smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1N)C(=O)c1ccccc1	4202125	RXUJHLUPWHVOPH-XCZPVHLTSA-N	528.653	3.276	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	4337271	GGWPBHXXWOWBBQ-XZOQPEGZSA-N	565.733	3.494	0	1	KGAF	
CC(=N)N1CCC(Oc2ccc(N(Cc3cc(C)nn3-c3cccc(C(=N)N)c3)S(C)(=O)=O)cc2)CC1	13487647	FIVLNKNLIFYQSP-UHFFFAOYSA-N	523.663	3.271	0	1	KGAF	
CC(=O)NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21	13641412	HDSDHCQNIZSACY-SANMLTNESA-N	518.013	3.500	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1cccc(F)c1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12	26179877	QANJTRGLLQDPDS-VQFWCGETSA-N	556.638	3.279	0	1	KGAF	
O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2o1	28711609	WUPBILRCQRTNRF-RUZDIDTESA-N	546.668	3.041	0	1	KGAF	
O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)CN1)[C@H]1CC(=O)N(Cc2cccc(F)c2)C1	29129538	TWWDDBWWIJXNSA-XVLIYFGKSA-N	581.635	3.488	0	1	KGAF	
Nc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(Nc5cccc(N)c5)nc(N[C@H]5CCNC5)n4)cc3)n2)c1	49679542	MOTMKDNZZLGTRL-SANMLTNESA-N	649.768	3.284	0	1	KGAF	
COc1ccc(S(=O)(=O)N2c3ccccc3CC[C@H]2CCS(=O)(=O)N2CCC(NCC3CC3)CC2)c(OC)c1	49708546	JZKUQQJGKRTKRL-DEOSSOPVSA-N	577.769	3.398	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CCCN(C)C)CC3)cc(-c3ccccc3)n2)CC1	49746564	GYSJGWRPHHOVIU-PMERELPUSA-N	679.863	3.257	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	58501993	YOHBOWGRGQAKAT-QBPKDAKJSA-N	524.151	3.430	0	1	KGAF	
CNC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC(F)F	59258614	PUQKNADZOBNSOT-HOTGVXAUSA-N	528.560	3.103	0	1	KGAF	
O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC[C@H](CCNS(=O)(=O)C(F)(F)F)C1	64528040	LDWKJEMTUZWRTE-MRXNPFEDSA-N	597.634	3.247	0	1	KGAF	
COC(=O)[C@H](CCCCNC(=O)Nc1cccc(F)c1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1	69061774	ICIFIVGFCVCZOR-NRFANRHFSA-N	511.554	3.035	0	1	KGAF	
CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1	72175776	KAAMQZKICBFHHV-UHFFFAOYSA-N	548.648	3.098	0	1	KGAF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O	84713210	LPUCXUCWIQBLNE-KCIBBDPESA-N	607.715	3.480	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1	95901571	VAXWNMUXFDPDKL-XTIYFVLHSA-N	501.583	3.006	0	1	KGAF	
CO[C@]1(CC[C@@H](C)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	119246383	BDENGJXHUIIQRH-AIPUIKTPSA-N	608.813	3.435	0	1	KGAF	in-man
NC(N)=NCCC[C@H]1N[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)CCN(CC2CCCCC2)C1=O	145222873	LXVAANGAZWTPKK-KAYWLYCHSA-N	518.706	3.276	0	1	KGAF	
Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN(C)C)C(=O)[C@H]24)c1	169308022	OMYYDNCOXUGSHA-BFYYRTBTSA-N	536.717	3.285	0	1	KGAF	
O=c1[nH]c(O)c(Cc2ccc(N3CCC(NC[C@H](O)Oc4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)s1	169716814	KUSOGUSJRWHOAC-HHHXNRCGSA-N	612.730	3.195	0	1	KGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccc(F)c([N+](=O)[O-])c2)c1	205409394	DSEQSPZXYSBJIV-YKSBVNFPSA-N	555.607	3.446	0	1	KGAF	
N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1	211073942	CDUNEFIKZYZKAG-QAPCUYQASA-N	551.427	3.175	0	1	KGAF	
CC(=O)Oc1cc(/C=C/NC(=O)[C@@H](N)Cc2c[nH]c3cc(Br)ccc23)cc(OC(C)=O)c1OC(C)=O	238765103	XRFDTDNOJHXGBS-YJJPMGAVSA-N	558.385	3.363	0	1	KGAF	
C[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]2CC[C@]3(C)[C@@H](CC[C@H]4[C@@H]5C[C@H]6O[C@]7(CC[C@@H](C)CO7)[C@H](C)[C@H]6[C@]5(C)CC[C@@]43C)C2)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	255208086	DVEBUDVLCZREQW-MMXJFYHDSA-N	752.983	3.108	0	1	KGAF	
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	255228628	LTVCFOSNIVVOBK-JKWAORCISA-N	618.808	3.042	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@]78O)C4)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O	255259439	PLEIFDPJRQVQHU-BXTHTCGASA-N	794.932	3.148	0	1	KGAF	
CC(C)C[C@H](NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)C(=O)NCCCCCNC(=N)N	261175755	UTUKQPRASMNYAZ-AQGJQOGFSA-N	687.930	3.291	0	1	KGAF	
NCCCCN(C[C@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)CCN1)[C@H]1CCCc2cccnc21	473155275	RBVVREZHHVXSTH-BDYUSTAISA-N	507.704	3.316	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cnc(Cl)[nH]c-7n6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906028	BQTRLDGHJJCFPM-YSRQYMLMSA-N	573.090	3.355	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587202302	CBPOYMIUKCEGRV-ZFZOTESZSA-N	641.729	3.340	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Br)c(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587284029	WXQXPASCQOECLS-RNPBDUJBSA-N	635.847	3.053	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccccc2OCc2ccc(F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292109	DCOVKJSPZWPNDI-ZRNVJYDMSA-N	646.620	3.355	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccc(F)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292819	CTFPOYBKZQDOGU-QYTFUOJBSA-N	655.628	3.123	0	1	KGAF	
COc1cc2c(cc1OC)[C@@]1(O)[C@@H](CO2)Oc2c(ccc3c2C=CC(C)(C)O3)[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587314450	JELJQUVAMGBMTH-XRIYEJQFSA-N	826.804	3.034	0	1	KGAF	
CN(C)C(=O)CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21	587550119	ZYHHTGLBMHTZPA-BWKNWUBXSA-N	523.339	3.447	0	1	KGAF	
COCCn1cnc2c1c(=O)n(CC(=O)n1nc(-c3ccccc3)c3cc(F)c(F)cc3c1=O)c(=O)n2Cc1ccccc1	587656737	LUGPHCWIFSDTSM-UHFFFAOYSA-N	598.566	3.050	0	1	KGAF	
CN(C)c1ccc([C@@H]2CC(=O)C[C@]3(N[C@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)[C@@H]2n2cncn2)cc1	962646797	XJDGPBYUYKVPRK-FDHFVPJWSA-N	529.519	3.425	0	1	KGAF	
COC(=O)[C@@]1(CC(=O)c2ccc3c(c2)OCCO3)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962920112	CWPJYXHMGPMCMU-DWACAAAGSA-N	519.506	3.196	0	1	KGAF	
O=C1C[C@@H](c2ccc(-c3ccc(-c4nc5[nH]c(O[C@@H]6CO[C@@H]7[C@H](O)CO[C@H]67)nc5cc4Cl)cc3)cc2)CN1	1772627700	GBBIPZGJBBBYGY-AGMLJSNMSA-N	532.984	3.455	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@H](NC(=O)c3cn(-c5cc(OC)c(OC)c(OC)c5)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	1857770619	GFBAIZKHVDBJSA-XNIDFOTDSA-N	674.663	3.453	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@@]34CCC5=C[C@H]([C@@H]6CC(=O)N[C@@H]6Cc6cnc[nH]6)[C@@H]6[C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)[C@](C)(CO)[C@@H]7CC[C@]3(C)[C@@]5(CC=C4[C@H]2C1)[C@@]67C	2356350273	ZBADKNITJXMVET-BNPNUTKBSA-N	850.063	3.009	0	1	KGAF	
C[C@@H]1C[C@]2(C(C)(C)O)CO[C@]3(O2)[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	2356377883	ONGQZGJDTPJPGP-FGHOQSCRSA-N	620.824	3.123	0	1	KGAF	
CC[C@H](C)C(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(=O)c1ccoc1)[C@H]3OC(C)=O	2356507193	XVZIBJCJWVZVHE-VQBJQHMISA-N	732.732	3.327	0	1	KGAF	
CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=C[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C=C[C@H]1C	2356521997	TWLSSYLEUORHPQ-ALOWAZPVSA-N	606.797	3.044	0	1	KGAF	
C[C@H](CC(=O)CC(C)(C)O)[C@@H]1C(=O)C[C@]2(C)[C@@H]3CC[C@@H]4C(=C3[C@H](CO)C[C@]12C)CC[C@H](O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)C4(C)C	2356528150	SOJXOLPPPQOURQ-UCEUJLBXSA-N	620.824	3.324	0	1	KGAF	
COc1ccc(C(=O)O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O[C@H]4CC[C@]5(C)C(=CC[C@@H]6[C@@H]5CC[C@]57[C@@H](OC)O[C@]8(C)[C@@H](C=C(C)C)[C@H](O)O[C@H](C[C@@H]65)[C@@H]78)C4)O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)cc1	2356580200	QHQXGHMCSYZYOX-KQQIXMMWSA-N	901.056	3.127	0	1	KGAF	
CO[C@@H]1CC[C@H](O)c2c1oc1c3c4c(c(O)c1c2=O)-c1c(c(Cl)c2cc(C)n(N)c(=O)c2c1O)C[C@@H]4OCO3	2356604364	TXIOMJATGBQNLX-XQQFMLRXSA-N	554.939	3.340	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O	2356823964	GQNWAMVWAYLDGZ-RQNKUPCGSA-N	749.991	3.131	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2C[C@H]3C[C@@]45CCC[C@@H]4C=C3C[C@H]2c2cccc(c2)C[C@H]2C[C@@](C)(C[C@H](N)N2)NC[C@](O)(CC(=O)O)CC5)[C@@H](N2CC=NC2)C[C@@H]1O	2356841778	MHPKRPLSYGEZBC-CHGAVFAMSA-N	747.038	3.415	0	1	KGAF	
C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1	95604872	HKFDJFYKRXTMJU-PZAXHNGJSA-N	524.633	3.499	0	3	KGAF	
CC(C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	786970	CPOUYAQGTVFKBZ-WUFINQPMSA-N	528.653	3.318	0	1	KGAF	
N=C(N)c1cccc(/C(=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)Cc2cc[nH]n2)c1	13442357	RENRTPDPFRTGRD-SILNSSARSA-N	500.584	3.273	0	1	KGAF	
COc1cccc(N2CCN(CCCCC(=O)N3CCN(CC(=O)Nc4ccccc4Cl)CC3)CC2)c1	28646748	UBMTYXGGCVWONI-UHFFFAOYSA-N	528.097	3.424	0	1	KGAF	
CCC(=O)[C@@H](F)CCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O	38377742	ZJRKLCDOMLGCGK-YKAZOUANSA-N	655.812	3.058	0	1	KGAF	
CCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)[C@@H](Cc2ccccc2)C1=O	44305522	GSCMPCDIQRJBIW-ZPZOKNLESA-N	632.752	3.471	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC[C@H]3CCCCN3)cc(-c3ccccc3)n2)CC1	49756290	GMVDYMGRVZXKQH-RSXGOPAZSA-N	609.724	3.314	0	1	KGAF	
CC(=O)Nc1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC2=O)c1	72138045	XNAQSWXXXWRKFZ-QXIHQKPUSA-N	666.753	3.134	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCCOCCN(C)C)cs2)c1	82081032	RUOCRXAXKQPNJS-QHCPKHFHSA-N	527.643	3.290	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)c4ccoc4)CC3)nc(NCCCn3ccnc3)c2cc1OC	82118868	QIKFRVSMNHWCSD-UHFFFAOYSA-N	505.579	3.291	0	1	KGAF	
O=C(CCN1CCCC1)Nc1cc2c3c(cc(NC(=O)CCN4CCCC4)cc3c1)C(=O)N(CCCN1CCN(C(=O)CCN3CCCC3)CC1)C2=O	82138064	OTLXGORCKBUXEG-UHFFFAOYSA-N	728.939	3.305	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](C)C[C@]2(O)C(=O)[C@@](C)(O)[C@@H]3[C@@H]4[C@H](C[C@@H](OC(C)=O)[C@@]3(COC(=O)c3cccnc3)[C@H](OC(=O)c3ccccc3)[C@@H]12)C4(C)C	84670946	ZBRDJTDBVDPIHK-JHMQMCJESA-N	677.747	3.327	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95599747	OSRSQIVQCQDSHH-OWOAZTCBSA-N	605.710	3.167	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O	95773569	QPGMDEPNDHHUAC-ZXPXOXBPSA-N	691.873	3.337	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1	95900823	OKSBXXIUCLCGOM-FWSIMYTDSA-N	515.006	3.406	0	1	KGAF	
CCCC[C@H](NC(=O)[C@H](C)c1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)CC	96300221	SZRVFZFCXLPGFM-DQZSVSAJSA-N	735.883	3.384	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC[C@]2(C(=O)O)C[C@@H]1O	100829680	JAJHTUPNVRLALX-RDZQWFFGSA-N	650.850	3.001	0	1	KGAF	endogenous,in-man
O=C(NC[C@H]1CC[C@H](CNC(=O)NS(=O)(=O)c2cccc(Cl)c2)CC1)NS(=O)(=O)c1cccc(Cl)c1	101220953	FKRQOYKCADMQPU-IYBDPMFKSA-N	577.512	3.476	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4cc(OC)c5ccccc5n4)CC3)nc(NCCCn3ccnc3)c2cc1OC	105126457	PZXRDOXAVSXASN-UHFFFAOYSA-N	625.734	3.455	0	1	KGAF	
O=C(NC[C@@H](C(=O)NO)N1CCOCC1)c1ccc(OCc2ccnc(-c3cccc(C(F)(F)F)c3)c2)cc1	116372348	TUCLSYCPLKVKNT-DEOSSOPVSA-N	544.530	3.282	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCCNC(=O)CS(C)(=O)=O	143003646	XQNPQCDWAUIUPF-UHFFFAOYSA-N	556.403	3.483	0	1	KGAF	
NS(=O)(=O)NCc1nnc([C@H](c2nc3ccc(-c4ccccc4)cc3s2)S(=O)(=O)CCC(F)(F)F)o1	149526458	FSUNAHQRORLLSK-QGZVFWFLSA-N	561.589	3.096	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	150539504	NJVQLRCYVPVJIW-IFUGPJDHSA-N	866.074	3.193	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21	165664799	BOGGISDUXXHOCD-KNZVSNRJSA-N	662.850	3.267	0	1	KGAF	
O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](c3ccccc3)N3CCNCC3)s2)s1)[C@@H](c1ccccc1)N1CCNCC1	169697781	HPBMRZIUKFYHDM-VSGBNLITSA-N	660.874	3.125	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1[C@@H]2[C@@H](O)[C@]3(OC2(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COCC(C)C)[C@@H]1OC(=O)c1ccccc1	238776995	BGRZHIQBOCLCPM-ZSZUFESYSA-N	662.773	3.385	0	1	KGAF	
CC1=C[C@@H](OC(=O)CNC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)C=CC=Cc2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O	253995000	BMOTVKZLRKTCNH-RHEJDTIPSA-N	772.924	3.359	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H]3O[C@]4(C=C(C)[C@@]1(C)[C@@H](OC(C)=O)[C@@]3(C)O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@H](C[C@@]42C)OC3=O	255200726	BPRFRXZPTGBRDQ-IOUAGCBPSA-N	574.667	3.026	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)/C=C/[C@H]1C	255273840	VRTOYGUQNUQDJB-GGNUWAOWSA-N	734.968	3.492	0	1	KGAF	
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1O	257394165	CEMJRABGGWOEJQ-PAXPWQAKSA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc(S(=O)(=O)NC2=NCCS2)cc1	299823010	CLWMVSZRJLCLKW-UHFFFAOYSA-N	519.608	3.083	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ncc[nH]c-7n6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586909907	FXNUDSXBWNUDCO-XZHOWWBMSA-N	570.731	3.210	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)cccc12	586934202	CPHWSVQXTAKUEG-IBGZPJMESA-N	611.672	3.358	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c(Cl)ncnc2[nH]1	587181145	UISWNUIIIJAFOI-MRVPVSSYSA-N	541.518	3.164	0	1	KGAF	
Cc1cc(C)c(-n2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c(C)c1	587300166	XNXBYPPAJTVLBI-OPDUNPQNSA-N	629.662	3.353	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CC2CCCC2)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311342	QTAUFVYRNHKPMT-QVOCDDILSA-N	604.652	3.372	0	1	KGAF	
CCCCCC[C@@]1(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314305	GGSUPPVXNCUZQY-WVTCYKEDSA-N	622.667	3.467	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC	587573433	WMJGRINGSXXDHR-NFQMXDRXSA-N	533.468	3.253	0	1	KGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O[C@H](O)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O	587606814	FAUWTSYUUHDKOW-KJFLZYBFSA-N	668.692	3.388	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)c(N3CCCC3)nc12	963152153	UMKMAORQKBMYEH-WMZOPIPTSA-N	511.604	3.395	0	1	KGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@](c3ccc(CN4CC=CC4)cc3)(c3ccccc3Cl)N2C(=O)[C@@H]2CCCN12	963220288	MWQJOOKNTYQKJE-QEMZJVQQSA-N	514.029	3.485	0	1	KGAF	
Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1	963669933	WLUYFGMCFLVVKN-UNCTUWKVSA-N	559.644	3.155	0	1	KGAF	
COc1cc(Cl)cc([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c1O[C@@H](C)C(=O)O	963685728	HWYDSKVKVGGJDZ-UWSFRGMNSA-N	569.010	3.322	0	1	KGAF	
CC(C)(C)c1ccccc1NC(=O)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1	1857757081	BXSHINGIMRSXOA-FQEVSTJZSA-N	609.573	3.325	0	1	KGAF	
CCOC(=O)CN1CCN(C2=Nc3cc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)ccc3OC2)CC1	1857769188	RLFTYHXFIPZMOD-UHFFFAOYSA-N	601.632	3.439	0	1	KGAF	
O=C(O)[C@H]1[C@H](C[C@]23CCCC[C@H]2CNc2ccccc23)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1	2356360860	QACGLJPBVFFDEW-QRNJPYRSSA-N	782.847	3.131	0	1	KGAF	
O=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNC(=S)Nc2ccc(-n3cccn3)cc2)C1	2356429612	BRBWHFSOOANHIM-CPASSRBFSA-N	543.741	3.150	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O	2356498603	YTPWZBXRZAQHQB-DLFVYJCBSA-N	661.844	3.379	0	1	KGAF	
CON1OC=CC=C(N)C=CC[C@H]2CC(=O)O[C@H](C)C=C[C@@H](O)C(C)=CCc3cccc(c3C(=O)O2)O1	2356681965	BURBYQXPXNPFEE-WTIAFYNJSA-N	512.559	3.358	0	1	KGAF	
CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O[C@H]5[C@@H](CO[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)O[C@H](O)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C)C(C)C	2356689520	LWNLIMWYZJSLNC-MCUNBLLMSA-N	855.116	3.164	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccc(F)cc34)C[C@H]12	2356765932	YUDJVAREOIEPMZ-MDMYPXSFSA-N	682.756	3.189	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	61947930	PKCNCLZVHJVMFK-YCRNBWNJSA-N	502.656	3.475	0	3	KGAF	
CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(C(C)(C)C)cc1	66123918	UAILLFNDGRWWFM-UTSVKBTJSA-N	519.642	3.151	0	3	KGAF	
CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1	72135844	ORWKFWCYNKUCPE-PKIQXVAYSA-N	669.783	3.173	0	3	KGAF	
CC(C)[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1	95570699	WQBHYZLXOZWOME-AREMUKBSSA-N	552.632	3.319	0	3	KGAF	
COC(=O)[C@]12CCCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCSCC1)C2	95605749	NVNVKDDOGFAPKM-BCHFMIIMSA-N	500.617	3.347	0	3	KGAF	
CN(CCO)c1cccc2c1S(=O)(=O)N(Cc1cn(Cc3ccc(F)cc3)nn1)Cc1ccccc1O2	96019506	KWQQMAVKLVNZTH-UHFFFAOYSA-N	523.590	3.391	0	3	KGAF	
CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21	777711	DHXKREUJERZSRN-RLWLMLJZSA-N	535.689	3.413	0	1	KGAF	
COc1ccc2c(C)c(CCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)c3ccccc3)c(=O)oc2c1C	15959633	FVMFAHOQBBJOKK-DNQXCXABSA-N	508.571	3.434	0	1	KGAF	biogenic
COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCCCN4CCN(C)CC4)cc32)cc1	22467197	VXMIBTWOHLDYJO-GDLZYMKVSA-N	563.743	3.057	0	1	KGAF	
CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H]([C@H](C)O)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O	26578257	ZTENKMSLGHZFRH-RBMRLHBJSA-N	542.673	3.174	0	1	KGAF	
Cc1cc2nc(-c3ccc(C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)cc3)[nH]c2cc1C	28712798	HYFWZDYVCMMQPR-SVBPBHIXSA-N	566.618	3.429	0	1	KGAF	
COc1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N32)cc1	43746582	HDXGXPZKHKFKEG-ZUIZJCIVSA-N	508.578	3.468	0	1	KGAF	biogenic
CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(C)(C)C)CSC1(C)C	72121216	LDPPPWHDMZASSP-OTJWULCMSA-N	667.917	3.018	0	1	KGAF	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2C(F)(F)F)C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])=C(C)N1	73369406	WNRRBZBUCDCTFP-LJQANCHMSA-N	547.439	3.220	0	1	KGAF	
CN(C)[C@@H](CC(C)(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC(C)(C)C)N(C)C)C(N)=O	84712082	GEQDRWGUNRVRSC-XYPUQJIVSA-N	760.037	3.493	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)S(C)(=O)=O	95755097	HZSXZCOBWRAVOF-YGKZAACZSA-N	586.633	3.390	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1c(C)noc1C)O2	95824107	JIVQXSOFFQOXNC-DQIAKBPPSA-N	618.713	3.010	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1	95834675	ZCYJFEXSTRECPH-MSCBGTKOSA-N	656.806	3.184	0	1	KGAF	
COc1ccc(CCNS(=O)(=O)c2ccc(-n3cc(COc4ccc(C=O)cc4)nn3)cc2)cc1OC	96933865	KZWPVMJNONGWMU-UHFFFAOYSA-N	522.583	3.197	0	1	KGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccc4c(c3)OCC4)CC2)C1	101441584	MUASMHOMZSYLAM-PGWJBFNOSA-N	517.548	3.001	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCCSC)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104645796	HLVDYSISINBXSG-JTHBVZDNSA-N	502.633	3.382	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)CSC(=S)c3ccccc3)nc(NC[C@H](C)O)c2cc1OC	105112007	UUFBMDFMUVTESR-KRWDZBQOSA-N	543.715	3.443	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc(F)c(F)cc3F)CC2)C1	118805916	RXMFBMGYDLRAHZ-UHFFFAOYSA-N	520.519	3.468	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccccc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1	144613627	JQBLEZFAFVGRNY-QFIPXVFZSA-N	547.655	3.163	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1nc(O)c(CCNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C	150342140	OOTASVYBVWGNJP-WVEKZYIFSA-N	897.090	3.500	0	1	KGAF	in-vivo
C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5CC(C6=CC(=O)O[C@H]6O)=C(C)[C@H]5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32	169301724	WAYQENSGHSXFCW-LHLDKOIFSA-N	628.715	3.332	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169319704	DMTWTSCIJIGXEM-OIJZNPKMSA-N	762.953	3.003	0	1	KGAF	
CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC)[C@H](O)[C@@H]3O)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	169360649	YDPZWNKTZNATQR-XSHYICCESA-N	808.019	3.444	0	1	KGAF	
COC(=O)[C@@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccnc3ccccc13)N(C)[C@@H]2c1ccnc2ccccc12	169367064	UIHCXYXGFGNYNJ-SKTIGWRFSA-N	538.604	3.344	0	1	KGAF	
C[C@@H](c1cc(C(=O)N2CC[C@H](O)C2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1	169701218	HZZBKALMRDSISL-KKSFZXQISA-N	513.541	3.312	0	1	KGAF	
Cc1cc(CN2CC[C@@H](O)C2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O	169711417	YABPJBHUPZDYJA-OAQYLSRUSA-N	512.404	3.343	0	1	KGAF	
C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cncn1	207270825	ZBIYVIOSDQBGRR-IKGLDXFJSA-N	508.508	3.429	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=S)NCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	254043332	KUEPVFPKOCCRJQ-KIYWWUOHSA-N	955.310	3.368	0	1	KGAF	
C/C=C/[C@H](NC(=O)OC(C)(C)C)[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	299808475	VARMQVXHTWHHLL-BDTOCNSWSA-N	819.942	3.300	0	1	KGAF	
CC(C)[C@H]1Oc2ccc(cc2)C=CNC(=O)[C@H]([C@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C	299810952	YCOHIMQJGPGODE-DYFQPDDQSA-N	584.717	3.067	0	1	KGAF	
COc1ccc([C@@]2([C@H]3CCCN3C(=O)OC(C)(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587298785	CFIOZBUGVSGIHE-FYDCRGPQSA-N	721.756	3.200	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCN(Cc4ccccc4)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300325	ATHDTOXCBNSIBG-GGRBKZDTSA-N	653.684	3.202	0	1	KGAF	
C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	1772575060	FFXRJEAGKNFGAX-NDEPHWFRSA-N	592.718	3.440	0	1	KGAF	
O=C(Nc1ccc(-c2cn3c4c2=CNC(=NCCCCCCC[C@@H](O)CCCC3)N=4)cc1)N1CCOCC1	1772637648	RSCAIJXVGDMQRL-XMMPIXPASA-N	520.678	3.221	0	1	KGAF	
Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CCNS(C)(=O)=O)C[C@H]2c2ccc(F)c(F)c2)oc1Cl	1857543108	IFEZKPVXFMCRIB-BIENJYKASA-N	576.453	3.449	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1	1857743502	NODOLTRBPIFGCQ-ISVKHVEWSA-N	606.805	3.107	0	1	KGAF	
COc1cc(C=C(C[C@@H]2c3cc(CCO)ccc3CC[C@@H]2CO)C(=O)O[C@@H]2[C@H](OC(=O)CC[C@@H]3C[C@H](C)CC[C@@H]3CCO)[C@H](O)[C@H]3O[C@@]2(O)C=C[C@H]3NC[C@@H](C)O)ccc1O	2356352594	XANMSKXEUCNDKW-KQECAMNUSA-N	852.031	3.443	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)[C@H](CCO)Oc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O	2356359828	TUJVLTMEQUFNKW-MACORMEFSA-N	669.816	3.486	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)OC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC1=O	2356427317	WBSKRKWHUWMBFP-DXSZVSTRSA-N	639.831	3.296	0	1	KGAF	
CN[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@@H]1c1ccccc1)C(C)C	2356484218	MOBWQUBAQMJFGS-XFTNXAEASA-N	540.664	3.364	0	1	KGAF	
CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H](O)[C@H]2C[C@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@H]2C(=O)O[C@H](C(C)=C[C@@H]2CC[C@H](O)[C@H](O)C2)[C@H](C)[C@H](O)CC1=O	2356497379	LSYLBCMNBQURNP-HQGCLAANSA-N	763.966	3.165	0	1	KGAF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@]4(C)[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]45C)[C@@]3(C)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O	2356610036	STXDSCYYKKEUSA-QIBOFWEVSA-N	797.036	3.352	0	1	KGAF	
CC(=O)OCC(=O)O[C@@H]1[C@@H]2[C@H](Oc3ccccc3)[C@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)[C@]1(OC(C)=O)C[C@@H]1C(=O)C(C)(C)C[C@H]12	2356738592	MLEMRUJKRXLUOK-SCXKSWPESA-N	686.751	3.116	0	1	KGAF	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]21	38151029	AOOMOTBTLDPMHP-YCINUXDISA-N	552.450	3.154	0	3	KGAF	
COC(=O)[C@H](c1ccccc1)N(Cc1cccc(CN([C@H](C(=O)OC)c2ccccc2)S(C)(=O)=O)c1)S(C)(=O)=O	38152149	NVFXSDRCIHISOF-UIOOFZCWSA-N	588.704	3.038	0	3	KGAF	
C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)CCO)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O	13583011	UPGAAMXWKJXGSM-BHQPJMTKSA-N	517.711	3.302	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C	13739993	MVLNSZDNXAOLPJ-BZSNNMDCSA-N	519.511	3.340	0	1	KGAF	
CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1	26273260	LQTJOPPTSIYEES-SANMLTNESA-N	585.705	3.253	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@@H]1C(=O)NC(C)(C)C	28760620	NNQLVRVACLOQHS-LAMLPGAKSA-N	630.786	3.354	0	1	KGAF	
C[C@@H](O)CNC(C)(C)CC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1	29463604	ZGDAYGZVQDCMKU-YIXXDRMTSA-N	521.702	3.334	0	1	KGAF	
O=C(CN1CCN(Cc2cccc3c2OCO3)CC1)Nc1ccc2c(c1)CCc1nnc(Cc3ccccc3)n1-2	44359378	NACPXUWXACLEPF-UHFFFAOYSA-N	536.636	3.442	0	1	KGAF	
O=C1CNC(=O)N1c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1	72110413	PDSNPKNFICYVBX-SANMLTNESA-N	513.635	3.164	0	1	KGAF	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)OCc1ccccc1	72175968	SYMYSRHZDHWKRQ-NSGJQZOKSA-N	609.683	3.340	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	82199545	NDDOMQIHBHQVLI-LTTQSNNQSA-N	509.647	3.475	0	1	KGAF	
CO[C@@H]1CC[C@H](O)c2c1oc1c3c4c(c(O)c1c2=O)-c1c(cc2c(Cl)c(C)n(N)c(=O)c2c1O)C[C@H]4OCO3	83923980	UYHFQKIVQOXRMB-YNEHKIRRSA-N	554.939	3.340	0	1	KGAF	in-vitro
CC(C)[C@@H]1OC(=O)C[C@@H](c2ccccc2)OC(=O)C[C@@H](c2ccccc2)OC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C1=O	85552747	PRZLSSSUPGEMFV-BBASFHMESA-N	552.624	3.269	0	1	KGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1ccncc1)O2	95703534	NLFSWGHGYXLIAA-XHNVNVPESA-N	504.587	3.145	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809855	FJCMZQMNRAVQQH-CEFNRUSXSA-N	675.812	3.408	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95821035	SGMICWNHOXKECI-XHNVNVPESA-N	615.671	3.446	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95832948	HPUYAVSHZWULCP-GCOVDLRRSA-N	578.670	3.373	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C	95865237	KKVJUEGXFMGVMZ-HOIFWPIMSA-N	543.583	3.337	0	1	KGAF	
Cc1ccc(C(=O)N2CC[C@H](O)C2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1	96271618	ZABJYWYLRODREW-VXKWHMMOSA-N	501.023	3.065	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)CO	100727788	WMAVLUSBTYUOER-DSBYRVASSA-N	541.645	3.470	0	1	KGAF	
O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CC=C(c2ncc([C@@H](O)CO)cc2Cl)CC1	141064694	LEQUWEAXSVQMKU-KRWDZBQOSA-N	505.902	3.375	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(=O)CCC(=O)NCCCc4ccc(O)c(C5=N[C@@H]([C@@H]6SC[C@@H](C(=O)O)N6C)CS5)c4)CC3)cc21	150621258	CXWRVFODFZAXCO-RFJHRSFGSA-N	856.952	3.173	0	1	KGAF	
COc1ccc(CN2CCN[C@@H]([C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)C2=O)cc1	169701582	LAYJOTDSIADFSB-FBCAFTLCSA-N	727.884	3.285	0	1	KGAF	
CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCNCC4)ncc32)c1F	169709999	IGWKRBJOHCFQRT-UHFFFAOYSA-N	542.616	3.496	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1[C@@H](OC)[C@@H](OC)[CH][C@H]2[C@H](OC(=O)/C(C)=C/C)[C@@H](C)[C@@H](C)[C@@H](O)[C@@H]3[CH][C@@H]4OCO[C@@H]4[C@H](OC)[C@H]3[C@H]12	255201821	CDISHRNQPGNHGJ-WKOMXYQTSA-N	592.726	3.076	0	1	KGAF	
COC(=O)/C=C\[C@]12COC(C)(C)[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]312	257405733	DJFLHRMMRIDIKR-KALBOJBSSA-N	586.634	3.455	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1	257618697	XCHARIIIZLLEBL-OJWKJWRFSA-N	664.833	3.093	0	1	KGAF	endogenous,in-man
CN1C[C@H](CC2SCCCS2)O[P@]1(=O)OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(O)nc2=O)C[C@@H]1O	299849727	RYYURYAVRLGORX-RWSILOENSA-N	584.451	3.005	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O	299857419	CVDUKFSEKHYCQK-IPLXUGDNSA-N	740.987	3.232	0	1	KGAF	
Cc1ccc(Cn2c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)nc3ccccc32)cc1	587298034	JHIAYCSOYZCVHM-COBYIGCBSA-N	666.683	3.344	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(OCCc4ccccc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587307618	KICGAJOPVWAJLQ-NVGCTPTOSA-N	642.657	3.259	0	1	KGAF	
COc1ccc(-c2ccccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587307659	NXYBWZUKQYLNNF-XJSBJYOESA-N	628.630	3.313	0	1	KGAF	
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587322878	XBVLHXUJULYSPA-HZZPTVMTSA-N	722.828	3.009	0	1	KGAF	
CCc1ccc(-c2nc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cs2)cc1	587323230	YPYFEMVRTGETGW-QSPQLFMXSA-N	633.675	3.323	0	1	KGAF	
N=C(N)c1cccc(N2C[C@H](NS(=O)(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1	653718782	FMYZVNGLLMHTNV-AREMUKBSSA-N	560.724	3.472	0	1	KGAF	
CCOc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O	653813195	TYURBSBSKJOJHD-LHIMOPHOSA-N	510.495	3.056	0	1	KGAF	
CN(C)c1ccc([C@@H]2CC(=O)C[C@]3(N[C@@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)[C@@H]2n2cncn2)cc1	962646801	XJDGPBYUYKVPRK-LVVCFHABSA-N	529.519	3.425	0	1	KGAF	
COc1ccc(CNC(=O)c2cc([C@]3(C4CCCCC4)c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)c[nH]2)cc1	963200718	FPRXIFDVXNTURK-ZBKIVJSUSA-N	556.667	3.258	0	1	KGAF	
C(=C/c1ncc2ccccc2n1)\c1cn2c(-c3ccc(N4CCNCC4)nc3)cnc(N3CCOCC3)c2n1	1772626137	OPCYKWHGLCZEEK-VOTSOKGWSA-N	519.613	3.151	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1cn([C@]23C[C@H]4C(=O)N[C@H](Cc5ccccc5)C(=O)N4[C@H]2Nc2ccccc23)c2ccccc12	1857598116	FETKGWYJMCJTFQ-CLWBWSEQSA-N	664.766	3.247	0	1	KGAF	
C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(CN(C)C)c4)n(C)nc3c2=O)CC1)c1ccccc1	1857775063	UMMSVZSTXHYABX-JOCHJYFZSA-N	542.684	3.406	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC)Oc2ccc(OC)c(c2)C=CNC1=O	2356593229	BZZQDUJJXJCFBF-DFCZSKQWSA-N	647.817	3.037	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H](C[C@@]2(C)[C@H](C)C(=O)CC[C@H]2C)C(C)=CCc2c(O)c(Cl)c(C)c(C=O)c2O)O[C@@H]1CO	2356684379	QINPQFODEODUKM-AKXXFYACSA-N	599.117	3.232	0	1	KGAF	
CC(=O)O[C@H]1C=C[C@H](C(C)(C)OC(C)=O)[C@H]2[C@@]3(C)OC[C@@]12[C@@H](OC(C)=O)[C@H]1[C@@H](OC(C)=O)[C@@](C)(OC(=O)c2ccccc2)C[C@@]1(OC(C)=O)C3=O	2356866488	VNPGDSQQFDEFHO-IRXAAUBNSA-N	712.745	3.221	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@@H](NCC)C=C1	2356867931	WXMMWOBRZFGUIJ-GKAFBRTNSA-N	510.587	3.322	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	787243	OWYDJCZTSVIRQZ-PKTZIBPZSA-N	505.059	3.156	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NC[C@H](O)c2ccccc2)c1	4380784	OPIRYKOVRALZTJ-AFESJLNVSA-N	504.583	3.354	0	1	KGAF	
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	26257605	RFIOXRBNOOOVFK-NDEVUPSOSA-N	595.803	3.266	0	1	KGAF	
CC(=O)NCc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1	27555212	JINBNBDWOWBTIS-WTOCPUKLSA-N	616.759	3.052	0	1	KGAF	
CN(C(=O)Cc1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1	28472149	YGDNZEQEQWCWEU-AHKZPQOWSA-N	525.646	3.113	0	1	KGAF	
C[C@@]1(O)[C@H](O)[C@@H](CO[P@]2(=O)OCC[C@@H](c3ccc(Cl)c(Cl)c3)O2)O[C@H]1n1cnc2c(N)ncnc21	28710201	CUECTOOFUJAKIT-FLGJRKHASA-N	546.304	3.028	0	1	KGAF	
CCCS(=O)(=O)c1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc(C(=O)O)n1	29329366	LTTIGVCCIQLIQQ-INIZCTEOSA-N	582.422	3.420	0	1	KGAF	
COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2c2ccc(CO)cc2)c1O	43121595	PVLCYETZWWPUKN-GHUXWVSLSA-N	536.592	3.417	0	1	KGAF	
COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)cc3oc2=O)ccc1O	64447245	JURYCYSCKRZQLD-YYZJCXNBSA-N	624.599	3.217	0	1	KGAF	
CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(-c2ccc(F)cc2)s1	71341657	BBNUOLZUSOKOOD-WOVIWESZSA-N	578.670	3.439	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C(=O)OCCN)C(C)C)cs1	82070196	RXYJUTWEOGEVCG-QFIPXVFZSA-N	525.631	3.456	0	1	KGAF	
CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82237191	HYMOSHOSRIEMAC-NGYIFUPDSA-N	517.070	3.322	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	95606268	WPCFURQHDKJTAG-HDMDQHEYSA-N	846.035	3.493	0	1	KGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)O3)c1	95818608	YAVDRKGPTUCBGB-ANSQWYIGSA-N	557.644	3.437	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)C4CCOCC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95834951	PONAXCTYUQIVCB-UNVFRBQDSA-N	568.671	3.444	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1	95901427	WERZBRNJFLNQTM-AVRHNVJQSA-N	530.577	3.411	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H](C(N)=O)C1)[C@@H](C)CC	96300147	YHZGEJWBKIOHAE-CWIUVJIZSA-N	735.883	3.071	0	1	KGAF	
COCCCn1c(=O)nc(-c2ccc(N3CCN(C)CC3)nc2)c2oc3ccc(-c4cnn(C)c4)cc3c21	96906339	WMBYTIHDUMPSEN-UHFFFAOYSA-N	513.602	3.394	0	1	KGAF	
COc1cccc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC	104480844	WXCLWEYTFOQSBE-KAYWLYCHSA-N	575.662	3.475	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc2cccc(OC)c2OC)cs1	104943727	SEGDYXVMNCLCAF-HXUWFJFHSA-N	572.709	3.468	0	1	KGAF	
O=C(c1nn([C@H]2CCCN(Cc3ccccc3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112939998	AEDFZMSOPOQMES-NRFANRHFSA-N	506.628	3.147	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1	169357226	ZDFGKRBKHGJHPV-ZOYBQHIUSA-N	606.716	3.379	0	1	KGAF	
Cc1ccc(NC(=O)c2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12	169700804	CGZDWSYPIFTLCV-UHFFFAOYSA-N	500.611	3.497	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOC[C@@H]2CO)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl	211029253	XVQYLXCCZQNJKO-LIRRHRJNSA-N	511.431	3.051	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](CO)C(N)=O	261138763	MRCDHZSNHRPKED-AIMFJYEQSA-N	991.130	3.160	0	1	KGAF	
C[C@]1(c2cc(Cl)ccc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283675	VHKMQFRMTVPYEB-MJCVKICDSA-N	649.874	3.227	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(F)ccc(Br)c2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289951	RQJOFJWFBRNPGS-BPVHMPAHSA-N	653.837	3.192	0	1	KGAF	
COc1cc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)ccc1F	587290265	ITDFGZRRYFGNNR-RDZCSRKXSA-N	646.620	3.452	0	1	KGAF	
Cc1cccc(-n2cccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1C	587299838	WHGOMELIVDAKNV-HJSWHDQHSA-N	615.635	3.045	0	1	KGAF	
COC(=O)[C@@H]1CC2=Cc3nc4nc(O)nc(O)c4cc3C[C@]2(C)[C@@H]2[C@@H]1[C@@H]1CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]2O	587562466	BFSAJEXJCVYIME-OWNOGNFSSA-N	535.597	3.064	0	1	KGAF	
COc1ccc([C@@]2(c3ccnc(C)c3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1OC	961790497	VGLKWPMKUGIMSK-FHFPRHJOSA-N	608.695	3.391	0	1	KGAF	
NS(=O)(=O)c1ccc(CN2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1	1772625462	RLFLFPCKSKIEKK-FVCGPZGOSA-N	539.051	3.281	0	1	KGAF	
Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3	1857577145	KLPAPRYWQRQOED-UHFFFAOYSA-N	594.612	3.322	0	1	KGAF	
Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2cnc3ccccc3n2)[C@@H]2CCOC2)CSC1(C)C	1857632938	ODVGJPWEYXKMAT-QIKDPMKVSA-N	724.884	3.158	0	1	KGAF	
CC(=O)O[C@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C	2356457478	QKWHLZKZSPMLQZ-UBQABLLMSA-N	528.642	3.058	0	1	KGAF	
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	2356539390	MYEJFUXQJGHEQK-POBCNVIQSA-N	530.658	3.014	0	1	KGAF	
CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@@H](CC)NC(=O)c2ccc(C(=N)N3CCC(O)CC3)cc2F)CC1	26396817	NSXMNJVSOKYCEJ-XMMPIXPASA-N	546.684	3.334	0	1	KGAF	
CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)c1ccccc1)C(C)C	26501498	DUKKUIJHICDQFE-YSSHQTOGSA-N	624.823	3.031	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCP(=O)(Oc1ccccc1)Oc1ccccc1	26574550	SGNDOZCVRGPBDJ-SFTDATJTSA-N	505.508	3.134	0	1	KGAF	
CCOC(=O)C[C@H]1O[P@](=O)(OC[C@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21	26675598	YOLJQHZMNWACNZ-LCUMETKZSA-N	512.839	3.180	0	1	KGAF	
CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CN(C(=O)CCCCC(=O)OCC)CCN1C(=O)CCc1cc(OC)c(OC)c(OC)c1	26942580	WPUFKHZZOQZYIE-QAXCHELISA-N	754.922	3.203	0	1	KGAF	
CC[C@@H](C)CNC(=O)C[P@](=O)(O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	27300874	ZQDBBPUTYSTPQE-DGPQKAOFSA-N	662.769	3.494	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(CC(=O)Nc3ncc[nH]3)C1=O)C2	27316059	SJADVKJBKUIVDK-VGNCIJBISA-N	608.765	3.117	0	1	KGAF	
COCC(=O)NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1	27431965	KGDZBOMXHSDSOS-RUZDIDTESA-N	573.138	3.001	0	1	KGAF	
C[C@@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(CCOc3ccccc3C(N)=O)c2)CC1	40412461	ZEZFESFLOSRPCK-OAQYLSRUSA-N	501.583	3.159	0	1	KGAF	
CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C)cn4)nc32)[C@H](O)[C@@H]1O	49746981	CEIXOLCMCOWYMV-MDULWEFBSA-N	609.735	3.020	0	1	KGAF	
CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2OC)C(=O)O[C@@H](C)[C@@H]1OC(=O)[C@@H](C)CC	73243040	OTKCEAJVYKSBGV-YZPRMZNCSA-N	534.606	3.003	0	1	KGAF	
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccccc2)N2CCN(S(=O)(=O)CC)CC2)CC1	73292360	BDNJKHFQQJXFNJ-SSEXGKCCSA-N	618.866	3.044	0	1	KGAF	
CO[C@H]1C[C@@H](O)[C@H](OC)c2oc3c4c5c(c(O)c3c(=O)c21)-c1c(cc2cc(C)[nH]c(=O)c2c1O)C[C@H]5OCO4	85562648	PGRSDWZKKHDDAE-ZXORJKPCSA-N	535.505	3.124	0	1	KGAF	
CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC	95578771	VJOMUGCLHKOLJU-QLADTWODSA-N	524.706	3.477	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95709153	CFOMXGLRUGTVCI-UNVFRBQDSA-N	518.614	3.073	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95855288	OSOZDPAMGFFICY-PBDKAQRYSA-N	617.746	3.037	0	1	KGAF	
CCCNC(=O)N1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95867748	MKPFNOFVGQTMAY-XMMPIXPASA-N	540.686	3.378	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1	95901503	FJJBSMMGLKBUIQ-BUZLNKNLSA-N	503.555	3.043	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCc4ccccc4F)O[C@H](CO)[C@H]2O3)c1	95901834	UQAGOAYYXRCKNS-NZIYMESCSA-N	556.612	3.336	0	1	KGAF	
COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52[123I])c2ccccn2)CC1	102888546	YTOGOMGUCNEXIR-XNHRRBRJSA-N	564.461	3.171	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCN(C)C)cs1	104944806	GRJTXJXLCTWJCZ-HSZRJFAPSA-N	628.777	3.230	0	1	KGAF	
NC(=O)n1cc(CC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3)C[C@H]3C[C@H]32)c2cc(OCCO)ccc21	148187273	IUCAIFILFCWPFN-ZLUZWTFRSA-N	546.502	3.008	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)O	169319408	HFNYGDLEULFDOF-HBLAKGRZSA-N	832.008	3.405	0	1	KGAF	
C[C@@]1(c2cc(NC(=O)c3cnc(OCc4ncco4)cn3)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1	223567444	OXVSBNLXZOHRER-XOBRGWDASA-N	512.395	3.455	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O[C@@]34CC(=O)O[C@H](c5ccoc5)[C@@]3(C)[C@@H](OC(C)=O)[C@H](C(=O)[C@H]4C)[C@]21C	255222235	KBFRUTVJXWMSRC-UVVZFUHXSA-N	646.686	3.267	0	1	KGAF	
CCN(CC)c1ccc(-c2nn(C(=O)Cn3c(=O)c4c(ncn4CCOC)n(Cc4ccccc4)c3=O)c(=O)c3ccccc23)c(O)c1	587666557	DBCDIKHYHREWCI-UHFFFAOYSA-N	649.708	3.324	0	1	KGAF	
Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O	587742994	MWBVQXXHPIOSAY-IGVCVVJESA-N	772.713	3.251	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1nc(-c2ccco2)n2ccccc12	961946991	DFUFVGGAQLYFJO-MIUCGUHXSA-N	563.614	3.375	0	1	KGAF	
COc1ccc([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)C(=O)c2c[nH]c3ccccc23)cc1OCC(N)=O	963817785	PWQUCFJYDFOEGQ-MHZLTWQESA-N	543.576	3.415	0	1	KGAF	
COC(=O)[C@H]1C[C@@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CN1	1772598252	MTRVVVZWNCZPGY-NLSFWIRASA-N	512.969	3.205	0	1	KGAF	
COc1cnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c(C(F)(F)F)c1	1772640077	RULYSYJNGRSJSA-UHFFFAOYSA-N	502.501	3.113	0	1	KGAF	
CS(=O)(=O)N1CCN(c2ccc(CO[C@H]3CO[C@@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1	1857764441	XCTNHFBMYIPRDU-VJXHGUGDSA-N	547.077	3.103	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O	2356323103	IFGOPJQBSCYFNZ-ROQCHDOVSA-N	768.960	3.125	0	1	KGAF	
CCCCCC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@@H]1OC(=O)[C@@H](C)CC	2356428414	KUQHIFVAWNVHTI-VFXYDGDSSA-N	534.606	3.092	0	1	KGAF	
CC(=O)OC[C@]12CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@@H](O)[C@@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@@H](C(C)(C)O)O1	2356453813	MTUVNDNQOWCQSL-MTXAUEFSSA-N	722.913	3.014	0	1	KGAF	
NCCCCNC(=O)[C@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCN	2356643333	PIHIJDUVKHNVTR-JJZPZGAKSA-N	704.464	3.356	0	1	KGAF	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356689501	LIGQJHJGPOMQOW-RLWJYNJOSA-N	564.760	3.228	0	1	KGAF	
CC=C(C)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)C=C(C)C=CCC(C)=CCc1nc(OC)cc(O)c1C	2356730660	YOABQWAFUPWWEW-IGJWVPEFSA-N	547.689	3.273	0	1	KGAF	
CC(=O)O[C@@H](C)[C@@]1(O)CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]21C	2356748027	OZHBHGCAZRASMM-VPDAYCQKSA-N	530.658	3.138	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@H](C4(c5ccccc5)CCCCC4)C=C[C@@]32C(=O)O)ccc1O	2356825893	HGDFDLGZKWZKNO-BUJAAXDGSA-N	823.896	3.457	0	1	KGAF	
CNC[C@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3C=CN=C3[C@H]2c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356832672	JVZWSKISOYFZOQ-ACTRXOLUSA-N	753.761	3.281	0	1	KGAF	
CCOC(=O)C1=CC(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC)C[C@H]([C@](C)(O)CCCCO)O3)O1	2356852630	QRQCMMAXQXPBJM-UCWYJRDXSA-N	601.696	3.456	0	1	KGAF	
CCCCC[C@@H]1C2=NC=CC2=CN1O[C@@H]1[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]1O	2356863086	UPMQCPYVVXICPN-LQFLNJHYSA-N	676.675	3.426	0	1	KGAF	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccco2)cc1	933753	GNGWUKPXOSHQRE-HXUWFJFHSA-N	508.593	3.267	0	3	KGAF	
CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@@H](CO)NC(=O)OC(C)(C)C)nn1	17306999	BCHGNZNUZGBKMZ-YADHBBJMSA-N	625.768	3.152	0	3	KGAF	
CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCc2ccccc2)C(=O)C(=O)N1CC1CCCCC1	95568803	VNGHGCABBCACPA-SVBPBHIXSA-N	538.733	3.392	0	3	KGAF	
CC[C@H](C)C[C@H](NC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(OS(=O)(=O)O)cc1	14960162	RMBCXXFJOKTZFD-DPSWKAHMSA-N	531.631	3.144	0	1	KGAF	biogenic
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccccn3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)CO[C@H]2C=CC=C[C@@H]21	26574760	UVWSSLNWVLOXPY-AVPAVXMASA-N	723.793	3.103	0	1	KGAF	
CCc1ccc([C@@H]2CN3C(=O)CN(CCCN4CCOCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1	26787393	XOJKMCLZVULXBO-QABMSTFYSA-N	500.643	3.484	0	1	KGAF	biogenic
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O	29398698	OZQNRPOHMYPZKM-MFJUNVKRSA-N	702.856	3.250	0	1	KGAF	
C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1	34717956	KLTHRFBUGAHCDB-NUZLPUNMSA-N	708.734	3.172	0	1	KGAF	
CCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1	34787177	ODHPWNPECYPNFQ-IZZNHLLZSA-N	518.676	3.190	0	1	KGAF	
CSc1ccc(CN[C@H]2CCN(C(C)=O)C[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	40953710	JZPMYTFIIOECOU-VXKWHMMOSA-N	522.593	3.053	0	1	KGAF	
O[C@H](COc1ccc(C(c2ccc(OC[C@@H](O)CN3CCOCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1)CN1CCOCC1	64526852	LPLSKTIANYXCPW-ZEQRLZLVSA-N	622.603	3.241	0	1	KGAF	
COc1cc2nc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	82131066	GDYABNKTECKYBH-JOCHJYFZSA-N	518.618	3.257	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C	82237198	SKZWGYWGXXWKHB-GMAHTHKFSA-N	507.075	3.402	0	1	KGAF	
COC(=O)CN1C(=O)N(C[C@H](O)CN2CCN(c3ccccc3Cl)CC2)C(c2ccccc2)(c2ccccc2)C1=O	84671750	HXPGCTYWZCUGRJ-RUZDIDTESA-N	577.081	3.204	0	1	KGAF	
C[C@@H]1CCCCO[C@@H](CN(C)CC2CC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	95753605	DRBRVKGUSIXHOZ-AXMKBWGCSA-N	539.739	3.195	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95834132	ODDCKWVMRJKSCO-GXZWQRSESA-N	513.595	3.024	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95847504	ZRKVOTAGVGLVGH-CZBREUMFSA-N	617.746	3.037	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95856825	YFTRPLDSKVYZRV-GAKIBJFNSA-N	615.709	3.485	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95860396	YHPGSYJSBQWSKM-BUEREQSYSA-N	566.680	3.183	0	1	KGAF	
CONC(=O)C12CC3C[C@@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2	96173325	OPLQSNBBJNOQAA-AHCHKYDKSA-N	649.818	3.236	0	1	KGAF	
O=C(Nc1cccc(C(=O)O)c1)N[C@H]1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(c2ccccc2)C1=O	100847614	DKGOEZIRYKWHII-VWLOTQADSA-N	541.564	3.209	0	1	KGAF	
COc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@@H](CCCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1	103251276	JHKYWRMDSIQKSV-FQEVSTJZSA-N	520.977	3.442	0	1	KGAF	
COc1ccc(CCNc2nc(N3CCN(CCNC(=O)c4ccncc4)CC3)nc3cc(OC)c(OC)cc23)cc1	105127968	NLRLJXMKEAQUEN-UHFFFAOYSA-N	571.682	3.257	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)C5CC5)CC4)cn3)nc2n1C1CCCC1	117743536	JCQNVDWBZKTHFF-UHFFFAOYSA-N	502.623	3.445	0	1	KGAF	
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)N3CCc4ccccc4C3)CN2C1=O	150603488	PHNPLAFETKTKDF-UICGGYPTSA-N	727.881	3.048	0	1	KGAF	
CN1C(=N)N(C)[C@]2(Cc3c([nH]c4ccccc34)[C@@]3(C(=O)N(C)C(=N)N3C)[C@H]2c2c[nH]c3cc(Br)ccc23)C1=O	166644650	LVABJUZWHKWSAZ-YNOBPPCASA-N	587.482	3.363	0	1	KGAF	
COc1ncc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cc(Cl)cc(F)c4-c4noc(C)n4)cc3F)COC2)cn1	169289014	CAOFUTXBTGKTNT-GFCCVEGCSA-N	585.955	3.213	0	1	KGAF	
COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1	169770223	QNISEZCVXPRNND-GSPBAPLPSA-N	564.727	3.211	0	1	KGAF	
C[C@H](C1=NC[C@H](C)CC1)[C@H]1CC[C@@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	255262708	RNAUMZTYLWINNH-OALUMGEISA-N	577.803	3.308	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@H]3[C@H](O)C[C@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@@H]6C[C@@H](OC(C)=O)[C@]6(C)[C@](O)(C(C)=O)CC[C@]76O)C5)C[C@H]4OC)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O	255277746	WQHNOBHMWYBRHE-RGYZANJRSA-N	955.145	3.119	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCc2ccc3c(c2)OCO3)[C@H](C)[C@@H](O)[C@]1(C)O	299813583	YAFVFSARIVWYJU-JUAHRQQVSA-N	985.292	3.054	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)CCOc4ccc(F)cc4)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	299882619	QBINAKVEEPFGQJ-KNQAVFIVSA-N	566.634	3.031	0	1	KGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1	586936461	NNQTUSVYYXVCKA-GFCCVEGCSA-N	542.264	3.482	0	1	KGAF	
COC(=O)c1cc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)ccc1F	587291723	ULFVPMBANLKUOO-KPDQASITSA-N	674.630	3.230	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccn2-c2ccc(I)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293340	FUYDZUIZBQWKHK-RHDLFITASA-N	713.477	3.033	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(=O)Nc4cc(SCc5ccccc5)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315088	OZPXCKASIQXUIF-UBTCXBLVSA-N	685.707	3.036	0	1	KGAF	
C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N4CCOCC4)cc(CN4CCOc5c(F)cccc54)c3o2)CCO1	653850150	GQXSZGLSPJERMC-GOSISDBHSA-N	523.561	3.029	0	1	KGAF	
COc1ccc([C@@]2(CC(C)(C)C(=O)O)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1OC	961783381	IKUNGYIAYPQQHI-SBCJZHDBSA-N	617.699	3.140	0	1	KGAF	
CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)[C@@]43N[C@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)[C@@H]1C2(C)C	962647888	YWBBMJPQYFDXTD-NCEJBVBASA-N	621.649	3.354	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]12CC(=O)C[C@H](c1cccs1)[C@H]2n1cncn1	963685631	HNAITUCOWZAPDU-ZISYVIJWSA-N	571.659	3.036	0	1	KGAF	
CN1CC[C@@H]2CN(C(=O)Cn3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC[C@@H]21	1772577341	XHANOFHEGSBJFY-BEFAXECRSA-N	600.030	3.235	0	1	KGAF	
CCOC(=O)CN1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1	1772638823	STHIWPWZMZHMNY-UHFFFAOYSA-N	533.633	3.241	0	1	KGAF	
CC[C@@]1(OC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	1857602461	RUVMKRIUSCEWPO-SJARJILFSA-N	890.977	3.053	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@H]2OCCN[C@@H]2c2ccc(Cl)cc2Cl)cc1F	1857641222	FWOFOQXHCXPWFC-IAGOWNOFSA-N	523.370	3.412	0	1	KGAF	
CC(C)CCCC[C@H](C)CCO[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](OCC[C@H](C)CCCCC(C)C)[C@H]2N)[C@@H]1O	1857649521	XFFVQOKTOHVMCE-ICKPNJMFSA-N	630.956	3.418	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@@]34CCC[C@]5(CC=C3[C@@H]2C1)[C@]4(C)CC[C@H]1[C@@](C)(CO)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)C[C@]15C	2356514541	ICKGIMYSZJROAW-ULCMMJQVSA-N	662.861	3.147	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)OC	2356760699	FMCRXKIUGCXQQC-PHZMDKJKSA-N	583.682	3.367	0	1	KGAF	
COC1=CC(=O)N(C(=O)C=C(C)C[C@H](C)CCCCCCC[C@H](C)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)CNC=O)[C@H]1Cc1ccccc1	2356799868	PJQWULGGSHZIDH-XBJNKVDLSA-N	937.222	3.092	0	1	KGAF	
CC(C)[C@@H](O)C=C[C@@H](C)[C@@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356840543	MSCFNKSCICLARF-YXRWIVDJSA-N	530.724	3.099	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1N)OCC	4201473	TVUKTVBMHLHDHO-GGAORHGYSA-N	503.536	3.337	0	1	KGAF	
COC(=O)[C@@H](Cc1ccccc1)C(=O)N[C@H](CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5957003	RXSAOJNBTFTUAJ-LOSJGSFVSA-N	518.566	3.173	0	1	KGAF	
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)OC(C)(C)C	14947865	PWBQMVUCCVWDEJ-VVMRPRSSSA-N	630.783	3.146	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C)C(=O)O	27903853	ZRFQYRWSJDQKRT-BYZIZWJUSA-N	653.821	3.303	0	1	KGAF	
CCOC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(C(=N)N)cc1)C(=O)OCC	28475120	MUJDZSIHCAAALW-SXOMAYOGSA-N	657.724	3.085	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](C(=O)N2CCOCC2)[C@H]1c1ccccc1	29408369	VODBBWOBQAWRSZ-XDLVJANESA-N	654.874	3.282	0	1	KGAF	
CCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1OCC(=O)O)N(C(=O)C(=O)O)[C@@H]2c1ccc2c(c1)OCO2	29467769	IRLDCHQLFYENIF-FTJBHMTQSA-N	535.505	3.392	0	1	KGAF	
COc1cc(NC(=O)/C=C/c2cc(F)cc(F)c2F)cc(OCCN2CCN(CCN3CCOCC3)CC2)c1	49722648	VHFFKAZLYJQRKY-NSCUHMNNSA-N	548.606	3.093	0	1	KGAF	
O=C(N[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCS(=O)(=O)CC2)C1)c1ccccc1	68246390	JLZPKSPVSJYVHZ-CTNGQTDRSA-N	509.550	3.144	0	1	KGAF	
O=C(C(=O)N1CCOCC1)c1cn(CCCCn2cc(C(=O)C(=O)N3CCOCC3)c3ccccc32)c2ccccc12	71334005	XIKKXMUXXYNEQX-UHFFFAOYSA-N	570.646	3.159	0	1	KGAF	
c1ccc2c(Cc3nnc(Sc4ccnc(N5CCN(c6ccncc6)CC5)n4)n3CCN3CCOCC3)c[nH]c2c1	84738902	AOEMCHUZCGNEBA-UHFFFAOYSA-N	582.738	3.345	0	1	KGAF	
CCOC(=O)CCCCCNC(=O)N1CCC(N2CCC[C@H](C(=O)N3CCN(c4cccc(C)n4)CC3)C2)CC1	89454851	BFOWRVWCOPSWHQ-VWLOTQADSA-N	556.752	3.048	0	1	KGAF	
COCC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21	95577432	VNRFICGTYGICPO-KMDXXIMOSA-N	539.673	3.470	0	1	KGAF	
CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@@H](CN[C@H](CN)CCSC)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1	95612947	MMQOKOBGXFFVRR-HPKUXOHTSA-N	780.137	3.199	0	1	KGAF	
CCS(=O)(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C	95678588	DWJGCUYEXVCCPK-RLSLOFABSA-N	527.687	3.485	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1	95701109	KTVMNORRSVWUCL-OSWQYVSFSA-N	516.660	3.389	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95818501	HQUHHQKGLSWQHK-CEYNDMKZSA-N	527.618	3.429	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95855329	IBLZDUIGNNNWTP-CUVVAGTFSA-N	553.656	3.102	0	1	KGAF	
O=c1ccn(CCCS(=O)(=O)C[C@H](c2ccc(F)cc2)c2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1	96172759	CVEQXDQBFASCKR-OAQYLSRUSA-N	504.555	3.241	0	1	KGAF	
CC(C)[C@@H](NC(=O)[C@H]1CCC[C@]1(O)CCN1CCOCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	96272201	OMZHQMWNDIUGLA-QAQXJPMASA-N	564.167	3.180	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@H]2CCSC)cc1	104359382	ZTPLAGBXZPQXGP-VWNXMTODSA-N	561.104	3.054	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCOc3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621272	QQUZJQSDCYVRTR-IZLXSDGUSA-N	561.635	3.303	0	1	KGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(S(C)(=O)=O)cc2)CC3)c1	150193146	LESDEUPRQZOXFZ-UHFFFAOYSA-N	516.579	3.401	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@@H]3C(=O)N4[C@H]3SC(C)(C)[C@H]4C(=O)O)cc2)c1OC(C)=O	150607682	VDRLAAGPEBQWFQ-SCOATVDVSA-N	876.894	3.255	0	1	KGAF	
COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	165592981	BNFZRNXYAQWTIS-MGBGTMOVSA-N	663.860	3.375	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NC(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[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	169304572	GIYHDJQXNKZKCY-ZWCMHFEMSA-N	834.102	3.043	0	1	KGAF	
COC(=O)c1ccc([C@@H]2SCC(=O)N2c2ccc(N3CCN(S(=O)(=O)c4ccccc4)CC3)cn2)c(OC)c1	169335150	BNFMAWNLNURHHW-SANMLTNESA-N	568.677	3.166	0	1	KGAF	
COc1c(C(=O)N2CCOCC2)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1N1CCOCC1	205767843	NUUTVWLWDGFYAU-UHFFFAOYSA-N	518.574	3.105	0	1	KGAF	
NC(N)=NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(C[C@@H](NC(=O)c2ccccc2)c2ccccc2)C1=O	206899200	MMMCEMRIDNKRNN-XWHIBYANSA-N	619.770	3.354	0	1	KGAF	
CN1CCN(c2cnc(C(=O)Nc3csc(-c4nncn4C4CC4)n3)cc2-n2cnc(C3CC3)c2)CC1	219000443	LOMLIMUWYBHJOK-UHFFFAOYSA-N	516.635	3.199	0	1	KGAF	
Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccoc3)CC2)cn1	299829140	QGQJZMHESTYQND-UHFFFAOYSA-N	551.469	3.142	0	1	KGAF	
NC(=O)[C@@H](c1cnoc1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O	299861061	HPYFEYKGJCBKKX-ZWCUEREDSA-N	513.476	3.134	0	1	KGAF	
CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)c3cnccn3)C2)cc1	299881138	NLNJWWQXABBOBU-RGSZASNESA-N	516.642	3.294	0	1	KGAF	
CC(C)[C@](C)(NCc1ccn2nccc2n1)c1cn([C@H](CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1	473153720	CROWHGLIUOMOOH-BCHFMIIMSA-N	611.622	3.162	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4ccc(CC(=O)O)c(N)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587250927	SKEZXJAKDNTTBO-UHFFFAOYSA-N	532.582	3.038	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cc(Cl)ccc2Cl)([C@@H]2CCOC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285955	OCFFBCNKOVEMDD-LKLBFSNISA-N	661.487	3.135	0	1	KGAF	
CCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC(=O)Nc1ccccc1	587295232	KOSLOTOXTRVWFR-QHBZTIHNSA-N	715.708	3.053	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc4noc(-c5ccccc5)c4c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587303410	JLSSICZTIDEVTM-GPMPHJGBSA-N	639.613	3.445	0	1	KGAF	
COc1cc2c(c3c1[C@]1(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O5)c1c(O)cccc1O3)[C@@H]1C=CO[C@@H]1O2	587318897	JQBMMCXXDPJZRR-OPFVZDDTSA-N	740.670	3.006	0	1	KGAF	
COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2F)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963177360	JPPRFDMTNXQYAT-VFNWGFHPSA-N	503.832	3.481	0	1	KGAF	
CCOC(=O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@@H]2CN1C(=O)OC)NCC1(CCOCC1)c1ccc(OC)c(OC)c13	963188045	MRRXXUOIUXZAEY-HLVUJTRCSA-N	516.635	3.371	0	1	KGAF	
COC(=O)C1(S(=O)(=O)c2ccc([C@@H](CO)NC(=O)c3cc4c(Cl)cc(C)cc4n3C)cc2)CCOCC1	1857576232	LQCJFTZHKLRWKR-OAQYLSRUSA-N	549.045	3.099	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)c5cc[nH]n5)C(=O)N4C3)cc(OC(C)C)nc2c1C	1857742589	KZVFTDMBALCRPN-XVNSYITISA-N	791.928	3.213	0	1	KGAF	
C[C@H](CCC(=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](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)C[C@@H]1C[C@H]3O	1857742969	ORJUFFWHQSMCPV-OUFQJYKDSA-N	792.028	3.006	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](C[C@@H]6[C@H]([C@H](CC[C@H](N)O)c7cnc[nH]7)NC(=O)C67CCCC7)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1	2356372870	NWZBCHHPMXZSIK-UUXVNTPASA-N	941.217	3.468	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@H]1[C@]2(C)CC[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]2CC[C@]13C	2356406226	QMYWPOINIAPWPV-VMSPYPSTSA-N	748.951	3.441	0	1	KGAF	
COc1ccc(CN2CC3(C2)C(=O)N(Cc2cccc(Cl)c2)C(=O)[C@H]2C[C@@H](O)CN23)c2ccccc12	2356417215	UXDZFRBTGGBPIT-ZJSXRUAMSA-N	506.002	3.060	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2C[C@H](OC(=O)C=Cc3ccccc3)[C@]3(C)[C@@H](OC(=O)c4ccccc4)[C@H](OC(C)=O)[C@H](O)[C@](C)(O)[C@]13OC2(C)C	2356573600	TXFGQQCHKBHRQF-KEVPCIHXSA-N	636.694	3.400	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H](COC(=O)CCC(=O)[C@H](O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]3O2)[C@H]1OC(=O)C=Cc1ccccc1	2356617799	RTVXDHYKIASJTP-SWMLRELSSA-N	818.910	3.401	0	1	KGAF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(COC(C)=O)[C@]3(OC(C)=O)[C@H](O)C[C@]21C)C(C)C	2356633252	RHVLTXUOZDWYNE-RJQGRZRYSA-N	592.770	3.057	0	1	KGAF	
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2C[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356642681	QPZQDNWYBDNGET-SQSVMKCOSA-N	512.555	3.258	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@H](C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)C=CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21)[C@@H](C)CC	2356787486	UYOZQGGQHDIVSC-AXXRRYQRSA-N	647.817	3.037	0	1	KGAF	
CCCCC[C@H](CCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@@H](O)CCOC[C@H](O)CO)OC(C)=O	2356798144	OXPBKSINQNPEAH-GLAVCGJZSA-N	550.774	3.383	0	1	KGAF	
CN[C@@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](On2cc3cc[nH]c3c2-c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356831207	JNBDAYSQRVWNTD-ZCMMUXDBSA-N	739.734	3.271	0	1	KGAF	
Cn1c(=O)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c(N)n(CC2CC2)c1=O	8679942	UIYNMOYVKMXTJF-UHFFFAOYSA-N	544.408	3.165	0	3	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(C)cc4)cc3)[C@H](CC(C)C)C2=O)nn1	72120637	NCMOYVDKMVFKPR-MUUNZHRXSA-N	569.728	3.463	0	3	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	72135129	BGEURMKARXJWIC-OBWXTZQISA-N	550.616	3.323	0	3	KGAF	
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	72137817	VKJLHZZPVLQJKG-PFWHZVOCSA-N	506.724	3.026	0	3	KGAF	
COc1cccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)c1OC	72138136	HQHDDJQEPOBKDA-HXUWFJFHSA-N	565.652	3.166	0	3	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4cccc(N(C)C)c4)cc3)[C@H](CC(C)C)C2=O)nn1	95605092	BHBFAEMCEJASEP-GDLZYMKVSA-N	598.770	3.221	0	3	KGAF	
COc1ccccc1CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1	4500089	RMZFBQCNGXIWOD-IZZNHLLZSA-N	515.610	3.270	0	1	KGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4528258	BVWVSHWZTVODMW-UIOOFZCWSA-N	525.646	3.422	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)c(C=O)c1)C(=O)N[C@@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O	14880030	SAFPHFWYRLLBFO-IZLXSDGUSA-N	607.600	3.382	0	1	KGAF	in-vivo
CCOC(=O)C[C@H](NC(=S)NC(=O)c1ccccc1)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1	14979681	PGZAEDVIVLBVDR-BYQOKHBMSA-N	528.627	3.075	0	1	KGAF	
CCOC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N	27850383	UBDVIXYCJLMHRA-FTJBHMTQSA-N	514.626	3.376	0	1	KGAF	
CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)cc2n(CC)c1=O	34800774	FHNRQFQBRJWCQY-UHFFFAOYSA-N	553.660	3.280	0	1	KGAF	
CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1cc(Cl)ccc1C(=O)O	49677795	SRQYYCMRAFRVDO-ZEQRLZLVSA-N	707.202	3.006	0	1	KGAF	
O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC2(CC1)C[C@H]2NS(=O)(=O)C(F)(F)F	49761767	YGHYLQCCZKDSKS-GOSISDBHSA-N	591.026	3.294	0	1	KGAF	
C[C@@H](O)[C@H](NCCc1ccc(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)cc1)C(=O)OC1CCCC1	59263934	LQWCGIYIMYLWEE-QUGAMOGWSA-N	539.579	3.296	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@@H](NC(=S)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(C)C	95606099	QUZNSCNOMHPKGN-DUNHVNQZSA-N	783.005	3.115	0	1	KGAF	
CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@H]5CC6C[C@H]4CC(C(N)=O)(C6)C5)c4ccccc43)cc2)CC1	101676278	HWRSTJLFROXQGG-CLZUDYLGSA-N	592.766	3.116	0	1	KGAF	
COC1C[C@@H]2CC[C@H](C1)N2c1nc(N2CCN[C@H](C(N)=O)C2)nc2scc(-c3ccccc3Cl)c12	146541396	VONJJJKKPQOLJB-XNZWDKRCSA-N	513.067	3.421	0	1	KGAF	
O=C(O)Cc1cccc(-c2cc(CCCSCCCSCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	150566335	PQFGHXIYSYUKEF-WIFLQSRTSA-N	969.137	3.054	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21	165595407	LGCUWBSEZDUBSH-KAYWLYCHSA-N	650.839	3.391	0	1	KGAF	
CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C/C=C(\C)C[C@](C)(O)[C@H](O)/C=C/CC[C@H](C)CNC(=O)/C=C/C=C/[C@@H]2C)O[C@@H]1C	255220330	IVAUMLCQGFSBCA-LTNGMPDLSA-N	534.738	3.145	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cnccc4[nH]3)c2)cc1	586952958	LCJRTZZWTPGBBJ-CMDGGOBGSA-N	534.598	3.256	0	1	KGAF	
O=C(c1ccc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1	586960273	NYCVXKVLUGFMEG-BHVANESWSA-N	502.640	3.351	0	1	KGAF	
CCOc1cc2oc(=O)c(-c3nc4cc(C(=O)N5CCN(CCO)CC5)ccc4[nH]3)cc2cc1Br	587000203	NIRLAUCJBLGJFG-UHFFFAOYSA-N	541.402	3.248	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204787	LMVQXMVBUBCZIU-WXQIDZRNSA-N	601.586	3.345	0	1	KGAF	
CC1(C)C[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cc(Br)ccc21	587284420	YIZQBFZCPNTXIM-VAAYFDLKSA-N	655.494	3.235	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Br)c(I)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587295551	ZLVDSLUHXUDTEB-RNPBDUJBSA-N	727.298	3.004	0	1	KGAF	
CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(OCC)c1-n1cccc1	587299833	WGDZOCWKFAXPAJ-BYXPOVJDSA-N	675.687	3.225	0	1	KGAF	
CC[C@H]1C[C@@]2(C[C@@H](CC)N1C(=O)OC(C)(C)C)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587304577	JAPDMKZYJMNSBP-LLLQAMNLSA-N	671.740	3.223	0	1	KGAF	
COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587697070	LJKCDSXNMCGKIF-RKFFSXRUSA-N	510.791	3.345	0	1	KGAF	
COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587697758	MPZHZYFWELSNFL-XFNZEKPQSA-N	510.791	3.345	0	1	KGAF	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1	587789654	AHHICUSNVAEMBW-OYHNWAKOSA-N	544.425	3.498	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)NS(=O)(=O)NC3CCCCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	1772619154	GGEIGMHYHORXBS-JYVYKJRCSA-N	618.661	3.310	0	1	KGAF	
CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCn3ccnc3)cc2)n(CCCC)c1=O	1857648086	RCHNJNZPJDHLJH-UHFFFAOYSA-N	604.756	3.195	0	1	KGAF	
CC1(C)[C@H]2CC[C@@]3(C)[C@H](CC=C4[C@@H]5C[C@@](C)(CO)CC[C@@]5(C(=O)O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@]2(C)CC[C@H]1O	2356460468	WFBRNEFMHKPSKX-LQHWJMATSA-N	634.851	3.465	0	1	KGAF	
COc1ccc(C=CC(=O)OC[C@H]2O[C@H](O[C@H](CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	2356516668	FRZOQPPWSKEZAA-IJQUQBPTSA-N	666.720	3.089	0	1	KGAF	
CC[C@H](C)CCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O	2356566231	CWWWHXMQYXOJSZ-VYSRAAOPSA-N	867.054	3.282	0	1	KGAF	
COc1ccc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@@H]3CO)cc2OC)cc1O	2356574357	XFPDUVHKNFKREM-BQVIPMCUSA-N	586.634	3.034	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@H](C)CC)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)[C@@H]3O	2356602503	BLWAQKPMNRLBHN-CKWYJILASA-N	622.708	3.353	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)CC)[C@H](C)CC)C(C)C	2356804782	ZKZOWKZRKLXMAA-ZZLVEASBSA-N	895.241	3.285	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CSCc1ccccc1)C(=O)N2	756084	ZQXJXUWULMXVDG-IZZNHLLZSA-N	538.714	3.164	0	1	KGAF	
O=C(O)C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccnc1	26735944	OORCGJRAVZCRTO-NFBKMPQASA-N	501.543	3.088	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)NCC(=O)C(F)(F)F)C1Cc2ccccc2C1	27721977	NXTWJQHLIRXDRW-DEOSSOPVSA-N	533.547	3.181	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@H]1C[C@H](Oc2cccnc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1	28477195	FPNCOZXZDDMQLS-IUJPGNIVSA-N	569.699	3.474	0	1	KGAF	
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(S(=O)(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1	28706863	SWDIYZXBNRXAOT-FTJBHMTQSA-N	544.695	3.322	0	1	KGAF	
CC(C)O[C@H]1[C@@H](COC(=O)CCCC(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1OC(C)C	34799961	MLTIRIPPEVCTBF-XFCXCERISA-N	612.640	3.460	0	1	KGAF	
COc1cc(OC)cc([C@H](CNc2nc(Nc3ccccc3)nc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ccccc2)c1	36272607	BPNMKPHMQGZYIM-OEKGSNMCSA-N	598.660	3.443	0	1	KGAF	
COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1	44386302	VXKCYOLSCMFIDJ-NDEPHWFRSA-N	563.724	3.123	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1([C@H]2CCCCS2(=O)=O)CCCCC1)C(=O)N1C[C@@H]2[C@H]([C@H]1C(=O)N[C@@H](CCC1CC1)C(=O)C(=O)NC1CC1)C2(C)C	49781416	LHCSOFDNUXRGMB-QQJAKQKVSA-N	717.974	3.376	0	1	KGAF	
O=C(N[C@@H](CCN1C[C@H]2CN(C(=O)c3ccc(C(F)F)cn3)C[C@H]2C1)c1cccc(F)c1)[C@@H]1CCOC1	64264708	LRWGIAIRNZZPHR-JFYQVNSESA-N	516.564	3.446	0	1	KGAF	
Cc1cc(=O)oc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@@H]2C1	64528437	NTXQSFSEZXNHJY-UODIDJSMSA-N	541.714	3.106	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3[C@@H](OC)CO[C@@H]3C2)cc1	72115058	IWIKROLTWKFTIX-WIBPYNGWSA-N	590.739	3.233	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)N[C@@H](Cc1ccccc1)C(N)=O	73167172	IZPJJJLJFKSVRN-QILUIRDISA-N	574.586	3.095	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2	82164946	KTQZGJOJSYERRA-LSWJPFSZSA-N	500.684	3.366	0	1	KGAF	
CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2nnc(-c3ccccc3)o2)C(=O)N[C@H]2CCOC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1	95614701	CGRXVBYSUUSNAY-AEZBWTHASA-N	787.812	3.306	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95678873	NRKUZRFIJSCRHL-IPVFLDMMSA-N	579.723	3.257	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95699613	ZXOCSHLRVHMIRD-RNHFSVANSA-N	513.660	3.119	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1	95901330	XQIKAWRGYKBNCI-BTBRWJRTSA-N	540.613	3.370	0	1	KGAF	
OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc4c(c3)[C@@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)c2)[C@@H](O)[C@@H](O)[C@@H]1O	100824479	FICNVOULKMUCLH-KSYMRORDSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
CCN(CC)CCCn1c(=O)/c(=C/c2ccccc2O)s/c1=C1\C(=O)Nc2ccc(Br)cc21	101747861	BUDOKQUDPDOSSB-MRAJOONFSA-N	528.472	3.090	0	1	KGAF	
CCOC[C@@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@@]31CN(C(=N)NC2CCCCC2)C=C[C@H]1CNC	103524736	MAZCBFJCYYJMOK-YXXHEMGOSA-N	514.711	3.483	0	1	KGAF	biogenic,in-vitro
CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(N5CCNC(=O)C5)ccn34)c12	117894734	FUHLOTZJQWQYRJ-UHFFFAOYSA-N	508.586	3.187	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2[C@H]3COC[C@H]2CN(C(=O)c2ccnc(C(F)(F)F)c2F)C3)C1	118807821	FAUDGSDOCNJYBJ-QZTJIDSGSA-N	595.561	3.086	0	1	KGAF	
COc1ccc(COc2nc(N3CCC4(CC3)CC4)ncc2C(=O)NCCN2CCOCC2)cc1Cl	144857290	IRTPYMJZECXOTO-UHFFFAOYSA-N	516.042	3.160	0	1	KGAF	
CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	150600651	DAGPPYPEDXGNOO-CXODAYGWSA-N	715.870	3.424	0	1	KGAF	
CCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1	217803609	KPMRDQYWRDQDBQ-UHFFFAOYSA-N	574.686	3.124	0	1	KGAF	
O=c1nc(-c2ccc(-c3cnc(N4CCOCC4)c4nc(CCc5ccc6ccccc6n5)cn34)cn2)[nH]o1	220054520	SZZWCCRXSJBVDP-UHFFFAOYSA-N	520.553	3.305	0	1	KGAF	
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCN(C(=O)CO)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12	221080293	WMDCDRJSVJIQDI-QQZZJUGLSA-N	634.580	3.136	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H]2[C@H](C)[C@@H](OCN2C(C)C)[C@]1(C)O	253930704	YGJLSGLLHWSGJA-RFHUMDKNSA-N	789.061	3.291	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	255219307	IDZOCBLGABRNMI-LEDLXBRFSA-N	702.890	3.299	0	1	KGAF	
CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(N)=O	261126394	KHDJJHQOPWRTEH-XKXKXQENSA-N	616.759	3.265	0	1	KGAF	
C[C@H](CCC[C@H](CO)COS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C	261496685	KAOLEMQCYWHOJQ-WJERQLAFSA-N	532.740	3.182	0	1	KGAF	endogenous,in-man
C/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1CC=C(C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1	299815544	GNRFSBPOFSPDNV-YFJXIVGKSA-N	826.045	3.238	0	1	KGAF	
CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1	586947799	ALZQKUWFBIMBKB-UHFFFAOYSA-N	532.600	3.094	0	1	KGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cccc(C(N)=O)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587176701	CWIKMNKWSHHIBT-TXEJJXNPSA-N	507.545	3.026	0	1	KGAF	
C[C@]1(c2ccc(Br)cc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281237	BMRULATUBBZALM-MJCVKICDSA-N	649.874	3.227	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cnn(-c4ccccc4)c2)(c2cc(Br)ccc2O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281548	HVIZOXCCOIPXGE-GGRBKZDTSA-N	759.562	3.494	0	1	KGAF	
C[C@]1(Cc2ccc(Cl)cc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287646	ZFUJXGHSHLYUNK-VYXARDAWSA-N	619.450	3.204	0	1	KGAF	
C[C@]1(c2cc(F)c(C(F)(F)F)c(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288799	BTDUKHRMZFYFTJ-ZIUHAGMFSA-N	640.510	3.108	0	1	KGAF	
O=C(O)c1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587323149	YWIWHFXBQXTZHF-GVIVXNPMSA-N	642.613	3.002	0	1	KGAF	
CCOc1ccc([C@@]2(C)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1F	961948361	GTSIWCOGRVQBRL-JCGRVDTESA-N	533.600	3.180	0	1	KGAF	
COCCOCCOCCOCCOCCOCCOCCOCC[C@@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963183173	NXJJWFSAFOIVPD-ZEQRLZLVSA-N	646.096	3.152	0	1	KGAF	
CCCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1772608982	FTJDGEJVJCGEIB-SVBPBHIXSA-N	548.728	3.433	0	1	KGAF	
CCOP(=O)(OCC)[C@H]1C[C@H](Cn2c(=O)n(C(=O)c3ccccc3F)c(=O)c3ccccc32)ON1C	1772625133	WQWTWLVWOSMELQ-IERDGZPVSA-N	519.466	3.219	0	1	KGAF	
CCC(=O)O[C@@H]1[C@]2(O)[C@H](OC(=O)C(C)C)[C@@]3(C)C[C@@]24O[C@@]2(C)O[C@]15[C@@H]1CC(=O)O[C@H](c6ccoc6)[C@]1(C)[C@H](OC(C)=O)C[C@@]5(O2)[C@]4(C)[C@@H]3CC(=O)OC	2356543491	OGNUDDXQTPMOQQ-JCLZBALBSA-N	744.787	3.436	0	1	KGAF	
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]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]2[C@@H]1C	2356560346	WMEIEXHVUODGAD-OUDYBHQSSA-N	750.967	3.377	0	1	KGAF	
CC(C)[C@@H]1C(=O)O[C@H]([C@@H](C)CCCC[C@H](C)O)C[C@H](O)[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	2356741828	UTXNSDOAIBMTMJ-BFTMDDGPSA-N	518.695	3.087	0	1	KGAF	
CC(=Cc1csc(CO)n1)[C@@H]1CC=C(CO)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	2356788021	WFGBIZQKLKDZTA-RCZXTAKYSA-N	523.692	3.423	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	72138591	LONDANACKWROGN-AFKLWXAFSA-N	615.774	3.266	0	3	KGAF	
COc1c(I)cc(C[C@H]2NCCc3nc(N)sc32)cc1I	3940887	OIXLSYRKUYDFOB-LLVKDONJSA-N	527.169	3.373	0	1	KGAF	
COc1ccc(CC(=O)Nc2nc3c(s2)C[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]3CC(=O)NC2CC2)cc1	4222318	NDMWVGLVFJGSSI-JEPPUSMKSA-N	527.687	3.417	0	1	KGAF	biogenic
CCN(Cc1ccncc1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O	14949974	XHNRETTXQLOZNQ-SBUREZEXSA-N	515.035	3.205	0	1	KGAF	
CN1CCN(C[C@@H]2CCn3cc(c4ccccc43)C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCO2)CC1	22933140	QKXPAKQCFJVAFI-NRFANRHFSA-N	523.637	3.200	0	1	KGAF	
COC(=O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1CC(C)(C)OC1=O	27902242	NICBREYYYUTSSY-QYOOZWMWSA-N	573.731	3.349	0	1	KGAF	
CSN(C(=O)COc1nccc2ccccc12)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@@H]1C(=O)NC(C)(C)C	28455969	IVIXSDOUKIZCHJ-HMZPFFFMSA-N	667.854	3.013	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H](C(=O)N[C@@H](CO)C(=O)OCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	28525952	SJOYYCQMZYRYCS-PWDDBMIRSA-N	595.645	3.048	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3cc(Cl)ccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1	28710169	DLORZJRWPLTLNY-VJGNERBWSA-N	688.203	3.416	0	1	KGAF	
O=C(O)CCNC(=O)CN(CCOc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1Cl	40862379	PTXPSQOEAUMHFJ-UHFFFAOYSA-N	509.795	3.307	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)NCCC)cc(-c3ccccc3)n2)CC1	49746174	OSUIDTZJTHLYLW-DEOSSOPVSA-N	595.697	3.323	0	1	KGAF	
CCc1c2c(nc3ccc(OCC[n+]4cccc(C)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	53243601	NDUOFAOURIFGDE-PMERELPUSA-N	512.586	3.317	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)C3CC3)cccc2C1=O	95833489	ZIJFJOAGUVTJFO-IEGUWTFLSA-N	500.640	3.229	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@H]21	95888352	DPTUGZGKCKYDIY-YMVVMYQSSA-N	539.604	3.278	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1	95900778	DFSRPXMSRAMRJF-ISSPKVJFSA-N	509.603	3.460	0	1	KGAF	
Cc1nc(Nc2nnc3cc(-c4cc(O)ccc4Cl)cc(C)c3n2)cc(N2CCN(CCO)CC2)n1	96167810	LHCSZZXSPJVIRZ-UHFFFAOYSA-N	506.998	3.316	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)N(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1	96270841	HAAASQBXABIHAU-FQLXRVMXSA-N	574.696	3.431	0	1	KGAF	
CCCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1	100817333	RIYUIUNKMCLGDL-KUINVXDISA-N	521.507	3.214	0	1	KGAF	
COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc3ccccc3n1)N(C)[C@@H]2c1ccc2ccccc2n1	100864405	UHYKARPTRKJNJF-XCBLRWGCSA-N	538.604	3.344	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104377717	RYGPSKGJQDSMCU-MHZHKKNFSA-N	639.819	3.423	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCCCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O	169305416	ILWSLNOWJSEIRO-DXQYTPLWSA-N	877.167	3.297	0	1	KGAF	
CN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C	238742360	OKWFLKIFQAURIN-LILKWSMGSA-N	651.808	3.225	0	1	KGAF	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)ccc2s1	587034179	QGDKEAVBCPSRSB-UHFFFAOYSA-N	516.601	3.360	0	1	KGAF	
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587786276	FUOCTTIGPSKUHD-UHFFFAOYSA-N	576.606	3.287	0	1	KGAF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C[C@]5(C=C[C@@]43C)c3ccc(F)cc3C[C@@H]3CCCN35)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	963100705	CKFJGONUUWYNDK-MQUSJUKZSA-N	537.672	3.014	0	1	KGAF	
CCn1nc(C)c(C(=O)C[C@@]2(C(=O)OC)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1C	963167194	DQVSIDRPJHPQHT-HRAATJIYSA-N	501.889	3.432	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccco2)[C@@]3(C)[C@H]1OC(=O)c1ccccc1	1772589786	UHFGHHRRZBDKCP-RPUQWKNJSA-N	642.654	3.020	0	1	KGAF	
CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(F)cc1F	1772630554	DPWGPDVRKVDOEB-KYJUHHDHSA-N	720.822	3.470	0	1	KGAF	
COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1	1857555570	VSCBKAGSYSTQIP-DEOSSOPVSA-N	511.619	3.019	0	1	KGAF	
CCOC(=O)N1CCN(c2ccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cccnc4)cc3)cc2)CC1	1857577210	IQCVVJYGTPCKQQ-UHFFFAOYSA-N	523.615	3.091	0	1	KGAF	
CCN(c1ccccc1)S(=O)(=O)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(OC[C@@H](O)CO)cc1)=C2c1ccc(O)cc1	1857590998	SCOBLDOCMYHYHH-NRCOOORZSA-N	537.634	3.431	0	1	KGAF	
Cc1ccccc1OC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1	1857757279	AWYSHIBEEVCMDY-KRWDZBQOSA-N	540.466	3.370	0	1	KGAF	
COc1cc([C@H]2OC[C@@H](Cc3ccc(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)[C@@H]2COC(C)=O)ccc1OC(C)=O	2356424291	MQYUPFADGZFBJL-BPDLEPJASA-N	774.769	3.201	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=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@@]4(C)[C@]3(C)C[C@H](O)[C@@]12CO	2356510067	MPEBNLCBBCTOHQ-KHMYQHFESA-N	748.951	3.489	0	1	KGAF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5CCC[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2	2356577544	HGHDGOQXDUNVGT-WPZNILGASA-N	706.914	3.418	0	1	KGAF	
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)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]3CC[C@@]12C	2356620516	VRIIDCOLNSFSHH-LYHLEQDZSA-N	638.883	3.296	0	1	KGAF	
O=C(O)[C@@H]1[C@H](C[C@]23CCCC[C@@H]2CNc2ccccc23)c2cc(O)c3c(c2N1C(=O)C=Cc1ccc(O)c(CC2=NCN=C2)c1)CC[C@]1(O3)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356827057	HMYMCRGXWRHBGO-CAINSPJFSA-N	808.885	3.159	0	1	KGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O	4077087	GRUOPCCKRJXKGY-LSWJPFSZSA-N	529.435	3.400	0	1	KGAF	
CCCCNC(=O)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)[C@@H](C)CC	26390309	BLKHGZANZRGYRY-ZMKPBNSHSA-N	541.689	3.243	0	1	KGAF	in-vivo
COc1cc(COC(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc(OC)c1OC(=O)CCOCCOCCO	27185244	NHEGJHQYBGVFFD-FQEVSTJZSA-N	557.637	3.007	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3CC[C@H](C(=O)N(C)C)C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	42807036	DQCKFRNZRNLHHO-QMIHWGKISA-N	543.093	3.051	0	1	KGAF	
CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)NC2CCCCC2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	42921405	ILMALXNYOFJYAN-SANMLTNESA-N	622.719	3.479	0	1	KGAF	
CCOC(=O)C(C)(C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cccnc2=O)C[C@@H]1O)Oc1cccc2ccccc12	44361168	WJMDASQXCQXOHQ-OULPMPFXSA-N	531.502	3.180	0	1	KGAF	
COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1	59504296	NBJXNCDEKOQBAB-HGCQRBCYSA-N	573.646	3.073	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2ccccc2OCc2ccccc2)C1	82199871	OAEKRAZKZICONW-GSLIJJQTSA-N	507.631	3.402	0	1	KGAF	
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1	94303244	NDMPLJNOPCLANR-SCAZUBMFSA-N	768.952	3.420	0	1	KGAF	world
CCOCCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C	95615266	CDRNZMTXEYQPCZ-PBOCTLDCSA-N	732.953	3.329	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H]1C	95687906	HBGRBISSXVZFFG-IMWIBFENSA-N	512.607	3.310	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95755102	LBSHWJURJCXAHO-JVAFGIKQSA-N	540.661	3.226	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95825157	VCXGROJQVVTXEO-HHJKRLRDSA-N	581.135	3.340	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95833264	UAZFHOSGBOGUPT-XFAGBWLFSA-N	524.618	3.428	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)Cc1ccccc1	95834548	CUAGWGKXWFAKJE-DFIYOIEZSA-N	503.603	3.081	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O	95845999	XSAPARVONWBHKR-KRHPZPPWSA-N	625.810	3.174	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCCN(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95848268	PMLHJQWQXDUQJQ-GNMOFYLKSA-N	569.703	3.360	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1	95854704	JERPMGAIBJFJKP-YPCDYVTLSA-N	539.677	3.351	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2	95855198	DREOLLAWVILHHY-UDCNLSRBSA-N	599.710	3.405	0	1	KGAF	
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(C(F)(F)F)cc1)NS(C)(=O)=O	96142960	FGQNCFQKCUNIIC-UPRLRBBYSA-N	697.798	3.256	0	1	KGAF	
CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@H]5CC6C[C@@H]4CC(O)(C6)C5)c4ccccc43)cc2)CC1	96269572	WSPHZWFOMITWJU-IBMNWHOHSA-N	565.740	3.376	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)O[C@H](C)c1ccccc1	96900326	LKONSCZRNCTDOM-OBHWLZKWSA-N	678.639	3.351	0	1	KGAF	
COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1OC	104249268	OZEAJPGSOGXNDS-ISKFKSNPSA-N	531.053	3.211	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1	104341463	STIULSHSYPVJSA-SVBPBHIXSA-N	580.726	3.497	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1	104630425	YOTYPLRFGJCESZ-FUUJAISOSA-N	568.667	3.340	0	1	KGAF	
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	165237616	ZVTDLPBHTSMEJZ-KIMMIVQDSA-N	731.844	3.144	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCC1	169729342	CCRXOGOQFWDYFL-CDEIGJJSSA-N	790.012	3.039	0	1	KGAF	
CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)O	195937748	LMOADMWPBSXHHB-CRVYFHMBSA-N	689.939	3.365	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c(OC)c1OC	299883795	SAATWQAFLLBOIN-COFUBYBASA-N	540.657	3.435	0	1	KGAF	
CCCCn1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587299103	PRCZPHYISRDZJA-CUOCVEGISA-N	617.651	3.392	0	1	KGAF	
CCOc1ccc([C@@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCC	587305449	FCQGLYUVMIXVHQ-YXLOZYTJSA-N	730.719	3.335	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@@H](c4ccccc4O)Oc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314945	KYIGCTJKFPLVSG-UGQLMKJASA-N	656.640	3.021	0	1	KGAF	
CC(C)(C)[C@H]1CCc2nc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2C1	587322549	VXQDYBJUOVOSFA-VNSUOUAQSA-N	639.723	3.245	0	1	KGAF	
O=C(O)[C@@H]1[C@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21	587558815	UBHPTUCDYIKXDK-CCQPRUGESA-N	524.533	3.485	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1cccc2ncsc12	961784355	MVQHRHNLYGKKHW-SDHOMARFSA-N	514.607	3.077	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(CC1OCCO1)c1ccccc1C(F)(F)F	962039678	ATWIBZGDTDEHNA-NCZODNFJSA-N	611.617	3.404	0	1	KGAF	
COc1cnc(-n2cnc(C)n2)c2[nH]cc([C@]3(C(=O)N4CCN(C(=O)c5ccccc5)CC4)N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)c12	962774959	YQZQSJUGAUFDIE-OGVWKLGRSA-N	672.668	3.335	0	1	KGAF	
Cc1cc(C)c(CNC(=O)c2cc(-c3cnc(N4CCNCC4)nc3)cc3c2[C@H](C)CN3C2CCOCC2)c(O)n1	1772608467	YPAORUYRBZFOFV-HXUWFJFHSA-N	557.699	3.303	0	1	KGAF	
C=CC(=O)N1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1	1772625000	LPQUYUMWALKVKH-UHFFFAOYSA-N	534.400	3.238	0	1	KGAF	
COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2N(C)C)CC[C@]314	1772631466	MVNBYORCXATCAJ-ZFEMXKDYSA-N	619.740	3.438	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCSc4nnnn4Cc4ccccc4)CC3)c(F)cc2c1=O	1857563523	LFIKOVVAEXQJIY-UHFFFAOYSA-N	577.642	3.040	0	1	KGAF	
COc1ccc(CN(C(=O)Cn2cc(CNS(=O)(=O)c3ccc(C)cc3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1	1857590986	QJJCBUKXQJGHFP-UHFFFAOYSA-N	595.678	3.333	0	1	KGAF	
CCCC(=O)NCCCC[C@@H]1NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O	2356335251	WURSEHDWECCEJW-IUWRLBJASA-N	982.322	3.458	0	1	KGAF	
CCCCCC[C@H](C)CC[C@]1(O)[C@H](CO)O[C@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)[C@H](O)[C@H]1O	2356351196	SAGPAVZESWGZDL-JUHDMBBSSA-N	578.655	3.396	0	1	KGAF	
CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12	2356486434	RVSNXISMZROFAY-ILPWVTEZSA-N	767.010	3.218	0	1	KGAF	
C[C@H](OC(=O)C=Cc1ccccc1)[C@]1(O)CC[C@@]2(O)[C@]3(O)C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C	2356490135	XYEAISIWVWEEAZ-QFVRBOLISA-N	676.803	3.317	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H]2C=C3[C@@H]4CC(=O)O[C@H](C5=C[C@H](O)OC5=O)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@H](CC(=O)OC)C1(C)C	2356513128	SRKFIGKYKHKVIX-ZIJUCCIBSA-N	584.662	3.365	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)[C@@H]4CCOCC45CCCC5)[C@H](O)[C@@H]3O)c2c1O	2356741431	KYRKNGNCCZPHDJ-USQOBYNOSA-N	616.704	3.317	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@H](Cc3ccccc3)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2	2356761315	XBLUKUSXVRIKSP-UKILVPOCSA-N	589.645	3.087	0	1	KGAF	
CC(C)[C@@H](CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O	2356863925	VJGDCHBUVLJKOW-TYVMDJAESA-N	532.740	3.323	0	1	KGAF	
CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	72134227	NYLDUWVWVAXJHC-UBPSGZLKSA-N	684.838	3.195	0	3	KGAF	
C/C=C(\C)C(=O)O[C@H]1C(C)=C2[C@@H]([C@H]1OC(=O)CCCCC)[C@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@]1(O)[C@@H]2OC(=O)[C@]1(C)O	5553919	LXWLOFYIORKNSA-LWECPTOUSA-N	622.708	3.148	0	1	KGAF	
COC(=O)NCC(=O)N1CCN(n2c([C@@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1	28705734	KQLRCVKWGWKFSB-OAQYLSRUSA-N	661.691	3.489	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Nc2ccc(OC)cc2)CC1	40938683	IIDHAWWKOKBEGG-JOCHJYFZSA-N	505.619	3.145	0	1	KGAF	
Cn1cc(NC(=O)c2cc(N)cn2C)cc1C(=O)NCCn1nc2c3c(cccc31)C(=O)c1ccccc1-2	49808554	QJXDSTAORDSGRP-UHFFFAOYSA-N	507.554	3.189	0	1	KGAF	
C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[C@H]1CCCCNC1=O	82070549	CRORUZYZYQGTJO-YGRLFVJLSA-N	506.403	3.282	0	1	KGAF	
COCC(=O)N[C@H]1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc(OC)c(OC)cc3n2)C1	82119202	PJKILTHPFKSWBL-QFIPXVFZSA-N	534.661	3.065	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1	82214215	UHEQTGGKQNGQTC-AOYPEHQESA-N	504.583	3.183	0	1	KGAF	
CO[C@H]1CC[C@H](O)c2c1oc1c3c4c(c(O)c1c2=O)-c1c(cc2c(Cl)c(C)n(N)c(=O)c2c1O)C[C@H]4OCO3	83923981	UYHFQKIVQOXRMB-RWMBFGLXSA-N	554.939	3.340	0	1	KGAF	in-vitro
Oc1ccc([C@@]23Oc4cc(O)cc(O)c4[C@@H](c4c(cc(O)c5c4O[C@H](c4cc(O)cc(O)c4)[C@H](O)C5)O2)[C@H]3O)cc1	85935130	FCJSPNBYCRWDHZ-PLMPJQJCSA-N	560.511	3.088	0	1	KGAF	endogenous,in-man
O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)c(Cl)c2)CN1c1ccc(N2CCSCC2)c(F)c1	95589383	QRJOGACJDMXUGH-AWEZNQCLSA-N	503.980	3.475	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1	95661064	VAXWNMUXFDPDKL-QEFFQVBRSA-N	501.583	3.006	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)C2=O	95835285	WJSZKGKLGIRMKW-MPCDZSKCSA-N	526.634	3.297	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O	95848885	XAGUIJCYFDBWOM-GOHWNWGWSA-N	595.162	3.161	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1	95901948	CRNISVWSFUFTQR-QUPYCJFYSA-N	556.612	3.336	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104338320	KMNMJJYETYOSOA-SVBPBHIXSA-N	596.725	3.202	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548298	ZLIDYCADLJTWIE-ZEQRLZLVSA-N	541.645	3.423	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)cs1	104950846	AJJSOHTWHITDEN-VXKWHMMOSA-N	536.654	3.309	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc5cccc(OC)c5o4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105115646	OLNWLLINBSJDTD-HXUWFJFHSA-N	574.638	3.445	0	1	KGAF	
CS(=O)(=O)[C@@H](C(=O)NCc1cccc(S(N)(=O)=O)c1)c1nc2ccc(-c3ccccc3)cc2s1	144241388	NSLYHMVLZZKAMM-NRFANRHFSA-N	515.638	3.013	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349282	ZZWUQYGFPYGYRB-GFIMPKIKSA-N	798.933	3.248	0	1	KGAF	
C[C@@H](N1CCn2nc(-c3ccc(Br)cc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	169339840	FIUBJZUBOONFPP-IQMFZBJNSA-N	530.377	3.369	0	1	KGAF	
CCC[C@@H]1OC(=O)CCCCCCCCCCCCCC/C=C\C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC1=O	169359776	CCPSYWYRGCOAMY-DAZWDFRHSA-N	543.742	3.040	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@H]3OCC[C@@H]23)OC2CCCC2)cc1	201746225	HROGQBIYFLWWNM-UZSVIBPSSA-N	590.695	3.020	0	1	KGAF	
Cc1cnc(Nc2cc(F)c(N3CCOCC3)c(F)c2)nc1-c1cc2c(o1)CCN(S(C)(=O)=O)C2	205925701	IKRKIGMNIAIYNJ-UHFFFAOYSA-N	505.547	3.221	0	1	KGAF	
NC(N)=NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(CCC2CCCCC2)C1=O	216517743	KHSZVGIVMCAAEX-CLJLJLNGSA-N	506.695	3.153	0	1	KGAF	
C[C@@H]1O[C@H](C[C@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O	253708706	VXKCOWQWIMVHEX-JBZZOULESA-N	841.911	3.454	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](O)[C@]4(C)[C@@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1	255275053	WDOIVRONARMPPQ-MFFGXEJESA-N	796.992	3.321	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C	257554974	ULQXKOIGVXLOOC-BNHDXXCPSA-N	500.684	3.183	0	1	KGAF	endogenous,in-man
COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC	299874049	ATYXHAQWMGWJQQ-GPUOULLFSA-N	512.647	3.142	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(I)c1OC(C)C	587293280	KRPGZQUHEMXQHC-LUPWXANFSA-N	736.508	3.038	0	1	KGAF	
C[C@]1(c2cnc(Nc3ccc(F)cc3)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294423	SOPTVGCJAKIDFV-XYYPOZJQSA-N	652.653	3.151	0	1	KGAF	
CCOc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C(C)C	587308951	VLNJOGSXFGCUFX-PUJFXAHDSA-N	608.640	3.159	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@H]2[C@H]1Oc1ccc(O)n1Cc1nc2ccccc2n1Cc1cccc(F)c1	587945061	IRKDCZTWKRPUHK-NLAJUNGTSA-N	648.548	3.362	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CCC(OCCO)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772629171	OQLCWFPQAASKTG-UHFFFAOYSA-N	589.987	3.100	0	1	KGAF	
CSc1ccc(Cn2ncn(-c3ccc(C(F)(F)[C@@](O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)c2=O)cc1	1857759437	SJPMLXAGZVIWOL-XMMPIXPASA-N	572.548	3.144	0	1	KGAF	
CCCCCOC(=O)CC[C@H](N[P@]1(=O)CO[C@H](Cn2cnc3c(N)ncnc32)CO1)C(=O)OCCCCC	1857774845	CONXOYAXWDTLRM-HIKPDXOHSA-N	554.585	3.180	0	1	KGAF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC[C@H]3C(=O)N(c4ccc(C)c(C)c4)[C@@H]3c3ccccc3)[C@H]2SC1	1911576973	MKTCQGXICZEAHO-UQCYUJMQSA-N	577.659	3.089	0	1	KGAF	
CC[C@@H](C)[C@H](C(=O)O)n1cc2c3c(c(C)cc(O)c3c1=O)[C@@]1(OC)[C@H]3C(=O)c4c(C)cc(O)c5c4[C@](COC5=O)([C@H]3OC(C)=O)[C@H]1C2=O	1911579783	AFDHJWXGYOVNBW-OHKFUHGWSA-N	659.644	3.222	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](CO)O[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)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356412302	NLYJNCWERZQBCY-LEOONNGBSA-N	823.030	3.453	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](C(=O)NCCCCN)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	2356492861	DLIXGMBBULNEEY-FVMQRRFMSA-N	914.291	3.228	0	1	KGAF	
COC(=O)[C@@H]1[C@H]2[C@H](OC(C)=O)[C@@]3(OC2(C)C)[C@H](C)CC[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1	2356652217	TYHOETIIVMWIDT-ARLBNDLRSA-N	516.587	3.478	0	1	KGAF	
CC=C(C)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)C=C(C)C=CCC(C)=CCc1nc(OC)cc(O)c1C	2356730663	YOABQWAFUPWWEW-WHNFXXCHSA-N	547.689	3.273	0	1	KGAF	
COC(=O)C1=C[C@H]2[C@H]3CC=C[C@@H]([C@@H]1CC(=O)O)[C@H]2O[C@@]12O[C@@](CC[C@@H]1O)(COCCC3)[C@@]13OC(CCCO)=c4[nH]c([C@@H](C)C5CCCCC5)cc4=C1CC[C@@]2(O)[C@H]3O	2356778596	YVZKDHKVWZSGJY-ZUHVSMBZSA-N	807.978	3.213	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)nn1	3096208	HSBQWIHPFDSVIY-UHFFFAOYSA-N	522.406	3.175	0	3	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95600711	RORUMXQAKLPRFW-ASHZAFPQSA-N	635.736	3.176	0	3	KGAF	
CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1CC1CCCCC1	95605125	XEQUOQNABFHQHY-FTJBHMTQSA-N	524.706	3.350	0	3	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NCc3ccccc3)C2)cc1	169336626	BKDGCNPZUMUDNB-WDYNHAJCSA-N	618.709	3.018	0	3	KGAF	
C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	5822432	QYMMTIVLYXHSHK-SVSKSJJFSA-N	594.547	3.478	0	1	KGAF	
COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(O[C@H](C)C(=O)O)c(C(=O)O)c1)NC(=O)OC(C)(C)C	26845106	MSBXLJNHWCDEEW-XLIONFOSSA-N	618.636	3.140	0	1	KGAF	
Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NCC(F)(F)F)c(C)c1	28952379	CXZYPDWUSNZEDZ-IBGZPJMESA-N	532.485	3.005	0	1	KGAF	
CC(=O)N1CCN(C(=O)C[C@@H]2c3nc(Nc4ccccc4)sc3C[C@H]3[C@]2(C)CC[C@H](O)[C@@]3(C)CO)CC1	36356002	FZSSBYUQGHRSOH-QYPYOADHSA-N	526.703	3.383	0	1	KGAF	biogenic
CC(C)[C@H](Oc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O	66112909	ZLKLIPZIHIGNIB-WSNNEZGNSA-N	553.603	3.070	0	1	KGAF	
Cc1cc(C[C@H](N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(N)=O)[C@H](C)c2ccccc2)cc(C)c1O	72127073	QAAOETKKVXBFDC-GGAYBGFHSA-N	641.813	3.055	0	1	KGAF	
O=C(O)c1c(-n2c(=O)[nH]c3nccnc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F	72180929	ZIMXGDKKVKTNTL-UHFFFAOYSA-N	517.370	3.467	0	1	KGAF	
CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	82182273	CBYJZHZJKMJDDN-GGAORHGYSA-N	500.640	3.242	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82198293	WWKWMNMPQDARMI-GLEBOALGSA-N	506.640	3.035	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	82211794	RLUIUDXFUZTHEN-SXWKCWPCSA-N	536.069	3.274	0	1	KGAF	
COC(=O)CN1C(=O)N(C[C@@H](O)CN2CCN(c3ccccc3Cl)CC2)C(c2ccccc2)(c2ccccc2)C1=O	84671751	HXPGCTYWZCUGRJ-VWLOTQADSA-N	577.081	3.204	0	1	KGAF	
COC1=C(CO)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]5N4[C@H]3CC[C@]5(O)[C@H]3C=CC[C@@H](C)C3)[C@H]2[C@@H]1CO	85532264	NBARSXZEHHLLFC-AHONUXOQSA-N	537.653	3.075	0	1	KGAF	biogenic,in-vitro
O=P(O)(O)C(Cl)(Cl)[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCC(F)(F)F)nc(SCCC(F)(F)F)nc32)[C@H](O)[C@@H]1O	95539308	YOURNHNDAORFAL-WOUKDFQISA-N	784.242	3.050	0	1	KGAF	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@H](C)CO2	95693254	QTXSGNVPDCTZEW-QINHECLXSA-N	509.591	3.207	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O	95847282	XSAPARVONWBHKR-JTNFPWQOSA-N	625.810	3.174	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3c(NC(=O)c4cnccn4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95854646	IKPZEKUFJVZNDI-KYTVRQNUSA-N	533.629	3.090	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95860229	OSRSQIVQCQDSHH-VKIDHGPPSA-N	605.710	3.167	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O	95861344	SZFXRUSIRBLMNX-HHJKRLRDSA-N	508.619	3.348	0	1	KGAF	
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C	98208927	SNZMLKYHPQYHPN-DPURIWRLSA-N	632.799	3.165	0	1	KGAF	in-vitro
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2	101679550	ACQUOAYRAUXOAO-LTLKBMJJSA-N	575.194	3.174	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104615059	LBTCERXYDLNVPV-KAYWLYCHSA-N	621.687	3.450	0	1	KGAF	
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]([C@@H]8COC(=O)C8)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	263614857	WWCGMGNIMDOEGK-XWQQVMAMSA-N	766.966	3.327	0	1	KGAF	in-vitro
CCOC(=O)[C@H](C)N[P@@](=O)(N[C@H](C)C(=O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1	263621737	BYKBUQDQTLDNLE-DHIRYALQSA-N	500.558	3.085	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCN(C)C(=O)N4C3)nc(-c3ccncc3)nc2c1C	299811849	ZJSIJPJCUHGMPQ-FQTPRRNMSA-N	703.822	3.106	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)C2=O	299875566	DDFSXBBWLUZFQX-MAARLIENSA-N	530.669	3.174	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)c(Br)cc3[nH]2)[C@H](C)O)cc1	586939836	XPAPDBLCIVUEFG-XXFAHNHDSA-N	519.215	3.497	0	1	KGAF	
Cc1c(Br)cncc1[C@@]1([C@H](C)NC(=O)OC(C)(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285223	HFSZYVUMVOZWEY-NXFCRYQDSA-N	759.603	3.171	0	1	KGAF	
Cc1nn(C)c(Oc2cccc(Cl)c2)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287050	UYUGXILWSFMPGN-XBAMPFPCSA-N	667.067	3.125	0	1	KGAF	
CCCOc1ccc([C@]2(CCC(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCCC	587308507	OPPMFIQCSBTIGD-QCHCXUROSA-N	710.729	3.234	0	1	KGAF	
CS(=O)(=O)C[C@@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587358904	FSQTZXLCHSHDJU-VWNXMTODSA-N	504.557	3.234	0	1	KGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587845005	QCFWBJPMSAAECQ-JWSHLKCESA-N	523.833	3.257	0	1	KGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nc(-c2cn(-c3cccc(F)c3)nn2)no1	587867675	CDOTZVQCHBSUGV-UHFFFAOYSA-N	500.372	3.431	0	1	KGAF	
Cn1nccc1-c1ccc2[nH]cc(C(N)=O)c(=Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)c2c1	653762738	FGGHDALSMPSXGW-UHFFFAOYSA-N	573.601	3.000	0	1	KGAF	
CC(=O)CC1=C[C@@]2(c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O1	962399067	CAHHGPJBHHJGRG-QADVCSMPSA-N	764.784	3.370	0	1	KGAF	
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCCc1c(F)cccc1Oc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O	1772617211	ZPKPKCOLWJOVJV-ZTHSRUGTSA-N	987.077	3.302	0	1	KGAF	
CC(=C[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N1C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@@H]1C	2356307412	WUDOHQDGKDLFRQ-LLQGSFPOSA-N	550.096	3.057	0	1	KGAF	
CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]3(C)[C@@]21C	2356365097	FFKQLJZSGXYLOH-UHEXZQLQSA-N	664.877	3.249	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O	2356408395	DVTUBVYKYQYNDH-BDKGZATASA-N	728.884	3.116	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCCCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2	2356423637	IOXSYZRUZRGVNA-JTHBVZDNSA-N	601.722	3.378	0	1	KGAF	
CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](O)(CCN)[C@H](C[C@H](O)C=CC=C[C@@H]1CCC[C@H](OC(=O)C(C)C)C1)OP(=O)(O)O	2356457308	LOAKADZNOAGFPM-SUJHPWBSSA-N	599.658	3.230	0	1	KGAF	
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	2356510697	IQMWCTKINYONEG-FKIGELJASA-N	595.612	3.108	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2[C@@](O)(CC=C3C[C@@H](O[C@@H]4C[C@H](OC)[C@@H](O[C@@H]5C[C@H](OC)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@@H](OC)[C@@H]6O)[C@H](C)O5)[C@H](C)O4)CC[C@@]32C)[C@]2(O)CC[C@@H](C(C)=O)[C@@]12C	2356564208	UVYJXMWZLBJDJM-NVEZKZGNSA-N	953.129	3.351	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]2(COC(C)=O)[C@H]1OC(=O)c1ccoc1)[C@H]3O	2356570433	IGOWTIHQFFJVII-FCUCTJFLSA-N	632.659	3.214	0	1	KGAF	
CO[C@H](C(=O)N[C@@H]1CC[C@H](OC(=O)CCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)C	2356702601	MAFXVULEXBWULF-UGUHGNILSA-N	584.795	3.160	0	1	KGAF	
CC(=O)O[C@H](C)C(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@@]1(O)[C@@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@H](C)C2=O	2356709938	BKJAMMLKHPCMJI-PAWFTUPJSA-N	522.635	3.010	0	1	KGAF	
C[C@@H]1C[C@@]23OC(=O)[C@@H](OC(=O)[C@]4(C)[C@H](C=C[C@H]5[C@@H]4CCC[C@H]5O)CCCCC=C[C@@H]2C[C@H]1C(=O)O)[C@H]3O	2356742533	DBBWZRYCTNEUQH-JXPFPZMHSA-N	516.631	3.401	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CCN(S(=O)(=O)C(C)C)CC3)c(=O)cc1[C@H](NC(C)=O)CC2	2356745272	OORMNJTWJGJKMN-VPUSJEBWSA-N	690.885	3.279	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NCCc1ccc(O)c(Br)c1)=NO2	2356789713	DPJCUMDHDCQEKJ-WMZOPIPTSA-N	581.055	3.235	0	1	KGAF	
COC(=O)[C@H](C[C@H](c1[nH]c2ccccc2c1C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O)c1c(O)ccc(C(C)=O)c1O)OC	2356817755	DNCDHQFJGMDKJD-ZEIIVYBKSA-N	613.667	3.260	0	1	KGAF	
CC[C@H](O)CC[C@@H](C[C@H](CCc1cc(CC2=CCNC(N)=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O	2356855957	RVBFDNAZHQNFIW-HJOGWXRNSA-N	504.624	3.010	0	1	KGAF	
CC(=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@]1(C)CC[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]2O)C(C)(C)[C@@H]1CC3	2356874605	YXJLYIQLPDKZAE-FHLZXSRSSA-N	614.754	3.429	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	72121338	SQBTVDLOUYEYHC-GNBJCERTSA-N	570.643	3.014	0	3	KGAF	
C[C@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@@H](O)c1ccccc1	4500074	GPUQMMIACRMZMK-WDDJKNHOSA-N	529.637	3.183	0	1	KGAF	
COc1cc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc(OC)c1OC	4500305	GRMVHQJKNUDOCH-IZZNHLLZSA-N	591.661	3.441	0	1	KGAF	
COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)C2CCN(C(C)=O)CC2)C[C@H]1c1ccccc1	14176509	NFQHQAUXILELGX-DQEYMECFSA-N	585.631	3.423	0	1	KGAF	
CCN(C[C@H](O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ncnc2nc[nH]c12	22935816	VOUVNDMJFACZAW-HSZRJFAPSA-N	507.589	3.226	0	1	KGAF	
OC[C@@H]1O[C@H](n2cnc3c(NCC4c5ccccc5-c5ccccc54)nc(Nc4ccccc4)nc32)[C@@H](O)[C@@H]1O	29397436	OJPXCGUKWGOAHM-NRCOOORZSA-N	536.592	3.406	0	1	KGAF	
Cc1nc(N)ccc1CNC(=O)Cn1c(C(F)(F)F)ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O	29411705	AYNARFDPQHXARE-UHFFFAOYSA-N	543.955	3.064	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1	71331429	KOPYHSKMDVXZJU-RRPNLBNLSA-N	538.714	3.054	0	1	KGAF	
COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)N(C)C)C[C@H]1c1ccccc1	73167647	SXOAVORWRVYTGL-PMACEKPBSA-N	503.529	3.319	0	1	KGAF	
COc1ccc(OC[C@@H](O)CN2CCN([C@@H](C(=O)NCc3ccccc3)c3ccc(C)cc3)CC2)cc1	84462403	KMHISVGFSBFXJA-LITSAYRRSA-N	503.643	3.419	0	1	KGAF	
Cc1cc2c(-c3nc(N4CCOCC4)c4sc(CN5CCN(C(C)(C)C(N)=O)CC5)cc4n3)cccc2[nH]1	95557553	NUEWJDROHKEDES-UHFFFAOYSA-N	533.702	3.366	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95585569	HVTXZTFXZTVZFY-WYYWQTAUSA-N	768.385	3.100	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1	95606255	UQRLTDGJFDZWII-LOADDGGJSA-N	797.991	3.221	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C	95689153	FJNIMBQBUGHQNO-DRSNIGMVSA-N	523.556	3.487	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1	95733959	AOAVRGNJVMAOBU-XLNZFTOWSA-N	516.664	3.101	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)Cc1ccccc1	95853213	DVROWRXPELZBKK-BCQCSXDESA-N	510.679	3.319	0	1	KGAF	
CC[C@H](C)CNC(=O)[C@H](Cc1ccccc1)NC[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O	96178933	JJCHUSVSNFOQEZ-HBVOTXKQSA-N	791.010	3.266	0	1	KGAF	
C[C@H]1[C@H](N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CN1C(=O)c1cc(F)ccc1S(C)(=O)=O	103251102	ATSWOOACPVCOCE-ORAYPTAESA-N	534.553	3.314	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCc1ccccc1	104497836	QBRQWLPANFXODS-JBOQNHBVSA-N	573.690	3.252	0	1	KGAF	
CSCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1	104638855	JMRGMYHUYUMZHL-DQEYMECFSA-N	511.688	3.247	0	1	KGAF	
COc1ccc(OC)c(CC(=O)NCC(C)(C)CNc2nc(NC[C@@H](C)O)c3cc(OC)c(OC)cc3n2)c1	105137453	QPBTWXLBZNSIHL-QGZVFWFLSA-N	541.649	3.254	0	1	KGAF	
CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(Cl)cc3F)n2)CC1	142500622	IZNXCEULEJKHTD-UHFFFAOYSA-N	517.974	3.099	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1C[C@@H]2C(=C1C)[C@@H]1OC(=O)[C@](C)(O)[C@H]1[C@H](OC(=O)[C@H](C)CC)C[C@@]2(C)OC(C)=O	238761897	BALRXIOODPNKNW-WQEHUYHZSA-N	506.592	3.177	0	1	KGAF	
CO[C@H]1C[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(=CC[C@]6(O)[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C(C)=O)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1	255280453	XHNBLWKMNRQEDK-VCLGORTFSA-N	927.135	3.202	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	299884485	TWMAMHFDSQJIDB-ZRJLEYOISA-N	555.672	3.021	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	299884957	USZRCUURMNRQJG-DDBGIMTGSA-N	517.667	3.097	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(S(C)(=O)=O)cc4[nH]3)c2)cc1	586952508	HOXQSKKFRYVISP-VAWYXSNFSA-N	611.702	3.264	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(F)cnc(Br)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127755	DPCLHQFNTZULRJ-CQJMVLFOSA-N	935.687	3.002	0	1	KGAF	
Cc1ccc([C@]2(c3ccco3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587315631	NSIMEJUOORMTGG-BIUVMLSKSA-N	616.619	3.050	0	1	KGAF	
C[C@@]1(c2cc(Cl)sc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317088	IOQKZMRZTNDASR-ZUVAMVRXSA-N	611.452	3.180	0	1	KGAF	
O=C(O)[C@@H]1[C@H]2Cc3cc4c(O)nc(O)nc4nc3C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21	587559287	WPPQWMHDDIGULQ-VNOPPTIDSA-N	524.533	3.485	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1ccc(-c2ncco2)cc1F	961949546	JYWWEBXJOSZMNM-GMQQYTKMSA-N	542.567	3.262	0	1	KGAF	
COC(=O)CN1C(=O)[C@]2(CC(=O)Nc3c2nnn3[C@@H](C)c2ccc(Cl)cc2)c2cc(Cl)ccc21	1857590975	OBZXZMXFAGRZRL-DAOPMYJZSA-N	500.342	3.342	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3CO[C@H]4OCC[C@@H]2[C@@H]34)cc1	1857763189	LSIQXKFKAGUGRH-MNSNGNIESA-N	602.750	3.438	0	1	KGAF	
CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)C(C)(C)O)CC3)n2c1)S(C)(=O)=O	1857774840	BOULNMAIECOHND-UHFFFAOYSA-N	554.500	3.119	0	1	KGAF	
N[C@@H]1CCC[C@]1(c1ccccc1)[C@@H]1C=C[C@]2(C(=O)O)[C@@H]1c1cc(O)c(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc1N2C(=O)C=Cc1ccc(O)c([C@@H]2CC[C@@H](CNc3ccc[nH]3)c3nc[nH]c32)c1	2356354998	QVFILKXBCNGGQQ-GIEQHFGXSA-N	931.012	3.371	0	1	KGAF	
COc1ccc([C@H]2CCc3ccc(OC(C)=O)c(CCOC(C)=O)c3O2)c(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1	2356385148	UCUFDLBYQMTCTA-ISYHUKDHSA-N	702.706	3.338	0	1	KGAF	
C[C@@H]1C(=O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H]2[C@@]3(C)[C@H](C[C@@H]4[C@H](C)C[C@H](O)C(=O)[C@]42C)OC(=O)C[C@H]13	2356417016	NHJGRRIDYNHGNT-SPKNYTMRSA-N	510.583	3.086	0	1	KGAF	
CCCCC[C@@H]1CCCC[C@@]1(O)[C@H]1O[C@@H](Oc2cc(C(=O)O)cc3cc(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O	2356564567	UIADUSSFKKAAOF-JTVYNRFBSA-N	560.640	3.443	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](C(C)=O)CC[C@@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1O	2356613814	YYCTZBHRECJQGA-ICINZQITSA-N	796.992	3.177	0	1	KGAF	
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2C[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1	2356642679	QPZQDNWYBDNGET-FIWPVSQYSA-N	512.555	3.258	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@]3(O)[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1	2356747253	CTODJDOCNIIUTR-ARSIWRBXSA-N	826.988	3.311	0	1	KGAF	
COC(=O)[C@@H](CS[C@@H]1c2cc(CON)nc3c(N)c(Cl)c(N)c(c23)N1C)NC(=O)c1ccc(Br)cc1	2356843776	NPEUTWIDFIJTKV-JLCFBVMHSA-N	595.907	3.359	0	1	KGAF	
CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1	72139576	HKIPVMNNIRQFKE-MHZLTWQESA-N	585.702	3.436	0	3	KGAF	
Nc1ccccc1CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	4201208	FASQNWAOYGNNEP-AHKZPQOWSA-N	530.625	3.388	0	1	KGAF	
COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	4356568	AKOXEFZVSOFHFF-VWLOTQADSA-N	522.646	3.281	0	1	KGAF	
CCCCNC(=O)OC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1	14243289	KFLCKESTWZJUOI-OAQYLSRUSA-N	603.669	3.231	0	1	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H](C)CC(N)=O)C(C)C)C(C)C)ccc1OC	14294425	LZIGDCSWGKQHTD-NPJMLQJUSA-N	537.742	3.046	0	1	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCOC(C)=O)C(C)C)ccc1OC	14967598	WTTJOVMSIMZPJD-NDEVUPSOSA-N	538.726	3.489	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@H](Cc3ccccc3)C(=O)OCCCCn3cc(F)c(=O)[nH]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	28381244	SKFVJKOVFBXBGS-TVEKYVLPSA-N	731.730	3.328	0	1	KGAF	
COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N)c2cc1OC	28455923	YKCCPPNGGCQENL-UHFFFAOYSA-N	505.600	3.407	0	1	KGAF	
CN(C(=O)Cc1ccc(CNS(=O)(=O)Cc2ccccc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1	28473375	CGGYRECKAHVGKU-WUFINQPMSA-N	521.683	3.115	0	1	KGAF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O	28562761	GCVXEEWLHCZWQG-QDQJPBMSSA-N	635.762	3.370	0	1	KGAF	
CN(C)CCc1cc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23	34314378	NNAIABBWKSADLK-UHFFFAOYSA-N	507.034	3.410	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	42808842	SZBHQQIIGORYND-HEFCMCLBSA-N	543.093	3.051	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1)C(=O)O	70719016	XBIJCCREDDRRSL-QFIPXVFZSA-N	573.649	3.253	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C	82166387	KSUATJZFUKNQEO-GPUOULLFSA-N	500.684	3.447	0	1	KGAF	
CNC(=O)CNC(=O)[C@H](Cc1ccc(NC(=O)CCCCC(C)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C	82175295	QKYMZJRKURWQMC-VMPREFPWSA-N	695.814	3.081	0	1	KGAF	
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)c4cc(NC(=O)c5cc(NC(=O)CCCN(C)C)cn5COC)cn4COC)ccc3nc2-1	95537936	WSQJHFYTSYLJNG-HUESYALOSA-N	824.892	3.232	0	1	KGAF	
C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCNc5ncc[nH]5)n(C)c4)n(C)c3)n(C)c2)n(C)c1	95539927	OJBDRQDIZOMINL-UHFFFAOYSA-N	747.615	3.210	0	1	KGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)[S@](=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95546997	NBIRSMNKLQGFQM-NCYOYFFZSA-N	830.106	3.001	0	1	KGAF	
COc1c2c(cc3c1[C@H]1C(=O)OC[C@H]1[C@H](C(=O)NCc1ccco1)[C@@H]3c1ccc3c(c1)OCO3)OCO2	95560427	SLFYIJBVHHUEKQ-MWHIGSEQSA-N	505.479	3.080	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95901809	UVPONYOZSFJNDG-RDCZCFFCSA-N	516.541	3.031	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21	104399742	OSYBBXCORGEVLX-HVCNVCAESA-N	620.813	3.498	0	1	KGAF	
CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	104429218	IOMUQCDDOVEVOM-MUUNZHRXSA-N	567.775	3.441	0	1	KGAF	
COc1ccc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c(OC)c1	104487118	KARPFKPKPJKKAU-KAYWLYCHSA-N	545.636	3.279	0	1	KGAF	
CCCCOCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1	104959517	MVSYMQJLZHIWPG-OAQYLSRUSA-N	552.719	3.076	0	1	KGAF	
C[C@H](CO)COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1	145293819	REFZMCSYHQNHGQ-GOSISDBHSA-N	501.591	3.158	0	1	KGAF	
COC(=O)c1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	150536107	PRRXSIHCBMVPMH-KMSCUOMXSA-N	870.961	3.039	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](n1c(O)cn(CC(=O)O)c1=O)C2	169714295	SRCOCRRMKMAWME-WOIMOHSLSA-N	543.686	3.117	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(C)C	261188232	YDVBUHNKHQLBCZ-FVBBHNFOSA-N	542.765	3.031	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2	299878325	IWAVXPAVOYZRSA-NNFJYWIMSA-N	632.758	3.376	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)cc(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281685	IEOHJSXMGOHSAE-RNPBDUJBSA-N	680.298	3.162	0	1	KGAF	
COc1ccc(-c2nn3ccnc(Cl)c3c2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587289626	FTIUOMBWWWOPPH-WYYPSIOHSA-N	734.114	3.018	0	1	KGAF	
COC(=O)c1ccc(-c2cccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c(F)c1	587289902	HBNNCUQBDFHQLB-VWDUUNGPSA-N	688.657	3.404	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2cc(F)c(F)c(F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290723	MKFYOHVUJIZJQU-UKBRGDBSSA-N	652.574	3.257	0	1	KGAF	
C[C@H](Oc1cccc(C(F)(F)F)c1)[C@]1(/C=C\N(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291307	YNHPUCKAUFGEIT-NSJQYDDUSA-N	703.663	3.196	0	1	KGAF	
CCOc1ccc2ccccc2c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587304579	AJFKHIABPWANSN-BIUVMLSKSA-N	616.619	3.189	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1sccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1	587847781	YHSBJWXOHWARMJ-DNKSNICWSA-N	551.463	3.464	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)c1ccc(-c2cccs2)s1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1	653779703	NKNBVXOTUIYKGC-NCZODNFJSA-N	732.933	3.374	0	1	KGAF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@H](CC(=O)O)[C@]1(CF)c2cccc(F)c2CCN1[C@H]1CCSC1	962710107	PHNAXYZKHMBSOA-XWEATACNSA-N	800.995	3.272	0	1	KGAF	
CCOc1cc([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(Br)c1OC(F)F	963208850	UGEHVYSIKWTFBZ-GRDNDAEWSA-N	511.323	3.020	0	1	KGAF	
C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2C[C@@H](C)[C@H](c2c(Cl)c(C)cc4n[nH]cc24)C3)CC1	1857557169	NLKRDCXWPILSCH-YLJYHZDGSA-N	549.123	3.418	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(C)=O)[C@@]5(C)[C@@]6(O)CC[C@]5(O)C(C)=O)C4)C[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@H]1O	2356571196	KYHVIMFXQJIBSR-XUNASHBCSA-N	855.028	3.007	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2[C@H](O)C=C3C[C@@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@H](O)C[C@H]3OC(=O)C=Cc1ccccc1	2356577874	VMOOHFUGVODOEB-PMLWHTOMSA-N	538.637	3.298	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(=C1C[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)ON1)NO2	2356752727	MSUQRBGGMAYWIP-MHORFTMASA-N	677.966	3.338	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](OCC2=C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@@H]3C(C)C)OC[C@@H](OC(C)=O)[C@H]1O	2356793764	HNKWFVHGKPZRLM-UMKCPSBGSA-N	684.783	3.161	0	1	KGAF	
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	71928212	OZVBMTJYIDMWIL-SYLZCTMKSA-N	654.606	3.193	0	3	KGAF	in-man
C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1	4416907	FZWAELUJCCSRLC-VYCLJVNGSA-N	502.611	3.491	0	1	KGAF	
CCN(CC)S(=O)(=O)C1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3OC)cc2)C(=O)O)CCCC1	13488143	LWMXBHHAGNVCLL-QFIPXVFZSA-N	502.633	3.459	0	1	KGAF	
O=C1CC[C@H](N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)C(=O)N1	26834237	BVMIOUFDYNWJLG-VKHMYHEASA-N	573.817	3.138	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2cnc3occc3c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	27090444	QVJNQJNEJNILTO-QNRCCSGTSA-N	667.807	3.253	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2cc3ccccc3oc2=O)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	27092900	WVOSVUDMDYDQMC-STZWTPIGSA-N	694.829	3.219	0	1	KGAF	
COP(=O)(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC	27621756	WIPHPCNULLJMBS-ZVBOOHQUSA-N	657.705	3.147	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)N(C)CCCN(C)C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	28521270	LLZSSAONGJRPMB-MUWNDDQRSA-N	542.585	3.134	0	1	KGAF	
N[C@H]1C[C@@H](N)CN(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)cc(N3C[C@@H](N)C[C@@H](N)C3)c2)C1	29049078	XYPNXAILJOTCFL-WAPCQROESA-N	580.737	3.271	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C[C@@H]1CCCN1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccccc1	29346936	JNVCLAIWBRFFRY-OPPLUPLLSA-N	669.823	3.360	0	1	KGAF	
O[C@@](CN1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1)(Cn1cncn1)c1ccc(F)cc1F	40556725	LEWWXGZSNOXGQE-FQEVSTJZSA-N	502.875	3.334	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OCC)CC4)c3n2)cc1	45301701	NGJVDJJMXFCUOB-UHFFFAOYSA-N	522.610	3.265	0	1	KGAF	
COc1cc(C2=C(c3c[nH]c4ccc(I)cc34)C(=O)NC2=O)cc(OC)c1OC	45364455	KRICMVKKVCDVBV-UHFFFAOYSA-N	504.280	3.366	0	1	KGAF	
Cc1cc(NC(=O)NCCN2CC[C@@H](NS(=O)(=O)c3cccc(Br)c3)C2)c2ccccc2n1	49711250	DEDCIYAUDUXGNR-GOSISDBHSA-N	532.464	3.480	0	1	KGAF	
CCN(CC)CCNC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)cc1	73167157	RXNRFPVTNVDRAF-UDYADGIESA-N	584.783	3.189	0	1	KGAF	
CN1CCOc2cc(Sc3nc4c(N)ncnc4n3CCC3CCN(C=O)CC3)c(Br)cc21	95555547	AECAZFYVESLCHI-UHFFFAOYSA-N	532.468	3.409	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C	95680518	YFTKZPWGCAXANX-YZZKKUAISA-N	558.623	3.392	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@@H](C)CO2	95680882	ISFOGKPYLKSTDN-WYEJZRMESA-N	501.599	3.417	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95774924	LFTYQKNHTUVECK-WJONJSRFSA-N	604.648	3.042	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O	95846359	OBYISRQTVLJVSP-BUEREQSYSA-N	551.688	3.457	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)C2=O	95846757	WJSZKGKLGIRMKW-RRQZXNHTSA-N	526.634	3.297	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95855332	LYUJQVQEHBFLOH-JVFUWBCBSA-N	548.644	3.365	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@@H](CO)[C@@H]2O3)c1	95900507	GERXZWRQFCUSQI-IXQFDHPPSA-N	556.612	3.336	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1	95905765	JJBGMGKMBLIRMW-SKBVVQJISA-N	500.661	3.053	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2cc(Br)ccc2F)CC1	104186657	SOHWIOARZRMTNG-FYYLOGMGSA-N	503.416	3.434	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	104529270	KRFNPJQBLUQDOZ-LJWNLINESA-N	551.684	3.294	0	1	KGAF	
C[C@@H]1C(=O)N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C	114625032	BAYBKNUWBDTZMD-UFKXBGGNSA-N	575.537	3.377	0	1	KGAF	
CCCc1c(-c2nc(-c3ccc([C@H](O)CN4CCN[C@H](C(=O)O)C4)cc3)no2)noc1-c1ccccc1	115602142	WPAXHVDZIROVIQ-FCHUYYIVSA-N	503.559	3.403	0	1	KGAF	
CCOC(=O)C1=C(CN(CCO)CCO)NC(c2c(F)cc(F)cc2F)=N[C@@H]1c1ccc(F)cc1Cl	138174005	WHDWLJMTGVJGFR-JOCHJYFZSA-N	529.918	3.091	0	1	KGAF	
C[C@H](Nc1ncnc(N)c1C#Cc1ccccn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1	209626935	PTQYEXPCYCYVAH-INIZCTEOSA-N	536.983	3.478	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)CC(C)C)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	299811901	CYNYXSSCXJIWDI-FDHJYSTISA-N	809.947	3.236	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1	299887289	YOTYPLRFGJCESZ-CDRRVVMCSA-N	568.667	3.340	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc3c(cc2[nH]1)OCO3	587180299	MMTSALIRMWADHW-SNVBAGLBSA-N	549.106	3.449	0	1	KGAF	
O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587231995	YVAPBBVNOLFGFP-UHFFFAOYSA-N	528.613	3.202	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(Br)cccc2N2CCCCC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587284350	YPQHPVNXHNXLDS-NOPWWDKOSA-N	684.536	3.390	0	1	KGAF	
C[C@@]1(CCc2ccc(C(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288937	MOBFSSXKMZHQQO-YQEJNGIQSA-N	632.584	3.306	0	1	KGAF	
CC(C)c1ccc(C[C@H](C)[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309475	CIWJARSWNNDRQT-RGKMFKHUSA-N	606.668	3.267	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)NCCOCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@@H]2C=CCN2C(=O)[C@H](C(C)C)NC1=O	653825243	LORPTTKMXQCSMM-UIWGLHMMSA-N	852.046	3.179	0	1	KGAF	
CCCCN(C)Cc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(C)n1	653857019	LUBIYCVWHMWRDG-DEOSSOPVSA-N	525.650	3.058	0	1	KGAF	
CCC[C@]1(c2cn(CC(=O)O)c3ccccc23)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961788098	PYLCFAGECBYJAO-CUQOEXLPSA-N	596.684	3.461	0	1	KGAF	
CCOc1cc2c(cc1[C@@H]1c3cc(O)ccc3C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O)CCC2	961951313	NFRXLZULCJDTBD-XEVVZDEMSA-N	541.648	3.355	0	1	KGAF	
CCCCCOc1ccc([C@]2(CCC(=O)OCC)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963225919	VXQALGTZYQXSGN-UXWDXCIHSA-N	508.619	3.324	0	1	KGAF	
Cc1csc([C@@]2(C(F)(F)F)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)n1	963684939	FFJJYYLSWCMZRC-YDHSSHFGSA-N	505.518	3.289	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2C2(CCC(CN3C(=O)c4ccccc4C3=O)CC2)N1	963728618	HDAJWPAQDGRDCC-ZBFNMEFWSA-N	567.642	3.400	0	1	KGAF	
CC(C)(C)COC(=O)C(C)(C)N[P@@](=O)(OC[C@H]1O[C@@H](c2cnc3c(=N)nc[nH]n23)[C@](C)(F)[C@@H]1O)Oc1ccccc1	1772573685	FPJGDJQNDZWPPP-TUVGTQFHSA-N	594.581	3.227	0	1	KGAF	
COc1ncc(-c2ccc3ncc(-c4nnc(CCN5CCN(C)CC5)o4)n3c2)cc1NS(=O)(=O)c1ccccc1	1857562197	MNOFNKIPCOTPFS-UHFFFAOYSA-N	574.667	3.046	0	1	KGAF	
C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@H]1CCO	1911586560	GFFVWNPNYNHSPJ-RPBOFIJWSA-N	556.711	3.251	0	1	KGAF	
CC1=CC=CC=CC=CC=CC[C@H]2C[C@H](O)C[C@@](O)(C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@H](C)[C@H](C(C)C)OC1=O)O2	2356327709	HBOLDVSXCKYZJZ-AYZRKWRPSA-N	738.956	3.031	0	1	KGAF	
CNC[C@H](NC)C(=O)O[C@H](C[C@H](CCC1([C@H](C)O)CCCC1)OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CCNCC1	2356365693	QGVNVEWMEMXLHQ-VFPRQVECSA-N	591.790	3.076	0	1	KGAF	
CO[C@@H]1CO[C@@H](OCC[C@@H](CC[C@H](C)[C@@H]2C[C@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5[C@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(C)C)[C@H](O)[C@@H]1O	2356366206	BXXPBXYXAWAFBG-DIFFXEHHSA-N	626.872	3.107	0	1	KGAF	
COC(C)(C)[C@@H]1O[C@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O	2356486381	PMHQEEVEMWGOAI-HMACZIPSSA-N	664.877	3.136	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@@H](O)[C@H]2CCO)cc(OC)c1O	2356510036	LJTQIPYVUUCVQY-FNSAPTGOSA-N	641.762	3.055	0	1	KGAF	
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]3CC[C@@H]4C(C)(C)[C@@H](O)[C@@H](O)C[C@@]4(C)[C@H]3C[C@H](O)[C@@]12C	2356629154	RUVWABZVHJXINJ-OIZCJZLESA-N	638.883	3.296	0	1	KGAF	
CC[C@H](C)[C@H]1NC(C)(C)NC(=O)[C@H](Cc2c[nH]c3cc(I)cc(I)c23)NC1=O	2356747611	HLFOHIHWIPUZEI-GLZQIGESSA-N	608.262	3.275	0	1	KGAF	
COC(=O)[C@@]1(Cc2ccc3c(c2)C[C@H](OC(C)=O)C(C)(C)O3)OC(=O)C(O)=C1c1ccc(OC(C)=O)cc1	2356786404	AQBHBPBJANNJKW-DWACAAAGSA-N	524.522	3.238	0	1	KGAF	
COc1ccc(OC)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)c1	61906061	JMWFGNQIRCMLLW-OAQYLSRUSA-N	501.388	3.049	0	3	KGAF	
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)COc3ccc(F)cc3)C2)cc(OC)c1OC	25962828	XHWFWJNBJZSGFU-QHCPKHFHSA-N	656.660	3.466	0	1	KGAF	
C/C(=C\c1csc(C)n1)[C@@H]1C[C@H](O)[C@H](O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	26821060	DKQJLZSTNWVSBB-KKQRBIROSA-N	511.681	3.042	0	1	KGAF	
C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	27561537	AEWCNAURTILZJX-IQJOITSXSA-N	648.760	3.316	0	1	KGAF	
CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CP(=O)(OC)OC	27623307	BKJQZESEEKMQLP-NFGXINMFSA-N	635.699	3.096	0	1	KGAF	
C[C@@H](NC(=O)[C@@H]1CCCO1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1	27737077	OMOVFSOWXBMKNT-NLFFAJNJSA-N	551.619	3.140	0	1	KGAF	
CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nnc(-c3ccccc3)o2)c1=O	28133595	JPCVJWQLKRHLRX-VXKWHMMOSA-N	590.662	3.319	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCOCC1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	28456820	CPIVWYXQHLMZSJ-FJYXNKMESA-N	542.765	3.371	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H]1C[C@H](Oc2cccnc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1	28477192	FPNCOZXZDDMQLS-MMDQJTGWSA-N	569.699	3.474	0	1	KGAF	
O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cccnc3)CS[C@@H]12	29565768	SILZYEKEEWLBCO-XLIONFOSSA-N	554.433	3.076	0	1	KGAF	
COc1ccc2sc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)nc2c1	44406237	KWLYTWVYNIPZMD-CQSZACIVSA-N	527.590	3.202	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC12C[C@H]3C[C@@H](C1)CC(C(=O)OC1COC1)(C3)C2	45495436	FOEFRBPCIJLYSW-IOFGIGQGSA-N	515.603	3.438	0	1	KGAF	
O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CSc3ccccc3)CC2)C(=O)N1	72108192	SRDYHGFRYLKSRU-UHFFFAOYSA-N	544.633	3.367	0	1	KGAF	
CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21	82181952	LPUPWRZYQZHBPR-QHCPKHFHSA-N	500.640	3.195	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198127	YUNXTNFTMZNEBW-QORCZRPOSA-N	517.667	3.097	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1	95543809	MULWYLFLHDMZRF-OMJQGVLESA-N	761.965	3.208	0	1	KGAF	
COc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1	95552144	OOHIDBZEWZXHNX-UHFFFAOYSA-N	590.416	3.116	0	1	KGAF	
C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(=O)CC1)c1ccc(NS(C)(=O)=O)c(F)c1	95575029	JCMNSQMODCXBBJ-CYBMUJFWSA-N	516.517	3.200	0	1	KGAF	
COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1	95594745	QNMQFPGTWVIRIM-KWINWIPXSA-N	747.154	3.006	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95835753	VJLRAPUULLUHLH-IHMCZWCLSA-N	633.764	3.405	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95857184	OVHINVBMPIPKPN-DFIYOIEZSA-N	510.635	3.138	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1	95900779	DFSRPXMSRAMRJF-JBGAWVPVSA-N	509.603	3.460	0	1	KGAF	
CN1CCN(c2ccc(Nc3nc4c(OCc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1	96169715	DZTXICSQKJSHPP-UHFFFAOYSA-N	521.647	3.200	0	1	KGAF	
COc1ccc(OC)c(CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2cc(OC)ccc2OC)c1	96935038	HEEYMMGFYFUZCC-UHFFFAOYSA-N	586.774	3.258	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O	104348473	OLPFDMQAVSOTJE-VSGBNLITSA-N	607.752	3.328	0	1	KGAF	
CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1	104360638	RPWAGVGOCBPMGK-WDJPJFJCSA-N	559.132	3.304	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)[C@@H](COC)N(C)C	143094063	XOJPXZWMZWFJFS-OAQYLSRUSA-N	575.439	3.471	0	1	KGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2cccc(S(N)(=O)=O)c2)n2c1COCC2)c1ccccc1	146143852	CBHHGRGVWXXZTE-DHIUTWEWSA-N	524.643	3.428	0	1	KGAF	
Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(CCN4CCOCC4)c3)cc(N(C)[C@H]3CC[C@@H](N)CC3)c2C)c(=O)[nH]1	147082682	BCZRVAOCBSUBRK-MCZWQBSQSA-N	575.758	3.132	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1	164229851	KKXNWOKFKBFHCT-NSOVKSMOSA-N	653.777	3.181	0	1	KGAF	
CCOC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1	169330466	ZAXZTYYRKHRFJB-UHFFFAOYSA-N	555.414	3.251	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	201070466	QWAXKHKRTORLEM-DSJYZMGYSA-N	670.855	3.092	0	1	KGAF	
O=C(CO)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](CF)c2cccc(Br)c2)c2ccccc12	205049894	LUCZUHGHDKJHEM-ZNLUXHQJSA-N	548.384	3.345	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](OC(C)=O)[C@H]1O	253809833	UXBDSTDTKIZOPD-ZZTNWBGSSA-N	967.156	3.126	0	1	KGAF	
CC(C)CCC[C@]1(C)OC(=O)[C@]23[C@@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@H]13	255213233	GOYXWSSENLVERY-YZRCTGSKSA-N	750.967	3.360	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4CC5=CC[C@H]6C(=O)[C@@](O)(c7ccoc7C)CC[C@@H]6[C@@]5(C)C[C@H]4O)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@@H]1O	255251117	OCEXOAWTZQOMCE-WEUMJTGJSA-N	764.906	3.174	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O	299838563	VGUZDHRHSNHFFT-WPMUBMLPSA-N	678.960	3.185	0	1	KGAF	
O=S(=O)(c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1)N1CCOCC1	586961145	PXGXFSYAFACVET-QFWMQHCXSA-N	530.672	3.278	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587206049	UYHNGGZCLKFGGE-KDGKORCUSA-N	547.612	3.290	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1	587220801	DPGCJBOLTIYDJF-STSQHVNTSA-N	629.556	3.397	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCC[C@H]2c2ccccc2Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286449	QRKPPQTZVWTZAO-VCBRJRIISA-N	611.043	3.256	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(Oc4ccc(Cl)cc4)=COc4cc(O)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287319	WITMLJBKKQEZSG-PLCXQKLYSA-N	705.068	3.463	0	1	KGAF	
CC(C)(C)OC(=O)N1CCCCC[C@@H]1C[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587299274	FPQZLCZAIHHHCI-HABAPDFJSA-N	671.740	3.224	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](CN(C(=O)[C@@H]4CCC(=O)N4Cc4ccccc4Br)C3)C2)cc1	653791854	FOIWUTLFQNXWKU-SKPFHBQLSA-N	560.514	3.418	0	1	KGAF	
C=CC1=C(C)/C(=C/C2=C(C=C)[C@@H](C)C(=O)N2)N=C1/C=c1\[nH]/c(=C\C2=NC(=O)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C	936069439	XGNGXVWCKBFXIY-UGVLMDKSSA-N	582.657	3.111	0	1	KGAF	in-vitro
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccc(C2OCCO2)s1)C(C)C	962048725	XYLLNPHDFLWJMN-AKOVUPKNSA-N	577.703	3.385	0	1	KGAF	
COc1cccc(-n2cc([C@@]3(C)c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)cn2)c1	963699233	BILCGUJPKFKDCS-VWYPKUQYSA-N	526.593	3.258	0	1	KGAF	
Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2cccc(N3CCN(C4COC4)CC3)n2)c1=O	1772590319	GEJCRQGKCVYTHV-UHFFFAOYSA-N	650.784	3.186	0	1	KGAF	
CCS(=O)(=O)c1cc(Nc2ncc(F)c(N(C)c3cc(CO)ccc3C)n2)ccc1N1CCN(C)CC1	1772597220	VPSBNPIVVHGVAY-UHFFFAOYSA-N	528.654	3.473	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2C[C@H]3CCCN[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772641450	ZVECZAKPYAYDBN-BEFAXECRSA-N	570.988	3.310	0	1	KGAF	
COc1ccc(Cl)cc1C[C@@H]1CN=C(NN(C)C)CN([C@H](C)C(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O	1857643176	DSGGHYFLLSBJAD-WIYYLYMNSA-N	552.079	3.242	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1	2356285819	QOOMNXCRAXXTJZ-UFMOVZLISA-N	678.816	3.186	0	1	KGAF	
CC(C)=C[C@@H](O)C[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(CO)CC[C@@]12C	2356472399	WCKZLYQEEPCCGL-WBYLKYPMSA-N	636.867	3.073	0	1	KGAF	
CC(=O)N[C@@H]1CC(=O)OC[C@H](O)c2ccc3c(c2Cl)C2=CC=C[C@]2(O[C@@H]2OC(C)(C)[C@H](N(C)C)[C@@H](O)[C@H]2O)[C@H]3Oc2c(O)cc1cc2Cl	2356550825	UOSXSYLUJCWXEX-IISRMTRTSA-N	705.588	3.486	0	1	KGAF	
CO[C@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	2356573831	BHQKQQXWEXIQMI-AEQXRQRWSA-N	506.507	3.027	0	1	KGAF	
C[C@H]([C@@H](O)C[C@](O)(CO)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](CO)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356723323	DYTALRHNQSHVFI-MOOUBEAISA-N	506.724	3.458	0	1	KGAF	
CC(=O)O[C@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@@]21C	2356725990	FAKKXRBUOOLIHY-VTKSWOPRSA-N	526.626	3.027	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)CC[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCO)COC[C@@H]6C[C@@]78CCC[C@@H]7NN[C@@]4(C8)[C@@H]65)[C@H](O)[C@H]3O)c2c1O	2356776294	SNVXPZBOLGYYQU-INVWSIMISA-N	814.929	3.330	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@H](C)CC)NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O	2356784425	OOLQVJLHQAJVTB-MKOQGSRFSA-N	795.001	3.231	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2CCCC3(CCCC3)CC[C@](O)(CC(=O)O)CN[C@]3(C)C[C@H](Cc4cccc(c4)C2)N[C@@H](N)C3)[C@@H](N2CC=NC2)C[C@H]1O	2356812989	CBVKWSODVDTSBY-RIRLNREMSA-N	711.005	3.078	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(N)=O)ccc1O2	768101	UUFPADLXWOPZKT-UKILVPOCSA-N	521.614	3.077	0	1	KGAF	
COc1ccc(N2C(=O)c3ccc(C(=O)NC[C@@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1	26272286	URHATDOBWHTBOV-XMMPIXPASA-N	572.662	3.196	0	1	KGAF	
CCO/C(O)=C1\C(COCc2cc(=O)n(CCO)c(N)n2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl	26400613	MGIJCDMLIFNXEU-LWGCSBEDSA-N	567.426	3.133	0	1	KGAF	
Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)Nc2ccc(C(=O)O)cc2)c1	28756809	GHWYBKPVWOOAPL-DEOSSOPVSA-N	603.582	3.070	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)CCNC2=O)cc1	29488189	GSEOUHKVJXZNML-FLRZORRUSA-N	605.732	3.408	0	1	KGAF	
C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1	34717960	BXSDRFZOPSIGSI-RWIFEVTBSA-N	722.761	3.313	0	1	KGAF	
CC(C)[C@H]1C(=O)N2CCC[C@@]2(O)[C@H]2O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)CN12	43815535	SXABZWSEWJTRJP-ANRKIIFXSA-N	626.596	3.276	0	1	KGAF	
CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCOCC2)c(F)c(N2CCCCS2(=O)=O)c1	49605314	XDMHWODWPLTACS-AHKZPQOWSA-N	576.735	3.047	0	1	KGAF	
O=C(CCc1ccc(F)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccccc1	49832179	PKGUIKGYZDGLEN-ACHIHNKUSA-N	640.712	3.057	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)CC3(CCCC3)N(Cc3ccc(F)cc3)C1=O)N2	53119636	QNXWRSAPXMDOGL-UHFFFAOYSA-N	548.618	3.267	0	1	KGAF	
OCCNc1nc(N2CC3C[C@H]4CC2C[C@@H](C3)C4)c2nc(NCCO)nc(N3CC4C[C@H]5CC3C[C@@H](C4)C5)c2n1	58509748	OVGSNNACDGAGFD-SUJIRDHKSA-N	548.736	3.258	0	1	KGAF	
COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2OC)ccc1O	72173476	WXNJNHFYIWEHIL-AZGAKELHSA-N	526.494	3.076	0	1	KGAF	in-vitro
C[C@H](O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCCO4)nc3c(N)ncnc32)CC1	95555260	VJSOUGMQBHUKBW-ZDUSSCGKSA-N	563.478	3.103	0	1	KGAF	
C[S@](=O)Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCC2)c2ccccc12	95593320	UBFBCNIBTXDRJO-KXQOOQHDSA-N	539.654	3.283	0	1	KGAF	
Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95702658	FRVQXXAIBKGOFS-MZLICYQSSA-N	503.665	3.480	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95754221	ICGJMNFIRUJJTH-OSWQYVSFSA-N	625.766	3.158	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95833462	WEVSNBNXLYPENB-DNVFCKCGSA-N	593.749	3.090	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95834203	TURDGVSNTPNANO-ANSQWYIGSA-N	575.622	3.447	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O	95860332	PQISFPUWRZWONM-BUEREQSYSA-N	587.720	3.028	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CCOCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	95861490	ZEKILAREJWKWNV-YGKZAACZSA-N	557.648	3.041	0	1	KGAF	
CC(=O)N(CCC/N=c1/c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2	101394501	RFCAXCSXCHJQAP-SNQKRLHOSA-N	509.658	3.409	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1	104332669	HRHPFXATDULSAX-CLJLJLNGSA-N	538.714	3.390	0	1	KGAF	
Oc1ccc([C@]23Oc4cc(O)cc(O)c4[C@@H](c4c(cc(O)c5c4O[C@H](c4cc(O)cc(O)c4)[C@H](O)C5)O2)[C@H]3O)cc1	104381188	FCJSPNBYCRWDHZ-HNDQUADJSA-N	560.511	3.088	0	1	KGAF	in-man
COC(=O)COc1ccc2c(NC(=O)N3[C@H](C(=O)NCc4cccc(Cl)c4F)C[C@H]4C[C@H]43)cn(C(N)=O)c2c1	148026599	CTTFFMZBAYICFM-MMACOIQUSA-N	557.966	3.224	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC	150562767	QXIDYPVHAGHZKK-YHZABQRXSA-N	901.071	3.393	0	1	KGAF	
COc1ccccc1C[C@H](C)N(C)C(=O)COCCOCC(=O)N(C)[C@H](C)Cc1ccccc1OC	169335647	MWTICBZRTFNCQB-SZPZYZBQSA-N	500.636	3.216	0	1	KGAF	
COC(=O)CNC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169355615	ILLIGKXYRFVGHQ-DNCPDDFDSA-N	926.969	3.072	0	1	KGAF	
CC(C)Oc1ccc(Nc2nc(=O)n(CCN3CCOCC3)c(=O)n2Cc2ccc(Cl)cc2)cc1F	200518029	TVASFVKDNGFONS-UHFFFAOYSA-N	517.989	3.109	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1	207663716	NVKDUOBSCHJBEF-NTKDMRAZSA-N	560.649	3.288	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cncc(Cl)c4[nH]3)cccc12	586936247	OSHLEDRLBJKHDO-QGZVFWFLSA-N	515.043	3.113	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205278	OUZMUUZXYUWOMB-JCIOZEIESA-N	550.591	3.119	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cncnc2[nH]1)OCc1ccccc1	587226268	WGMPLULRWNOSKO-FTJBHMTQSA-N	577.645	3.234	0	1	KGAF	
CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C	587239603	LXBHWWQBDJWXQV-OYRDERLMSA-N	520.652	3.139	0	1	KGAF	
COc1c(Cl)cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Br	587281486	BNQYIPUFXUSZRB-KXHRSCFISA-N	665.873	3.062	0	1	KGAF	
Nc1ccc([C@@]2(c3cc4ccccc4o3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587299872	YZSZRHNWBHPRIS-VPBDRAKDSA-N	653.640	3.168	0	1	KGAF	
CC(C)[C@H]1C[C@@]2(CCN1C(=O)OCc1ccccc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587301858	RTNSHGNWSOTQBL-UIAMRRMISA-N	691.730	3.092	0	1	KGAF	
C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)O/C=C/[C@@](C)(O)[C@@]2(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O5)[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@]12C	587309235	PSGUPFRWKMVQTF-SIHXOMJTSA-N	911.954	3.168	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4cccs4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587316410	FHOUVPSQBKFWMU-IBSHGFSNSA-N	610.662	3.427	0	1	KGAF	
CCCC[C@@]1([C@H]2CCOC(C)(C)C2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317446	VLXTWBCHDDTOCZ-KEWLLRISSA-N	614.688	3.030	0	1	KGAF	
COc1ccc(Nc2nc(Cl)c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1	587320295	ZMDAGMKJMRHPGX-JVJCYBOXSA-N	685.107	3.499	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@@H]4CO[P@@](=O)(O)O[C@H]43)n2NCc2ccccc2Br)cc1	587939450	DPBAWZRKLYIQQS-BKNUECFISA-N	771.522	3.412	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O	1772643711	YAIAWMFLZPVXBW-IOVFRGHVSA-N	518.702	3.341	0	1	KGAF	
CNCC[C@H](CC=Cc1ccccc1)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@@H](O)[C@H]1O	2356290811	CAPYUBDQSPUWSR-SVJAXCISSA-N	674.747	3.116	0	1	KGAF	
CC(=O)OC1=C(C)[C@@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)[C@H]4[C@@H](OC[C@@]4(OC(C)=O)[C@@H](O)C[C@H]3OC(C)=O)[C@]2(C(C)(C)OC(=O)c2ccccc2)C1	2356347705	LLUHHCONWAYDHL-HGJDAVQKSA-N	714.761	3.362	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O	2356540728	IQWOZPMCQYCQOS-UKIKIWPPSA-N	661.844	3.379	0	1	KGAF	
CC=C(CO)C(=O)O[C@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2cc[nH]c(=N)c2C2=CCC4=C2[C@H](Cc2c[nH]c(=N)cc2C4)[C@@]1(C)O3	2356607076	PCOXUNZQURKHJN-IYMWBIGKSA-N	676.726	3.253	0	1	KGAF	
C[C@H](CCC(=O)N[C@H](CCCCN)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356839474	LUWMRRZFTCISAM-KTXFMKTISA-N	536.754	3.063	0	1	KGAF	
CCOC(=O)C1=CC(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)CCCCO)O3)O1	2356852632	QRQCMMAXQXPBJM-XIPYXQCNSA-N	601.696	3.456	0	1	KGAF	
CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	14942866	NYGTUPVXRQEYFU-GSYGMJNASA-N	609.855	3.007	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cc(F)cc1F	27186433	SSQDLKGUIOHYTP-LVXARBLLSA-N	560.525	3.384	0	1	KGAF	
CC1CCC(C2(C(=O)NC(C)(C)C)CCN(C(=O)[C@H](Cc3ccc(F)cc3)NC(=O)[C@H]3CN(C)CCN3)CC2)CC1	28949904	OHUUAUIQJKMPAV-RICNADKYSA-N	571.782	3.106	0	1	KGAF	
CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C)C(N)=O	28951327	YQTOFIGPJMWJKX-JHVJFLLYSA-N	513.582	3.355	0	1	KGAF	
CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O[C@H](C)OC(=O)OC2=CCCCC2)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C	29483043	PKYLJVUIWTYPFT-GVACREHWSA-N	654.735	3.329	0	1	KGAF	
O=C(CO)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)CC2)CC1	49776989	BRTKCYNEVIOQIJ-UHFFFAOYSA-N	595.744	3.395	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1	49784483	XELUCKUTDASFKL-JNJNBQHFSA-N	705.963	3.376	0	1	KGAF	
CO[C@@H]1CO[C@@H](OCC[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](O)[C@H]1O	49823037	BXXPBXYXAWAFBG-MHSAZNSGSA-N	626.872	3.107	0	1	KGAF	
CC[C@@H](COC)Nc1nc(NCCCCNC(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12	82118606	DOGNHVBWYQZXIN-KRWDZBQOSA-N	522.610	3.377	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C	95544912	ZQWRFFMVBRYQTK-VZMWOUFFSA-N	748.008	3.241	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccn(-c2cc(Cl)cc(Cl)c2)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95581388	QIHQRPPMOXHDOS-SXNPCDIMSA-N	784.790	3.420	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1	95824753	SNIGNKPVDZVDAT-DUELTEGESA-N	645.800	3.274	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(N2C(=O)C[C@H](Cc3ccccc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1	100870683	BHUDKNGNZZAIQI-URORMMCBSA-N	553.615	3.112	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CN(C(=O)OCC(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103261831	OFMVHBBUOMKBMH-VCGNZILWSA-N	568.637	3.252	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(=O)CCC(=O)NCCCc4ccc(O)c(C5=N[C@H]([C@H]6SC[C@@H](C(=O)O)N6C)CS5)c4)CC3)cc21	150621245	CXWRVFODFZAXCO-LVLWWBEFSA-N	856.952	3.173	0	1	KGAF	
O=C1[C@@H]2CCC(=O)N2Cc2cc(Br)ccc2N1CCCCN1CCN(c2ccccn2)CC1	208982289	ILODEXCSCXBFJE-QFIPXVFZSA-N	512.452	3.284	0	1	KGAF	
COc1cc(C)cc2cc(-c3c(CNCC(C)(C)O)c(CN4CCN(C(C)=O)CC4)n4ncnc(N)c34)sc12	218043628	LLBFRCVAASUZPB-UHFFFAOYSA-N	551.717	3.035	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C	253681792	CSWRAOHDICNMPU-QIGHUWCUSA-N	555.741	3.365	0	1	KGAF	
C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	299811023	LTIGQXAZCWNCKZ-FTBPSBKWSA-N	510.606	3.410	0	1	KGAF	
CC(C)C[C@@H](/C=C/CC(=O)NC1CC(C)(C)N([O])C(C)(C)C1)NC(=O)OCC[S@](=O)CC1(C)COC1	299836382	ZNSBDNHRPBBGEX-JTPWVPTRSA-N	528.736	3.342	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(F)cc2)(c2cccs2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587296006	YLQGCASDBPFDOP-XCWZXWKFSA-N	622.623	3.040	0	1	KGAF	
CSc1ccccc1[C@@]1([C@@H]2CCC[C@H]2C(=O)O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315864	TWVNBTPVVXFVNH-UNEMLIHWSA-N	680.728	3.014	0	1	KGAF	
C[C@H](c1nc2ccccc2s1)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587322682	WPNXRGVJOYQHJB-CNMCNTSVSA-N	621.664	3.068	0	1	KGAF	
COc1ccc([C@H]2C(=O)Oc3cc(OC)ccc3[C@]23c2cc(O)ccc2C[C@@H](C(N)=O)N3C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1	961952075	PMJJPLVODQIIKF-GPRRZDIPSA-N	649.700	3.342	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc(N5C(=O)[C@H]6[C@H](C5=O)[C@H]5CC[C@H]6O5)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	1772632449	NBLMKIAZVDMSOD-PQQLRLCQSA-N	668.655	3.211	0	1	KGAF	
CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(CN4CCN[C@@H](C(F)(F)F)C4)cnc32)C1	1772647853	XRUCFBFUMPJGAQ-HSZRJFAPSA-N	605.061	3.184	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)C(=CNC1CCC1)C(=O)N2	1857624348	NWJZGVZGXDUNFN-ZLJSHSKUSA-N	668.813	3.228	0	1	KGAF	
CC=C(C)[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)OC(=O)C(C)=CC[C@@H](O)[C@@H]1C	2356379859	JUJXAYASADIXIM-GLBQCAHASA-N	826.045	3.238	0	1	KGAF	
C[C@@H]1[C@@H]([C@@H](C)[C@@H]2CC[C@@H](C)CN2C)CC[C@@H]2[C@H]1C[C@@H]1[C@H]2CC(=O)[C@H]2C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]21C	2356487079	OAWUSFAEJKJJFY-LVFKFFAZSA-N	591.830	3.232	0	1	KGAF	
CC1=C2C3=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C	2356560122	OFWIRPXDLBDEFC-PINIEPBWSA-N	632.835	3.383	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC1=O	2356562033	NSZUJVVKWIRXHM-VZDPYESVSA-N	850.074	3.036	0	1	KGAF	
C[C@H]1O[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[C@H](O)[C@@H]1O	2356565067	NQOMDNMTNVQXRR-XVNKNAPKSA-N	504.664	3.485	0	1	KGAF	
CCCC[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@H](C)CC	2356712466	DBRQOXPBANMULX-USFCZEGSSA-N	548.633	3.480	0	1	KGAF	
O=C(O)[C@@H]1[C@@H](CC2(c3ccccc3)CCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1	2356776662	IRHNNVLGFBCHAC-NFHKAHRLSA-N	741.794	3.089	0	1	KGAF	
CO[C@@H]1[C@H](CO)O[C@H](O[C@@H]2CC3=C4[C@H](O)[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C=C[C@H](C)C(C)C)[C@@H](NC(C)=O)[C@H]1O	2356807121	WDYVSHTYOLMIMV-ILOZBGNRSA-N	663.893	3.089	0	1	KGAF	
CC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1	13657183	ZYURABQSDLLABB-SFHVURJKSA-N	521.659	3.417	0	3	KGAF	
CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1	72139575	HKIPVMNNIRQFKE-HHHXNRCGSA-N	585.702	3.436	0	3	KGAF	
Cc1cccc2c1NC(=O)[C@@H](CSCc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O	786624	COHPCVUKHMEPMM-RSXGOPAZSA-N	538.714	3.164	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@H]2CC(C)C)cc1	787167	PMOBZLNSUXPDHU-ILBGXUMGSA-N	543.064	3.347	0	1	KGAF	
COC(=O)C[C@H](CCSC)NC(=O)C[C@H](CCSC)NC(=O)C[C@H](CCSC)NC(=O)OC(C)(C)C	6041186	VCPBVKHVLJCGIW-FHWLQOOXSA-N	567.840	3.452	0	1	KGAF	
COCCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(Br)cc1Br	13794945	RXOLIHRNNSQJCZ-UHFFFAOYSA-N	500.195	3.143	0	1	KGAF	
CC(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@H]1[P@](=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)O	14976294	WGESVKBYQDDGKV-UEVCKROQSA-N	519.535	3.355	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)OC	27087223	YDVUFIDLGRBLSG-WLNPFYQQSA-N	634.762	3.116	0	1	KGAF	
Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCNc2nc3ccccc3[n+]([O-])n2)c2ccccc21	40892033	MDYSVIONVKIWLD-QFIPXVFZSA-N	533.633	3.199	0	1	KGAF	
CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CN(CC)CC	49694786	UIAACWOVDAQNKS-IYYUCAQOSA-N	547.744	3.226	0	1	KGAF	
CC(C)C[C@H](N[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@H](O)N[C@H](C)C(=O)O	58525468	IBIVKJSACNCNGT-MSYGRNIXSA-N	521.551	3.052	0	1	KGAF	
COc1ccc(CNC(=O)[C@@H]2CN(c3ccc(Cl)nn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1	71319344	HCWZBSIWWSGFFI-FQEVSTJZSA-N	585.992	3.233	0	1	KGAF	
COc1ccc(CNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c(OC)c1	82197656	IEYQEZHPHJXFKP-ILBGXUMGSA-N	504.587	3.043	0	1	KGAF	
O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	84709528	PBOUVYGTCAXBDO-MUUNZHRXSA-N	574.726	3.470	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1	95569969	HDWGWTYDTDHGLT-XMERXJNXSA-N	546.686	3.016	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)CC1CCCCC1	95819387	AZOGVJPARJJFPC-NDIVSWGXSA-N	558.764	3.009	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95845838	YJZQJXHMOOPQPU-IZJXBPLLSA-N	604.129	3.175	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CCOCC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95856134	ZEKILAREJWKWNV-SEPYTNNBSA-N	557.648	3.041	0	1	KGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1	95885658	YFVNJWJCKWNIAW-WXIAYYLYSA-N	515.610	3.205	0	1	KGAF	
CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC	104337355	MWPJKLPUJBHEAH-WIOYSNFSSA-N	578.776	3.253	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)NCCCN2CCN(C)CC2)cs1	104951267	DYERMEKQESPLSU-RUZDIDTESA-N	565.740	3.278	0	1	KGAF	
CC(C)[C@@H](CS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)N(O)C(N)=O	114404531	VKESMHHXVWGWQQ-XMMPIXPASA-N	563.636	3.088	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)N1CCNCC1	137839439	AHAJHWAHRBXVFH-UHFFFAOYSA-N	558.412	3.393	0	1	KGAF	
NC[C@H]1C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1	148222641	LSKVYLUDIRJGIU-YJYMSZOUSA-N	504.469	3.287	0	1	KGAF	
CC(C)[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@@H](C)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O	150351106	JXOFEBNJOOEXJY-UAZNNTFZSA-N	879.109	3.096	0	1	KGAF	
COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3[C@H](OC(C)=O)[C@@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)OCC(C)C)OC[C@H]3O)OC[C@@H](O)[C@@H]2O)cc1	169358857	WKOGMILDOXUDDE-OWXZUJCJSA-N	875.018	3.218	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C	169713293	DLVFMDJVJLFXDL-IEMHTFILSA-N	860.107	3.178	0	1	KGAF	
C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC[C@@H]5C[C@H](O)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2	255222797	KKQQPVXVNRLUKV-QGINBHEBSA-N	564.760	3.228	0	1	KGAF	
CC(C)CCC[C@@H](C)[C@H]1[C@@H](OS(=O)(=O)O)[C@H](O)[C@@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	255262899	RPBKOEWTHXHPHQ-VAJWFZKDSA-N	532.740	3.323	0	1	KGAF	
COC(=O)[C@@]12CC[C@]3(CO)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)OC)[C@@H]5CC[C@]43C)[C@@H]1CC(C)(C)C[C@H]2O	255288044	ZXXFQNXMLBUIHM-IJRBVHTMSA-N	562.744	3.389	0	1	KGAF	
COc1ccc2cc(-c3cccc(-c4ncnc5c4ncn5[C@@H]4O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]4O)c3)ccc2c1	299824699	HHJQAMYPGXZTHK-VBCUVWSKSA-N	564.491	3.051	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(C(F)(F)F)ncc4[nH]3)cccc12	586938886	ZEJQVQLBCDUKKU-HNNXBMFYSA-N	506.510	3.091	0	1	KGAF	
C[C@@]1(c2ccccc2-c2ccc(C(=O)O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315687	GVZXOLWECAXIJQ-JLJSDRHTSA-N	656.640	3.177	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587424443	OLNVBIAIWOZBSU-SOROKPRHSA-N	812.889	3.119	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC	587518003	YORTYIFJHAZOKX-HHHXNRCGSA-N	505.527	3.300	0	1	KGAF	
Nc1ncc(-c2cc(N3CC(N4CCC(F)(F)CC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F	653668860	ANVLDHMSSIZJDR-UHFFFAOYSA-N	517.478	3.487	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1ccccn1)c1cc(F)ccc1F	961783039	LXFBSVPNYAICKF-ALKXEMMNSA-N	570.596	3.343	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1cccc(Oc2cncc(C)n2)c1	962047271	UAQCNQFAJALPKW-TWLDFKIOSA-N	565.630	3.358	0	1	KGAF	
CC(C)NC(=O)OC1CCN(c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H]5OC[C@H]6O)nc4cc3Cl)cc2)CC1	1772637080	VHWHYFCENXKFDN-HTDNTCHWSA-N	558.035	3.288	0	1	KGAF	
O=C(NCCOc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1)c1ccc(Cl)s1	1857745063	DUJVEFUFSFGLMD-UHFFFAOYSA-N	509.375	3.156	0	1	KGAF	
CCOc1cc(N2[C@H]3COC[C@H]2CN(C(=O)[C@H]2C[C@H](O)CN2c2ccc(Cl)cc2)C3)ccc1Cl	1911572751	LZSPYTNDRPEZBK-CUDBPUKSSA-N	506.430	3.448	0	1	KGAF	
CNC(=N)NCOc1cc(C(=O)O)c(N[C@@H](C)CCC(C)C)cc1O[C@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	2356413406	BHSVDQVFIJKLMO-BPBZPTBZSA-N	784.860	3.081	0	1	KGAF	
C[C@H]1[C@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]3(C)CC[C@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1CO	2356563046	OKAOWZWQYKSWPC-JDIJVRESSA-N	634.851	3.320	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]34C)C2(C)C)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	2356632506	LZWQMJKDWBMYDJ-XVONMRIVSA-N	809.003	3.063	0	1	KGAF	
CCN[C@H](CCC1=C[C](N)NC=C1)COc1cc([C@@H]2C[C@@H](O)C[C@@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O	2356826631	LHXIANSDLCPDDY-RAKSCHNQSA-N	598.717	3.277	0	1	KGAF	
O=C(O)[C@@H]1[C@H](C[C@]23CCCC[C@@H]2CNc2ccccc23)c2cc(O)c3c(c2N1C(=O)C=Cc1ccc(O)c(CC2=NCN=C2)c1)CC[C@]1(O3)O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356827060	HMYMCRGXWRHBGO-LTJIUXKRSA-N	808.885	3.159	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CSCc1ccccc1)C(=O)N2	755924	QTXBBYJXKOVRHB-AHKZPQOWSA-N	552.741	3.473	0	1	KGAF	
CCC(=O)[C@]12O[C@@]3([C@@H]4C(=O)OCC[C@H]41)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@@H](c1ccccc1)N3C2=O	17611550	ZJKRSKDXJUJFDW-IQRBTWJTSA-N	530.577	3.114	0	1	KGAF	
COC(=O)[C@@H](C(=O)N1CCN(C(=O)NCCC(c2ccccc2)c2ccccc2)CC1)c1ccc(NC(=N)N)cc1	26390026	KPMHCXVNLMHBSS-HHHXNRCGSA-N	556.667	3.325	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CC3(C(F)(F)F)CCC3)c1=O)N2	29046706	GCQQWRLERCSKEX-UHFFFAOYSA-N	603.626	3.343	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O	49720222	CERUVRSAHAFOLZ-IQVVVBTISA-N	634.807	3.366	0	1	KGAF	
C[C@H](N[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1)C(=O)OC1CCC1	49784030	KASPLZVOWOFVTP-ZZZTVYJWSA-N	532.469	3.437	0	1	KGAF	
CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OC(=O)OCC)[C@@H](O)[C@H]3O)c2n1	84654706	CAUJZASIXYTCNO-FNOIDJSQSA-N	550.588	3.178	0	1	KGAF	
COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95567941	LFEIONKODBOYFX-KJXAQDMKSA-N	514.554	3.003	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1cccc2ccccc12	95818657	SUQKGVARFDJMIR-RLSLOFABSA-N	509.607	3.087	0	1	KGAF	
COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1OC	104249264	OZEAJPGSOGXNDS-LADGPHEKSA-N	531.053	3.211	0	1	KGAF	
COc1cccc(-c2csc3nc(C(=O)NCc4cccc(OCCOc5nc[nH]n5)c4)[nH]c(=O)c23)c1	114402243	UIAVJVYRIHXLAO-UHFFFAOYSA-N	518.555	3.166	0	1	KGAF	
O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](O)Cc3ccccc3)s2)s1)[C@@H](O)Cc1ccccc1	169697764	ZKZYTFIPAKLAES-PMACEKPBSA-N	552.682	3.039	0	1	KGAF	
CC(C)CN(c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1)S(=O)(=O)N(C)Cc1ccc(F)cc1	169710355	YYNUMDYGAKBGGV-UHFFFAOYSA-N	527.684	3.468	0	1	KGAF	
CC[C@H](NCCO)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O	208317477	QQUFUPCYPJPULX-VXKWHMMOSA-N	556.457	3.382	0	1	KGAF	
O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1	473132703	UQKLTKAHTNLXPA-JOCHJYFZSA-N	501.566	3.479	0	1	KGAF	
CC1=C(c2ccc3nc(-c4cc(S(=O)(=O)NC5CC5)ccc4Br)[nH]c3c2)NNC(=O)C1	586951677	UMEXIBIIPJAIIC-UHFFFAOYSA-N	502.394	3.189	0	1	KGAF	
COc1ccc(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1S(=O)(=O)N1CCOCC1	586956999	OFXUYVWZILZQGT-UHFFFAOYSA-N	629.678	3.106	0	1	KGAF	
C[C@]1(Cc2cc(Cl)cc(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283915	DBOVNDZGXOIUMS-VYXARDAWSA-N	619.450	3.204	0	1	KGAF	
Cc1cc(C)c(-n2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c(C)c1	587300168	XNXBYPPAJTVLBI-QBZAKTHRSA-N	629.662	3.353	0	1	KGAF	
C[C@@]1(C[C@@H](c2ccccc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320109	NVZKUQQUXLEKFM-ZNIRUGFASA-N	724.715	3.247	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)c1cc(-c2ccccc2)cs1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1	653788054	VUAXGVRRINFSGE-MZSJJGOWSA-N	726.904	3.312	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(C)[C@@H]1C[C@H]2C=C[C@H]1CC2	961946090	BECKOLHJJCJJSA-GTAMHNFOSA-N	501.627	3.196	0	1	KGAF	
CCCc1ccc([C@@]2(CC3OCCO3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1	961947726	FDANMEOWGWBRQX-RRURFNPQSA-N	585.701	3.337	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12C=C(C)OC(=O)/C2=C/NNc1ccc(Cl)cc1	962045076	OCNPSWOZRGAGRQ-STOVCORESA-N	630.101	3.188	0	1	KGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@@]1(C)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C	963071998	NCFBCEOIGXYKMW-VPYPWEPUSA-N	574.700	3.287	0	1	KGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H]3CCN(S(C)(=O)=O)C3)[nH]c3ccc(Cl)cc23)c1	1857547575	IVLLHKXPLMDWGL-INIZCTEOSA-N	510.037	3.035	0	1	KGAF	
COc1ncccc1C(=O)Nc1cnc(C(=O)N(C)C)nc1N1CCC(Oc2ccc(F)cc2F)CC1	1857548037	LAJVZYBTMHGRQB-UHFFFAOYSA-N	512.517	3.160	0	1	KGAF	
C[C@@H]1C[C@]2(C(C)(C)O)CO[C@]3(O2)[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	2356377886	ONGQZGJDTPJPGP-XXDOFREQSA-N	620.824	3.123	0	1	KGAF	
COC(=O)[C@](O)(C[C@H](C)CCCC(C)=CCCC(C)=CCCC1=CCN(CC(=O)O)C1=O)[C@@](C)(O)C(=O)OC	2356466665	PBGOFPAIXNMCGP-MXUAVAHLSA-N	551.677	3.317	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@]14O[C@](CC)(OC)O[C@@H]4[C@@]14O[C@@]5(C)O[C@]1(CC(=O)OC)[C@](C)([C@H](OC(C)=O)c1ccoc1)C[C@H](O)[C@]4(O5)[C@@]3(C)[C@@H]2CC(=O)OC	2356482843	UHYLXNDBODUIRM-LURQYNOMSA-N	818.866	3.281	0	1	KGAF	
CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H](O)[C@H]2C[C@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@H]2C(=O)O[C@H](C(C)=C[C@@H]2CC[C@H](O)[C@H](O)C2)[C@H](C)[C@@H](O)CC1=O	2356497378	LSYLBCMNBQURNP-CJENSHGTSA-N	763.966	3.165	0	1	KGAF	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)NCC=C(C)C)NC(=O)CCCc1ccc(O)cc1	2356573378	LJZRCNQLPJLGAY-MDOFDWFASA-N	772.944	3.145	0	1	KGAF	
CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34CO[C@](C)(C(=O)[C@@]2(O)C[C@H]1C)[C@H]3[C@H]1[C@@H](C[C@H]4OC(C)=O)C1(C)C	2356867517	WSLFSVKKVVFSHV-RFBGDMIKSA-N	554.636	3.113	0	1	KGAF	
C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1	4416893	FZWAELUJCCSRLC-ICTDUYRTSA-N	502.611	3.491	0	1	KGAF	
CCN(CC)CCNC(=O)c1cc(I)c(NS(=O)(=O)c2ccc(C)cc2)cc1OC	28702537	YDYHXSBVPGUQKO-UHFFFAOYSA-N	545.443	3.481	0	1	KGAF	
C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	34717968	AVMAMTQTPKEFMV-FMDQHECTSA-N	590.827	3.370	0	1	KGAF	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)ccc3OCC)nc12	44406488	KVFGAZCMZWKTSP-UHFFFAOYSA-N	554.648	3.325	0	1	KGAF	
C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(S(C)(=O)=O)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1	66078486	BWHNAQMOABQLDB-BVZFJXPGSA-N	605.154	3.447	0	1	KGAF	
Cc1cccc(C)c1S(=O)(=O)N1CCC[C@@H]1[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1	71329551	QLEXQCDQNMSBQO-UAABGXCFSA-N	554.761	3.060	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	82199333	IJNCVEGCIKLSIG-GOTSBHOMSA-N	527.618	3.033	0	1	KGAF	
CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cc(F)cc(F)c1)CC3	82201511	NLKRLAMNZIKPJO-IBGZPJMESA-N	527.572	3.010	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H]4CC5(CCCC5)C[C@H]5COC[C@@H](CCO)[C@H]45)[C@H](O)[C@H]3O)c2c1O	85511309	MKXOJXVIPMXGHO-UVEWZVGCSA-N	686.795	3.315	0	1	KGAF	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](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]21)C3(C)C	95545521	SFEMPLKMQDVJNF-XHUDYGNNSA-N	801.883	3.308	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95824454	ZMMDKPDQHKDHMZ-LRZFZUCMSA-N	649.763	3.105	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95847826	OXRZZFWFBJBVHG-JWUQWVJQSA-N	609.745	3.346	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@@H]21	95888353	DPTUGZGKCKYDIY-PMWMKWCKSA-N	539.604	3.278	0	1	KGAF	
CN(C)CCCN(Cc1ccccc1)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1	103301337	CYZISMAWRZSUFB-UHFFFAOYSA-N	522.671	3.426	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC	104516813	LRFOPAZPRIGFLS-LBXJQTDYSA-N	579.694	3.082	0	1	KGAF	
O=C(N[C@@H](COCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(-c2ccc(Cl)cc2)n1	104967979	HCNHCDVWRNWHKD-DEOSSOPVSA-N	573.115	3.244	0	1	KGAF	
Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCOCCCCCC(=O)NO	144237257	ZJLHLNDVMNYNIX-UHFFFAOYSA-N	539.412	3.133	0	1	KGAF	
COCCN[C@H]1C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3ccccc32)C1	148184420	KQVUPYMTVWHLJS-CYFREDJKSA-N	529.012	3.158	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccnc(C(F)(F)F)c2F)c2ccccc21	148319389	QUNYUZBYMKNWMM-WBMJQRKESA-N	510.423	3.382	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc(C)c(CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1O	150342149	BOYVBTQTUISOKQ-DVEFSKDMSA-N	869.036	3.415	0	1	KGAF	in-vivo
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O	169295722	NZSLQDJARYZBJR-BURGEBMDSA-N	500.684	3.183	0	1	KGAF	
C[C@H](NP(=O)(COCCn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	169308406	SPVVZFKXIQCXMN-SFTDATJTSA-N	595.597	3.019	0	1	KGAF	
CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2O[C@H](C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169334747	XMTXQDIZYVDCJX-KSZOWJIZSA-N	509.569	3.095	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1	169692099	GPFVOPSFMYGAFL-NFDQIHTRSA-N	827.936	3.439	0	1	KGAF	
CO[C@H]1/C=C/C=C(/C)C(=O)Nc2cc(O)c(NC(=O)C(C)=O)c(c2O)/C=C(\C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O	169718252	PGMXVLZIICQVSQ-DIIOALATSA-N	615.680	3.311	0	1	KGAF	
Nc1n[nH]c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)ccc12	201531570	FPYZHLSIZHYDRL-PQCZLFTGSA-N	527.976	3.154	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C=C5[C@@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@H](C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O	255287726	ZSGIZQTTWRMUOQ-ZSFDVCMRSA-N	795.020	3.135	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c1	299881766	OPIRYKOVRALZTJ-DMTNHVFBSA-N	504.583	3.354	0	1	KGAF	
N#CCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	299883814	SAOIRRUZEMBOGY-VJGNERBWSA-N	532.641	3.436	0	1	KGAF	
COc1ccc(S(=O)(=O)Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1	586921022	VHNFTKVWZISEFQ-UHFFFAOYSA-N	567.649	3.144	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3c(Br)ccc(Br)c3[nH]2)[C@@H](C)O)cc1	586939758	WQFYMZJKPRDYBX-OTYXRUKQSA-N	519.215	3.497	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587287170	VYNZDSCBZTXMTB-ZRNVJYDMSA-N	741.190	3.348	0	1	KGAF	
CC(C)c1ccc2c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c[nH]c2c1	587310836	XXDXXPHNOKELIQ-PUJFXAHDSA-N	603.624	3.242	0	1	KGAF	
CCCCCC[C@@H]1CCC[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587311326	CJSYNBWLRVBDLW-YHCXMOCNSA-N	584.662	3.405	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@](C)(C[C@@H]1[C@@H](O)[C@H]3O[C@@H]4C=C(C)[C@@H](O)C[C@]4(COC(C)=O)[C@]1(C)[C@@]31CO1)CC2=O	587493239	UFDPZXNXPKGSOG-NPWPYMIMSA-N	556.652	3.253	0	1	KGAF	
COC(=O)[C@H](NC(=O)COCCOCCOCCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C	1772648723	MVGCPIGVTXRNLD-UUWRZZSWSA-N	740.851	3.469	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@@H]1OC[C@]23[C@H]4C(=O)C[C@]5(C)[C@H](c6ccoc6)CC(=O)[C@H]5[C@]4(C)[C@H](O)C[C@H]2[C@@]1(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3O	2356532056	PYOXOZWYWKTZHH-WCYRPORRSA-N	658.741	3.111	0	1	KGAF	
CO[C@@H]1[C@H](O[C@@H]2C[C@H]3CC(=O)[C@@]4(O)O[C@@H](C[C@@H]4C)C(C)(C)[C@H](C=CC=CC=CC(C)C)OC(=O)C[C@@H](O3)[C@@H]2C)OC[C@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC	2356605395	FLFDPQVUVKEGKK-UCXUTDQXSA-N	810.975	3.157	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H](COC(=O)CCC(=O)[C@H](O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]3O2)[C@@H]1OC(=O)C=Cc1ccccc1	2356617801	RTVXDHYKIASJTP-ZCLQEIGCSA-N	818.910	3.401	0	1	KGAF	
Cc1cc2c(c(O)c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1C)O3)C(=O)C[C@](C)([C@H]1OC(=O)C[C@@H]1O)O2	2356648387	YSURVZRGQKOUAG-CZYGXWQMSA-N	566.559	3.149	0	1	KGAF	
CC=C1CN2[C@H]3C[C@@]45c6ccccc6N[C@@]4(O3)[C@H]2C[C@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC	2356671096	NPAPHJSGCRCHBM-RWSQKMOXSA-N	532.593	3.490	0	1	KGAF	
O=C(O)[C@@H]1[C@H](C[C@]23CCCC[C@@H]2CNc2ccccc23)c2cc(O)c3c(c2N1C(=O)C=Cc1ccc(O)c(CC2=NCN=C2)c1)CC[C@]1(O3)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356827058	HMYMCRGXWRHBGO-KGIBIBAASA-N	808.885	3.159	0	1	KGAF	
CC(C)CCC[C@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)C3=CC[C@]21C	2356850867	QBGPQXFJYCTUNH-FYESRMKCSA-N	674.850	3.074	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O	786637	FVAAPBFICNAUPP-IZZNHLLZSA-N	520.674	3.254	0	1	KGAF	
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)NC(C)(C)C)C2)cc(OC)c1OC	3914867	SOMBNBNRGKHTPF-FQEVSTJZSA-N	603.669	3.230	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCO)cc1)C(=O)NCc1ccccc1	14943362	BUHUTJVMYVJZPG-ZGIBFIJWSA-N	563.695	3.329	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ccccn3)c2)C(=O)O)c(C)c1	27657244	BDSVWPXYUWYWIQ-QHCPKHFHSA-N	564.668	3.020	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@]3(CCCO3)CCO2)cc1	28100644	IHUFLBPRZYZSHR-TYKILGCBSA-N	574.740	3.159	0	1	KGAF	
COc1cccc(-n2c(=O)n(CC[C@H](N)c3ccccc3Cl)c(=O)n(Cc3c(F)cccc3F)c2=O)c1	28112925	XQZJMVTZEMKIHB-QHCPKHFHSA-N	528.943	3.240	0	1	KGAF	
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1c(F)cccc1C(F)(F)F	28767099	CNVXMRRXQUIHJZ-UHFFFAOYSA-N	535.832	3.208	0	1	KGAF	
CC[C@H](C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O	29047295	BSBHCJLHJHKTAI-ZDUSSCGKSA-N	551.672	3.046	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2	38998652	MNGUVHPNHVMEDL-MFMCTBQISA-N	590.746	3.484	0	1	KGAF	in-vitro
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C([C@H]1C(=O)[C@@H]3CCCCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2	42875180	JFSHEWWTWNTZAT-UNWVZKJWSA-N	576.672	3.277	0	1	KGAF	
CCCC[C@@H]1CN(S(=O)(=O)N(C)C)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2	42888200	KROHKDCCNSPEJN-XMMPIXPASA-N	548.798	3.489	0	1	KGAF	
CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O	49679111	OYYPQADPXQGLIL-UYDQTSAYSA-N	715.848	3.015	0	1	KGAF	
O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@@H](CCCCNC(=O)Nc1ccc(Cl)cc1)C(=O)O	69061768	OSWZLYIOQQVIIS-FQEVSTJZSA-N	513.982	3.461	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	82166229	ICQXOJDBELXGIV-ICTDUYRTSA-N	520.674	3.254	0	1	KGAF	
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](C=C(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]21)C3(C)C	95545723	CSUVDMCOJFTFHZ-XHUDYGNNSA-N	799.867	3.228	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(-c2cccc(Cl)c2)o1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95580801	XDKHOXUCFPWFSE-BHHRYGRISA-N	751.329	3.236	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	95600865	KGXPZLJPTXNFCX-MVYHEMRASA-N	569.659	3.258	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95692863	GAXPUQOVFGRPKG-RYUVBPIJSA-N	526.590	3.412	0	1	KGAF	
COc1cccc(CN2CC3(CCN(S(C)(=O)=O)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)c1	95796480	VAFFSZLLIFAKOL-XMMPIXPASA-N	513.660	3.038	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95845911	LCIZMKASZLKPBD-VHSZZVNMSA-N	601.747	3.337	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95852602	ZRYCJVWXCNEQKV-QZTZHPFYSA-N	500.640	3.229	0	1	KGAF	
O=C(Nc1ccc(C[C@H](/N=c2/c(N3CCCCC3)c(O)c2=O)C(=O)O)cc1)c1c(Cl)cncc1Cl	100012013	ZSLLAAOZAJPOMZ-DDODVECFSA-N	517.369	3.169	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1	104577160	HBORJXXFCJYCBD-GSDHBNRESA-N	570.731	3.451	0	1	KGAF	
COc1ccc(OC)c(CC(=O)NCCCCNc2nc(NCCCN3CCOCC3)c3cc(OC)c(OC)cc3n2)c1	105116850	YYKNKWIFPJVSAN-UHFFFAOYSA-N	596.729	3.349	0	1	KGAF	
COc1cnc(-c2cc(CO)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12	116494702	SHMVVPSWWQOBQW-UHFFFAOYSA-N	508.538	3.284	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	165788363	FWXYYPZKNWCJPF-ZWXJPIIXSA-N	778.977	3.353	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1	169320617	PHGDNPOOFYBGFL-KBTJZILRSA-N	797.991	3.221	0	1	KGAF	
COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccc(C(F)F)cc4)CC3)nc2c(F)c1OC	210824407	IPUNOOUKKBKDQF-MRXNPFEDSA-N	504.513	3.045	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cnn3-c2ccc(C(=O)O)cc2C#N)c2ccccc2O[C@H]1C	220134597	UABHKXRZUPPGRI-VFUKXHBFSA-N	552.591	3.002	0	1	KGAF	
Cc1ccc2c(ccn2C[C@@H]2CC=C[C@H](c3ccc(O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1	253638316	KDEFIBQAYWZDCJ-QIJSHVLRSA-N	671.795	3.402	0	1	KGAF	
CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C	257550294	TZCNBGOTFQYFAL-HUTLPVJTSA-N	736.984	3.449	0	1	KGAF	endogenous,in-man
O=C(O)CCC(=O)N1CCN(c2ccc(Nc3ncc(Br)c(NC[C@H]4CCCO4)n3)cc2)CC1	299851575	GVIHZLYZHGIPNZ-GOSISDBHSA-N	533.427	3.087	0	1	KGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)nc1-2	587134638	SGYJCLUZNXPHGS-UHFFFAOYSA-N	583.531	3.382	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5nn(CC(=O)O)cc5I)nc4c3)cc2)CC1	587185282	JSXHBWRWVXYSFM-UHFFFAOYSA-N	613.460	3.158	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2cccc(F)c2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292620	ZJWWWEIMHOQDNK-NCKQOVMKSA-N	634.584	3.118	0	1	KGAF	
Cc1cc(C)c(-c2nc3ncccn3c2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587301390	GZDGIRXXFMYXNR-SMPWAMCRSA-N	681.698	3.272	0	1	KGAF	
CC(C)C[C@H](c1ccccc1)[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310769	LOFREZFBZZNMHM-LUYWTGSISA-N	592.641	3.094	0	1	KGAF	
Cn1nc(-c2ccccc2)c2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc21	587319713	NQJFKQQXTYYTRC-LTOZGPKYSA-N	658.685	3.252	0	1	KGAF	
CCC[C@H](C)[C@@]1(c2ncco2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	962041882	GLWLMBRHLWJYPN-PQTMRPCPSA-N	518.614	3.046	0	1	KGAF	
Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1[C@@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963206532	PJMCSIHBWMVFDO-TXPKVOOTSA-N	504.900	3.423	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]12CC(=O)C[C@@H](c1cccs1)[C@H]2n1cncn1	963685609	HNAITUCOWZAPDU-DFYHJCADSA-N	571.659	3.036	0	1	KGAF	
CN1CCN(c2cc3nc4n(c(=O)c3cc2F)CCC/C4=C\c2ccc(C(=O)NCCN3CCCC3)cc2)CC1	1772631891	HLBYYIWLODCTNC-LYBHJNIJSA-N	544.675	3.447	0	1	KGAF	
CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	2356286394	QTWMEJZKFJLTDZ-DNMDETFRSA-N	503.647	3.002	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)O[C@H](CCCCCCCCCCC(C)C)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1	2356326560	YHMLVTRWZBFDAT-BBANNHEPSA-N	563.736	3.186	0	1	KGAF	
CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@H](O)CC[C@@H]1CNC(=N)NCN2C[C@H]3C[C@@H](C2)CN(C3)CC12CCCC2	2356353116	IJPIZMCWYTXQRU-BKORYOKQSA-N	668.924	3.434	0	1	KGAF	
C[C@H](CC[C@](C)(O)C(C)(C)C)[C@H]1CC[C@]2(C(=O)O)C3=C(CC[C@@]12C)[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]2O)C(C)(C)[C@@H]1CC3	2356436234	FWFBFASIWFTQFR-WICALPLCSA-N	827.062	3.023	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H]2C=C3[C@@H]4CC(=O)O[C@H](C5=CC(=O)O[C@@H]5O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C	2356527271	AYQZTSSHVBADHQ-VFXPUAAUSA-N	584.662	3.365	0	1	KGAF	
CO[C@H]1C[C@@H](C)[C@@H]2[C@@H](C[C@@]3(C)[C@@H]4C[C@H](O)[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@]23C)O1	2356572284	VWRNZYJHXBUFDH-DGYGMEDQSA-N	564.760	3.228	0	1	KGAF	
CC(C)[C@@]1([C@H](C)O)CC[C@@H]([C@H]2CC[C@H]3C4=CC[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)C4=CC[C@]32C)C(=O)O1	2356586501	CEVOADNZIYQSMG-QLPWNFQOSA-N	618.808	3.399	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1OC[C@]23[C@H]4C(=O)C[C@]5(C)[C@H](c6ccoc6)C(=O)C[C@H]5[C@]4(C)[C@H](O)C[C@H]2[C@@]1(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3O	2356768424	PGTAYRVRANEPEM-ODFLTKMISA-N	658.741	3.111	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@H](O)C[C@@]65C)C3(C)C)[C@@H]2O)O[C@H](CO)[C@H](O)[C@H]1O	2356768622	PNPVMENEJDLJTJ-GBEVXHBGSA-N	807.031	3.375	0	1	KGAF	
CCCCCCN1CCN([C@@H]2CN(Cc3cn(Cc4ccc(C(F)(F)F)cc4)nn3)S(=O)(=O)C2)CC1	72104379	UTRMJYBJCOHCCB-HSZRJFAPSA-N	528.645	3.057	0	3	KGAF	
COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC[C@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1O	14944104	QYEKPILGAVXHQH-FQEVSTJZSA-N	621.620	3.273	0	1	KGAF	
CN(C)C(=O)CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1	27628976	YGFYHFGYZSRXGN-UHFFFAOYSA-N	567.138	3.164	0	1	KGAF	
C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3ccc(Cl)c(Cl)c3)O2)O[C@H]1n1cnc2c(N)ncnc21	28710200	CUECTOOFUJAKIT-ATZLKTJFSA-N	546.304	3.028	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc2c(c1)-c1ccccc1-2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	29218904	WDMDPNVILMXMEN-CPCREDONSA-N	651.812	3.364	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4c(F)c(Cl)ccc4[nH]3)sc2C1	49767054	VEJHUCHPLUJJEC-SOVGHPHASA-N	561.083	3.190	0	1	KGAF	
CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cc(Br)c(=O)[nH]c1=O)OCOC(=O)C(C)(C)C	66101342	AXRHIHFEZSPVLG-BQYQJAHWSA-N	553.343	3.175	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	72129862	DDHQRHDYJHNKJS-QUUJSONZSA-N	648.764	3.344	0	1	KGAF	
CN1CCN(CC(=O)N[C@@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1	73199423	CJBMUHMUJCAWQQ-HIBHDHMKSA-N	515.746	3.086	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCN(C)CC2)cs1	82069156	HOCHDYVDCGTZMB-DEOSSOPVSA-N	535.714	3.304	0	1	KGAF	
Cc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)co1	82071411	ZWHYHYCTPBCXAM-GGAORHGYSA-N	506.628	3.467	0	1	KGAF	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1	82175865	MIWPHKKTILHSTN-YKILCQELSA-N	707.719	3.020	0	1	KGAF	
CCOC(=O)N1CCC(NC(=O)[C@H](Cc2c[nH]cn2)Nc2nc(-c3ccc(OC)cc3OC)cs2)CC1	82193861	RFRXRNQGSJEBQC-FQEVSTJZSA-N	528.635	3.311	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82198602	GSVNUGJLGPCHDO-MZKRTTBSSA-N	519.038	3.477	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN	82237129	NAMZNEYTFAXQQC-RELGLDOUSA-N	543.753	3.229	0	1	KGAF	
CCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1NC(=O)CN(C)C	84654029	VCWNSMCBQGSOIZ-ATILKMQGSA-N	547.737	3.292	0	1	KGAF	
COC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)(O)O2)NC(=O)[C@H](CCC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21	95585082	CAPZYKCUIJNNQY-UIOOFZCWSA-N	637.582	3.069	0	1	KGAF	
COc1cccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1	95602740	UASLWQYOELVMOC-OUDXUNEISA-N	564.726	3.352	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95771451	DFAHTHVTMMOLJD-FZVPRWPTSA-N	605.802	3.358	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)C(=O)NC1CCCCC1	95837053	ZIJFJOAGUVTJFO-PNCHPQGNSA-N	500.640	3.229	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95857369	GWWYTGVCATXFJT-YTZAWJCFSA-N	567.108	3.411	0	1	KGAF	
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CS(=O)(=O)Cc2ccc(CC(C)(C)C)cc21	96282235	GMIDFJZBTOIIDU-CCDWMCETSA-N	508.631	3.221	0	1	KGAF	
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1	96300918	ZMTFJTVZFBGJHP-MVTDWJHSSA-N	752.954	3.393	0	1	KGAF	
CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104356655	KSHDLRXDAQYLNZ-NTUVXCKYSA-N	575.131	3.010	0	1	KGAF	
CN(C)CCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	104964640	RTZJTVKWGFNDOW-QFIPXVFZSA-N	566.611	3.370	0	1	KGAF	
COc1ccc(OC)c(CC(=O)NCCCNc2nc(NCCCN3CCCC3=O)c3cc(OC)c(OC)cc3n2)c1	105119860	VXDFCKODWQKWBO-UHFFFAOYSA-N	580.686	3.250	0	1	KGAF	
CC(C)S(=O)(=O)Nc1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1	142946066	DNENTFGHGCKHIG-OALUTQOASA-N	526.663	3.292	0	1	KGAF	
COc1ccc(CN[C@H]2C[C@H](N(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	148361445	IUSFFNDPSOJVFY-PUHATCMVSA-N	506.569	3.201	0	1	KGAF	
COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC(N)=O)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccccc1)C2	148697509	IFEHHNGEBPOACA-LDGIGSNBSA-N	504.627	3.212	0	1	KGAF	
COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(OC)c1	150534366	HXFGVEATFYUEFN-QHADKMJUSA-N	884.000	3.278	0	1	KGAF	
CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@](C)(O)CC)OC(=O)[C@H](C(C)C)N(C)C1=O	162431287	OEJHQIOIRDFEIC-UZYDCGCJSA-N	697.911	3.438	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1	169354204	CFRXEDVVVVCCFS-NEKDWFFYSA-N	555.653	3.049	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@@H]3C(=O)N4[C@@H](C(=O)O)C(C)(C)S[C@H]34)cc2)c1OC(C)=O	169371400	VDRLAAGPEBQWFQ-KTHCSKACSA-N	876.894	3.255	0	1	KGAF	
COc1cccc([C@@H](CO)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@H](CO)c4cccc(OC)c4)s3)s2)c1	169698084	FVHGXSLDESAQHA-FGZHOGPDSA-N	612.734	3.401	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)O	169721380	HFNYGDLEULFDOF-YDAHMQLKSA-N	832.008	3.405	0	1	KGAF	
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	254094434	VPUNMTHWNSJUOG-HYYPHXROSA-N	534.690	3.110	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O	255208218	DVTUBVYKYQYNDH-YFPCRONVSA-N	728.884	3.116	0	1	KGAF	
CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O	299859515	IBCSETAMVUUPMW-PVURQLNPSA-N	772.967	3.109	0	1	KGAF	
O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(Br)cc2)C1=O	473145939	BVQQMNVTBQDWDK-VXKWHMMOSA-N	556.438	3.028	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ncc[nH]c-3n2)c(C)c1	586932088	KTDMAZLECVBSPN-KRWDZBQOSA-N	530.655	3.079	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4c(S)nc(S)nc4[nH]3)cccc12	586944332	SDXXLZQAKQGZHA-HNNXBMFYSA-N	517.706	3.298	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1	587218962	ANSBSHQIJGFSNH-MFEFFIJZSA-N	577.711	3.333	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Br)cc(OC(F)(F)F)c2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289233	NNFMDCBKVVVMHM-OLWZCUMPSA-N	701.397	3.004	0	1	KGAF	
O=C1[C@H]2O[C@H]2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@@H]2[C@@H](c2ccc(O)cc2)O4)[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	587289731	GUYLEXDHZFTHNQ-BQMPULBPSA-N	813.250	3.063	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC2(CCC4(CCc5ccccc54)CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312322	MQXBPKHSLUPAST-HZQPCYQSSA-N	616.663	3.093	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CCc2ccccc2)(c2ccccc2OC[C@H]2CO2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317891	YAQGRYVIJTZFCP-KWSMLNLFSA-N	698.721	3.202	0	1	KGAF	
Cc1cccc(N2CCN(C[C@H](O)COc3ccc(-c4ccc5c(O)nc(O)nc5n4)cc3)CC2)c1C	587559521	ZKBDLVWTBZFMQA-NRFANRHFSA-N	501.587	3.282	0	1	KGAF	
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@@]1(Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C3=O	587575797	DJSZKRVTPPJHLW-RKNAPYOGSA-N	709.704	3.400	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587581669	WZHDSBPUFDLOOT-ABUNIXRNSA-N	807.905	3.218	0	1	KGAF	
CN1CCN(C[C@H](O)COc2ccc(C34C[C@@H]5C[C@H](C3)CC(c3ccc(OC[C@H](O)CN6CCN(C)CC6)cc3)(C5)C4)cc2)CC1	1857579648	DLFZOYCAEPDGJS-WAOFMXICSA-N	632.890	3.450	0	1	KGAF	
CN(C1CCN(CCCN2CCCc3c(ccnc3Nc3cccc(F)c3)C2=O)CC1)S(C)(=O)=O	1857633842	OYNSYPQCBRZITH-UHFFFAOYSA-N	503.644	3.099	0	1	KGAF	
COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)N2CCCc3ccccc32)cc1	1857774274	JOYDJYRJXALEFG-DEOSSOPVSA-N	522.627	3.266	0	1	KGAF	
OC[C@H]1O[C@H](Oc2ccc(C=Cc3cc(O)c4c(c3)O[C@@H](c3ccc(O)cc3)[C@H]4c3cc(O)cc(O)c3)cc2)[C@@H](O)[C@H](O)[C@H]1O	2356374847	HWGLAKWMDNDFJI-JPMSIPFWSA-N	616.619	3.124	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O	2356389844	JSTDGMUSVYYABL-NXXJNGQTSA-N	664.833	3.093	0	1	KGAF	
CC=C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](C)C[C@H](C)CCC)[C@@H](C)OC1=O	2356629416	CUJBKWCXRLZJMY-QHBLSFRESA-N	699.890	3.004	0	1	KGAF	
COc1ccc2cc1C=CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@@H](CCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)N(C)C)O2	2356644097	RYFPVYTYFSWGBK-HYHZCSIDSA-N	587.721	3.329	0	1	KGAF	
CCCCCC[C@H](C)C[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O1	2356815506	CSJVUDGCIHMRRC-GIAKLSOBSA-N	665.917	3.368	0	1	KGAF	
CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21	787597	HIKBDHJIUPGNOQ-UPVQGACJSA-N	512.651	3.338	0	1	KGAF	
CCCS(=O)(=O)N1CCC(N2CCC(C(=O)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1	26652519	ZRYMTLRWCQSPFP-UHFFFAOYSA-N	562.710	3.347	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O	28706060	MFCXCWJIZHJEFT-VFFRCKCKSA-N	638.854	3.332	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@]1(C)C[C@H](O)CC(C)(C)C1	34803087	RVUJRRBCTAYDMG-OFKKAEEBSA-N	531.694	3.485	0	1	KGAF	
CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccccc1C[n+]1ccccc1	44350846	YMBHLKXKTHTJBQ-ZERDBPEESA-O	562.717	3.048	0	1	KGAF	
C[C@@H](O)[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12	84669146	JLWWWKDTVNPVQU-GBXPKZPQSA-N	583.645	3.343	0	1	KGAF	
CCC[C@H](NC(=O)[C@H](CC1SCCCS1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1	95543536	CIMKRSGIQKYMHI-ATACATFBSA-N	763.980	3.301	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C	95545465	OVHRPNMDMSRUPA-YWJIICPSSA-N	733.900	3.458	0	1	KGAF	
CC(C)C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	95575752	SLTLNGBIZCVEHW-IFBLHDQESA-N	605.556	3.276	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)O3)cc1	95732939	YLZPYRGVLPKCNQ-KYTVRQNUSA-N	518.614	3.073	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95854175	VVANIYUOJDKOTI-DRGJWEBESA-N	575.622	3.447	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95860133	GUXLWMYCELUXAD-NKQBKRSGSA-N	635.736	3.176	0	1	KGAF	
CO[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1	95899064	FWFBMTYWKZBKQZ-DRSNIGMVSA-N	501.020	3.274	0	1	KGAF	
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2	98209068	ZLBAIBYBEYCDIE-KTJDEMTHSA-N	604.722	3.302	0	1	KGAF	in-vitro
CC[C@H](C)C(=O)O[C@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@H]1C)OCO3	101624509	JXMLIDFLHAGBOD-GWTMNHMUSA-N	516.543	3.193	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc(CN4CCC4)nc(C(F)(F)F)n3)CC2)C1	118805251	MWGJEAKQQFZRHH-UHFFFAOYSA-N	605.629	3.065	0	1	KGAF	
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)cc(O)c2)[C@H](OC(=O)c2cc(O)cc(O)c2)[C@@H](OC(=O)c2cc(O)cc(O)c2)[C@@H]1OC(=O)c1cc(O)cc(O)c1)c1cc(O)cc(O)c1	169354337	MGJJTNCPCKNZOP-WJZQQGDTSA-N	860.686	3.158	0	1	KGAF	
COc1ccc([C@@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2cnn(CCO)c2)cc1F	205070238	CXWZVYVZRSIBCW-RUZDIDTESA-N	520.565	3.077	0	1	KGAF	
CCNC(=S)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O	219001691	ITWJEPILVOURMC-XDXGNBCUSA-N	530.090	3.227	0	1	KGAF	
C[C@H]1C[C@@H]2[C@@]3(O)[C@H]1OC(=O)/C=C/C=C\[C@@H](OC(=O)c1ccccc1)C1CCC(CC1)C[C@@](C)(O)[C@]1(O)[C@H]4O[C@@]5(c6ccccc6)O[C@@H]1[C@H]([C@@H]1O[C@]1(CO)[C@H]3O)[C@]2(O5)[C@@H]4C	255272541	VAEBJJRRTFBWLJ-YTSZPNHMSA-N	814.925	3.449	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	257504269	OMVRKRVDDRUXPW-GPUPHTFPSA-N	500.684	3.183	0	1	KGAF	endogenous,in-man
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7nc(Cl)c[nH]c-7n6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586908216	JKDSZHKRUPRZIG-USLQGWAOSA-N	573.090	3.355	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cccc(C(=O)O)c2[nH]1	587178990	BMIQQUKSHITKBA-LLVKDONJSA-N	549.106	3.418	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2ncc[nH]c-2n1)OCc1ccccc1	587224607	PJBKBBLYFGXVNI-FTJBHMTQSA-N	577.645	3.186	0	1	KGAF	
CC(=O)N(c1nc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cs1)c1ccc(F)cc1F	587289862	GPSZWWIEUMRFOE-JQEKMVKZSA-N	698.653	3.057	0	1	KGAF	
Cc1nc2ccc(-c3ccccc3)cn2c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300989	CNPUOHIVGMUWDF-VLIXODRNSA-N	652.656	3.260	0	1	KGAF	
Cc1ccc([C@@]2(c3c(N)sc(C)c3C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587312854	DIFULIRABMWMSK-PJQFBJQMSA-N	661.729	3.409	0	1	KGAF	
COc1ccc(-c2nc3c(s2)[C@@]2(CCC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587318709	JPAZBKBIMRYELG-YHSIFJJUSA-N	675.712	3.260	0	1	KGAF	
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587658887	VZMHQSAQAGTCTA-UHFFFAOYSA-N	511.506	3.051	0	1	KGAF	
COc1ccc2c(c1OC)C1(CC(C(=O)N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C1)NCC21CCOCC1	963197769	ZPOWXQABUCWKLA-RWOUKYTFSA-N	529.678	3.476	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@]2(CCN3C(=O)CC[C@H]3C2)N1C(C)=O	963318010	RXVXPHKJCBOWJY-DFBDWLKHSA-N	706.774	3.470	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCC(=O)O)CC4)cn3)nc2n(C2CCCC2)c1=O	1772580128	CRYHQIUZDOTVPQ-UHFFFAOYSA-N	547.616	3.070	0	1	KGAF	
CN(C)C[C@H]1CCCN1C(=O)Cn1cc(NC(=O)c2c(N)nn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1	1772628005	YBEBRIPNYQKBIS-MRXNPFEDSA-N	588.019	3.235	0	1	KGAF	
CN(c1cccc(CN=c2[nH]c(Nc3ccc(OCCOCCOCCC(=O)NCCOc4cccc5c4C(=O)N([C@@H]4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O	1857617511	RKQPBRYWQQLESB-JGCGQSQUSA-N	926.928	3.067	0	1	KGAF	
CCOC(=O)CNC(=O)Cn1cc(CN2CCN(C)CC2)c2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21	1857634260	FABFCERJDWVNNE-UHFFFAOYSA-N	589.766	3.078	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@@H](O)[C@@H]1O	1857648292	WYEQRNLCWWZJJT-UDZBTMSNSA-N	520.663	3.069	0	1	KGAF	
CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N(C(C)C)S(C)(=O)=O)cn23)CC1	1857769930	ARONQNLHSYWLKW-UHFFFAOYSA-N	504.056	3.493	0	1	KGAF	
CC(=O)O[C@H](C[C@H]1C[C@@H](C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	2356432411	ZWAMUWXPVAELPG-KYPVYTKFSA-N	708.886	3.283	0	1	KGAF	
C[C@]12C[C@@H]3O[C@]45OCO[C@@H]4CCO[C@H]5O[C@@H]3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C3=CC(=O)OC3)=CC[C@@]12O	2356474211	IVCXTUYMFCCJSE-PMWMWIOWSA-N	512.599	3.293	0	1	KGAF	
C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[C@H]5O[C@H](COC(=O)C=Cc6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	2356652254	UXTGZQCKFDJZIH-DDNAMEDPSA-N	682.807	3.398	0	1	KGAF	
C[C@@H]1[C@@H]([C@@H](C)[C@@H]2CC[C@@H](C)CN2C)CC[C@@H]2[C@H]1C[C@@H]1[C@H]2CC(=O)[C@H]2C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H](C)[C@@H]21	2356776319	WFFIJRUEEJKLRH-JWKCFGJVSA-N	591.830	3.088	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@@H]2O)C[C@@H]2c3c-4ccc(O)c3C=C[C@@H]2c2ccc3c(c2)=CCN=3)ccc1O	2356845139	OBYVEWINIBUKNX-XMKQBQNTSA-N	633.697	3.407	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	4313576	APGQPSDEXFBANH-XNMGPUDCSA-N	546.624	3.006	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C\[C@H]2C)cc1	8035547	GKKIPFMPCBTSQL-NBOOZHPXSA-N	689.853	3.067	0	1	KGAF	
O=C(O)C[C@@H]1Nc2ccc(C(=O)N3CCC(C4CCNCC4)CC3)cc2CN(CCc2ccccc2)C1=O	13760502	OPDQGEZDVZHFLO-MHZLTWQESA-N	518.658	3.379	0	1	KGAF	
Cc1ccc(F)cc1C[C@@H](N)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(O[C@H](C(=O)O)C(C)C)cc1	14958947	KQCGWLCCELPMEF-CWDLOFLHSA-N	513.610	3.189	0	1	KGAF	
CC(C)[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O	15958156	ICQSMOIRUNOHQP-PFPZSTESSA-N	502.571	3.040	0	1	KGAF	biogenic
CC[C@H](NC(=O)[C@@H](NC)[C@@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	26651040	VOOWKQLTXMDXLZ-ABYARXGNSA-N	642.794	3.364	0	1	KGAF	
CCC[C@H]1OC(=O)CCCCCCCCCCCCCC/C=C/C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC1=O	26951402	CCPSYWYRGCOAMY-XESPHQATSA-N	543.742	3.040	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@H]3CN(C(=O)NC(C)(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	29128701	GHXHBLJSCVBDFR-RXVVDRJESA-N	572.135	3.377	0	1	KGAF	
Cc1ccnc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C	29487842	SFNAMQNOKAGOEZ-WGHHUXKWSA-N	646.810	3.215	0	1	KGAF	
COC(=O)CC(=O)N(Cc1ccccc1)c1ccc2c(c1)O[C@@H](Cc1ccc(C(=N)N)cc1)C(=O)N2C	40891919	RSVVNSOLZBKIHK-DEOSSOPVSA-N	500.555	3.033	0	1	KGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1	82193290	AEMZPNWFJIVQMB-ISJGIBHGSA-N	516.598	3.187	0	1	KGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)COc1ccc(Cl)cc1)C3	82196141	SWMCKEVUMZAVIJ-UHFFFAOYSA-N	512.916	3.483	0	1	KGAF	
COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC	82197675	RVWCDGQPLKCWOW-ZCYQVOJMSA-N	518.614	3.085	0	1	KGAF	
CCOc1ccc(CCNC(=O)[C@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)cc1	82214370	ANZRELLVSUHLFO-AZGAKELHSA-N	504.587	3.043	0	1	KGAF	
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	95613432	DBXFAPJCZABTDR-GHSSGWPPSA-N	831.912	3.388	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O	95689219	SKGDHEHUMDACHN-RHGYRFJNSA-N	515.582	3.057	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O	95733492	AOAVRGNJVMAOBU-YDIMBITNSA-N	516.664	3.101	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95826040	LBSHWJURJCXAHO-DVHCVUMVSA-N	540.661	3.226	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1	95826076	SNIGNKPVDZVDAT-IQLGONJTSA-N	645.800	3.274	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(C)(=O)=O	95848376	XSAPARVONWBHKR-QKFCCHLXSA-N	625.810	3.174	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1	95884689	LGPONOAYVPFFDU-GCFVYEKYSA-N	515.610	3.205	0	1	KGAF	
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	100777695	VKJLHZZPVLQJKG-PXXYAPHJSA-N	506.724	3.026	0	1	KGAF	endogenous,in-man
COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc3ccccc3n1)N(C)[C@@H]2c1ccc2ccccc2n1	100864408	UHYKARPTRKJNJF-GJVGYNRESA-N	538.604	3.344	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)O[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@H]12	103256424	YIHQTKFVUKDKDQ-FXEFVXDJSA-N	513.587	3.391	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1	104375689	NVWHPDXZZHEPGH-VMPREFPWSA-N	607.752	3.472	0	1	KGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CCNC(=O)OCc1ccccc1	104612152	NAQSWDHCUHUGRQ-FBZFJNBBSA-N	555.672	3.021	0	1	KGAF	
CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn(C)c3=O)nc2)CC1	116054254	UKANVQAKOKRFRI-UHFFFAOYSA-N	594.720	3.171	0	1	KGAF	
CCc1nn(Cc2cccc(OC[C@@H]3[C@@H](O)CCN3C)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12	117896038	VRDNGVPKSWEAFY-RPBOFIJWSA-N	525.613	3.386	0	1	KGAF	
CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	169364137	YAWDIXVIMRZNCX-YIGORDFGSA-N	752.851	3.483	0	1	KGAF	
O=c1ccn([C@H]2O[C@H](CO[C@@H]3CCCCO3)[C@@H](O[C@@H]3CCCCO3)[C@@H]2O[C@@H]2CCCCO2)c(=O)n1-c1ccccc1	195516910	YBQVRHHWTGXDDA-XKDFTWOISA-N	572.655	3.263	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCOCC5)cc4OC)ncc3c(=O)n3ccnc23)c1	205870496	OYWBIGVTDCEUEF-UHFFFAOYSA-N	538.568	3.142	0	1	KGAF	
CNC(=O)N(C)C(=O)O[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C	209375217	ZAKUNERYKHKCJD-LUFMZJNQSA-N	607.708	3.212	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@@]2(C)[C@H]1OC(=O)c1ccccc1)C(C)(C)O3	238762635	RDXSWFVBIRMSGY-RHPUNAJMSA-N	552.620	3.459	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@H](C)[C@]13C[C@H]([C@@H](OC(C)=O)[C@H]2OC(=O)c1ccccc1)C(C)(C)O3	238779729	WNVNFNRMEDUIMJ-KRLAWOJHSA-N	574.623	3.164	0	1	KGAF	
CO[C@H](C[C@H](C)[C@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@]1(O)[C@H](C)C(=O)N(C)[C@@]12C(=O)O[C@@H]2C	253975453	NSTDWVVCICGULY-IFJPJTHKSA-N	687.831	3.157	0	1	KGAF	
CO[C@H]1[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](O)[C@@H]1O	255212579	GMBVUGHYPBLFHG-CHELBHKBSA-N	534.690	3.110	0	1	KGAF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@H](C)CC	299888187	ZZHHAOSCDALGFU-VANUSSGQSA-N	506.647	3.432	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(I)cnc3[nH]2)cc1	586933343	MCFQJLGLZVYDPW-UHFFFAOYSA-N	561.361	3.307	0	1	KGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586938493	WDGXJXCGRBLNKJ-HSZRJFAPSA-N	614.798	3.143	0	1	KGAF	
COCCN1C(=O)CC[C@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@H]1c1ccccc1Cl	587063571	WRPDVUMVGJPQAW-YADARESESA-N	533.050	3.331	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC(=O)c1ccc(F)cc1	587296051	YZDAWBWQKPOSHD-YRQNYXDJSA-N	690.629	3.004	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(-c4cccnc4)[nH]c4ccccc24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587303950	NIEXQUWJNMHHJX-RRLNBCJNSA-N	638.629	3.181	0	1	KGAF	
Cc1ccc([C@@]2(Cc3nc4ccccc4[nH]3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309252	PYZRWBFREVRTRX-FKHDBAIDSA-N	666.683	3.219	0	1	KGAF	
CCc1ccc(CC(C)(C)[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309601	DHPSRQXKIGNZKV-PUJFXAHDSA-N	606.668	3.096	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Cc4ccccc4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318510	QITVUOMELZFABY-NOPWWDKOSA-N	618.660	3.290	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(S(C)(=O)=O)c(C3=CCON3)c1C)(c1cnn(C)c1O)CC2=O	587490926	ZZPKCJIYZFCCID-MHZLTWQESA-N	539.610	3.280	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3cccs3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC	587848627	OUVJQPHBVFLWJV-MQJDWESPSA-N	523.384	3.292	0	1	KGAF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]12C(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc12	961774600	HQYNSAGFZWKHBJ-MUUNZHRXSA-N	554.669	3.055	0	1	KGAF	
CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC4=NC(C)(C)C(=O)O4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	1772603792	SAQIYNGVHLHRIT-PUHDZGQXSA-N	513.656	3.486	0	1	KGAF	
CN(C)C(=O)CN1CCC(CN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1	1772617966	RRMJKQNETHUSEU-UHFFFAOYSA-N	713.190	3.044	0	1	KGAF	
COC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1	1857540148	AINOUIILAVDHAZ-UHFFFAOYSA-N	517.590	3.198	0	1	KGAF	
COc1cc(-n2cc(CN3CCNCC3)nn2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2S(=O)(=O)C(C)C)[nH]1	1857631474	VALNJAQHJPYEAK-UHFFFAOYSA-N	598.133	3.216	0	1	KGAF	
C[C@@]12C[C@H](OCc3ccccc3)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@](C)([C@H](O)CO)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(CO)C[C@H](O)[C@]3(C(=O)O)CC[C@]21C	2356681327	QFQAMOQNTNDCSN-KAIBZDOQSA-N	772.973	3.169	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12	61945578	BDQCUWSGKZTQJJ-WZOHSFFVSA-N	508.623	3.120	0	3	KGAF	
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)CCC(=O)N2C	61959159	ZMQXLAPSJVDSRK-UHFFFAOYSA-N	529.645	3.426	0	3	KGAF	
O=C(NCCN1CCOCC1)[C@@H](CCc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1	777415	BNOPMAMMKZBVJK-FQLXRVMXSA-N	540.664	3.142	0	1	KGAF	
O=C(Oc1ccccc1)[C@H]1C[C@]2(CO)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@@H]1c1ccco1	13493849	FWCXYHVYHGSMPI-FSEMWLHASA-N	502.567	3.371	0	1	KGAF	
CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5Cl)CC4)cc3)cc21	29058519	HRSQJYMVPNMXJV-UHFFFAOYSA-N	536.032	3.486	0	1	KGAF	
COc1cccc(-c2c(C)n(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F	44403935	DOXGBRWEFUKQOW-QFIPXVFZSA-N	555.603	3.424	0	1	KGAF	
CC(C)C[C@@H](N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1	45496047	ZLCVENSDUDRPGN-DHIUTWEWSA-N	520.505	3.374	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N(C)[C@@H]3CCOC3)cc(-c3ccccc3)n2)CC1	49756397	PBZOXXWHZOXBJU-NOZRDPDXSA-N	639.706	3.012	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CC[C@H](O)C4)c3)nn2C[C@H](O)CN2CCC(c3ccccn3)CC2)C1	49793247	OYXMEFKTEQQIOT-LOSJGSFVSA-N	722.856	3.207	0	1	KGAF	
C[C@@H](NS(=O)(=O)C(F)(F)F)C1CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC1	64513674	QPJCCKUGCSHYFW-OAHLLOKOSA-N	597.634	3.246	0	1	KGAF	
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)c4ccc(C)s4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	95610181	VZTBKOYJFWIMHW-TZDKHVLGSA-N	811.947	3.208	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)CC1CCCCC1	95835238	QUBNYOYZPRCGDK-RLSLOFABSA-N	509.651	3.461	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1	95847743	XSAPARVONWBHKR-SQVYLTPJSA-N	625.810	3.174	0	1	KGAF	
COc1cccc(NC(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1	95893245	VRPVHEJOGHTQDQ-QIGHUWCUSA-N	537.613	3.470	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(C)=O)C(=O)c1nc2ccccc2o1	96908179	AOAUSGPTGCKTNW-SUMDDJOVSA-N	517.991	3.022	0	1	KGAF	
CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5[C@@H]6CC[C@@H]5COC6)n4)cc3)cc2)CC1	101366746	VKMJNPLKASJKMJ-KAYWLYCHSA-N	585.713	3.139	0	1	KGAF	
O=C(CCCCCCNC(=S)NCc1cccnc1)N(OCCN1CCOCC1)C1CCCCC1	103247723	VLKBRUXNJMDSKA-UHFFFAOYSA-N	505.729	3.421	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1	104338315	KMNMJJYETYOSOA-KAYWLYCHSA-N	596.725	3.202	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1	104540781	VKGZIGVUHVNLPX-VQTJNVASSA-N	544.582	3.381	0	1	KGAF	
COc1ccc(OC)c(CC(=O)NCCN2CCN(c3nc(NCCCOC(C)C)c4cc(OC)c(OC)cc4n3)CC2)c1	105126597	NBJZSCHDRXGMHR-UHFFFAOYSA-N	610.756	3.372	0	1	KGAF	
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)c1ccccc1	150528935	VAQVHYUGAUVNMW-QDJUWHOGSA-N	750.938	3.146	0	1	KGAF	
CCCCN/C=C1/C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21	150535888	SHHRVERJYITQRY-PFSZDZEJSA-N	670.829	3.476	0	1	KGAF	
Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1[C@H]2CC3C[C@@H]1CC(S(C)(=O)=O)(C3)C2	169314047	SMINQQLTXMEOEU-LWEMVKECSA-N	517.113	3.204	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C\C(N)=O)Cc1ccccc1	213735058	SMLVXRNGLSNTPQ-XVXARCRPSA-N	538.645	3.355	0	1	KGAF	
CCCC(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)[C@H](C)C[C@@]2(OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)OC[C@@]13[C@@H](OC(C)=O)C=C[C@@H](C(C)(C)OC(C)=O)[C@@H]32	255201843	CDUHHWLOHGVOCX-YFRIHQKJSA-N	664.745	3.384	0	1	KGAF	
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(C6=CC(=O)OC6)=CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O	255272470	UZGHYQNGGUZHSY-MTZLSVLVSA-N	532.674	3.030	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]23COC(=O)C=C(C)C[C@@H]4O[C@H](C)[C@@H](/C=C/C=C\C(=O)O[C@@H]5C[C@@H](O[C@@H]2C=C1C)[C@@]1(CO1)[C@]53C)O4	255273992	VSOQGZVTMDLALA-KFSDNDGRSA-N	570.635	3.248	0	1	KGAF	
N=C1NC(=N)N(OCCCCCCON2C(=N)NC(=N)N[C@H]2/C=C\c2ccccc2)[C@@H](/C=C/c2ccccc2)N1	299812866	GKMZEVUPPXQNSS-JWIFFBJJSA-N	544.664	3.218	0	1	KGAF	
COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(C(=O)N3CCN(CC(=O)c4ccc(S(C)(=O)=O)cc4)CC3)C2=O)cc1OC	473095683	XMYVDRYGHRTUHS-UHFFFAOYSA-N	677.732	3.025	0	1	KGAF	
Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2)cc1	586931510	VVBPMSIFQWAIRM-UHFFFAOYSA-N	526.640	3.384	0	1	KGAF	
CCS(=O)(=O)c1ccc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c2c1	586933953	ZVSSJYSFFPXVDY-UHFFFAOYSA-N	526.596	3.101	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Cl)c(=O)n(Cc4c(F)cccc4Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289157	LVCVNIPVQJPKOO-NZWDZGGHSA-N	716.498	3.293	0	1	KGAF	
CC(C)[C@@]1(c2ccc(OC(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290494	WMEFUUODQUKTNV-YQEJNGIQSA-N	648.583	3.346	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)[C@@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587300400	BRZACYOCXVTIHN-PBRNMURQSA-N	691.730	3.059	0	1	KGAF	
CC(C)c1ccc([C@@]2(CCCC(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587321769	USYGFLJVCIDPQA-YHVKRWFOSA-N	650.677	3.170	0	1	KGAF	
COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587374506	KQXSPCAPCHNIBT-LQBOVUBWSA-N	523.947	3.334	0	1	KGAF	
CC[C@H](C)OC(=O)C1(N[P@@](=O)(OC[C@H]2O[C@@H](c3cnc4c(=N)nc[nH]n34)[C@](C)(F)[C@@H]2O)Oc2ccccc2)CCC1	1772632270	YWZNUVINVJRWLD-BNGRZZBMSA-N	592.565	3.124	0	1	KGAF	
CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCN(C)C(=O)[C@@H]3C2)c2ccc(OC)c(C)c2n1	1857626700	JDMPXCANLSMISU-DMRNJCOOSA-N	668.813	3.406	0	1	KGAF	
CC[C@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)n1c(=O)c(NC(=O)c2ncc(Nc3ccc4ccccc4c3)cc2C)cn(C(C)C)c1=O	1857646935	MWLROQMXWOUTSX-QXTPGCHQSA-N	614.659	3.145	0	1	KGAF	
CC[C@@H]1O[C@H](C[C@H](C)C=CC=C(C)[C@@H]2OC(=O)C[C@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C=C[C@@H]2C)[C@@H](O)[C@@]1(C)O	2356468003	NDPAQHNJHINXJO-QLMCBGECSA-N	552.705	3.136	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCCc1ccco1)[C@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356557225	GDCGJCREPDURHQ-XHLAVYDHSA-N	500.599	3.313	0	1	KGAF	
CC[C@H](CO)CC[C@@H](C[C@@H](CCc1cc(CC2=CCNC(N)=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O	2356850128	POJOGTCHVNYBKY-KSNOWIBYSA-N	518.651	3.258	0	1	KGAF	
Cc1ccccc1S(=O)(=O)Nn1cnc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O	1651085	KWRKECDKWDELSB-UHFFFAOYSA-N	504.977	3.092	0	1	KGAF	
CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12	3914282	NQXSBCTYTMQGGJ-ICAZUDSDSA-N	689.854	3.466	0	1	KGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCN1CCOCC1	4040829	HWHCYAYVBFFLMX-VWNXMTODSA-N	531.451	3.064	0	1	KGAF	
CN(CCn1ccc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21)S(C)(=O)=O	13441680	RQOFLUVZJQGFOK-UHFFFAOYSA-N	510.616	3.294	0	1	KGAF	
O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@H](O)C2CCCC2)c(F)c1	26275371	ASTRIAJTPSIVRW-AESDOZTDSA-N	621.628	3.398	0	1	KGAF	
COC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21	27407360	DJNHHASAPQZIRO-RKOGDMNLSA-N	549.530	3.372	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1	28520809	ZGVLDIRBQNHSND-DUQIMVFOSA-N	621.786	3.277	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCCCCCNC(=O)[C@H]1Cc2ccccc2CN1	28530053	SIUMEPYYYNRSSX-LBFZIJHGSA-N	625.814	3.340	0	1	KGAF	in-vivo
C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	29329598	GEIQHELMJSOSMY-NHLKEJGYSA-N	625.858	3.037	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C1CCCCC1	29390711	NRXQAECBMWPEJK-VJLHXPKFSA-N	661.866	3.212	0	1	KGAF	
CCCCOc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)c1	43013854	XYCNJYRQADKXOA-QFIPXVFZSA-N	540.617	3.191	0	1	KGAF	
CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)Cc1cc(OC)ccc1C)[C@H](C)CC	58677898	UMASYPJHBOWLCA-ZGVKLFSVSA-N	505.700	3.275	0	1	KGAF	
COc1cc2nc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	82125590	XLYXDWXNFBCQOC-UHFFFAOYSA-N	534.661	3.310	0	1	KGAF	
COc1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	95606283	YFVZDSGNSVLRAX-KMSCUOMXSA-N	842.951	3.261	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95608830	CPUSLIQWJPPCAC-ZJPHUDJISA-N	798.933	3.342	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1c(C)noc1C)O2	95835032	JIVQXSOFFQOXNC-YPCHGGDPSA-N	618.713	3.010	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95861068	AFFDOWPWANEFDA-RXYILKCJSA-N	601.747	3.337	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)c4cnccn4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95861491	IKPZEKUFJVZNDI-OUDXUNEISA-N	533.629	3.090	0	1	KGAF	
CC(C)(N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1	96901109	LHIBNBNCZMCZJP-OQALHHGLSA-N	678.639	3.180	0	1	KGAF	
CC[C@@H]1CCC[C@H](C2(OC(=O)N3C[C@@H]4CC[C@@H](C3)N4CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1	101145117	LXOFZYZTCPEGNV-BESBDSHLSA-N	526.099	3.472	0	1	KGAF	
CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)C1(NC(=O)OCc2ccccc2)CCSCC1	103270963	HRUYIZQVOURFNK-QHCPKHFHSA-N	512.628	3.428	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	104453410	VJUIRYYDRRZJCK-BHYZAODMSA-N	647.817	3.387	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)CCc4ccc(F)cc4)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105133058	ZHCORRFLLXWVBJ-RBBKRZOGSA-N	550.635	3.194	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3)CC2)C1	118804356	SAZUZOSGAWOLCT-UHFFFAOYSA-N	535.534	3.465	0	1	KGAF	
CCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O	140775880	VPQJUCNKBPHRCP-FKVLARQCSA-N	531.641	3.348	0	1	KGAF	
CC(C)C[C@H]1C(=O)N[C@H]2CC[C@H]3SC[C@@H](C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc4ccccc4)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O	150539623	IIYPWVGOWQXUFS-JFGWYNTGSA-N	872.095	3.186	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1	169320667	UQRLTDGJFDZWII-KBTJZILRSA-N	797.991	3.221	0	1	KGAF	
O=C(Cc1cccnc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3cccnc3)s2)s1	207204435	RMACJIPLWPOQMD-UHFFFAOYSA-N	526.673	3.060	0	1	KGAF	
Cc1nc(C)n(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)n1	219019802	OEVJHXJCHXTTGM-UZUQRXQVSA-N	523.632	3.146	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C)CC)Oc2ccc(OC)c(c2)/C=C\NC1=O	238778854	POEQHGHIJHCNFK-YXPRBFNVSA-N	661.844	3.379	0	1	KGAF	
COC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@H](C)[C@@](C)(O)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@@H](O)[C@@H]1O	255211871	GEGMKDORGBDYDI-NVGRWCCCSA-N	678.860	3.182	0	1	KGAF	
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[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]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@H]1OC(C)=O	255261409	QQPGLTDVCLNSQZ-JHVCZXPJSA-N	881.066	3.076	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	299878352	IWZLTGAVGFJPHM-QUKDMSEQSA-N	525.646	3.012	0	1	KGAF	
CC1=COc2c(Cl)cc(Cl)cc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587284545	HGJAUAZLXJWQLG-WOFTZXCJSA-N	645.444	3.394	0	1	KGAF	
CC[C@@]1(c2ccc(C(F)(F)F)cc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289280	NZVKKFONEMFXRW-CTQXOZRDSA-N	636.547	3.359	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(I)c1OC(C)C	587293281	KRPGZQUHEMXQHC-WSWROVAQSA-N	736.508	3.038	0	1	KGAF	
CCc1ccc([C@]2(C(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587310843	MHISEPVWNMTLQX-ZKMUMBDFSA-N	592.641	3.010	0	1	KGAF	
CC(C)c1csc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)n1	587315870	BMGWCEIMXCESCJ-YOPJJWGNSA-N	647.702	3.420	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(-c4ccccc4)ccc2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318840	MEOOUIQTGYOIBV-CUOCVEGISA-N	614.603	3.010	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1	587840648	MDQCTCGOUKLMHG-CWTRNNRKSA-N	505.431	3.112	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12C(=O)c1cc(O)ccc1O[C@@H]2c1ccc(O)cc1	961783285	MERZJLGGHUTEIX-FYBIMWGXSA-N	621.646	3.001	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]1(c1ccncc1)c1ccc(O)cc1	963684336	DFNBDSWKSRVDMC-VWYPKUQYSA-N	509.562	3.193	0	1	KGAF	
CN1CC[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]21	1772569867	OTBMRXPVWPRPLN-MGPUTAFESA-N	570.988	3.262	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(=Nc3ccccc3S(=O)(=O)N(C)C)[nH]2)c(OC)cc1N(C)CCN(C)C	1857550518	CNQREVSEDFUJPZ-UHFFFAOYSA-N	603.149	3.420	0	1	KGAF	
COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCCN1CCNCCNCC1	1857579653	FNIKYCXBQHYHFL-UHFFFAOYSA-N	515.456	3.408	0	1	KGAF	
O=S(=O)(Nc1ccc([C@@]2(O)CSC(=S)N2Cc2ccncc2)cc1)c1ccc2c(c1)OCCO2	1857637667	SEJFZXHYUPWZNQ-QHCPKHFHSA-N	515.638	3.333	0	1	KGAF	
COc1cc(CC[C@H](O)CC(=O)[C@@H](Cc2ccc(O)c(OCNC[C@@H](C)O)c2)c2cccc(O)c2)ccc1O	2356372818	MXHRCTNISPEWHM-NGXZDTIWSA-N	539.625	3.398	0	1	KGAF	
C[C@H]1C[C@H](O[C@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@@H]2O)Cc2cc(O)cc(O)c21	2356544889	HSSDDGQDMDJKGU-ZFJLCNODSA-N	648.661	3.272	0	1	KGAF	
CC(C)[C@]1([C@H](C)O)CC[C@@H]([C@H]2CC[C@H]3C4=CC[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)C4=CC[C@]32C)C(=O)O1	2356586499	CEVOADNZIYQSMG-BCAIJGMISA-N	618.808	3.399	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](c3ccoc3)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@@H](C)[C@@H]1O	2356600882	CYXFQNHBKNUWEH-KEKXSMMKSA-N	755.943	3.226	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C	2356661839	RZPGHGRAYXXUEA-JVYGEBFASA-N	520.674	3.037	0	1	KGAF	
C[C@@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C	2356692887	ODTTULMJKJGJMN-JNFBHVIDSA-N	638.883	3.128	0	1	KGAF	
CC=C(C)C(=O)O[C@@H](C)[C@@](C)(O)C(=O)O[C@@H](C)[C@@](C)(O)C(=O)O[C@@H](C)[C@H](OC(=O)C(C)=CC)c1cc(OC)c2c(c1)OCO2	2356719492	ZRIPUCKVADXGIX-MQLPBJGZSA-N	622.664	3.238	0	1	KGAF	
CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	72140778	VFBABJWIKWLRIG-KYPAFFJZSA-N	615.731	3.183	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CSCc1ccccc1)C(=O)N2	755923	QTXBBYJXKOVRHB-VPUSJEBWSA-N	552.741	3.473	0	1	KGAF	
CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	777818	QDLIPCSXWAJIIK-IZZNHLLZSA-N	561.683	3.131	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@H]2CC(C)C)cc1	787439	AMZCJSTXQMUTAS-LOSJGSFVSA-N	543.064	3.347	0	1	KGAF	
CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	787872	BFUQFOAPDYEAAO-OZXSUGGESA-N	565.740	3.389	0	1	KGAF	
COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(C(=N)N)c1)C(c1ccccc1)c1ccccc1	3976740	JIOYYUTWFZPXGR-XUZZJYLKSA-N	533.654	3.196	0	1	KGAF	
O=C(O)C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1ccc2c(c1)OCO2	26734286	RWBOWRDCKZVMOU-REWPJTCUSA-N	544.564	3.422	0	1	KGAF	
CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)[C@@H](C)CC	27526418	MIRAMMMXFXHKPC-WAUHAFJUSA-N	529.719	3.302	0	1	KGAF	
O=C(O)C[C@@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=NC[C@@H](O)CC3)c2)CC1)c1cnc2ccccc2c1	28374188	BPHOLQPIRGUPKO-AZGAKELHSA-N	543.624	3.384	0	1	KGAF	
NC(=O)C[C@@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	28761730	UEDNQLLZQOYYJJ-RGSZASNESA-N	595.589	3.056	0	1	KGAF	
CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(CCc3cccs3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	29560251	ANQYWJUUKHEXEZ-ATAZIPLOSA-N	662.919	3.102	0	1	KGAF	
CCCN1CC[C@H](NCc2ccc(SC)cc2)[C@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1	42802760	DTVGIALKWCQVQS-XZOQPEGZSA-N	537.652	3.498	0	1	KGAF	
COc1ccccc1-n1c(C)nc(C(=O)NC[C@H](O)CN2CCN(c3cccc(Cl)c3C)CC2)c1C	72106236	CYFMNUPVSSRESR-NRFANRHFSA-N	512.054	3.372	0	1	KGAF	
O=C(O)c1cnc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)cn1	72131672	ZAPLNVNDNWHGOV-HXUWFJFHSA-N	649.526	3.168	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82200146	PRMPPDMRBSHLOS-RTWAWAEBSA-N	528.583	3.415	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O)[C@H](CC(=O)O)Cc1ccnc(N)c1	85596602	HJOBAQYBXWCCHH-SZGNTGFMSA-N	712.841	3.295	0	1	KGAF	biogenic,in-vitro
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95605981	GDWNAJGFHLZQOE-NZEVRBPISA-N	812.018	3.091	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95822282	ALGTYRAGJZQKOC-TYPXCFOJSA-N	552.697	3.163	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(-c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95846950	KKDBUFIJPOCRCR-ANSQWYIGSA-N	557.644	3.437	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95848551	LWKACWSSJQZAMU-ANSQWYIGSA-N	582.654	3.164	0	1	KGAF	
CN1CCN(c2ccc(Nc3nc4c(NCc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1	96169669	FBNSWOGDILACLV-UHFFFAOYSA-N	520.663	3.233	0	1	KGAF	
CCOC(=O)N=[S@@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](COC)[C@@H](C)O)n2)cc1	96170615	UEZCXGAWLVJWFC-JGXLXZMZSA-N	516.418	3.404	0	1	KGAF	
OC[C@H]1O[C@@H](Oc2cc(O)cc([C@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O	100824470	ZJIBDVBTKQSZQZ-ZEUYRMMWSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	104372640	MPEZXAWBGOQHPQ-LMSSTIIKSA-N	607.752	3.246	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)NCCCN2CCN(C)CC2)cs1	104941214	BWRQWNSFMNBEOR-QFIPXVFZSA-N	593.754	3.072	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(C)(=O)=O)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	150598775	JUOXCHYNLBCSIN-FSDPBTBWSA-N	655.836	3.183	0	1	KGAF	
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	238781934	IKMYHRZEPWIULH-ZMBQTQNLSA-N	628.542	3.377	0	1	KGAF	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)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	253648909	YKYYWGBNIULYJW-QZXRSXJKSA-N	930.095	3.041	0	1	KGAF	
CC(C)(C)OC(=O)C[C@H]1CC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O	254071225	RNGBIRVCMGFLJR-GVAUOCQISA-N	542.673	3.246	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@H](C)CC)Oc2ccc(cc2)C=CNC1=O	263638507	VNEXXKFUERBRNG-BWLYNHNZSA-N	631.818	3.370	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H]2[C@](C)(C=C[C@@H](O)[C@]2(C)OC(C)=O)[C@H]2C(=O)[C@H](OC(C)=O)[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@@]43[C@]12C	299807972	DJOZXZZRDUAKIZ-PCICUJFFSA-N	570.635	3.258	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	299887012	YEFZNLMBBVBMCZ-IEUSDUHPSA-N	594.709	3.079	0	1	KGAF	
CC(=O)O[C@H]1CC(=O)O[C@@]2(C)CO[C@H]3[C@@H](OC(=O)[C@H](O)C(C)C)[C@]4(C)[C@H](CC[C@@]5(C)[C@H](c6ccoc6)OC(=O)[C@H]6O[C@]654)[C@]1(C)[C@@H]32	473129456	GSOQRONQHADWRA-UJKWPYAHSA-N	630.687	3.039	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)cc(C(=O)O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204158	IVFGVZXKBDHYIM-GSLFCAENSA-N	593.612	3.422	0	1	KGAF	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2c[nH]c(=N)[nH]c-2n1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O	587257663	NQZFGVPEPWEQHY-UDUBUVLBSA-N	794.944	3.392	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C=C(N4CCOCC4)Oc4c(-c5ccccc5)cccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300947	DFEABEMJKNOWPE-GQIZEXTJSA-N	723.731	3.024	0	1	KGAF	
C[C@]1(CCC2CCCCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312008	YQVHSBQTNXXRCK-CVIZDBQZSA-N	570.635	3.015	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C(C)C	587552699	BKUQJBCLSYPDOW-GCHBIVSHSA-N	822.840	3.004	0	1	KGAF	
COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3c(s1)=CCCC=3)CC2	653662924	FIEFCDCONVIYRN-HNNXBMFYSA-N	530.572	3.108	0	1	KGAF	
COC(=O)N1CC[C@]2(c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)[C@@](C)(C(=O)OC)C1	963840506	AIPWTSLZWZBZOK-IHMJZKOGSA-N	504.580	3.478	0	1	KGAF	
Cc1cnc2c(C(=O)Nc3cn(CC(=O)N4C[C@@H]5CN(C)C[C@@H]5C4)nc3-c3cc(Cl)ccc3OC(F)F)cnn2c1	1772615995	KUOJYUODZYINDS-CALCHBBNSA-N	585.015	3.428	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2nccc(=NC(=O)c3cccc(OC)c3)[nH]2)c(OC)cc1N(C)CCN(C)C	1857606215	UDSNYKWEDWNLBC-UHFFFAOYSA-N	519.606	3.034	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@@]34CCC5=C[C@H]([C@@H]6CC(=O)N[C@@H]6Cc6cnc[nH]6)[C@@H]6[C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)[C@](C)(CO)[C@@H]7CC[C@]3(C)[C@@]5(CC=C4[C@@H]2C1)[C@@]67C	2356350274	ZBADKNITJXMVET-FFEXODTHSA-N	850.063	3.009	0	1	KGAF	
C[C@@H]1CC(=O)[C@@]2(O)O[C@H]3C[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@@]54O)C[C@H]3O[C@@H]2O1	2356499469	FBOPGHQKNYRDIL-ONLBPFAVSA-N	516.631	3.030	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC2CCCCC2)CC[C@@H]1CNC	2356811582	BFGKIIQJPWYHCF-YKDOGGMWSA-N	516.727	3.360	0	1	KGAF	
Cc1cc(C)cc(C2=C3N=CC=C3CN2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H]([C@](O)(CO)OC(=O)[C@H](C(=O)O)[C@@H](CCO)NC3CCCCC3)[C@H](O)[C@H]2O)c1	2356830585	JJWTUOPGEZSAKB-QMXIVKJJSA-N	911.958	3.202	0	1	KGAF	
CCN(CC)C(=O)C1=C(C)N(Cc2ccc(C(C)(C)C)cc2)C(=O)[C@@H](CC(=O)NCCN2CCOCC2)C1	61923521	ZRSVXDHBBJZVIY-XMMPIXPASA-N	526.722	3.314	0	3	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	72126821	FKJHQXRSTKRGFV-LRZFZUCMSA-N	649.763	3.105	0	3	KGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	100074453	AOUYWWJPLUTFAB-MNSRQESJSA-N	586.634	3.396	0	3	KGAF	in-vitro
CCOC(=O)c1c(N2CCCC2)[nH]c(=O)c(C(c2cccs2)c2c(O)c(C(=O)OCC)c(N3CCCC3)[nH]c2=O)c1O	5544078	RNJHJZYZJAKPSG-UHFFFAOYSA-N	598.678	3.270	0	1	KGAF	
COC(=O)C[C@](O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4	26009298	PWVLSBZKROUYKM-PPTZAKONSA-N	529.630	3.466	0	1	KGAF	biogenic
COc1cccc(OC)c1-c1ccc(C[C@@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1	26279558	UWDSAWYVWRSKPP-PKTZIBPZSA-N	538.622	3.336	0	1	KGAF	
CCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@H](O)c1ccccc1	27407223	PMPMASVQVLNSMI-TZRRMPRUSA-N	511.619	3.031	0	1	KGAF	
COc1ccc(CCC(=O)c2c(O)cc(OCC(=O)N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)cc2O)cc1O	27550802	WQPRJCAFEFYJAK-UHFFFAOYSA-N	610.660	3.377	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCC(=O)O	27657657	CZPDDJCRDXGGAS-KYJUHHDHSA-N	705.761	3.108	0	1	KGAF	
CCOC(=O)C[C@H](NC(=O)c1ccc2c(c1)O[C@H](OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1	28520703	OCZVFIOUSILBIJ-ZTOMLWHTSA-N	530.581	3.293	0	1	KGAF	
Cc1c(CN(C)C[C@H](O)c2ncc[nH]2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12	28822547	NNSBITUOICJJCW-SFHVURJKSA-N	500.024	3.380	0	1	KGAF	
CCCCNC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)Cc1cc(OC)ccc1C)[C@@H](C)CC	34802572	UMASYPJHBOWLCA-DUDMDALESA-N	505.700	3.275	0	1	KGAF	
COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N(C)S(C)(=O)=O)c2)c1	43014872	MVNBIYWBFZDBIH-WUFINQPMSA-N	589.661	3.064	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](C(=O)N(C)C)C3)cc(-c3ccccc3)n2)CC1	84619974	ZZEDQWXGHNPZLK-BDYUSTAISA-N	650.777	3.097	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1	95823121	BWKAZYYAMLSJGW-OVMXQCPESA-N	597.720	3.260	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3c(NS(=O)(=O)c4c(C)noc4C)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95861413	DBERZYQVMNZHOS-LJKQEARRSA-N	586.711	3.453	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]12C	95910452	DBJLWWSPTOJTSZ-ZAWAINCPSA-N	692.758	3.309	0	1	KGAF	biogenic,in-vitro
CC(=O)N[C@@H](CC1=CC=C(OP(=O)(O)O)CC1)C(=O)N[C@H](C)c1ccc(OC2CCCCC2)c(C(N)=O)c1	96142625	UIGSZEXKPUTMEQ-MWTRTKDXSA-N	549.561	3.282	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1N(C(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939071	OLXHCSMVOYEFNM-ITHJLQSDSA-N	601.748	3.351	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2	104337189	XLPVUCHTIMFRMF-RMUDUWAUSA-N	630.833	3.359	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccccc1)C(=O)N2	104373344	DQFFBABROUBKHQ-BUAQGSAMSA-N	544.696	3.482	0	1	KGAF	
COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)c1	104399602	VNYLGCJWDZMASX-LJAQVGFWSA-N	606.764	3.443	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104615028	YCWVKCCTSJFRSC-VSGBNLITSA-N	605.688	3.484	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCOc3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621267	QQUZJQSDCYVRTR-WUFINQPMSA-N	561.635	3.303	0	1	KGAF	
O=C1CC[C@@H](N2Cc3c(OCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1	118431609	VPQDIVZJFLZFOP-HHHXNRCGSA-N	542.611	3.488	0	1	KGAF	
N=C(N)NCCC[C@@H]1N[C@H](CNC(=O)C2CCCCC2)CCN(CC(c2ccccc2)c2ccccc2)C1=O	118693592	SZIKENIAXDBLSZ-XCZPVHLTSA-N	532.733	3.337	0	1	KGAF	
CCc1nc2c(cc1NC(=O)c1ccccc1)c(OCC(F)(F)F)c(C(=O)NC1CCN(C(=O)CO)CC1)n2C	150056043	ZCIWYLBXYOQFOO-UHFFFAOYSA-N	561.561	3.042	0	1	KGAF	
CC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)c1	150537683	DFEYLEJPVYHCDP-NZKHRDNMSA-N	854.962	3.455	0	1	KGAF	
Cc1cc(N)ncc1-n1c([C@@H](Nc2nc(N)nc(N)c2C#N)C2CC2)nc2c(Cl)ccc(Cl)c2c1=O	220874893	XPRIOGDYXUTIAO-KRWDZBQOSA-N	523.388	3.367	0	1	KGAF	
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	252603268	FPRYYLFGRJZXPA-DYGJUWTOSA-N	616.670	3.308	0	1	KGAF	
COc1cc(/C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	255255809	OQQLWHSEFACXNN-KBPWEXCUSA-N	712.833	3.407	0	1	KGAF	
COC(=O)[C@H]1[C@@H](O)[C@@H](C)[C@@H](O)[C@@](C)(O)/C=C(\C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	257452279	JDECNKBYILMOLE-MWRPELLDSA-N	769.841	3.105	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]12C	299847453	DVSPGOWGVRQMND-MYUSQYHVSA-N	947.170	3.043	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2	299881841	OTGVZYXRZRMJEG-UCGXPXSYSA-N	543.753	3.166	0	1	KGAF	
COc1ccc(S(O)(O)[C@@H]2C[C@@H](C(=O)NC3(C=N)CC3)N(C(=O)C3(c4ccc(Cl)cn4)CNC3)C2)c(Cl)c1	584905197	FIOCGZWDGDSHLA-MJGOQNOKSA-N	582.510	3.316	0	1	KGAF	in-vitro
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)ccc3[nH]2)c1	586937046	VMJQKTHIBPLNTD-UHFFFAOYSA-N	549.701	3.287	0	1	KGAF	
COc1cc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1F	586938325	WNSJVPBHXGYSFE-SFHVURJKSA-N	527.626	3.213	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205219	NWEOFWLQMDRQAB-TYFXEQRTSA-N	546.628	3.288	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2ccccn2)(c2ccc(Br)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282549	PDMAOFIBJKGJOB-NDEKLWFNSA-N	692.515	3.192	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCc4cc(Br)cc(Br)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286867	PFOWEORGNQDQEL-YXJWJIDTSA-N	706.336	3.263	0	1	KGAF	
CC(C)(Br)[C@]1(c2ccc(F)c(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290298	JFKPADKPSNPSQH-QULIRHMPSA-N	679.463	3.243	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1SC(F)(F)F	587290396	VELCEYHSECSJFF-ZIUHAGMFSA-N	652.596	3.258	0	1	KGAF	
CC(C)CCOc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587306089	DRRDHFPMIFDMRU-HJSWHDQHSA-N	622.667	3.236	0	1	KGAF	
Cc1ccc(C)c([C@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587319343	NQBDAOOCIIPZHA-VXUDEVRBSA-N	670.667	3.155	0	1	KGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587845004	QCFWBJPMSAAECQ-IHBAPIKQSA-N	523.833	3.257	0	1	KGAF	
COC(=O)CCC[C@@]1(c2ccccc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963688700	UQPPPFXEGLQWTK-JCGRVDTESA-N	516.594	3.306	0	1	KGAF	
C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12	1772623463	ABYTXWHZRDCHFV-SANMLTNESA-N	609.749	3.068	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(O)nc2ccccc2c1=O)C(C)C)C(=O)O	2356702848	WEBDYYQPNJARBQ-VUHWMDJISA-N	561.639	3.124	0	1	KGAF	
O=C(Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)C3CCC3)C2)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1	61942910	FLCKCEIZVDBINY-XMMPIXPASA-N	532.641	3.317	0	3	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	66156282	ZRKVOTAGVGLVGH-BALWLHIASA-N	617.746	3.037	0	3	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1C	13677761	SMTPLKRKLRVDQP-IGKIAQTJSA-N	511.626	3.035	0	1	KGAF	
CS(=O)(=O)c1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)CC1	14969540	HADDJWUKDPCVQU-UHFFFAOYSA-N	548.547	3.417	0	1	KGAF	
CCO/C(O)=C1\C(COCCNC(=O)c2ccc(=O)[nH]c2)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	27648105	VPFSUHBKTYEFMO-WWCBRRATSA-N	529.977	3.266	0	1	KGAF	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1cccc(CO[N+](=O)[O-])c1	27856317	JQGICIAQDGHOMQ-VIESYXDISA-N	539.581	3.131	0	1	KGAF	
O=C(CN1CCN(C(=O)CCCCN2CCN(Cc3ccccc3)CC2)CC1)Nc1ccccc1Cl	28646853	VPPAZWIJDJFUNJ-UHFFFAOYSA-N	512.098	3.411	0	1	KGAF	
C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@]1(=O)OCC[C@H](c3ccc(F)c(F)c3)O1)O[C@H]2n1cnc2c(N)ncnc21	28710279	XDAGKCNKVRBFPH-FPGVIEJPSA-N	539.388	3.181	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CN1CCC=C(C(=O)O)C1	29348128	WXYVXGHRVDKEIK-IMKBVMFZSA-N	710.828	3.430	0	1	KGAF	
CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C	29551173	OEXZXTUGINCGCT-VSKRKVRLSA-N	555.619	3.406	0	1	KGAF	
CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](N)CF)cc(N(C)C[C@@H]2C[C@H]2C)n1	44086539	SPKBGXFBJNXHQG-BWPZPKMVSA-N	555.667	3.264	0	1	KGAF	
CC[C@H](O)CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1	44430493	ZCSAEXQMBRAALO-NKKJXINNSA-N	533.716	3.192	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(=O)COC)CC3)cc(-c3ccccc3)n2)CC1	49762935	IHQCKUDRSVXBPN-NDEPHWFRSA-N	681.787	3.057	0	1	KGAF	
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	72120285	OZVBMTJYIDMWIL-IMBFCSHNSA-N	654.606	3.193	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(Br)cc1)C(=O)OC1CCCCC1	72147816	HFTPPZHODJLJRH-WMHSNBSXSA-N	648.419	3.343	0	1	KGAF	
CC[C@]12C=CCN3CC[C@@]4(c5cc(Br)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)[C@@H]1O)[C@@H]32	82185950	KLFLRQCBHNVDIF-PXZKFQQASA-N	679.612	3.042	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C	95680256	WKEXGOGKUVDBJI-BUEREQSYSA-N	524.662	3.453	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1	95901952	CRNISVWSFUFTQR-NZIYMESCSA-N	556.612	3.336	0	1	KGAF	
CCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4ccc(N5C(=O)NC(=O)C5(C)C)cc4C)CC3)C(=O)N2)CC1	114704096	VUEAIYMRKDTCQF-UHFFFAOYSA-N	571.744	3.281	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cccc(Cl)n3)CC2)C1	118805852	CQYBEJRPYMDIOE-UHFFFAOYSA-N	501.982	3.099	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@@]13C[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)C(C)(C)O3	141862843	WNVNFNRMEDUIMJ-WTDCVXMASA-N	574.623	3.164	0	1	KGAF	
CCOC(=O)Cc1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586935182	GNIOEZAELUKLCC-JOCHJYFZSA-N	565.700	3.171	0	1	KGAF	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(=O)(=O)O)cc4[nH]2)cn3C2CC2)CC1	587172644	IZGVCGXESVWTAT-UHFFFAOYSA-N	511.579	3.407	0	1	KGAF	
C[C@H](Oc1cccc(C(F)(F)F)c1)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288079	DRXJTXCCJNXFNO-QMHUCTJJSA-N	648.583	3.141	0	1	KGAF	
O=C(O)c1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c(F)c1	587289888	GWPZDEJAJDRVFN-GVIVXNPMSA-N	660.603	3.142	0	1	KGAF	
Cn1nc(C(F)(F)F)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1Oc1ccccc1	587290392	VBRKNLRZFWASDZ-RFMAXCKWSA-N	686.592	3.182	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(Cl)[nH]c4cccc(I)c24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587295079	PMJVSGQDZLVBMV-OVBHHPBASA-N	721.884	3.377	0	1	KGAF	
Cc1ccc([C@]2(c3oc4ccccc4c3N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587299631	XMLPRZNZXXLIMN-UBKJKYHKSA-N	667.667	3.477	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC	587737383	XFXNVXGCRWVHPJ-SFDCACGMSA-N	535.345	3.370	0	1	KGAF	
COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C	963142928	LQUHJCYJINUOAH-XAPDGSRCSA-N	511.597	3.157	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1cn(-c2ccc(F)c(Cl)c2)nn1	963687916	PNJBCHGAKDRFDJ-ZKMPZPQNSA-N	535.963	3.263	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCCSc1cccc2ccccc12)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O	1772621495	DRNHFFJUNWLGKR-IMKBVMFZSA-N	784.037	3.351	0	1	KGAF	
CN(C)[S@](C)(=O)=Nc1ccc(-c2ccc(-c3[nH]c4nc(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc-4cc3Cl)cc2)nc1	1772621856	KMQPBJLWKJUVCL-XTIPLMOPSA-N	571.059	3.404	0	1	KGAF	
C[C@H]1CN(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5c(S(=O)(=O)O)cccc5c4S(=O)(=O)O)n(C)c3)n(C)c2)C[C@H](C)O1	1857538129	SYSMWBNYPFGNPV-IRXDYDNUSA-N	688.741	3.156	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1	1857543015	RNGWYOLIWUDYEX-FQEVSTJZSA-N	566.861	3.495	0	1	KGAF	
CN[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	2356324530	JJEUMQYBLIJFIN-XMDRUOKISA-N	857.195	3.200	0	1	KGAF	
CC(C)C(=O)CC[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35[C@@H](O)C[C@@]12C	2356570942	APNOBRRKGDSVMK-JAVYUMDESA-N	636.867	3.194	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@@H](C4(c5ccccc5)CCCCC4)C=C[C@@]32C(=O)O)ccc1O	2356825896	HGDFDLGZKWZKNO-RVCIIOLXSA-N	823.896	3.457	0	1	KGAF	
CC(C)[C@@H](NC(=O)Cn1c(-c2ccc(NC=O)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F	26019248	ZMIQNEVLGYPSPU-JOCHJYFZSA-N	573.528	3.500	0	1	KGAF	
CC(=O)N1CCC[C@H]1C(=O)NCCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)O	26983143	SXKYEZPKHTUHRD-JVVMDBNWSA-N	635.806	3.498	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	28948611	AQZJWNRBWQVAFP-IAGOWNOFSA-N	508.069	3.285	0	1	KGAF	
Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4cccnc4)cc3F)c12	29040574	VONPMQHGBZMIQD-UHFFFAOYSA-N	505.554	3.243	0	1	KGAF	
CN1CCN(c2ncccc2C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)CC1	45338973	ZFKXAKPKXYRPGV-UHFFFAOYSA-N	525.588	3.275	0	1	KGAF	
O=C1OCCCN1c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12	58582579	WWFFMRLAZZWKBK-UHFFFAOYSA-N	537.573	3.437	0	1	KGAF	
CC(C)C[C@@H]1O[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](O)[C@H](O)[C@H]1O	72116345	RQTDEOMWFUYHTD-LSPSMKDCSA-N	562.744	3.482	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1	72142622	ICZPJFGVMHFQHA-CAVYSCNFSA-N	512.654	3.219	0	1	KGAF	
CCOC(=O)CN1CCN(c2nc(NCc3c(F)cccc3F)c3cc(OC)c(OC)cc3n2)CC1	82128971	BLKNHFUGCXPIJY-UHFFFAOYSA-N	501.534	3.222	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1	82236115	KWHCJVRCUAPULI-DQEYMECFSA-N	506.647	3.008	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC	82236956	MOGBAMVRAHHUFY-YADHBBJMSA-N	525.115	3.109	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccccc1	82237063	NVGJONLVHMQLJH-DQEYMECFSA-N	527.065	3.353	0	1	KGAF	
COc1cc(C[C@@H]2COC(=O)[C@H]2Cc2cc(OC)c(O)c([C@@H](CO)C(=O)c3ccc(O)c(OC)c3)c2)ccc1O	85737932	CXFUYRRLYOTRBZ-RZUBCFFCSA-N	552.576	3.362	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C	95688627	UCVRUKRGUKDLJG-LLJLJFOGSA-N	515.582	3.057	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95834522	DFBAPZSNBAKQTL-PBDKAQRYSA-N	619.737	3.476	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O	95855861	ZZJXJNRFUIXODW-SWYRRKHMSA-N	585.748	3.399	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1	95900822	OKSBXXIUCLCGOM-YXOQKGKWSA-N	515.006	3.406	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)OC	96941656	SMRZSBGSDZHBEB-LUNYUNNKSA-N	777.050	3.209	0	1	KGAF	
CC[C@@H]1CCC[C@H](C2(OC(=O)N3C[C@@H]4CC[C@@H](C3)N4CCO)CC2)N1S(=O)(=O)c1ccc(F)c(F)c1	101097259	XWKRTKOWMQDAIK-GKAYAJSDSA-N	527.634	3.097	0	1	KGAF	
CS(=O)(=O)N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1	101469856	IHQQQWLUGXQOPI-IYBDPMFKSA-N	521.594	3.472	0	1	KGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	104368237	NVUBBMLQKYXZNC-XYHYBEPMSA-N	543.064	3.347	0	1	KGAF	
Nc1nc(N)c2c(OCC3CCN(C(=O)c4cccc(I)c4)CC3)cccc2n1	115352395	LWSXLHSNXPRZQS-UHFFFAOYSA-N	503.344	3.330	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc(F)cc2)CC1	141016055	IJLQDSPCSRBRPZ-RCZVLFRGSA-N	518.674	3.481	0	1	KGAF	
COc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3[C@@H](c3c(O)cc(O)c4c3O[C@H](c3cc(O)c(OC)c(O)c3)[C@H](O)C4)[C@@H]2O)cc1O	164582349	ISROEXZIVCZASE-VUGKQVTMSA-N	638.578	3.012	0	1	KGAF	
CN(C)CCNC(=O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1	206937899	BUFAZLRKDOFTLN-HSZRJFAPSA-N	545.585	3.425	0	1	KGAF	
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)[C@H](CO)[C@@H](c2ccc(O)c(CO)c2)O3)ccc1O	238735652	ZKBZZOUBKBLDJG-LYZVBOMBSA-N	536.577	3.391	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O	238745094	YBVKMVCZNISULF-BPVDGSMASA-N	652.693	3.429	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O	255219496	IHCHSKWJBBWPMX-HBOQMNHDSA-N	686.847	3.157	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	299874937	CEZCEXABGXDNSN-IDSWSEBSSA-N	551.684	3.497	0	1	KGAF	
Cn1c2c(c3cc(Br)ccc31)CCC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282873	BWCOJVWHESCWBZ-DPLHRRMOSA-N	694.531	3.382	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccnc2-c2ccc(Cl)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283785	CDYOCVFFKOBZCH-JUWHKGNFSA-N	634.037	3.353	0	1	KGAF	
C[C@@]1(c2ccccc2OCc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305499	FIIBFRPAARZAEH-CBECFOCPSA-N	642.657	3.390	0	1	KGAF	
Cn1nc(CSc2ccccc2)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1Cl	587312466	APTSOAIJYQYZDY-XBAMPFPCSA-N	683.135	3.316	0	1	KGAF	
Cc1cc(O)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O	587360788	WKDCGNQDOQNEAP-LCEMZNJYSA-N	644.604	3.304	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC	587756305	CZOOLWOTOPNMEJ-YEBMWUKDSA-N	547.381	3.240	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(Br)ccc4O)CC3)cc21	653699401	HZQOQUAYXWXADG-UHFFFAOYSA-N	518.339	3.289	0	1	KGAF	
COc1cc([C@@]2(C[C@@H](C)CC(=O)O)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)ccc1C	962048232	XGTICLZGWMHGDJ-SLEFQXGQSA-N	601.700	3.440	0	1	KGAF	
CCOC(=O)[C@@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21	962907137	ZZBAAVHCGGCKGG-WVFSIPRWSA-N	525.562	3.370	0	1	KGAF	
COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	1772625195	BJHNQVPQSSRZJW-LPKQAODOSA-N	629.085	3.282	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	1772643710	YAIAWMFLZPVXBW-CUPLHUALSA-N	518.702	3.341	0	1	KGAF	
CN1CCC=C[C@H](OCCNCC(F)(F)CO)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O	1857564066	YPGGZUGPMNIWFH-FWXFDWGZSA-N	838.415	3.360	0	1	KGAF	
CC(=C[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N1C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H]1C	2356334733	MKLRYAAAEOCPFI-KLEIYGSUSA-N	641.547	3.008	0	1	KGAF	
COC(=O)[C@@]1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@@]5(C(=O)O)CC[C@@]43C)[C@]2(C)C[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356385634	SQWIIRMYXCLTGU-OYCKMBTOSA-N	678.860	3.182	0	1	KGAF	
CC(C)=CCc1cc([C@@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)ccc1O	2356405709	BPXZDMDUBWPVLG-MNDCOWMGSA-N	570.635	3.350	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C[C@@H]3[C@@H](C(=O)[C@@]1(C)[C@@H]1CC[C@]4(C)C(=CC(=O)O[C@@H]4c4ccoc4)[C@@]13O)[C@@H]2OC(C)=O	2356441680	BACFPJKYNKORNP-OMSNMIFZSA-N	526.582	3.307	0	1	KGAF	
COC(C)(C)[C@@H]1O[C@]23O[C@@H]1C[C@H](C)[C@@H]2[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O	2356486380	PMHQEEVEMWGOAI-DFTFUDGPSA-N	664.877	3.136	0	1	KGAF	
CCC(O)=C1C(=O)O[C@H](c2ccoc2)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34O[C@@]5(C)O[C@]3([C@H]12)[C@H](OC(C)=O)[C@]1(O)[C@H](OC(=O)C(C)C)[C@@]2(C)C[C@@]1(O5)[C@]4(C)[C@@H]2CC(=O)OC	2356529807	SQOQPYMECDYHFH-KBTGIGMVSA-N	844.860	3.420	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C1=O	2356782213	DCVKMHYVPXIXEH-FATQYQBQSA-N	729.919	3.268	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	100367024	CBULECKJAZQIBE-KHCICDEESA-N	585.645	3.437	0	3	KGAF	
O=C(Nc1ccc(N2CCOCC2=O)cc1)c1cc(CO)n(Cc2cc(-c3ccc(Cl)s3)on2)n1	3961486	FQRGFMDCLSIWKO-UHFFFAOYSA-N	513.963	3.409	0	1	KGAF	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3C[C@@H]2CC(N)=O)c2ccc(C)cc2)cc1	13677335	JUJUCUQAMNQELN-XMMPIXPASA-N	521.639	3.418	0	1	KGAF	
CC1(C)OC[C@H]([C@H](OC(=O)/C=C/C(F)(F)F)[C@@H](OC(=O)/C=C/C(F)(F)F)[C@H]2COC(C)(C)O2)O1	28004068	IVTXKYHSUJUVPP-PPJDWGDASA-N	506.392	3.350	0	1	KGAF	
CCC[C@@]1(O)CCO[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)C1	28098817	BAFUJFOZQTUAIK-UIRWWBRLSA-N	576.756	3.141	0	1	KGAF	
CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O	28386863	BOXKSUJUMGYENC-VVMVZBAXSA-N	535.563	3.159	0	1	KGAF	
CCCCC[C@H](NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)N[C@@H](CCC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1	28528920	PVQNEPRTDDNIEP-ZHTHUIBPSA-N	701.862	3.295	0	1	KGAF	
CO[C@@H]1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1	28817190	UEGFAJFCHWZVEB-XMMPIXPASA-N	500.582	3.430	0	1	KGAF	
CN(C)CCNC(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43554200	NRADUZCEAWOTPI-QPKAUWPPSA-N	508.729	3.001	0	1	KGAF	biogenic
CC(=O)NCSC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1CN=C(c2ccccc2F)c2ccccc2N1C	43888688	SBZYUWXWVROSHB-CVDCTZTESA-N	557.692	3.318	0	1	KGAF	
CC(C)[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1	45356243	BDQXBSNRBLBQLN-GOTSBHOMSA-N	506.607	3.378	0	1	KGAF	
CC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C(C)C	64540271	XESKRTWBOYRKRZ-KXWMSWDWSA-N	614.743	3.379	0	1	KGAF	
Cc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)N[C@H]3CCCCNC3=O)co2)cc1	82071378	AGIOZPILMVJVAR-JTHBVZDNSA-N	506.628	3.467	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1	82166248	NMPVJPUASUIDBT-RRPNLBNLSA-N	520.674	3.398	0	1	KGAF	
CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	82182449	CADDKZQUDUOEKM-DEOSSOPVSA-N	541.693	3.075	0	1	KGAF	
CO[C@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc5c(c4)C[C@@H](C(C)C)O5)c(=O)oc3c2C)OC1(C)C	83920767	YNRLZXZXAKJHIR-PUGACXKFSA-N	612.632	3.372	0	1	KGAF	in-vitro
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CCOCC1)CC31CN(C(=O)c2cccc(F)c2)C1	95661665	HLDQNVCEEGUGNJ-RUZDIDTESA-N	507.606	3.495	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1	95732292	QGQQAQHDJARTFG-RLSLOFABSA-N	520.692	3.298	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95822580	WRYDICZJHGTFEJ-LZJCXSABSA-N	569.659	3.258	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95822737	PNAJLPKSBCVWQH-VDWGHMIBSA-N	579.719	3.338	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2c(NC(=O)C3CC3)cccc2C1=O	95834579	DPCJYFXLXUKVAP-DGGJZMOXSA-N	550.077	3.229	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@@H](C)[C@H](OC)CN(C)C3=O)c1	95868027	CTXMNAKEZUVJQX-UETOGOEVSA-N	610.733	3.466	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCN3CCCCC3)CC[C@H]21	95891754	IAFVJPYOGKOLFQ-BKULYWANSA-N	540.686	3.373	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21	104450905	DCKWMGSPPWPPFH-JWQCQUIFSA-N	606.786	3.326	0	1	KGAF	
COc1cc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc(OC)c1	104480872	BXVWKLPYBQIQPR-VMPREFPWSA-N	575.662	3.475	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)Cc2cn(c3ccccc23)[C@]23C[C@H](NC1=O)C(=O)N1[C@@H](Cc4ccccc4)C(=O)N(c4ccccc42)[C@@H]13	161779196	OPQHNERZELMQDK-SDDYZPPISA-N	849.005	3.046	0	1	KGAF	
COc1ccc([C@@H](O)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@H](O)c4ccc(OC)cc4)s3)s2)cc1	169698212	TWANTEBAEHCOGA-FGZHOGPDSA-N	584.680	3.316	0	1	KGAF	
Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4cncc(N)c4)COC3)c(F)c2)no1	169710389	MEPBSYZELXUPLN-GFCCVEGCSA-N	569.956	3.392	0	1	KGAF	
Cc1nn(C)c(C)c1N(CC(F)(F)F)S(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1	199945227	DDXKXYFTXRXBNA-UHFFFAOYSA-N	508.570	3.266	0	1	KGAF	
O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2[C@@H]2C[C@@H]32)S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	253855567	VLSLCAFEPIBHBX-CBZNWHGESA-N	509.594	3.216	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)/C=C/c5ccccc5)[C@]5(C)[C@](O)([C@H](C)O)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O	255280815	XLVYFAXXHUCCDJ-JRGGURNQSA-N	961.152	3.463	0	1	KGAF	
CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	299877833	HYMOSHOSRIEMAC-CKUXNOBLSA-N	517.070	3.322	0	1	KGAF	
COc1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@@H]3O)[nH]c2n1	586913405	YUXAPIQODGCEQL-YOCYSXEGSA-N	567.683	3.364	0	1	KGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)C(C)C)cc1	586932506	GHXWJJPLMURODT-ZDUSSCGKSA-N	504.922	3.288	0	1	KGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(Br)cnc(Br)c4[nH]3)c2c1)N1CCOCC1	586956548	CVOYSCLCZQZVTQ-UHFFFAOYSA-N	569.235	3.425	0	1	KGAF	
CSc1sc(-c2nc3c(O)nc(O)nc3[nH]2)c(I)c1S(=O)(=O)C(C)C	587183172	SCGNETWALZHDLR-UHFFFAOYSA-N	512.376	3.001	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(CNC(=O)[C@H](C)Oc4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587224283	HWTXMPJHQHEGPT-IBGZPJMESA-N	560.636	3.245	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4cccc(Br)n4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287369	UCYUIGCNVSVHSU-VTGBGKJISA-N	678.488	3.462	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(C(F)(F)F)cc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288044	DKPQDBNRUDOESA-ABPSVTMWSA-N	669.399	3.419	0	1	KGAF	
Cc1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)o1	587313661	CTPHHFFXSYHQKA-BSDUCENWSA-N	602.592	3.206	0	1	KGAF	
CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1	587439290	UUCMHIXHGHDJPL-NTKDMRAZSA-N	503.555	3.280	0	1	KGAF	
O=C(O)[C@@H]1CCCC[C@H]1C[C@@]1(c2ccc(I)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963206463	PBVXDUVKHVIIJF-ZCNJGUKSSA-N	588.446	3.297	0	1	KGAF	
COc1cccc([C@]2(c3ccccc3CN3CCN(C)CC3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1	963529776	XWOBIBXHYOHWBF-FREGXXQWSA-N	501.627	3.347	0	1	KGAF	
CNc1ncc(-c2ccc(C(=O)NCc3nc4ccc(OC)cc4[nH]3)cc2)c(OCC2CCNCC2)n1	1772647405	GVSUOINWZZAADB-UHFFFAOYSA-N	501.591	3.379	0	1	KGAF	
CC1(C)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12	2356490978	BCNKILSUUHWRTG-CVZBNCGJSA-N	808.959	3.067	0	1	KGAF	
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	2356510698	IQMWCTKINYONEG-RGODFAACSA-N	595.612	3.108	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@@]4(C)[C@@H]3CC=C3[C@@H]5[C@H](C)[C@H](C)CC[C@@]5(C(=O)O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]34C)C2(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	2356533398	CRXRQFFODZQTFZ-AENSJKSTSA-N	764.994	3.200	0	1	KGAF	
COC(=O)[C@](C)(O)[C@](O)(C[C@H](C)CCC=C(C)CCCC(C)=CCCC1=CCN(CC(=O)O)C1=O)C(=O)OC	2356631213	UNARJTBOHKBFRP-YDTRGFDASA-N	551.677	3.317	0	1	KGAF	
CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)C[C@H](O)[C@@]1(C)O	2356695632	OSKAZZUZQORABG-RMWNFTABSA-N	659.817	3.276	0	1	KGAF	
CC1=CC=C[C@H](O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@@H](C(C)C)[C@H](C)C=CC(=O)NCC=C1	2356696839	VWMQPPPXWRFZID-SWYRRKHMSA-N	509.603	3.256	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	2356848928	PJUZKPOOVJIMHQ-WZOZYBMTSA-N	900.087	3.311	0	1	KGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C	36389016	FUEJKXRXWJISMK-LLHPUKMZSA-N	513.388	3.321	0	3	KGAF	
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	256073294	MYEJFUXQJGHEQK-CNJDTNEPSA-N	530.658	3.014	0	3	KGAF	in-vitro
Cc1noc(C)c1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1	3838295	IVBLVHSUXQCZKG-UHFFFAOYSA-N	578.626	3.480	0	1	KGAF	
CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)O	14958939	MAKUSAJTXWUWHK-DZQNVJDRSA-N	571.543	3.437	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2c1	26671992	WQMKRGQVCNMUGS-VYSQGZTMSA-N	670.855	3.092	0	1	KGAF	
CC[C@@H](CC(=O)O)N(C(=O)C(=O)O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1	26843365	FSLOOOOENSTQRF-GMAHTHKFSA-N	673.716	3.261	0	1	KGAF	
O=C(N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1	27211594	FORCEXNNBSDSEI-YAOOYPAMSA-N	566.614	3.473	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)O	27547920	OJTMLSFMMJZVBH-YCSIXTNKSA-N	527.703	3.357	0	1	KGAF	
CCCCCNC(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O	28756309	HCFCPJNPHOFKAO-QHCPKHFHSA-N	553.610	3.039	0	1	KGAF	
CCNC(=O)[C@H](CCN(C)Cc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1	28952333	HHCXTVSNSLXIJU-QFIPXVFZSA-N	506.569	3.195	0	1	KGAF	
C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccccc1)C(=O)N[C@H](Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1	34717958	KLTHRFBUGAHCDB-GSEMILKTSA-N	708.734	3.172	0	1	KGAF	
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cc5ccccc5s4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O	45338448	SYAMQOJQFQKMQT-JLMLEOCNSA-N	505.017	3.179	0	1	KGAF	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1	49037287	MJNLRXMOZWFUEW-PZJWPPBQSA-N	524.647	3.178	0	1	KGAF	
O=C(Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1	66074390	YKTYWHKSRXLXIJ-UHFFFAOYSA-N	511.022	3.344	0	1	KGAF	
Cc1ccc(Nc2nc3cc(C(=O)NCc4cccc(C(N)=O)c4)ccc3n2CCN2CCOCC2)cc1	82191430	CLRNJBQKKVSMKZ-UHFFFAOYSA-N	512.614	3.449	0	1	KGAF	
COc1ccc(NC(=S)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)cc1	95549423	HJFAXHMSROWVCO-JDXGNMNLSA-N	754.741	3.472	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1	95733314	AOAVRGNJVMAOBU-KHCICDEESA-N	516.664	3.101	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95771240	SFUGSXPFEQWGAS-HSFWNXDSSA-N	721.899	3.346	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccc1)O2	95823051	JOPAXEBPAKBGEG-DVHCVUMVSA-N	570.712	3.373	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](CC[C@]43C)[C@](C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]2[C@]1(C)O	95911570	URUKJKAHSHXWOF-MANQUXIOSA-N	520.707	3.118	0	1	KGAF	biogenic,in-vitro
COCCOCCOCC(=O)NCCN1CCN(c2nc(NCc3c(C)cccc3Cl)c3cc(OC)c(OC)cc3n2)CC1	105126729	YYTITJPMTYIGRH-UHFFFAOYSA-N	631.174	3.139	0	1	KGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)n2c1COCC2)c1ccccc1	146124416	DRIXQDSYPNJRSY-HTAPYJJXSA-N	510.616	3.038	0	1	KGAF	
CC(C)[C@H](N)C(=O)OCn1c(-c2ccc(F)c(C(F)(F)F)c2F)cs/c1=N\C(=O)Cc1csc2c1c(=O)n(C)c(=O)n2C	168935135	SHSSNEIQZDUKEK-LISNJYIYSA-N	645.632	3.280	0	1	KGAF	
CCS(=O)(=O)N1CCN(c2ccc(NC(=O)O[C@H](Cn3ccnc3)c3ccc(F)cc3)cc2)CC1	169352605	ARRHNUBWPABKMP-HSZRJFAPSA-N	501.584	3.484	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c3ccccc3)c3ccc(O)cc3)C(C)=C1C2(C)C	169373081	XKSMHFPSILYEIA-XMAPTGKNSA-N	869.917	3.441	0	1	KGAF	
CC#CCOc1cnc(C(=O)Nc2ccc3c(c2)[C@]2(CCOC(N)=N2)c2cc(Cl)nc(F)c2O3)cn1	219820425	SVWPGEUMPZVNFG-XMMPIXPASA-N	508.897	3.403	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@@H](CC(C)C)C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21	238738418	LLZKJMREUXHIRU-VOIKWJTDSA-N	647.817	3.037	0	1	KGAF	
CN[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1	253981596	ICZPJFGVMHFQHA-XCRWMPKNSA-N	512.654	3.219	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1	257524085	QOOMNXCRAXXTJZ-JHRUVFRTSA-N	678.816	3.186	0	1	KGAF	endogenous,in-man
CC(C)[C@@H]1C(=O)N2CCC[C@]2(O)[C@@H]2O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)CN21	261170648	SXABZWSEWJTRJP-VZNVMOHQSA-N	626.596	3.276	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc8c(cc7[nH]6)OCC(=O)N8)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906189	CRSDXRFXYLHBLA-PPZUFRJASA-N	607.704	3.291	0	1	KGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)C(C)C)cc1	586932158	BQHBAEPHFUHEGX-IBGZPJMESA-N	532.566	3.168	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(-c4ccccc4)cnc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289293	DWAXZCUORPTCGZ-QSPQLFMXSA-N	634.037	3.353	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccc(F)cc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293567	MVYBTENVRHAFFF-CYMJBIMMSA-N	616.594	3.443	0	1	KGAF	
Cc1cc2c(cc1C)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)[C@@H](c1ccc(N3CCCC3)c(O)c1)O2	587302372	NNHFUJBNTNSAQL-FYURNNGWSA-N	767.784	3.417	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1sccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1	587847784	YHSBJWXOHWARMJ-QUVROXSUSA-N	551.463	3.464	0	1	KGAF	
CN(C)C(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1	653850677	IIALFTYNTCYIML-UHFFFAOYSA-N	505.623	3.436	0	1	KGAF	
COc1cc2c(c(OC)c1OC)C1=CCC(=O)[C@@]3(C=C1[C@@H](NC(C)=O)CC2)c1ccccc1C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)N3C(C)=O	962042548	IRRYIYADTGEMOB-FTCJFVRHSA-N	736.822	3.033	0	1	KGAF	
Cc1ccc(S(=O)(=O)n2ccc([C@]3(CN4C(=O)c5ccccc5C4=O)N[C@H](C(=O)O)Cc4cc(F)ccc43)c2)cc1	962903442	UTHBBEGTXNUAJA-YZNIXAGQSA-N	573.602	3.311	0	1	KGAF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]3(c3ccccn3)C3CNC3)c(O)c2C(=O)O1	962936710	PXXIVCGZGLSDFI-JKPUKVINSA-N	547.995	3.157	0	1	KGAF	
CCOC(=O)[C@H](C1CCCC1)[C@@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963669404	VAJFTBSPWPXBOU-MGQBIDJDSA-N	508.615	3.303	0	1	KGAF	
CN(c1ccc(C2CCNCC2)nc1)c1ncc(C(F)(F)F)c(CCc2ccccc2[C@H](N)C(N)=O)n1	1772639008	VAWJJKQTZGOBGS-QHCPKHFHSA-N	513.568	3.396	0	1	KGAF	
CS(=O)(=O)N1CC[C@@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1	1772645782	LBFJPHVBMKFYAI-QGZVFWFLSA-N	531.496	3.333	0	1	KGAF	
CO[C@@H](C)CN1C(=O)c2c3c(c(O)c(=O)n2[C@]12CC[C@@H]1C[C@@H]12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772645976	DBVDNZRKBVBRKB-YZUGSMDSSA-N	515.969	3.118	0	1	KGAF	
O=C(O)CC1(NCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CCCCC1	1857556668	BOWAVBJONUXPRD-UHFFFAOYSA-N	500.571	3.020	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2nnc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1	1857634212	OCYWROAKLLQYKZ-UHFFFAOYSA-N	500.558	3.249	0	1	KGAF	
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)N1CCCN1C(=O)[C@@H]1CCCN1C(=O)N1CCCN1C(=O)[C@@H]1CCCN1C(=O)N1CCCN1C(=O)[C@@H]1CCCN1C(=O)N1CCCN1C(=O)OCc1ccccc1	1857761144	SZKXNBYGPAJSSX-ZQWQDMLBSA-N	989.145	3.273	0	1	KGAF	
CCCCC[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)C1(C)C	2356324738	KDCDMMXOSHLPFR-KGRAHGMMSA-N	598.785	3.225	0	1	KGAF	
CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@H]1[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C	2356379481	WTZRMMRIVFYQRE-FNJIGHLFSA-N	769.026	3.177	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O	2356478969	ZBSVQPVKCVFMBL-JTEKSXHGSA-N	587.721	3.329	0	1	KGAF	
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	2356541206	GHHJKYMMPLYQAF-ZGBKXNSBSA-N	568.586	3.223	0	1	KGAF	
COc1ccc(C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O[C@H]4CC[C@]5(C)C(=CC[C@@H]6[C@@H]5CC[C@]57[C@@H](OC)O[C@]8(C)[C@@H](C=C(C)C)[C@H](O)O[C@H](C[C@@H]65)[C@@H]78)C4)O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)cc1	2356580198	QHQXGHMCSYZYOX-APJGMUABSA-N	901.056	3.127	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)C[C@@H]4[C@]3(C)CC[C@]3(C)[C@H]([C@@]5(C)CC[C@H](C(C)(C)O)O5)[C@H](O)C[C@@]43C)C2(C)C)[C@H](OC(C)=O)[C@@H]1O	2356586438	ZZBMDTNGBMRRFC-JIJGSGSVSA-N	855.072	3.141	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@]45C(=O)O[C@@]6(C)[C@@H]4[C@@H](C[C@@H]35)O[C@@]63C[C@H](C)C(C)(C)O3)[C@@]2(C)C[C@@H]1O	2356595809	UDTUCBFWPTUFIN-KECXTOCTSA-N	532.674	3.354	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@]2(COC(=O)c3ccccn3)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@]23C[C@H]1C(C)(C)O3	2356598265	LBABJNNECHAMDZ-ZHKVFAMGSA-N	595.645	3.282	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)OC(=O)C(=CC[C@@H]43)[C@H]56)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1	2356639435	PUKRXQDEPWUWRC-WNWPOVHHSA-N	792.916	3.213	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](Oc2ccc3c4c([nH]c3c2)[C@]2(C)[C@H](CC[C@@H]3C(C)(C)C(=O)CC[C@@]32C)C4)O[C@@H]1CO	2356669518	FUXXSLGUPZHAHG-FMQNQDEWSA-N	527.658	3.236	0	1	KGAF	
CC(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(C)=O)c([C@@H]4O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c3o2)cc1	2356733642	LOJIVXZPUZDTEA-OAWMFSGNSA-N	626.567	3.271	0	1	KGAF	
CS(=O)(=O)c1ccc(CN2CCN3C(C(=O)Nc4cccc(OC(F)(F)F)c4)=COC3=NC2=O)cc1	205234775	HDMCPAIUJWPSQY-UHFFFAOYSA-N	524.477	3.093	0	3	KGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)c4ccc(N(C)C)cc4)C[C@H]2C(=O)N3)c(OC)c1	3838538	ZMAAABGTWWSFLO-VWLOTQADSA-N	514.582	3.356	0	1	KGAF	biogenic
CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C	26482410	IHHAXMCDSKPMPT-CUTTXCQYSA-N	696.890	3.151	0	1	KGAF	
CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)NCc1ccccc1	27182242	WUTZEFVLPXWPIQ-GSDHBNRESA-N	566.699	3.044	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1	27522842	DBYNXNHZNXGNOG-YVNNRUMDSA-N	669.933	3.417	0	1	KGAF	
CC[C@@H](C(=O)N[C@H](/C=C/C(=O)OC1CCCCCC1)C[C@@H]1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O	27523118	IVUMOCRARNJXHB-XSAOTLCTSA-N	581.670	3.181	0	1	KGAF	
COP(=O)(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC	27626973	KYPJHOXMTZIWER-MNPDLOSFSA-N	591.642	3.201	0	1	KGAF	
CC(C)N(CCNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)S(=O)(=O)N(C)C)C(C)C	28332712	HEXYYUCZTBGJCE-AREMUKBSSA-N	544.718	3.411	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CCO	49672489	KLRKDOAZOTXYQB-IFUGWHCZSA-N	629.758	3.308	0	1	KGAF	
CO[C@@H](C(=O)N[C@@H]1CC[C@@H](C(=O)OCCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C	70463004	WKYUOBCNOYWECQ-DMKYWBPKSA-N	598.822	3.360	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CC(C)C)C(=O)N2	82165229	AUGZEVKLEDMUFN-FBILRYNDSA-N	510.679	3.286	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1)OCc1ccccc1	82208283	KTFPGPULCXXKSU-PFBJBMPXSA-N	537.657	3.329	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	82211810	WEKBKUUVHZUQMW-KKUQBAQOSA-N	543.705	3.330	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C	95686857	FGZVYTDOFXFLTK-RHGYRFJNSA-N	530.597	3.449	0	1	KGAF	
CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95832875	ZOEMVRGQCOXOOR-SMTRIPRVSA-N	527.728	3.195	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O	95833505	FNAAMGRZYPAMNF-BVFVYWQFSA-N	556.660	3.374	0	1	KGAF	
COc1cc2c(cc1Cc1ccccc1)cc(NCc1c(COP(=O)(O)O)cnc(C)c1O)c(=O)n2O	98207822	XUOFFKSMLSNCMV-UHFFFAOYSA-N	527.470	3.469	0	1	KGAF	in-vitro
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(Br)ccc2F)CC1	104213924	BYUAFDSCQZPNLQ-NOZRDPDXSA-N	546.485	3.500	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1	104284788	UNRXPCNHBYPVAY-NOZRDPDXSA-N	501.027	3.203	0	1	KGAF	
O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4cnccn4)cc3)CC2)C1	138540642	NQVFARZMEKKTRH-HXUWFJFHSA-N	521.021	3.112	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349336	WMCAEQASQDNTCO-HDODHIAFSA-N	796.917	3.456	0	1	KGAF	
CC(=O)c1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)cc1	150568284	DJKJNQXZDZNJFO-NZKHRDNMSA-N	854.962	3.455	0	1	KGAF	
CN(CC(F)F)C(=O)c1cccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1	222081115	XIDAXRQNGGIRTI-HXUWFJFHSA-N	656.677	3.113	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cccc(S(N)(=O)=O)c3[nH]2)CC1	586925713	JIQFRIWSZRMVEH-UHFFFAOYSA-N	520.633	3.051	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CSc5nc(O)cc(O)n5)[nH]c4c3)cc2)CC1	586966292	DWFDILNAQZRKIJ-UHFFFAOYSA-N	505.604	3.056	0	1	KGAF	
C[C@@H](CC(=O)O)C[C@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281193	AJPWWIJYWPVKOE-PSRCZYJKSA-N	701.519	3.055	0	1	KGAF	
C[C@@]1(c2ccc(Br)c(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282687	OOTQGIGWSRYFIV-OQTUKKHTSA-N	649.874	3.227	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2cccnc2)(c2cccc(Cl)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287718	YVQVYRTZCZAOHU-QVOCDDILSA-N	648.064	3.083	0	1	KGAF	
COc1cccc([C@@]2(c3cc(I)ccc3NC(C)=O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587291694	AVEKUSHNJUJXMK-ITMWZBJBSA-N	811.578	3.411	0	1	KGAF	
CCc1ccc([C@@]2(C(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587310841	MHISEPVWNMTLQX-NSBDNBHFSA-N	592.641	3.010	0	1	KGAF	
Cc1ccccc1[C@@]1(C(C)(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312054	ZHEUOWIDKYEQLY-PMZIPTTOSA-N	592.641	3.146	0	1	KGAF	
CSc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Cl)c1	587314767	MUJQWDRCTKZQGN-CTQXOZRDSA-N	617.072	3.187	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@H]1C(=O)OC	587473916	AHFCZTROVQEBPV-MUAVYFROSA-N	551.596	3.166	0	1	KGAF	
Cc1ccc(CO[P@@](=O)(NCc2ccccc2)OC[C@H]2O[C@@H](n3cc(F)c(O)nc3=O)C[C@@H]2O)cc1	653887547	PDSHWQLVEZYJSF-CBRVWVTRSA-N	519.466	3.176	0	1	KGAF	
CC(C)(C)OC(=O)NCCS(=O)(=O)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1	963227112	MIBLREHCJAEZPY-GOTSBHOMSA-N	511.600	3.222	0	1	KGAF	
CON1C(=O)[C@@]2(C[C@@H]3N=C([C@](C)(O)C[C@@H](C)[C@@]45O[N@]4[C@H]4C[C@@]6(C(=O)N(OC)c7ccccc76)[C@H]6C[C@@H]5[C@@H]4CO6)[C@@H]4C[C@H]2OC[C@H]34)c2ccccc21	1857626644	QNSZKXIWPRPXNZ-FZXLOVQNSA-N	696.801	3.455	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(O)c(c2)C=CNC1=O	1857628573	AAEXBEQXHOMNGV-PWPQAPQNSA-N	573.694	3.026	0	1	KGAF	
O=C(O)[C@H]1[C@H](C[C@]23CCCC[C@@H]2CNc2ccccc23)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1	2356360859	QACGLJPBVFFDEW-LQOZUCNYSA-N	782.847	3.131	0	1	KGAF	
C[C@H]1[C@]2(O[C@H]3C=C4[C@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@@]4(C)[C@]31O)C[C@H]1CC[C@H]3C4=C[C@H]5O[C@]6(O[C@@](C)(CO)C[C@H]6C)[C@@H](O)[C@@]5(O)[C@@]4(C)[C@@H](O)C[C@H]3[C@@]1(C)C8)O[C@](C)(CO)C[C@@H]2O	2356403224	CMSVQVJAHCFCON-OOAASQCXSA-N	945.204	3.382	0	1	KGAF	
CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	2356413407	BHSVDQVFIJKLMO-MMRSEIMHSA-N	784.860	3.081	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@H]3CC[C@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@@]4(C)[C@H](C6=CC(=O)OC6)CC[C@@]54O)C3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	2356448211	UMPSALOXRRADAP-VDYJZXDFSA-N	742.859	3.416	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@H]3CC[C@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@@]54O)C3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	2356448212	UMPSALOXRRADAP-WRLQBNKESA-N	742.859	3.416	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H]2[C@H](C)c3ccoc3C[C@@H]2[C@]2(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@]2(O)[C@@H]1OC(=O)c1ccccc1	2356539906	FQVIARFFWPPJGL-BBBFEACSSA-N	526.582	3.326	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]34C)C2(C)C)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	2356632504	LZWQMJKDWBMYDJ-TVIXQYNESA-N	809.003	3.063	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356730049	BWYZQULZQRITFO-WTOCPUKLSA-N	631.818	3.370	0	1	KGAF	
C[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356822262	FTOTVNJFGHCOCZ-YTHGCTBOSA-N	536.754	3.063	0	1	KGAF	
C[C@H](CCC(=O)N[C@H](CCC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356854671	RREHMGJXGBNQTM-NCRANBQPSA-N	520.711	3.228	0	1	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@H](Nc2ncnc3nc[nH]c23)[C@@H](O)[C@@H]1O	263591302	VCEWFFSOGKSWLL-LWBBDCBDSA-N	575.755	3.170	0	3	KGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCN1CCOCC1	770429	ZCXYLPXOGXWGKA-ZCYQVOJMSA-N	562.461	3.405	0	1	KGAF	
N=C(NO)c1cccc(/C(=C(/F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n2cccn2)c1	13487208	QINAPCRWGCPUAF-FCQUAONHSA-N	520.546	3.327	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2CCO[C@@H]21	14943077	UADOOGITMYZIDM-QHVVJTBISA-N	557.732	3.037	0	1	KGAF	
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	15954465	DLUFNOJYSADUGZ-FGZHOGPDSA-N	514.623	3.068	0	1	KGAF	biogenic
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	26664090	QWAXKHKRTORLEM-AZFKVOMOSA-N	670.855	3.092	0	1	KGAF	fda
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)O	26668819	ZUFLKCVDEABOFS-FWEHEUNISA-N	645.823	3.207	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(COC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	26723737	OGVAWJRDQDFXSM-JTZWRHFGSA-N	638.762	3.071	0	1	KGAF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	28102133	MTEYIGBTTNVDSH-IARZGTGTSA-N	587.673	3.436	0	1	KGAF	
O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21	29134895	MKFWQEUQWJHBMY-CIRSMKIJSA-N	580.494	3.301	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)CCNC2=O)cc1	29488180	GSEOUHKVJXZNML-OZMWCSAGSA-N	605.732	3.408	0	1	KGAF	
Cc1cccc(-c2ncc(NCc3cccc4cccnc34)c(=O)n2CC(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nccs2)c1	38391845	BWWLNFRQHXSLCW-DEOSSOPVSA-N	623.743	3.466	0	1	KGAF	in-vitro
CCCCc1c(OC)cc(OC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	43068008	SPFMCCGDSGOJMP-UHFFFAOYSA-N	544.674	3.285	0	1	KGAF	
CC(C)=CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	67906329	LRONDGZWCVNLRJ-WPMCRGPISA-N	578.787	3.073	0	1	KGAF	
COc1cc2nc(N3CCC(C(N)=O)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	82125393	UBILTEQNOQRMFI-UHFFFAOYSA-N	504.635	3.425	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	82165287	QACNNDDMZFYFTG-FVSDWULHSA-N	518.724	3.071	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1	95732113	QGQQAQHDJARTFG-ZYLNGJIFSA-N	520.692	3.298	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95853249	MGGWXKPPTWHTRQ-QLVXXPONSA-N	595.718	3.417	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2	104337202	QIPXIBKZTXFUNW-URLMMPGGSA-N	632.783	3.460	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3F)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104613341	GUFAATVDDAGQBS-VPUSJEBWSA-N	533.600	3.409	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)CSC(=S)c4ccccc4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105115233	MUTXNCSGSAVBQH-NRFANRHFSA-N	594.763	3.485	0	1	KGAF	
Cc1ccc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c(C)n1	118807585	HVQAEKFKXPJQLI-UHFFFAOYSA-N	510.606	3.454	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccccc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1	144613761	JQBLEZFAFVGRNY-JOCHJYFZSA-N	547.655	3.163	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349280	ZZWUQYGFPYGYRB-DVOKZMSXSA-N	798.933	3.248	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@](O)(Oc2cc(OC(C)=O)c3c(c2[C@@H]2C(=O)c4c(OC(C)=O)cc(OC(C)=O)cc4O[C@H]2c2ccc(OC(C)=O)cc2)O[C@@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O	169355944	KEOLTPMOTKTOSR-XEDQJJRVSA-N	972.858	3.189	0	1	KGAF	
COC(=O)C[C@H]1[C@]2(C)C[C@@]34O[C@@]5(C)O[C@@]6([C@H](OC(C)=O)[C@@]3(O)[C@@H]2OC(=O)C(C)C)[C@@H]2[C@@H](C(=O)C(C)C)C(=O)O[C@@H](c3ccoc3)[C@]2(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]6(O5)[C@]14C	169730486	WAABTQYXHWIWME-OUHLVRMISA-N	858.887	3.039	0	1	KGAF	
COc1c2c(c(C)c3c1[C@@H](OC(C)=O)[C@H]1[C@](C)(C[C@@H](O)[C@]45O[C@](OC)(CC[C@]14C)OC5(C)C)O3)COC2=O	200206125	LAWHMUYVIUCKNM-NOJKAEQMSA-N	532.586	3.475	0	1	KGAF	
CC[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O	200665932	FOCKVLFURVJJQP-YLDSVUATSA-N	668.880	3.463	0	1	KGAF	
CC(C)C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)cc1	206300804	SWCPUEOSXZSMHD-SXOMAYOGSA-N	500.643	3.334	0	1	KGAF	
CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2c1C(C)(C)CN2	221651320	YFDDPMICSSYHSW-UHFFFAOYSA-N	539.662	3.420	0	1	KGAF	
CC(=O)N(CCCN=c1c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2	254051325	RFCAXCSXCHJQAP-DNBXQQMDSA-N	509.658	3.409	0	1	KGAF	
Nc1ccc(Cl)cc1[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283071	BPDYQMRTVQBNTA-WVTCYKEDSA-N	648.064	3.075	0	1	KGAF	
COC(=O)c1cc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)ccc1Cl	587287225	WTMLAPUVCYUJQP-YOPJJWGNSA-N	681.046	3.337	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccccc1)c1ccc(CN2CCN(C)CC2)cc1	961776945	ANJVFHGKKIFVQV-VHYZKNOSSA-N	645.804	3.418	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1ccc(S(=O)(=O)CC2CCCC2)cc1	961779179	BBJBBOIJIWRFMS-RWSKJCERSA-N	603.741	3.432	0	1	KGAF	
O=C(NC(CO)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)C4CC4)c3)cc1OC2	1772627679	FWDPNAKFMLDRII-UHFFFAOYSA-N	519.529	3.124	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@@H]2OCCN[C@H]2c2ccc(C(F)(F)F)cc2)cc1F	1857763724	SOKFLWCZUBZWKW-IRXDYDNUSA-N	522.477	3.124	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O	2356540725	IQWOZPMCQYCQOS-CUOGVALMSA-N	661.844	3.379	0	1	KGAF	
OC[C@@H]1O[C@H](c2c(O)cc(C=Cc3ccc(O)cc3)c3c2O[C@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)[C@H](O)[C@H](O)[C@H]1O	2356655135	YOPYGGKAYWMQAB-ZHNJHJJKSA-N	616.619	3.166	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@H](C)O	2356759664	LMOADMWPBSXHHB-GKIPYDBJSA-N	689.939	3.365	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC2CCCCC2)CC[C@H]1CNC	2356811581	BFGKIIQJPWYHCF-HNDMZWGHSA-N	516.727	3.360	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2C4=CCNC(N)=C4[C@@H](CCc4ccc(O)cc4[C@@H]2CO)[C@@H]2CCC4=C[C@H](N)NC=C4C[C@H]2[C@@]1(C)O3	2356855909	RUNYRTOYGNKOMA-VHBXWPNFSA-N	820.940	3.491	0	1	KGAF	
CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1	95568521	PTYSEIXQUGUQSB-LJAQVGFWSA-N	610.781	3.363	0	3	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C[C@H]1O	15281101	JWWGJNWAIVRTMH-YVHASNINSA-N	596.725	3.357	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NCP(=O)(O)O	26654407	VMBLGPAYYKVWDU-GOTSBHOMSA-N	516.918	3.455	0	1	KGAF	
N=C(N)c1cccc(C(=O)N2Cc3ccc(O)cc3C[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1	26740451	PLMQGUCIDWXZIM-SANMLTNESA-N	569.643	3.196	0	1	KGAF	
N=C(N)c1cccc(C(=O)N2Cc3ccc(O)cc3C[C@@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1	26748893	PLMQGUCIDWXZIM-AREMUKBSSA-N	569.643	3.196	0	1	KGAF	
COc1ccc(CNc2nc(NC[C@@H](C)O)nc3c(NCc4ccc(OC)cc4)nc(NC[C@@H](C)O)nc23)cc1	27657431	MQUAVLQYYGKYCU-QZTJIDSGSA-N	548.648	3.247	0	1	KGAF	
CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCCCC(=O)O	28000907	CSFPMIPVKVIPJG-BJKOFHAPSA-N	541.693	3.187	0	1	KGAF	
C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@]1(=O)OCC[C@H](c3cc(F)cc(F)c3)O1)O[C@H]2n1cnc2c(N)ncnc21	28710283	KTAGZNBAJMXKRU-FPGVIEJPSA-N	539.388	3.181	0	1	KGAF	
CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O1	42852357	AMAHLTRORINZQV-WLXMOELSSA-N	521.658	3.088	0	1	KGAF	
CCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O	49778009	IVBOPPJGGLJNOB-GSDPDGKRSA-N	552.532	3.363	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CC[C@@H](O)C4)c3)nn2C[C@H](O)CN2CCC(c3ccccn3)CC2)C1	49780876	OYXMEFKTEQQIOT-JWQCQUIFSA-N	722.856	3.207	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]3C2)cc1	66105109	POMHDTPHPJIHMA-SITCREHQSA-N	576.712	3.192	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCC(C)(C)N(C)C	82084431	YPUVVAFMVLOJMW-QFIPXVFZSA-N	512.632	3.303	0	1	KGAF	
COc1ccc(NC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)cc1	82164584	NUNSMNYZBZZWIX-JDXGNMNLSA-N	738.673	3.307	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	82165284	QACNNDDMZFYFTG-PJXYCGMHSA-N	518.724	3.071	0	1	KGAF	
N=C(N)Nc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)NCc2ccccc2)cc1	95553231	GTHXWPXGWBGBTI-AFEGWXKPSA-N	662.839	3.186	0	1	KGAF	
CSCC[C@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CCCCCCNC1=O)C2=O	95608021	WJJUVGVTGRRHFV-BVMCXEQJSA-N	786.012	3.496	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O	95611267	ASIBWWHGDICUFM-IVDQXPDGSA-N	808.037	3.467	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95700503	PCSGEWQZRDBLKC-OWOAZTCBSA-N	598.697	3.130	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95836774	ZAXVHRFKUROQEE-VPYPWEPUSA-N	631.773	3.345	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95845978	OBYISRQTVLJVSP-FYQCMVGJSA-N	551.688	3.457	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2	95848226	ZINXVNZVRYRPDH-PONJGIIJSA-N	530.626	3.205	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O	95849497	NGHZCWRCBPRMGW-BUEREQSYSA-N	554.688	3.017	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2	95850398	DPHASUMHFAYXMZ-HKARXFIJSA-N	544.653	3.134	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1	95902003	IQCMSFSSZNINGU-VHGAITISSA-N	546.576	3.377	0	1	KGAF	
C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N(C)C[C@H]1OC[C@H](N)CO1)N1CCN(CCCc2ccccc2)C1=O	100824148	JPOFLPAPXHQXEJ-PJWZMHGESA-N	533.673	3.169	0	1	KGAF	
COC(=O)[C@@]1(CO)[C@@H](O)[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@]3(C(=O)OC)[C@H](O)C[C@]21C	138707629	HAEFCIYWHDNJEP-VPYCMTAPSA-N	562.744	3.389	0	1	KGAF	
CC[C@@H](Oc1nc(-c2cc(OC)c(OCCN3CCOCC3)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1	141859580	AVGXUNVNNIZQOV-HYBUGGRVSA-N	536.629	3.319	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	164254016	XEMPOLHLKCSTSP-LBNPDIFZSA-N	685.844	3.132	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169332756	GDWNAJGFHLZQOE-UWDVCQDISA-N	812.018	3.091	0	1	KGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(C#Cc2cccc(OCCF)c2)c1	207238820	ADXRXCZYDSDWJG-UHSQPCAPSA-N	578.685	3.480	0	1	KGAF	
CC[C@H](C)CNC(=O)C[P@](=O)(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	253856486	ZQDBBPUTYSTPQE-RBYFDUNASA-N	662.769	3.494	0	1	KGAF	
CC(=O)OC[C@H](C[C@@H](O)C=C(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4[C@@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C	255265098	SMIXWDJGSDWLEP-ANWMDZCASA-N	734.924	3.395	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	299874109	AVMSFJJWGCSKLS-MYKRZTLLSA-N	660.834	3.239	0	1	KGAF	
COC(=O)c1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2c1OC	586932353	NSWZMAKGZZIBLF-SFHVURJKSA-N	602.714	3.385	0	1	KGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1	586940103	IOAWVHRNCBLLDY-QHCPKHFHSA-N	640.705	3.436	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CNC(=O)CNC(=O)OCc5ccccc5)[nH]c4c3)cc2)CC1	587227391	LUYGBURWUCNYJQ-UHFFFAOYSA-N	583.693	3.148	0	1	KGAF	
CCc1ccc([C@]2([C@H]3CCCC[C@H]3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587318423	KAYPEQGPDSSJRY-JCZOMGHWSA-N	676.715	3.245	0	1	KGAF	
CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@]1([C@@]2(CO)CO2)N[C@H](C)Cc2ccc(F)c(Br)c21	587750042	REBTUVIBBPSXDO-ZMGAOOCLSA-N	614.597	3.303	0	1	KGAF	
CCN1C=C(C(=O)NCCC(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3	587769464	NOZWVERGEORMNH-SHZVTRLKSA-N	546.393	3.409	0	1	KGAF	
C[C@@H]1Cc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CN1S(C)(=O)=O	1772577226	BNECLYPVBLBWJE-CYBMUJFWSA-N	517.549	3.186	0	1	KGAF	
CC(C)(N[P@@](=O)(OC[C@@H](CO)CCn1cnc2c(O)nc(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1	1772606890	ZZIABAVPCUVNMC-QXYXWXPGSA-N	584.570	3.428	0	1	KGAF	
CON(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cl)ccc1O	1772623556	GKLBFIAMLMVKCM-SDHOMARFSA-N	589.133	3.468	0	1	KGAF	
CC1(CN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)COC1	1772627101	IZLNNEROZGAKBJ-UHFFFAOYSA-N	615.041	3.281	0	1	KGAF	
CC1=C[C@@H](O)C[C@@H](F)Cc2nc(co2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)C=CC(=O)NCC=C1	1857556677	DFSJQGCLWZVMOD-RXDWVTFVSA-N	531.625	3.303	0	1	KGAF	
CCCC[C@@H]1NC(=O)[C@H](CCCC)NC(=O)[C@@H](C(C)C)NCCOc2ccccc2C=CCNC1=O	1857743567	JIZFIIRIEBPVMX-SONWIMMPSA-N	500.684	3.173	0	1	KGAF	
C[C@@H](O)c1n[nH]c2c1CN(C1=Nc3c(C(N)=O)cccc3[C@@H](NCc3c(F)cccc3C(F)(F)F)N1)C2	1857757738	FWWMFBLDMYZUAD-XFNZEKPQSA-N	517.487	3.115	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OCNC[C@@H](C)O)c3)O2)cc(OC)c1O	2356294013	RSOLNRXNQGGUIZ-AQHINQPQSA-N	654.805	3.424	0	1	KGAF	
O=C(O)[C@H]1[C@H](C[C@@]23CCCC[C@@H]2CNc2ccccc23)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1	2356360861	QACGLJPBVFFDEW-WHTBZWKLSA-N	782.847	3.131	0	1	KGAF	
C[C@@H]([C@@H]1CCCCCN1C)[C@H]1C[C@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C	2356380931	WCAHATSIQRKZEP-JQRFPYFLSA-N	591.830	3.232	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@@]2(CC(=O)O)Cc2cc[nH]c(=N)c2)c1O	2356433173	ZMONTROSQXDAIK-GJXXQEFWSA-N	725.836	3.288	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@](CO)(O[C@H]2O[C@H](CO)[C@H](OC(=O)CCCCC(C)C)[C@@H](OC(=O)CCCCC(C)C)[C@@H]2OC(=O)CCCCC(C)C)[C@H](O)[C@@H]1O	2356489146	LSTSIOYSAFHODX-VSGQFPEPSA-N	762.931	3.477	0	1	KGAF	
CO[C@H]1C[C@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)[C@H](C)O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1	2356639897	IGPQJJFEKKAFBQ-WMYMQGFXSA-N	905.088	3.439	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]34C[C@@]35CC[C@@]3(C)[C@@H]([C@@H](C)CCC=C(C)CO)[C@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)[C@@H](O)[C@H](O)[C@H]1O	2356739552	JGDWBSJNGPNYBL-UFQOUCEWSA-N	678.904	3.478	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H](C)CC[C@@H](O)C(C)C)C[C@H](O)[C@@H]12	2356785637	ALKPRKLBADEUHM-VVYJQSCCSA-N	582.819	3.498	0	1	KGAF	
C[C@@H](CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356814076	BXGYARXZDLDHJA-PMTHWQKRSA-N	548.769	3.226	0	1	KGAF	
O=S(=O)(N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2cccc(F)c2)n1)c1ccc2ccccc2c1	2356822577	FWYYKAAAOFCVIM-VPBXCIAMSA-N	506.559	3.361	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2	777828	ALMWFKZDKGDOME-KAYWLYCHSA-N	546.668	3.339	0	1	KGAF	
CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	14942863	NYGTUPVXRQEYFU-IWQSBPKASA-N	609.855	3.007	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C	14943227	QVGOLNUEBCOLGS-QEGGNFSNSA-N	559.704	3.275	0	1	KGAF	
O=c1[nH]c2c(O)ccc(CCNCCS(=O)(=O)CCCOCCc3ccc(Br)cc3)c2s1	25422009	WYQSOQBWKNACDW-UHFFFAOYSA-N	543.505	3.254	0	1	KGAF	
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)N[C@@H](C)C(C)C)C2)cc(OC)c1OC	25962844	YMQNGBBYGZIAGG-SIKLNZKXSA-N	617.696	3.476	0	1	KGAF	
C/C(=C\c1csc(C)n1)[C@@H]1C[C@H](O)[C@H](O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1	26821055	DKQJLZSTNWVSBB-DEEJXTFZSA-N	511.681	3.042	0	1	KGAF	
CCOC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc2ccccc2c1	27100425	FCKQIMLEBWSREL-UBFVSLLYSA-N	575.728	3.091	0	1	KGAF	
COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CN3CCCC3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O	28530077	BSMRZSCNJDHFBT-GGXMVOPNSA-N	604.704	3.364	0	1	KGAF	
Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCC(=O)NO	43198371	YUZFDYMGGDKQCF-UHFFFAOYSA-N	556.386	3.349	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1)C(C)C	44405579	DALVSHGZPWVICD-WEWMWRJBSA-N	574.769	3.192	0	1	KGAF	
CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1sc2ccc(F)cc2[n+]1CCO	45324649	UACJUHAYOYUZTB-BIAOHPHYSA-N	512.677	3.256	0	1	KGAF	
COc1ccccc1CNC(=O)NCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1	49776401	SEUSWYHDHTZPQC-AREMUKBSSA-N	642.588	3.121	0	1	KGAF	
C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	72179165	DUZRLTQPOXOWGD-XRQHJSPUSA-N	551.647	3.495	0	1	KGAF	
CCCCC[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@@H]1C	73159963	JLTRPFNFKJZRBM-RQOKZZPKSA-N	598.785	3.225	0	1	KGAF	
CNC(=N)N[C@H]1CCC[C@H]2CC[C@@H]([C@H](O)C[C@@H](CCc3ccc(O)c(OC4CCNCC4)c3)OC(C)=O)C[C@@H]21	85628168	YHEXWWWEENOIHG-JOGJTKGBSA-N	544.737	3.467	0	1	KGAF	biogenic,in-vitro
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CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95855934	WFLFJSWGMBRYGM-BBRCJUOPSA-N	566.721	3.107	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@H]2O3)cc1	95903044	SPGVKSWBRQENOP-UPSSIMKTSA-N	509.481	3.402	0	1	KGAF	
CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCc6nccn6C)ccn5)n4)ccc3[nH]2)CC1	144249566	YMBXRVNWPDGQAM-UHFFFAOYSA-N	523.601	3.464	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@@H](C)O)C(=O)N[C@@H](C(N)=O)c1ccccc1	150542380	LJQIDSWXFVNOMW-IHIYWKKMSA-N	894.124	3.359	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	169366036	JPFBIYKPFUSXBE-RXBPVKQQSA-N	592.689	3.133	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O	238789446	OMVRKRVDDRUXPW-XEUFPYNVSA-N	500.684	3.183	0	1	KGAF	
COCCN1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)C[C@H]4C)n2)CC1	263620884	PHQDLOFSIWRQJZ-OAQYLSRUSA-N	527.677	3.408	0	1	KGAF	in-vitro
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	299812613	VPUNMTHWNSJUOG-HXHWKBHTSA-N	534.690	3.110	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](C)C(=O)NCc1ccccc1)C(C)C)N(C)C	299823392	DOHZPASTISOBAP-NJMMSSMRSA-N	742.019	3.047	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@H](C(=O)N1CCN=C1COc1ccc(F)cc1)c1ccccc1	299860390	GOKZRFOCXQLJPE-QMOZSOIISA-N	666.795	3.290	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(=O)OCc1ccccc1	299865965	UYBSJJUXPBUEBC-LSYYVWMOSA-N	531.609	3.266	0	1	KGAF	
Nc1ccc(Br)cc1[C@]1(c2ccccc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291388	PIWUMIYXUIOUNV-WVTCYKEDSA-N	710.505	3.324	0	1	KGAF	
CCn1cnc2c1c(=O)n(CC(=O)n1nc(-c3ccc(F)cc3)c3ccccc3c1=O)c(=O)n2Cc1ccccc1	587662014	WJAGWWZEKZFDIE-UHFFFAOYSA-N	550.550	3.284	0	1	KGAF	
COc1ccc([C@]2(c3ccccc3CN3CCN(C)CC3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1	961949095	IJYKRCOJGBRYBO-HKGQQODZSA-N	675.830	3.426	0	1	KGAF	
COc1cc2c(cc1OC)[C@@]1([C@H](CC(=O)O)NC(=O)[C@H]3[C@H](NC(=O)OCC4c5ccccc5-c5ccccc54)CN[C@@H]31)N(C)[C@@H](C)C2	962573099	MPSCKZAZYHHJIC-XBLXJSKSSA-N	640.737	3.244	0	1	KGAF	
CCC(CC)[C@]1(c2c[nH]c(C(=O)NCCCN(C)C)c2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963704863	PBTXJIHCXMMKCT-DTKZEWQESA-N	603.764	3.408	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OC(C)=O)C[C@]3(C)C4=CC[C@]5(C)[C@@H]6[C@H](O)C[C@@H](C(C)C)[C@]6(COC(C)=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@H]3C2(C)C)[C@@H](O)[C@H](O)[C@H]1O	2356346237	MIOBGTKJTCKTTC-CAXQQPJESA-N	778.977	3.446	0	1	KGAF	
COc1c(OCNCCC(C)C)ccc2c1O[C@@H]1c3c(-c4cccc(O)c4)cc4c(c3OC[C@@H]21)N[C@@H]1C=C[C@@]2(C(=O)O)O[C@@]1(O4)[C@H](O)[C@H](O)[C@@H]2O	2356366756	PPQJHXSFGTZOBO-YAWFIYJLSA-N	704.729	3.025	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@@H]4[C@H](O)C[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](O)[C@]6(C)[C@H](C(C)=O)CC[C@@]76O)C5)O[C@@H]4C)C[C@@H]3OC)C[C@@H]2OC)O[C@H](C)[C@@H]1O	2356443752	XHNBLWKMNRQEDK-OEHDOHOBSA-N	927.135	3.202	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6cccs6)C(=O)N5[C@@H]3Nc3ccccc34)C[C@H]12	2356459559	REILDYBHTSSVQM-ZLVVAHIBSA-N	670.795	3.111	0	1	KGAF	
C[C@@H]1OC(=O)[C@H](Cc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](C)OC(=O)[C@@H]1NC(=O)c1cccc(NC=O)c1O	2356523732	CDFGTWCLDDDNOL-ZIGUJBLUSA-N	574.586	3.020	0	1	KGAF	
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)[C@H](O)[C@H](O)[C@]34C)C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2356555378	SFCNZEYHTLQNER-PQUOWONGSA-N	691.903	3.143	0	1	KGAF	
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	2356586735	MCXFLSYAJJLCEY-PHOCIQLESA-N	530.625	3.394	0	1	KGAF	
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)c1cccnc1CC[C@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H]2OC(=O)c1ccccc1)[C@@]4(C)O	2356690346	UASPCJAJXBQHDM-MWQYMJSBSA-N	987.961	3.136	0	1	KGAF	
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]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]4C2(C)C)CC[C@@H](OC(C)=O)[C@H]1OC(C)=O	2356708897	HFLXUIGHSYNAPZ-XKNMUGJXSA-N	909.120	3.243	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@H](C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)C=CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]21)[C@H](C)CC	2356787491	UYOZQGGQHDIVSC-RLTAGARCSA-N	647.817	3.037	0	1	KGAF	
COc1ccc(C(=O)Nc2nc3c(s2)C[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]3CC(=O)NC2CC2)cc1	3841076	MTNNJCRLYSVDIU-BWSFKYGTSA-N	513.660	3.488	0	1	KGAF	biogenic
CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(-n4cc(CC(=O)O)c5ccccc54)cc3)CC2)ccc1O	26744186	QUXVAAUXWISJKB-PMERELPUSA-N	656.783	3.059	0	1	KGAF	
C[C@@]1(C(=O)N[C@@H](Cc2cccc(F)c2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	27717788	JPDURLRTQZCKKD-RXVVDRJESA-N	503.379	3.488	0	1	KGAF	
COC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1Cc2ncccc2C1=O	27900025	FGJCVOIMFXKYOT-IXGYBEARSA-N	592.737	3.169	0	1	KGAF	
COc1cc2c(N3CCN(C(=S)NCc4cccnc4)CC3)ncnc2cc1OCCN1CCCCC1	28392228	XOMXLJWSXFOKGB-UHFFFAOYSA-N	521.691	3.095	0	1	KGAF	
CCCN(CCC)S(=O)(=O)CCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1	28968617	FQTKIOCGHMSTMS-RRPNLBNLSA-N	533.735	3.105	0	1	KGAF	
CC(C)C[C@H](C)n1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O	29047001	BOQPAOMLJGMGLC-ZDUSSCGKSA-N	551.672	3.217	0	1	KGAF	
CC(C)[C@@H]1COC[C@H](C2(OC(=O)N3CCC(CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1	35953277	GHHUJPFVTHAWJJ-LEWJYISDSA-N	501.045	3.128	0	1	KGAF	
COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCC(=O)N2C(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)CC1	36248220	OZSPQIYMNXAPKP-KBOSCXGNSA-N	510.679	3.058	0	1	KGAF	
COCCNC(=O)[C@@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O	71319104	PZVUUSCAOBTXDB-DEOSSOPVSA-N	527.621	3.314	0	1	KGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	82209028	LPJSVEKCYWVVRT-NDEVUPSOSA-N	531.694	3.393	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82237046	WNHPNQBTWHPXFJ-TWXAQOBRSA-N	517.070	3.322	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95610201	VMOWTFKEBHEKNC-PRUOOZJCSA-N	842.044	3.066	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95689058	PGMRKFIOHDIEMF-RRQZXNHTSA-N	501.599	3.417	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95849212	MGGWXKPPTWHTRQ-BXOOBUKZSA-N	595.718	3.417	0	1	KGAF	
CCc1cc2c(=O)n(CC3(O)CCOCC3)c(=O)n(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3)c2s1	96169981	BKKFWGXZFDAGEO-UHFFFAOYSA-N	560.632	3.387	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@](C)(O)[C@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3O	100944303	FOZBWZULAJBTRQ-RTGZPANESA-N	542.581	3.052	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@@H]2CCSC)cc1	104359393	ZTPLAGBXZPQXGP-UPVQGACJSA-N	561.104	3.054	0	1	KGAF	
COc1ccc(CCNC(=O)c2ccc3c(c2)[C@@H](NCCCN2CCCC2=O)CC2(CCN(C(C)=O)CC2)O3)cc1OC	104458529	WRHLSUXFZGPWFJ-MHZLTWQESA-N	592.737	3.483	0	1	KGAF	
O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1	118791932	OJMFWYZTRLXJOX-UHFFFAOYSA-N	546.638	3.486	0	1	KGAF	
NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1	144577946	MXFJZXDWWXHXMV-UIOOFZCWSA-N	559.619	3.138	0	1	KGAF	
CNC[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1	148353690	ASMBSIFYJHKEKA-CYFREDJKSA-N	518.952	3.211	0	1	KGAF	
N=C(CCCCc1nnc(NC(=O)Cc2cccc(OCCO)c2)s1)SC(=N)NC(=O)Cc1cccc(OCCO)c1	169698050	TWWOUNYTWFQEGN-UHFFFAOYSA-N	614.750	3.178	0	1	KGAF	
N=C(N)NCCCc1[nH]c(=O)n([C@H](CC2CCCCC2)C(=O)N2CCC3(CCc4ccccc43)CC2)c1O	169721782	HFQAJCLWAWVVHC-XMMPIXPASA-N	522.694	3.316	0	1	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](C)O[C@@H](Nc2ncnc3c2ncn3C)[C@@H](O)[C@@H]1O	195508110	BYVJEJAJTFHTPY-BOVOMRGQSA-N	589.782	3.180	0	1	KGAF	
Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3ccc(F)c(OC(F)(F)F)c3)CC2)c1-c1cn[nH]c1	219318360	XJNYPDNKMRUJKI-SFHVURJKSA-N	506.508	3.056	0	1	KGAF	
O=P(O)(O)C(CCc1c([C@H]2Nc3ccccc3[C@H]2CCC(P(=O)(O)O)P(=O)(O)O)[nH]c2ccccc12)P(=O)(O)O	473136438	RLCHHNQETDQXMK-VFNWGFHPSA-N	638.380	3.494	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(CS(N)(=O)=O)cc5)nc4c3)cc2)CC1	586930573	SIPYZJJUIOWVBS-UHFFFAOYSA-N	532.670	3.061	0	1	KGAF	
Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2)cc1	586931455	URDDPSXAPJIKNI-UHFFFAOYSA-N	533.654	3.114	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Br)cc(C(=O)O)c4[nH]3)cccc12	586937865	VBIGLNRAVYCGOQ-QGZVFWFLSA-N	560.430	3.138	0	1	KGAF	
O=S(=O)(c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1)N1CCOCC1	586961140	PXGXFSYAFACVET-GLYQVZKVSA-N	530.672	3.278	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204786	LMVQXMVBUBCZIU-VXOUBLIBSA-N	601.586	3.345	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2OCc2ccc(F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292107	DCOVKJSPZWPNDI-XJSBJYOESA-N	646.620	3.355	0	1	KGAF	
CC[C@]1(c2ccc(Br)cc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292541	YWJYTTNLZQTPMQ-VYXARDAWSA-N	647.446	3.103	0	1	KGAF	
CC(C)(C)[C@@H]1CCC[C@@]2(CC1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587313832	VYOAAPQFOHPIFC-CFORUAPFSA-N	584.662	3.261	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(-c4ccccc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587314361	XPEDNHDLFFCZQN-HJSWHDQHSA-N	598.604	3.304	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@@]1(O)CC[C@H]3[C@@H]4CCC5=CC(NOCC(=O)O)=CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)O2	587389761	LYSDUHCZIIGKSS-VFRYRINDSA-N	582.694	3.038	0	1	KGAF	
CCOC(=O)C[C@@]1(c2cccc(S(=O)(=O)N(C)C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607366	MDEOSTLYOOVSIO-OZXSUGGESA-N	511.552	3.453	0	1	KGAF	
CNC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)S[C@@]3(CO)C[C@@H]23)c2ccccc21	1772645130	RWPFSPOJJRTEQY-UTSGNWPNSA-N	531.997	3.348	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@H]2OCCN[C@H]2c2cc(Cl)cc(Cl)c2)cc1F	1857646940	NIIIYJIOHFNWRI-DLBZAZTESA-N	523.370	3.412	0	1	KGAF	
Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccn2)C2CCCCC2)c1	1911574776	ZYWVMRSBMUHSJC-RUZDIDTESA-N	503.647	3.366	0	1	KGAF	
CN1Cc2c(ccc3c2OCO3)[C@H]2[C@@H](OC(=O)CCC(=O)OCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)Cc3cc4c(cc3[C@H]21)OCO4	1911580783	DEEDBSGIASBWJJ-JWBZKWLISA-N	735.724	3.129	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(=O)c2ccco2)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H](OC(=O)C(C)C)[C@H](OC(=O)c4cccnc4)[C@]12COC(=O)C(C)C)[C@H]3OC(C)=O	2356424361	SOGJLGVGJBDBSD-VODXZZTNSA-N	757.786	3.375	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@]1(O)[C@@H]1O[C@@]4(C)O[C@@]15C1=CC(=O)O[C@H](c6ccoc6)[C@]1(C)CC[C@]5(O4)[C@]3(C)[C@@H]2CC(=O)OC	2356602820	MPHOFXNCVDRQLR-PUJYPLLFSA-N	640.682	3.164	0	1	KGAF	
CNC(=O)[C@H](O)[C@H](O)C(=O)NCNC(=O)C[C@@H]1[C@H](OC[C@@H]2O[C@H](OC(C)C)[C@H](C)[C@H](C)[C@@H]2C)O[C@H](CO[C@@H]2O[C@H](CC(C)C)[C@H](C)[C@H](C)[C@@H]2C)[C@H](C)[C@H]1C	2356705080	TYQXFZPBEUDHAC-GEBMULCVSA-N	772.034	3.418	0	1	KGAF	
CCCCC[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)O[C@H](CCCCC)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC)C(=O)O1	2356835504	KSKBOYZXVAVESI-PADYGVHUSA-N	682.900	3.198	0	1	KGAF	
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	3947578	UIFFUZWRFRDZJC-XXWPQLHMSA-N	548.633	3.480	0	3	KGAF	in-vitro
COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95819354	MBBKRZVZTMIJAL-LZJCXSABSA-N	538.645	3.357	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2	756088	URFAZOXSVIBPLS-IHLOFXLRSA-N	570.690	3.156	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	786789	VOVOAOKDBSODGQ-MAFNXUKGSA-N	520.674	3.254	0	1	KGAF	
COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@H]1CCCC(=O)[C@@H]13	8018084	HMSNLNAQKOGORB-SVERHOJBSA-N	530.577	3.114	0	1	KGAF	
COC(=O)C[C@@](O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4	26009291	PWVLSBZKROUYKM-KFADFNFCSA-N	529.630	3.466	0	1	KGAF	
Cc1cccc(NC(=O)Cc2cc([C@H](CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1	28571584	JLZIFHBFOCXHRG-SFHVURJKSA-N	515.526	3.352	0	1	KGAF	
CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2	28876952	WXRMLCDKRVPEAW-MHZLTWQESA-N	574.608	3.087	0	1	KGAF	
CC(C)COC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	29346087	RUMOJKZUMOVWRI-MSNJVRRCSA-N	521.699	3.192	0	1	KGAF	
CC1=C(CCC(=O)O)C2=N/C1=C\c1[nH]c(c(C)c1CCC(=O)O)C[C@H]1N=C(/C=c3\[nH]/c(c(CC(=O)O)c3CCC(=O)O)=C\2)C(CCC(=O)O)=C1C	32786987	QDDLLFZOMVJQEQ-GTSZXNRFSA-N	700.745	3.111	0	1	KGAF	endogenous,in-man
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2O[C@]34CC(=O)O[C@@H](c5ccoc5)[C@]3(C)[C@@H](OC(C)=O)[C@@H](C(=O)[C@@H]4C)[C@]12C	49817717	KBFRUTVJXWMSRC-LRJYQUDRSA-N	646.686	3.267	0	1	KGAF	
O=C(O)CC[C@@H](NS(=O)(=O)c1ccc(COc2ccc(/C=C3\SC(=S)N=C3O)cc2)cc1)C(=O)O	73199044	CFMHNCIRJSKWAJ-LVSMMTLPSA-N	536.609	3.191	0	1	KGAF	
Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(=O)(=O)c3cccnc3)c2)n1	95557848	ZANRJYMOJHGSLE-UHFFFAOYSA-N	504.363	3.465	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)O2	95781608	FKZLNMHMENBKSO-CUVVAGTFSA-N	540.661	3.196	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)O3)cc1	95810335	HXVSDXDSRYVFDG-ANSQWYIGSA-N	557.644	3.437	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4cccc(F)c4)O[C@@H](CO)[C@H]2O3)c1	95900502	GERXZWRQFCUSQI-DZXBDMBVSA-N	556.612	3.336	0	1	KGAF	
COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1	95901647	JDHDHCLBKAEOSQ-GUBFDYSESA-N	523.508	3.497	0	1	KGAF	
CC(C)C[C@H](N[C@H](C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12)C(=O)NCCN1CCOCC1	113882342	CZXLKXIBENLKBB-AHWVRZQESA-N	584.117	3.330	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1[C@@H]1C[C@H]2CC[C@@H]1C2	118582632	BPNSZQIMYKUVMU-LJQVGOIWSA-N	514.634	3.209	0	1	KGAF	
C[C@@H](CCC[C@@H](CO)COS(=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]1C[C@H]3O	118913635	KAOLEMQCYWHOJQ-MPHGSSMOSA-N	532.740	3.182	0	1	KGAF	in-man
CN(C)[C@@H]1CN(C(=O)Nc2cn(C(N)=O)c3ccccc23)[C@H](C(=O)NCc2cccc(Cl)c2F)[C@H]1F	148430753	PTSIEVFIVFHQLF-GIVPXCGWSA-N	518.952	3.161	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(I)cc2)NC1=O	150523757	FOQUDGKRPZQJGM-IRGGMKSGSA-N	712.670	3.493	0	1	KGAF	
CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c2ccc(OC)c(C)c2n1	150604310	JDMPXCANLSMISU-DUPAFMDXSA-N	668.813	3.406	0	1	KGAF	
CCCCN(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	169299266	FEGXOTHIJLNQEW-UUHQIVKJSA-N	552.716	3.211	0	1	KGAF	
COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@@](O)([C@@H]2O)[C@@H](c2ccccc2)[C@@H]3C(=O)N2CCC[C@H]2NC(=O)C(C)C)OCO5)cc1	195841192	QDCZJXVYXDQFEC-GNOCXQPSSA-N	630.694	3.403	0	1	KGAF	
O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC[C@H]7C[C@@H]7C(=O)O)nc56)(CC3)OC4)nc2N1	221886575	VATRZDWMOKJFRC-AGBDBUHGSA-N	577.613	3.399	0	1	KGAF	
CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@H](C[C@]1(C)OC(C)=O)[C@H](OC(=O)c1ccccc1)C4=O	253839239	HVQVEQMVCYOICQ-NAYCUQKGSA-N	726.772	3.301	0	1	KGAF	
C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]3(C)CC[C@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O	255231359	MBONYXVHBCFMDH-HKANYDRQSA-N	754.999	3.027	0	1	KGAF	
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@]231	257489654	NAIODHJWOHMDJX-OKAZUWCTSA-N	507.627	3.061	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2c1	586946044	FZJFLCLRSHDMSC-GOSISDBHSA-N	542.639	3.497	0	1	KGAF	
O=C1c2ccccc2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cc(Br)ccc21	587282181	MFPXPBNCKMMRQG-BFIDWZSYSA-N	703.494	3.147	0	1	KGAF	
C[C@@]1(c2ccc(OC(F)F)cc2OC(F)F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288471	GGPGEUHWGXTOCV-LNKQQUINSA-N	668.545	3.014	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4c(F)cccc4F)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289189	LZUNTCKNDOIAHW-UPBIIVBMSA-N	624.545	3.175	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccc(F)cc2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292845	DDHXCRVVVDVKOC-AVZIZDPMSA-N	648.611	3.312	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@](CN1CCN(C(=O)OCC)CC1)(c1ccc(S(C)(=O)=O)cc1)CC2=O	587482561	CZOWGDBCCFGPRE-HHHXNRCGSA-N	530.643	3.383	0	1	KGAF	
CCOC(=O)C1=C(CN2CCO[C@@H](CC(=O)O)C2)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br	1772627303	DKIVMEDHCYQDRF-VBKZILBWSA-N	567.437	3.129	0	1	KGAF	
CN1CCN(CC(=O)Nc2ccc(Nc3nc(-c4ccccc4NC(=O)CN4CCN(C)CC4)nc4ccccc34)cc2)CC1	1772634315	MWGZKFYABGZRNU-UHFFFAOYSA-N	607.763	3.412	0	1	KGAF	
CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCNC(=O)OCc1ccccc1	1857539277	IJSHVJXGHLYOSD-UHFFFAOYSA-N	503.563	3.229	0	1	KGAF	
COc1c(N2C[C@@H]3CCCN(CN4C(=O)C(=O)c5ccccc54)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	1857560481	TVKFVXNNLMUXAV-QMHKHESXSA-N	560.582	3.270	0	1	KGAF	
COc1ccc(-c2nc(C(=O)NCCN=c3[nH]c(=NC(C)C)[nH]c(=NC(C)C)[nH]3)cc3c2[nH]c2ccccc23)cc1	1857768406	ZWZBEKSDGHKECI-UHFFFAOYSA-N	553.671	3.325	0	1	KGAF	
CCCCCC[C@H](C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@@H](O)[C@H]1O	2356308445	UGFMDSJEDKLBMV-LKZPHBOMSA-N	599.677	3.393	0	1	KGAF	
C[C@@H]1CCC[C@H](OC(=O)[C@]2(CCC(=O)O)OC(=O)C(O)=C2c2ccccc2)CC(=O)Cc2cc(O)cc(O)c2C(=O)O1	2356324721	UCDWMSCIASSXFW-FSNAXBRPSA-N	582.558	3.370	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@H](O)[C@@H]3O)O[C@H](Cc3ccccc3)[C@H]21	2356355539	GCOZCFJZSAYZOZ-OUBAKXHDSA-N	823.852	3.206	0	1	KGAF	
C[C@H]1C[C@@H]2OCO[C@H]2[C@@H](O[C@H]2CC[C@]3(C(=O)O)[C@H]4CC[C@]56CO[C@]7(COC(=O)C7)[C@@H]5CC[C@@]6(O)[C@@H]4CC[C@@]3(C)C2)O1	2356361964	CAHZENSLIZNTLQ-YEMNVJPCSA-N	576.683	3.173	0	1	KGAF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C[C@H](OS(=O)(=O)O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2	2356383563	QHSGSLVBZYEUCU-QDEKAUNYSA-N	656.835	3.364	0	1	KGAF	
COc1cc(C[C@H](OC(=O)C=Cc2ccc3c(c2)O[C@@H](C(=O)O)[C@H](c2ccc(O)c(OC)c2)O3)C(=O)O)ccc1O	2356475378	ZMVVNRHMWPOVBT-DOEKTCAHSA-N	566.515	3.333	0	1	KGAF	
C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cnccn4)nc3[C@H](C)[C@H]2[C@H]1O	2356478186	VLNSZZSTJMAVGK-CQYVIXAYSA-N	515.705	3.450	0	1	KGAF	
C[C@H]1[C@H]2C3=CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]3(C)CC[C@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1CO	2356563045	OKAOWZWQYKSWPC-HKKSPMFYSA-N	634.851	3.320	0	1	KGAF	
COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@H]3CC(=O)c4c(O)cc(O)cc4O3)cc2OC)ccc1O	2356672615	RCMHKXTXFBYCTJ-OXTYCOSGSA-N	528.510	3.009	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)C=C(C)C(=O)O[C@H]3C[C@@H]4C[C@@H](OC(=O)C(C)=CC)C[C@H]3N4C)C[C@H]1N2C	2356782531	FMKXPBXTSXPJJS-BKVHNBQHSA-N	572.699	3.245	0	1	KGAF	
CS(=O)(=O)Nc1cccc(NC(=O)C2=COC3=NC(=O)N(Cc4ccccc4C(F)(F)F)CCN23)c1	205209537	UWIYADHXRHLLAV-UHFFFAOYSA-N	523.493	3.181	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)CC(=O)N2	756030	QOLBEWBRCWAUOW-PMERELPUSA-N	540.664	3.347	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	4338506	AQJNQCPQVDTPPD-NHCUHLMSSA-N	548.706	3.097	0	1	KGAF	
COc1ccc(OC[C@@H](O)CN2CCN([C@H](CNC(=O)c3ccc(OC)cc3)c3ccccc3)CC2)cc1	26165628	URQWJWPHOBMLGB-ABYGYWHVSA-N	519.642	3.232	0	1	KGAF	
COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OCCN3CCOCC3)c(OC)c(OCCN3CCOCC3)c2)cc1	26274369	OYYTVRHUXDYSDJ-KXQOOQHDSA-N	704.773	3.253	0	1	KGAF	
Cc1nc2c(cc3c4c(cccc42)C(=O)N(CCNCCNCCN2C(=O)c4cccc5c4c(cc4nc(C)[nH]c45)C2=O)C3=O)[nH]1	27653350	NSFHQOHCCKKTBA-UHFFFAOYSA-N	614.666	3.434	0	1	KGAF	
C[C@H](Cc1c[nH]c2c(S(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1	28463470	QVQLGSIODBNTES-OSPHWJPCSA-N	542.683	3.209	0	1	KGAF	
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC(CCO)CC2)C1	29328202	HEZVLCOQNCEDHI-CLOONOSVSA-N	524.687	3.283	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](C(=O)N2CCOCC2)[C@@H]1Cc1ccccc1	29462139	DDPPBKSFIPPHAN-HTCXMSKVSA-N	668.901	3.357	0	1	KGAF	
Oc1ccc([C@H]2Oc3c(c(O)cc4c3[C@@H]3c5c(O)cc(O)cc5O[C@](c5ccc(O)cc5)(O4)[C@@H]3O)C[C@H]2O)cc1	38143876	LQRHGTVFFPMWCG-PLMPJQJCSA-N	544.512	3.382	0	1	KGAF	in-man
COCCNC(=O)C[C@@H]1c2nc(Nc3cc(OC)ccc3OC)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553633	VEPVXDDYNXYVPY-VPIWYEHESA-N	533.691	3.472	0	1	KGAF	biogenic
CN(C(=O)CCCN)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O	49757128	XNOPYMNHSRFUGD-GTKRZRNESA-N	746.953	3.489	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)COc4cccc5ccccc45)C3)nc(NC[C@@H](C)O)c2cc1OC	82119178	VBZMSOSZMINGMT-QUCCMNQESA-N	531.613	3.367	0	1	KGAF	
CN(C)c1ccc(C(=O)Nc2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)cc2)cc1	82136652	JJCXTESDQUXLCH-UHFFFAOYSA-N	640.745	3.249	0	1	KGAF	
CC(=O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1	95555286	NGGFOQJNFUZIGI-UHFFFAOYSA-N	547.435	3.269	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C	95680095	IKMKMJRWNOXTKZ-BVFVYWQFSA-N	573.691	3.366	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2	95687254	AKZWMHDEGJRRDW-RHGYRFJNSA-N	515.582	3.057	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C	95688657	UCVSNTHCJARTNZ-UNVFRBQDSA-N	573.691	3.366	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1)O2	95853617	JENOGFBOWXPVOQ-LJKQEARRSA-N	556.685	3.444	0	1	KGAF	
CS(=O)(=O)CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1	103248817	DZEYAJQEOJEWJM-UHFFFAOYSA-N	505.458	3.239	0	1	KGAF	
CN1CCN(Cc2ccc(C(=O)Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)cc2)CC1	114347931	XGLWHPMFXKSELJ-UHFFFAOYSA-N	509.614	3.341	0	1	KGAF	
CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O	169356318	CFKXLZMHZOCZAV-FVOUWOLXSA-N	558.716	3.485	0	1	KGAF	
CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NC1CCCCC1	169694567	USLDOUJWAMCAGZ-NGYIFUPDSA-N	528.694	3.029	0	1	KGAF	
CC(=O)S[C@@H](CCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)CCSC(=O)CN	169719608	GSEBGGHVMIGXRC-FQEVSTJZSA-N	569.771	3.387	0	1	KGAF	
COc1ccc(Cn2c(=O)n(C)c3c4cc(-c5cnc(OC)c(NS(C)(=O)=O)c5)ccc4ncc32)cc1	217105768	MIXCNAMMWZBDMS-UHFFFAOYSA-N	519.583	3.387	0	1	KGAF	
O=C(N[C@@H]1CSCCC[C@@H]1OC(=O)c1ccc(C(=O)[C@H]2C(O)=CC=C[C@@H]2C(=O)O)c(O)c1)c1ccc(O)cc1	253633214	GMWGOKOUAIZYCL-QEFHDYNCSA-N	553.589	3.460	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@H](C)O[C@H](O[C@@H]4CC5=CC[C@H]6C(=O)[C@@](O)(c7ccoc7C)CC[C@@H]6[C@@]5(C)C[C@H]4O)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O	255251114	OCEXOAWTZQOMCE-MLWUSFRBSA-N	764.906	3.174	0	1	KGAF	
CO[C@]1(CC[C@H](C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@@H]3[C@H]4CC[C@@H]5CC(=O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2[C@@H]1C	257384132	BDENGJXHUIIQRH-KMXXTKARSA-N	608.813	3.435	0	1	KGAF	endogenous,in-man
CC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@@H]2C2=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@H]1O	257547207	SWZMTTVYUGMJST-IZZMQNGZSA-N	793.004	3.382	0	1	KGAF	endogenous,in-man
COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CCNCCCN(C)C)CC2)nc2ccccc12	473128307	ZAFXZDLAYOANAW-UHFFFAOYSA-N	501.631	3.035	0	1	KGAF	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1	586957882	FAQVIKWNBZGQLV-NRFANRHFSA-N	506.993	3.486	0	1	KGAF	
O=C1c2ccccc2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cc(Cl)ccc21	587283931	DLDXETICKQSRFQ-BFIDWZSYSA-N	659.043	3.038	0	1	KGAF	
CCOC(=O)C[C@]1(c2cccc(S(=O)(=O)N(C)C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607367	MDEOSTLYOOVSIO-ZEQKJWHPSA-N	511.552	3.453	0	1	KGAF	
CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@]1([C@@]2(CO)CO2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587746518	GNGFUPLITSRCNL-BZBIOXMGSA-N	614.597	3.303	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12CCC[C@@H](C(F)(F)F)C2	961792813	ZWODXRQZSCUOSC-LKTOMVFGSA-N	517.548	3.326	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCC([C@]3(C4C(=O)CCCC4=O)NC[C@@H]4CC(=O)N(C)c5cccc3c54)CC2)cc1	963015307	ANWMBTPSNOBINS-WRGVRERRSA-N	549.693	3.283	0	1	KGAF	
COc1cc2c(cc1OC)[C@@](c1cccc(Br)c1)(C(O)O)N(C(=O)c1ccccc1N)CC2	963143748	UIILIUQKHAIIKR-VWLOTQADSA-N	513.388	3.301	0	1	KGAF	
CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(C)=CC[C@@H](O)[C@@H]2[C@@]2(C)[C@@H](OC(=O)c3cccnc3)C[C@@]3(COC(=O)C3)O[C@@]12C	1772604931	NXAITCXTWSFKEP-BERUVUFSSA-N	634.682	3.377	0	1	KGAF	
CC1(C)NC(=O)C2(CCCC2)NCCOc2ccccc2C=CCNC(=O)[C@H](Cc2cccc(Cl)c2)NC1=O	1857627711	NEVPSEIKFBHIKE-DEOSSOPVSA-N	553.103	3.387	0	1	KGAF	
CC(C)CCCC[C@H](C)CCO[C@@H]1[C@@H](CN)O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@H]1OCC[C@H](C)CCCCC(C)C	1857773015	JCSIZAAVTCADQS-JDBKGSMJSA-N	630.956	3.418	0	1	KGAF	
C[C@H]1[C@@H]2[C@@H](C[C@@]3(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@]23C)O[C@@]2(O)[C@@H](O)C(C)(C)O[C@H]12	2356510253	RQTXEZTYXQREQG-ZDEBCJCDSA-N	620.824	3.121	0	1	KGAF	
CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@@]3(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(=O)[C@]23C)O1	2356593228	BXULRKKHDGLDJA-WQLDDXQVSA-N	620.824	3.108	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@@]3(C)[C@@]4(O)CC[C@]3(O)[C@H](C)O)C2)O[C@H](C)[C@@H]1O	2356632411	AXDQHQJVENPFFX-KOOKJCTNSA-N	656.813	3.422	0	1	KGAF	
CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)(C)O)[C@@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@]2(O)COC(=O)CC(C)C	2356668222	ICBGXYZZSDQEAW-DZOAHOAOSA-N	582.687	3.355	0	1	KGAF	
C[C@H]1CC(=O)O[C@H](C)CC(=O)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O1	2356792633	JZAARKDAHJJANM-VQHPVUNQSA-N	602.589	3.001	0	1	KGAF	
Cc1cc(C)cc(C2=C3N=CC=C3CN2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H]([C@](O)(CO)OC(=O)[C@H](C(=O)O)[C@H](CCO)NC3CCCCC3)[C@H](O)[C@H]2O)c1	2356830584	JJWTUOPGEZSAKB-JEFRLQSQSA-N	911.958	3.202	0	1	KGAF	
C[C@@H](COS(=O)(=O)O)[C@@H](O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356870824	XUWXGHLEIPJJOU-WCYFOBAOSA-N	532.740	3.181	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCCC=C3N(CCc3ccc(OC)c(OC)c3)C2=O)CC1	95603047	INKXTAJYHHADOH-IPBJYNAHSA-N	585.698	3.403	0	3	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1	4380617	SCRRWUBPLFOMTR-SCTDOJESSA-N	518.610	3.224	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C(C)=C2[C@@H]([C@@H]1OC(=O)CCCCC)[C@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@]1(O)[C@@H]2OC(=O)[C@]1(C)O	5553921	LXWLOFYIORKNSA-VPRARSHYSA-N	622.708	3.148	0	1	KGAF	
CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C	15942207	OJFKXHPCEWVHFU-XOPYFJRVSA-N	536.717	3.367	0	1	KGAF	
O=C1CN(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc2N1	16026275	SNLRJQAMDJQTCX-DNQXCXABSA-N	525.565	3.059	0	1	KGAF	biogenic
COc1ccc(C2=NN(CC(=O)Nc3cccc(C4=NNC(=O)C[C@H]4C)c3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC	26153269	XIYCOQBLMCIMFX-VOQZNFBZSA-N	529.597	3.331	0	1	KGAF	
CC(C)O[C@H]1[C@H](COC(=O)CCCC(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1OC(C)C	26254315	MLTIRIPPEVCTBF-QFWFATRQSA-N	612.640	3.460	0	1	KGAF	
COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1cccc(Cl)c1	26580329	MXBFJEVFDKAGHE-UHFFFAOYSA-N	579.075	3.185	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN(CC)Cc4ccc(O)cc4)cc3)nc2n(CCC)c1=O	28763931	POYSDKDOTHHYSW-UHFFFAOYSA-N	562.671	3.096	0	1	KGAF	
CC(C)c1c(-c2nnc(CN3CC[C@@H](O)C3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12	29128172	PSWINLFZCCUNQW-OAHLLOKOSA-N	538.559	3.383	0	1	KGAF	
CNS(=O)(=O)c1ccc2c(c1)C[C@H](N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2	36351899	VXQKYBXFTGJBGX-JOCHJYFZSA-N	552.116	3.416	0	1	KGAF	
CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]2N=C1O[C@@H]2C	42891010	USFFWHGVKNECEY-RUZYHRDJSA-N	546.719	3.494	0	1	KGAF	biogenic,in-vitro
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1	49762917	QUXRBJHZZIKTTG-QFIPXVFZSA-N	545.596	3.075	0	1	KGAF	
CC[C@H]1CN(c2nc(N)c(C(=O)NCC(C)(C)O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1	73196021	QXABCHJJGKMFJB-FQEVSTJZSA-N	564.562	3.432	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)c4ccoc4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	82118852	GOKKPQJJAYNJLR-UHFFFAOYSA-N	522.606	3.017	0	1	KGAF	
CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1	82193068	AQZJHSUNYUDUMU-IZZNHLLZSA-N	509.647	3.268	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCOc1ccccc1)OCc1ccccc1	82193255	ZCJIFPAOVQBLKE-SXOMAYOGSA-N	531.609	3.294	0	1	KGAF	
CCOc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@@H](CC)COC)C1	82201534	WUQUFLXKLMNQDE-IBGZPJMESA-N	535.645	3.131	0	1	KGAF	
CSCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82220181	UNNHIOMORKZYHO-GOTSBHOMSA-N	505.681	3.349	0	1	KGAF	
N[C@@H](CCC(=O)N[C@@H](CS[C@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C[C@H]1C(=O)OC2=C13)C(=O)N[C@@H](O)C(=O)O)C(=O)O	85507524	VQWMGESNTDRWLJ-PPZORZTISA-N	722.861	3.130	0	1	KGAF	biogenic,in-vitro
C=CC1=C(C)[C@@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O	86041563	GVQYIMKPSDOTAH-OMKVGYCHSA-N	716.744	3.149	0	1	KGAF	endogenous,in-man
CC(C)C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	95575753	SLTLNGBIZCVEHW-INUUMLLBSA-N	605.556	3.276	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C	95691425	HCZWFODQKFSZHJ-RRQZXNHTSA-N	508.619	3.005	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95852490	CNYPWWVGQUPDGP-KHOMTPLRSA-N	554.692	3.175	0	1	KGAF	
CCC[C@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)NC2CCCCC2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939013	DYYWTRNGBYIDDH-KJYTXNCISA-N	607.796	3.162	0	1	KGAF	
COc1cccc(N2CCN(C(=S)SC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1	103264801	BORJESHKTBXEKO-HSZRJFAPSA-N	505.616	3.293	0	1	KGAF	
Cc1ccccc1-c1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCCOCCN2CCNCC2)co1	104947794	DCMHEAWIYZRGNC-MUUNZHRXSA-N	621.735	3.310	0	1	KGAF	
COCCOCCOCC(=O)N1CCCN(c2nc(NCCCN(C)c3ccccc3)c3cc(OC)c(OC)cc3n2)CC1	105123703	URUBXPTYRFBIGA-UHFFFAOYSA-N	610.756	3.304	0	1	KGAF	
C[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccc(F)cc3)CC2)nc(-c2ccc(NC(=O)NCCO)cc2)n1	167668648	TVPWFRHVATUNHU-SFHVURJKSA-N	555.632	3.085	0	1	KGAF	
COc1ccc2c(c1)OCCCC/C=C/CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O	169304290	OTLVIMXDRAAFAE-ZBFUAZBKSA-N	616.733	3.265	0	1	KGAF	
CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2cccc(OC)c2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(C)=C1C2(C)C	169346021	XTPBNGSYKJYAET-PTWYEWALSA-N	867.889	3.122	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@H]1C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)N[C@H](C(=O)OCc4ccccc4)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169351656	LTIJPATVQGKHFO-QOIINNJESA-N	927.013	3.412	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](OC(C)=O)[C@H]1O	253809820	UXBDSTDTKIZOPD-RGRSZWSLSA-N	967.156	3.126	0	1	KGAF	
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COCC(=O)N[C@H]1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1	1857576335	VURRUFMIBIBVFY-KRWDZBQOSA-N	506.632	3.013	0	1	KGAF	
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COc1cc(C[C@H]2CO[C@H](c3ccc(OC(C)=O)c(OC)c3)[C@H]2CO[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)ccc1OC(C)=O	2356677781	IKCARCQMVRQWIG-PVXSOQFZSA-N	774.769	3.201	0	1	KGAF	
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CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2	777683	JWQSBMSDUQBOET-UKILVPOCSA-N	538.714	3.399	0	1	KGAF	
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CCOC(=O)c1ccccc1O[P@](=O)(N[C@@H](C)C(=O)OC)OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1	43532633	IPSWGTNRIKXONK-DYNQSIIFSA-N	544.505	3.057	0	1	KGAF	
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CCOc1cc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)ccc1OC	82197899	RQEZOBMHALEBRP-AZGAKELHSA-N	532.641	3.475	0	1	KGAF	
CCOc1ccc(CCNC(=O)[C@@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)cc1	82214369	ANZRELLVSUHLFO-AHWVRZQESA-N	504.587	3.043	0	1	KGAF	
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CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C	95688933	VGEAOMRMXWKHAS-RNHFSVANSA-N	546.690	3.411	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1	95753631	RGRLROMATPOZOC-GHIUXRNCSA-N	590.743	3.021	0	1	KGAF	
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C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95847352	OBYISRQTVLJVSP-IZVMNLJQSA-N	551.688	3.457	0	1	KGAF	
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COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2n1)[C@@H](C)O	150548193	WEYWZMXSFLLLRK-WXPBYIMMSA-N	887.085	3.108	0	1	KGAF	
CC(C)CC(=O)O[C@H]1/C=C\C=C\C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)CC2CCC1CC2	169357567	QVIUACDGRCSSBR-YAPMKTJWSA-N	794.935	3.182	0	1	KGAF	
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CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2=O	587493589	SLQLZLYLNMIRNY-RUZDIDTESA-N	503.573	3.091	0	1	KGAF	
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C[C@H]1c2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CCN1S(C)(=O)=O	1772583936	WWPMMCYXCUAIQH-ZDUSSCGKSA-N	517.549	3.358	0	1	KGAF	
CC[C@H](C)[C@@H]1NCc2ccccc2CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	1772646617	FHULYONJTIYIJE-ZKBLBJRCSA-N	506.691	3.218	0	1	KGAF	
CN1CCC[C@H]1c1cncc(-c2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(-c4cncc([C@@H]5CCCN5C)c4)nn3)nn2)c1	1857546787	FDQRJPLLIJWLLC-CRKOEVGVSA-N	969.195	3.410	0	1	KGAF	
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COC(=O)C[C@@H]1[C@@]2(C)C[C@@]3(O)[C@H](C(=O)[C@@H]2OC(C)=O)C2=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]2[C@]13C	2356597675	PYPSEKRVSQOCAG-KLUQVRCMSA-N	526.582	3.451	0	1	KGAF	
CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC[C@@H]2C=CCCC(=O)[C@H](C)C[C@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@@H](OC)[C@H]3O)[C@H](C)C=CC(=O)O[C@@H]2C)[C@H]1OC	2356629146	RQWDUKIJTQJQTG-YMASQGROSA-N	670.837	3.356	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C(=O)[C@@]23CO[C@@](C)([C@H](OC(C)=O)[C@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)c5cccnc5)[C@@H]4[C@@H]2OC(C)=O)[C@@H]3[C@@H]2[C@H]1C[C@@]2(C)OC(C)=O	2356770801	IKSFPUKDOHSFJX-LOCXKQTOSA-N	755.814	3.332	0	1	KGAF	
CCCCCNC(=O)[C@@H](Cc1ccc(OCC(=O)OC)c(C(=O)OC)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	27709710	JZFUUYLUEQTLAO-FTJBHMTQSA-N	627.735	3.495	0	1	KGAF	
CCC[C@H](NC(=O)[C@H](CCC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1	28528094	DXVWBGGHXAXREN-ZHTHUIBPSA-N	701.862	3.151	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1	28763763	YLZJDTWDUXGNGQ-HCZVRZFPSA-N	667.848	3.332	0	1	KGAF	
Cc1nccn1CCCCc1ccc([C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)cc1	29570047	XSCWSEUDIADRCA-IUNZSJPTSA-N	610.844	3.495	0	1	KGAF	
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCN(C)CC2)c1	40935797	PFQSNLMKOAZFJQ-QGZVFWFLSA-N	500.562	3.496	0	1	KGAF	
CCCCN(C)c1nc(NCCc2ccccc2OC)nc(N[C@@H](Cc2c[nH]c3ncccc23)C(N)=O)n1	62260341	AXSIEBLMJCMGJS-NRFANRHFSA-N	517.638	3.156	0	1	KGAF	
Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCN(C)CC2)n1	72177581	QWLOMYFDXCOOFH-UHFFFAOYSA-N	504.620	3.471	0	1	KGAF	
CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](O)CN2)C1=O	73390754	JZIFFYJEFQCCJY-NTVBGXBNSA-N	557.682	3.116	0	1	KGAF	
COc1ccccc1CCNc1nc(N2CCN(c3ncccn3)CC2)nc2cc(OC)c(OC)cc12	82127537	XCDKZLBMUYKGJI-UHFFFAOYSA-N	501.591	3.427	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	82236675	QCEQRQBPMOKQOY-BFMBIBTESA-N	527.065	3.209	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NC1(c2ccccc2)CCCC1	95538198	KIBXRZGMKARSJC-SIGHSUQCSA-N	813.009	3.425	0	1	KGAF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	95544649	XGOFEAGVTCKQCQ-UWCXHARTSA-N	833.081	3.285	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O	95832822	VFBXZESSZXKRAU-UETOGOEVSA-N	597.709	3.477	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O	95849957	SQBTVDLOUYEYHC-UYXZNNOOSA-N	570.643	3.014	0	1	KGAF	
CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95856583	WFLFJSWGMBRYGM-ANWNFGLHSA-N	566.721	3.107	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCN3CCCCC3)CC[C@H]21	95891751	IAFVJPYOGKOLFQ-FJIJXJHWSA-N	540.686	3.373	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1	95900650	IOAZXSSJEHBWSP-WHTZKJIOSA-N	544.576	3.467	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104348426	MRCVRPNWDRSDFC-IZLXSDGUSA-N	607.752	3.472	0	1	KGAF	
COC(=O)C[C@H]1[C@@]2(C)C[C@]34O[C@@]5(C)O[C@@]6([C@H](OC(C)=O)[C@@]3(O)[C@@H]2OC(=O)C(C)C)[C@@H]2[C@@H](C(=O)C(C)C)C(=O)O[C@@H](c3ccoc3)[C@]2(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]6(O5)[C@]14C	169730483	WAABTQYXHWIWME-NCOFSOFVSA-N	858.887	3.039	0	1	KGAF	
COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3N(C)S(C)(=O)=O)n1)CCN2	199036874	VMIIRMVFBAQZHM-UHFFFAOYSA-N	525.635	3.173	0	1	KGAF	
CN1CCC(n2cc(-c3cnc(N4CCO[C@H](Cn5nc(-c6cc(F)c(F)c(F)c6)ccc5=O)C4)nc3)cn2)CC1	205720498	DAMPDFDFNFIDMJ-QFIPXVFZSA-N	566.588	3.153	0	1	KGAF	
CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=S)N[C@@H]3C2)cc1	221681157	ZOEOGSIGPDSDRH-YFNKSVMNSA-N	579.723	3.127	0	1	KGAF	
COc1cc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(C)=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C	299858571	DVANZQDCLISDBG-IBGZPJMESA-N	581.427	3.232	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)[C@H](C)c3ccc4cc(OC)ccc4c3)C2)c1	299885901	WGWXDGNJNGLVJI-MERSGSKISA-N	506.599	3.255	0	1	KGAF	
CCOC(=O)c1cc(Br)c2nc(-c3ccc(S(=O)(=O)N4CCN(C(C)=O)CC4)cc3)[nH]c2c1	586956382	IWJGVRZNQCGSKV-UHFFFAOYSA-N	535.420	3.022	0	1	KGAF	
CN(C)CCOc1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1	587139417	JVJOPCMLIPZZFE-UHFFFAOYSA-N	527.416	3.093	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(-n3cccn3)c(F)cc2[nH]1	587230273	CGEGWJYJLJNIEM-UHFFFAOYSA-N	697.802	3.088	0	1	KGAF	
C[C@]1(c2ccc(Br)c(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282681	OOTQGIGWSRYFIV-MJCVKICDSA-N	649.874	3.227	0	1	KGAF	
Cc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Cl)cc1Cl	587285689	UERRRIZJMAQLJI-NXYVLASZSA-N	605.423	3.252	0	1	KGAF	
CC[C@H](C)CN(C)c1ccc(F)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295794	WCTIMBZZWSAYAP-YXPCTUEUSA-N	639.673	3.259	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCC[C@@H](c4ccccc4)C2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312414	OPUQIWQVYBLEGM-SQFDBNOESA-N	604.652	3.383	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCC[C@H]2CCc2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314355	XMTUMKXIDUOSRK-ZWUIZEENSA-N	604.652	3.068	0	1	KGAF	
COP(=O)(C[C@]1(c2ccccc2F)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O)OC	961951253	NANUNENNPMPRTE-VWYPKUQYSA-N	597.580	3.247	0	1	KGAF	
CC(C)(C)OC(=O)N1CC2CN(C(=O)OC(C)(C)C)CC(C1)C21N[C@H](C(=O)O)Cc2cc(F)ccc21	962908256	UUUIIXZGRFGAEF-SDTSJHJASA-N	505.587	3.354	0	1	KGAF	
COC(=O)c1c(Br)cccc1[C@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963701668	HWHYVTZOFHHPDS-FIXSFTCYSA-N	553.409	3.439	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1	1857622422	AKYUFOZFLOQQQL-CFOUVXDHSA-N	620.832	3.497	0	1	KGAF	
CC[C@H](C)[C@H](N)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)Nc1ccccc1C(=O)O)[C@H](C)CC	2356329241	ZFPYFFGAVOIWOP-ITYLYEAOSA-N	524.662	3.297	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)C[C@H](O)[C@@]43O)C2)O[C@H](C)[C@H]1O	2356467329	MKAWBADWUNBVAW-AQQWEGPMSA-N	534.690	3.110	0	1	KGAF	
CO[C@@H]1O[C@H](O[C@@H]2CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	2356562774	CVFNXWVSEJBHMJ-RLJGAASMSA-N	766.966	3.105	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC=CC[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C=C[C@@H]1C	2356661280	VRTOYGUQNUQDJB-PQWIZIJBSA-N	734.968	3.492	0	1	KGAF	
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1O	2356687816	CEMJRABGGWOEJQ-VZSYPWKDSA-N	634.851	3.463	0	1	KGAF	
O=C(O)[C@@H]1[C@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1	2356726226	SKGRKNHWSACPGM-AEKGXQKKSA-N	755.821	3.479	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]1C[C@]1([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccc(F)cc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21	2356774169	RYMDIDSCGVDVKK-IZYSNDASSA-N	682.756	3.189	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)O)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C	2356839026	MFLOERPGEKLIJM-BJAKLJBYSA-N	677.887	3.319	0	1	KGAF	
CC=C1CN2[C@H]3C[C@H]1[C@]1(C(=O)OC)[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@@]4(C[C@@H]21)c1cc(O)ccc1N(C)[C@@H]34	2356855148	QZYBQHBBKYUFTE-GXGQXQEPSA-N	576.646	3.296	0	1	KGAF	
CNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OCCO)c1)CC[C@@H](CO)O4)-c1ccc(O)cc1[C@H](Cc1ccc2c(c1)=CCN=2)C3	2356860148	UCHYICNFFGALHV-HNZKHLEXSA-N	736.862	3.281	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H]([C@H](Cc1ccccc1)C[C@@H]2C)[C@]31CN(C(=N)NC)CC[C@@H]1CNC	2356864012	VKEQDSFTFMTPSW-IYTRWVFXSA-N	538.733	3.126	0	1	KGAF	
OCCOc1cc([C@@H]2Oc3c(c4c(c5c3CC[C@H](CO)O5)-c3ccc(O)cc3[C@H](Cc3ccc5c(c3)=CCN=5)C4)C[C@@H]2O)ccc1O	2356864409	VULJPAJAVHPRPU-MHEVXUETSA-N	635.713	3.155	0	1	KGAF	
O=C1NCCOC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1	61948532	CHFYSNYKNVURIG-YOUKVHFTSA-N	510.606	3.411	0	3	KGAF	
COc1ccc(CN2CCN(c3ncc(C(=O)Nc4cccc(NS(C)(=O)=O)c4)s3)C2=O)cc1	205207979	XBPQHZKJWTWZSW-UHFFFAOYSA-N	501.590	3.218	0	3	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	13286619	XKYRJRIYBYDIPQ-KDDHIZETSA-N	511.619	3.410	0	1	KGAF	
CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	14942864	NYGTUPVXRQEYFU-QWZPYLIWSA-N	609.855	3.007	0	1	KGAF	
CN(C)Cc1nccn1-c1ccc(-n2c(O)nc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3c2=O)c(F)c1	14951293	RLHFVSLDOHVUEA-UHFFFAOYSA-N	569.479	3.406	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C1CCCCC1	26256889	ZNAABLJFGKCLPX-VXNXHJTFSA-N	554.754	3.409	0	1	KGAF	
CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3ccc(O)cc3)CC2)cc1	26282028	JBKNIJVKNBLHCV-DEOSSOPVSA-N	548.706	3.277	0	1	KGAF	
C[C@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	27561075	AEWCNAURTILZJX-JNSKMMGSSA-N	648.760	3.316	0	1	KGAF	
NC(=O)CC[C@@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29561777	QXYSJPMGIVOYKS-VSGBNLITSA-N	588.108	3.201	0	1	KGAF	
CC(C)CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1	45368778	VBVQLLCINBCHCB-QHCPKHFHSA-N	510.591	3.039	0	1	KGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc3c(c2)OCCO3)cc(N2CCCCS2(=O)=O)c1	48307291	QJUQXPAEJUQELG-URLMMPGGSA-N	608.761	3.311	0	1	KGAF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1	49775343	GGUADNFNACEBFA-QKDODKLFSA-N	567.727	3.351	0	1	KGAF	
CCCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC	49898723	XIWGZBVGCXQIDS-SBSWHAJRSA-N	702.938	3.153	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	82236031	VOVOAOKDBSODGQ-NOOLENRPSA-N	520.674	3.254	0	1	KGAF	
COc1cc2c(c(OC)c1[C@@H]1OC[C@@]3(C)[C@H](c4c(OC)cc5c(c4OC)OCO5)OC[C@@]13OC(C)=O)OCO2	85510955	GXOWAMXEVRTKDW-YIPNQBBMSA-N	546.525	3.329	0	1	KGAF	biogenic,in-vitro
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](C4(O)CCCCC4)[C@@H](O)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1	85511825	SANWIHQXRNVDBM-SQQOACJHSA-N	580.630	3.249	0	1	KGAF	biogenic,in-vitro
CS(=O)(=O)c1ccc2c(=O)n([C@H](CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)c(=O)[nH]c2c1	95604971	KCUYNWOBILFRDZ-MRXNPFEDSA-N	511.025	3.353	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C	95693581	CQZVRHUHRGDROH-GQIGUUNPSA-N	564.652	3.453	0	1	KGAF	
COc1ccccc1NC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95731699	HYQDYNVKVXEYDN-CKJXQJPGSA-N	556.479	3.390	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O	95754910	LJZXIHRRBJCZJL-UZEJHQAJSA-N	564.104	3.158	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(C)(C)C)cc2)OCc2cn(nn2)CCCC1=O	95837382	APMQHRQBDHMONS-JXALWOEJSA-N	514.671	3.264	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O	95848284	GRQQCURPJJKOPI-JVAFGIKQSA-N	583.686	3.080	0	1	KGAF	
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CCCCN(CCCC)CCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	104959864	PCNOZLPIFKNILP-JOCHJYFZSA-N	561.705	3.014	0	1	KGAF	
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CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCN5CCC4CC5)cn3)nc2n1C1CCCC1	118584900	QLCJAUXNJZCIOB-UHFFFAOYSA-N	502.623	3.307	0	1	KGAF	
CCOC(=O)C1=C(CN(CCO)CCO)NC(c2c(F)cc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl	138174118	WHDWLJMTGVJGFR-QFIPXVFZSA-N	529.918	3.091	0	1	KGAF	
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12	145244550	ZHTQECJQWOMFTI-DUIWIZSASA-N	554.009	3.367	0	1	KGAF	
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@@H]2C1	255280041	XCHARIIIZLLEBL-NGACHNNESA-N	664.833	3.093	0	1	KGAF	
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COC(=O)Nc1nc2ccc([C@@]3(c4ccc(F)cc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2[nH]1	587294568	OOKJDIJFZCRFPA-YMXKXRPKSA-N	729.670	3.033	0	1	KGAF	
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Cc1cc2c(cc1C)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1C2=O	587311430	DDEKABSMEJJSPK-LIKWMBQFSA-N	652.652	3.001	0	1	KGAF	
C[C@@H](C(=O)O)c1ccc2c(c1)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1O2	587315786	OLIDLBGUKOFTLS-IHOQLMSBSA-N	684.650	3.134	0	1	KGAF	
C[C@]1(C[C@@H](c2ccccc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320091	NVZKUQQUXLEKFM-FAUFNOFYSA-N	724.715	3.247	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1c(C)cccc1Cl	961786032	OXZMIWXFMVXROY-GNKBHMEESA-N	506.002	3.429	0	1	KGAF	
C[C@]1(c2cccc(S(=O)(=O)N3CCNCC3)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962963451	YLPUATBNUOZITO-HSZRJFAPSA-N	509.594	3.214	0	1	KGAF	
COc1ccc2c(c1OC)[C@](CCN1CCOCC1)(c1cn(C)nc1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963795095	BBLBPZJVLWWCBJ-YTTGMZPUSA-N	571.678	3.461	0	1	KGAF	
O=S(=O)(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl	1772646086	KSSIJVDBDIVXQX-UHFFFAOYSA-N	505.323	3.232	0	1	KGAF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC[C@H]3C(=O)N(c4ccc(C)c(C)c4)[C@H]3c3ccccc3)[C@H]2SC1	1911576974	MKTCQGXICZEAHO-ZTFZWQTPSA-N	577.659	3.089	0	1	KGAF	
COc1ccc(NC(=O)c2cc3c(N4CCOCC4)nc(-c4c[nH]c(=N)cc4C(F)(F)F)nn3c2)cc1	1911580321	CYXUKYOQYIJCPI-UHFFFAOYSA-N	513.480	3.320	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@@]2(C)OC[C@]3([C@@H]2[C@@H](C(C)(C)OC(C)=O)C=C[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@H](C)C[C@@]21OC(C)=O	2356381788	ZCBVOUWYUJHFRP-NRIADQFNSA-N	664.745	3.384	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(CO)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@@H]3C)[C@@]1(C)COC(=O)c1ccccc1	2356386784	WDZQMGLXMSFDSW-PNNWQUGQSA-N	550.648	3.169	0	1	KGAF	
CC=C(C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@@](C)(O)[C@@H](C)OC(=O)C(C)=CC	2356394464	AENRKCLQOOLIEF-ZQDFVQFDSA-N	622.664	3.238	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C(C)(C)O)O[C@@H]3C[C@H]4[C@@H]5C=C[C@@]6(O)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@]1(C)O2	2356482399	LIOOOIBKTVOKMO-DHZCJHDTSA-N	504.664	3.484	0	1	KGAF	
CCCC(=O)O[C@@H]1C[C@H]2C[C@H](O)CC(=O)O[C@H]([C@H](C)O)C[C@H]3CC(=CC(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)C=C[C@H]3CC(=CC(=O)OC)C[C@@H](C[C@@](O)(O2)C1(C)C)O3	2356565563	COKSHECSBQOSFI-QQCHOIHSSA-N	852.968	3.168	0	1	KGAF	
CC(=CC[C@@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)C=C[C@H](O)C=C(Cl)CCO)N1)C(=O)NCCS(=O)(=O)O	2356717740	DPTYZUYLNUDZOR-WBUFHWLSSA-N	533.131	3.066	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@H]5[C@@H]6OC(=O)C=C6[C@@H]6CC[C@@](O)([C@@H]4CC[C@@]3(C)C2)[C@@]65C)C[C@H](O)[C@@H]1O	2356747048	LJHTWYINJUTHIC-TXHIQCAVSA-N	516.675	3.484	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC2CCCCC2)CC[C@@H]1CNC	2356811578	BFGKIIQJPWYHCF-ALKQYORMSA-N	516.727	3.360	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@H]2CCO)cc(OC)c1O)[C@H](CC(=O)O)CC1=C[C](N)NC=C1	2356847338	QEWKLDAKXKHTCV-BQSCXJFPSA-N	684.807	3.267	0	1	KGAF	
COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(C)=O)[C@]1(O)C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]21C	2356863784	VIMNAWNGSPQUIP-FHAIPGKHSA-N	540.609	3.414	0	1	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(OC)cc4)cc3)[C@H](CC(C)C)C2=O)nn1	72141093	KFUAXWWXCBLUQT-MUUNZHRXSA-N	585.727	3.163	0	3	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1OC	4049104	TYRBGGBEWSDUFL-JTHBVZDNSA-N	518.408	3.007	0	1	KGAF	
COC(=O)C1=C(C)N(Cc2ccccc2)c2c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c(=O)n2[C@@H]1c1ccccc1	8018217	XZCVIZAREPDSTA-XMMPIXPASA-N	560.559	3.265	0	1	KGAF	
CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C	14884461	KNWLTQIEQCDNSD-NQLYHHMXSA-N	534.701	3.379	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cnnc2)CC1)[C@H]1Cc2ccccc2CN1	27216632	SQUPSEKHAYZJTP-FQLXRVMXSA-N	584.124	3.070	0	1	KGAF	
C[C@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	27561080	AEWCNAURTILZJX-DRVFMETGSA-N	648.760	3.316	0	1	KGAF	
CCOC(=O)C[C@H](NC(=O)c1ccc2c(c1)O[C@@H](OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1	28520705	OCZVFIOUSILBIJ-PZGXJGMVSA-N	530.581	3.293	0	1	KGAF	
C[C@H]1C[C@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@@H]2CC[C@]3(O)C(=O)CN2CCN(c3ccccn3)CC2)[C@@]2(C)C=CC(=O)C=C12	40467027	USASXVQLZUKYPN-BXZYNNOUSA-N	519.686	3.029	0	1	KGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	82165281	QACNNDDMZFYFTG-WHOZBFMKSA-N	518.724	3.071	0	1	KGAF	
CN(C)c1ccc2cc(S(=O)(=O)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)ccc2n1	95612067	PXVHVEOTHGNMDO-ZJIRYJRMSA-N	756.970	3.275	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95701289	CZHSEBKISOBDGL-WYEJZRMESA-N	552.690	3.482	0	1	KGAF	
CO[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1	95899063	FWFBMTYWKZBKQZ-GSHUGGBRSA-N	501.020	3.274	0	1	KGAF	
CCOCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1	96270966	FRAKKZHPHPSOEH-ZDUSSCGKSA-N	507.506	3.446	0	1	KGAF	
CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H]1[C@@H](NC(=O)OCc2ccccc2)[C@H]2C=C[C@H]1C2	103270973	IXWYGOSFRDOORT-CKRDVPRESA-N	504.583	3.353	0	1	KGAF	
O=C(c1ccc(Cl)nc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1	148300960	NQOVKLGYUNTSGC-UHFFFAOYSA-N	509.969	3.025	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c1OC(C)=O	150607604	YJESXMZSSZSLSB-CQMAKMODSA-N	876.894	3.255	0	1	KGAF	
CCCCCO[C@H](CN1C(=O)N(C[C@H](COCCCC)OC(N)=O)C(=O)[C@@](CC)(c2ccccc2)C1=O)OC(N)=O	169358244	DXCDTAQKDOXTKV-RZIGYZOXSA-N	578.663	3.034	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c3ccccc3)c3ccco3)C(C)=C1C2(C)C	169372663	SWUCRNBGSNTVJV-JJCPDRTQSA-N	843.879	3.329	0	1	KGAF	
CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	169373452	YCZAEBFSTKVRIP-YSQCLSMDSA-N	580.803	3.153	0	1	KGAF	
CC(C)C[C@H]1C(=O)N[C@@H](Cc2c(Br)[nH]c3ccc(O)cc23)C(=O)NCCCC[C@H](NC(=O)N[C@H](CC(C)C)C(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N1C	238779445	NFNPOETXDOOFIQ-VTOUMOHLSA-N	877.879	3.039	0	1	KGAF	
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	252589384	AKCZYLVRRRRJPS-BUANYGBKSA-N	610.641	3.247	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)C=C3C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C	253683295	BAMOWEPNOWRITR-ALZPYKFESA-N	683.795	3.390	0	1	KGAF	
COc1cc(C(=O)Nc2ccc(C(N)=O)cc2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc(OC)c1OC	473114655	OGRHQGRHLFTJEK-UHFFFAOYSA-N	542.548	3.467	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(=N)N)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586912732	XABQFKGJPMARHE-GPETZJNJSA-N	578.710	3.244	0	1	KGAF	
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CC(C)(C)[C@]1(c2cc(Br)ccc2O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284290	XTYHHFSGWAYWAW-WSWROVAQSA-N	673.509	3.306	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccccc2SC(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291356	ZXEMQDUMVGLWMC-UFIAHDHXSA-N	622.570	3.249	0	1	KGAF	
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COc1cc2c3c(c1)O[C@H]([C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H](C2)C3=O	587429564	PUOLBFZDCKUWQF-UROAJPKYSA-N	644.814	3.030	0	1	KGAF	
COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc(OC)c1OC	1772587984	HUHKQUMGYMYXNN-UHFFFAOYSA-N	505.376	3.292	0	1	KGAF	
CC(=O)N1CCN(C(=O)N2CC[C@](c3ccc([C@](C)(O)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1	1772608047	BIWBKQPXPARRDH-DQEYMECFSA-N	571.593	3.255	0	1	KGAF	
CNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C)c1ccc(-c2scnc2C)cc1	1857551489	BUFJKORGWVCZBG-HXKBJWFLSA-N	553.685	3.110	0	1	KGAF	
COC(=O)CN(c1ccc(Nc2ccnc(N3CCN(C)CC3)n2)cc1)S(=O)(=O)c1c(C)cc(C)cc1C	1857564275	WEJFHXLKSHXSSI-UHFFFAOYSA-N	538.674	3.266	0	1	KGAF	
N=C(N)NCCNC(=O)c1cccc(-c2cccc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](N)Cc3ccccc3)c2)c1	1857633513	SEXJVDIIOBPIAU-CDZUIXILSA-N	630.753	3.284	0	1	KGAF	
COc1c(N2CCN(Cc3cn(CCN4C(=O)C(=O)c5cc(C)ccc54)nn3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	1857752897	BSAAWWZDOYHSSQ-IBGZPJMESA-N	643.676	3.022	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H]1[C@H](C(=O)O)C=C[C@H]1c1cc[nH]c(=N)c1	2356311802	HPUHXKSNIOQPNP-DTMHXLFMSA-N	780.916	3.070	0	1	KGAF	
CC=CC=CC=CC(=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	2356348818	HEUHNOASXJOXKQ-ASJZKVLUSA-N	626.703	3.334	0	1	KGAF	
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@@H](C4(c5ccccc5O)CCCCC4)C(CCCO)=C[C@]32C(=O)O)ccc1O	2356479521	SXTHJILKYISLOL-BJYXQJRHSA-N	897.975	3.376	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)C=C(C)C(C)C)[C@@]4(C)[C@@]5(O)CC[C@]4(O)C(C)=O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O	2356486295	MLLPVUCVZHUKDX-RXYNCABHSA-N	764.950	3.400	0	1	KGAF	
CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC(C)=C[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)C[C@H](O)[C@@]1(C)O	2356533925	DWRNAOSTOKJIJG-PYMVLPRQSA-N	659.817	3.276	0	1	KGAF	
CC(=O)O[C@H]1[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]2[C@@H](O)C[C@@H]3C[C@@]2(C(=O)[C@@]3(O)CC[C@H]2C(=O)[C@@]34C[C@@H]2C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]2[C@@H](OC(C)=O)[C@@H]4O)[C@H]1O	2356672629	RGTKMYVPOYFIJB-NOKUHBFPSA-N	887.073	3.387	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(C(=O)O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]34C)C2(C)C)[C@H](O)[C@@H](O)[C@H]1O	2356730517	NHNCGDBQRLSXBG-WMDSYFBUSA-N	764.994	3.344	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C	15217766	RZPGHGRAYXXUEA-CXVSMPTMSA-N	520.674	3.037	0	1	KGAF	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	26505515	QHSSQFJZPOJIOL-PBIKNJLJSA-N	559.707	3.459	0	1	KGAF	
C[C@H](NC(=O)C(=O)Nc1ccccc1Oc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F	28528185	HMBBGXMJXSNZLZ-LIRRHRJNSA-N	605.497	3.086	0	1	KGAF	
Cc1c(CN(C)C[C@H](O)c2cnccn2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12	28822524	NAVATSVUEUEHPQ-FQEVSTJZSA-N	512.035	3.447	0	1	KGAF	
Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Br)cc3)C(=O)OC3CCCCC3)c(=O)n21	29227344	RXJRFIVHHNTFRH-BJKOFHAPSA-N	657.591	3.496	0	1	KGAF	
NCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCCCC1	29545341	OHZGCWKGBIASJC-SVBPBHIXSA-N	553.833	3.414	0	1	KGAF	
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCNCC2=O)cc1Cl	43020072	NXDZNXJKTPFLSJ-CQSZACIVSA-N	534.963	3.334	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@@H](NC(=O)NC1([C@@H]3CCCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1	49793804	XELUCKUTDASFKL-JSCFSVCUSA-N	705.963	3.376	0	1	KGAF	
O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCc3ccccc3)CC2)C(=O)N1	72107026	USAJQJNNFJUVKH-UHFFFAOYSA-N	526.593	3.207	0	1	KGAF	
CCCC(=O)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1	72107616	AMJMMHUBNHQWSR-VWLOTQADSA-N	502.541	3.144	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O	72170299	MMAORSUEQNBITE-VJLURNNQSA-N	647.861	3.342	0	1	KGAF	
O=C(O)CC[C@@H](NS(=O)(=O)c1ccc(COc2cccc(/C=C3\SC(=S)N=C3O)c2)cc1)C(=O)O	73197603	CBWGOJDQVZCKCL-LVSMMTLPSA-N	536.609	3.191	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCCCN(C)C	82084366	BFKNFDNWHDARFT-LJQANCHMSA-N	513.085	3.274	0	1	KGAF	
O=C(O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1)c1ccccc1	88386008	ASJUQSLSTRJAEF-BJKOFHAPSA-N	561.961	3.256	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95536610	YFWWSZURMBTMQS-SKXFTCKDSA-N	825.964	3.180	0	1	KGAF	
CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1=O)S(=O)(=O)c1ccc2ncsc2c1	95552411	IEGPAJWGLZIYIW-RBZQAINGSA-N	575.709	3.491	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)CCO)[C@H]2O)[C@@]2(C)C[C@H](C)[C@H](O2)[C@H](C)[C@@H](O)[C@]1(C)O	95611218	NJKSIPRBZKSPLT-ZPSSFJNKSA-N	731.965	3.015	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95853191	VPWIZKHQYUSQSD-BCDQWZCSSA-N	546.624	3.415	0	1	KGAF	
O=c1ccn(COCCCS(=O)(=O)C[C@@H](c2ccc(F)c(OCC3CC3)c2)c2cccs2)c(=O)[nH]1	96172680	FTSBOUYUPZENIG-IBGZPJMESA-N	522.620	3.137	0	1	KGAF	
CCCN/C=C1/C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21	96902292	FKNGEWOMRQEBKU-HGABMJCPSA-N	656.802	3.086	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	101286002	JHNAQAVZQKWQRE-SFTDATJTSA-N	534.621	3.406	0	1	KGAF	
C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2[C@@H]3CC[C@@H]2COC3)n1	101336052	DOIHBCAHVZCZBV-MWVDVNALSA-N	627.750	3.163	0	1	KGAF	
CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1Br)[C@H]1[C@@H](C[C@H]3C)C1(C)C	103224634	DNFDWLNJFMLVHJ-QVFPCUKTSA-N	531.443	3.442	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104365222	DAFQIBHQWSTFFK-CLJLJLNGSA-N	557.091	3.304	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3cc(OC)c4ccccc4n3)nc(NC[C@@H](C)O)c2cc1OC	105110703	ZESLAXGXIVMGKD-QGZVFWFLSA-N	534.617	3.205	0	1	KGAF	
Cn1c(N2CCO[C@@H](c3ccc(N4CC[C@H](N5CCCC5)C4)cc3)C2)nc(-c2ccncc2F)cc1=O	113091322	WMHYIINKBDWNRA-BKMJKUGQSA-N	504.610	3.234	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)OCCOCCN3CCNCC3)cs2)c1	163559769	GWBHFMQRJILOCY-GDLZYMKVSA-N	683.828	3.487	0	1	KGAF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CON1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	169369980	ASYDZESOXVSRHJ-ATJSRDRVSA-N	587.673	3.363	0	1	KGAF	
COc1cc([C@@H]2[C@@H](C(=O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C	169690796	FBEAOSKQLLDCIF-BJKOFHAPSA-N	514.644	3.465	0	1	KGAF	
O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](c3ccccc3)N3CCNCC3)s2)s1)[C@H](c1ccccc1)N1CCNCC1	169697782	HPBMRZIUKFYHDM-HNRBIFIRSA-N	660.874	3.125	0	1	KGAF	
CCn1cc(-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c(-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1	198439284	XVXYXUQCGWHPKG-LBPRGKRZSA-N	525.994	3.347	0	1	KGAF	
Cn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(Cl)cc4Cl)CCC(F)(F)CC3)CC2)c1	223014054	SVTJRSGUECLTMX-UHFFFAOYSA-N	550.459	3.411	0	1	KGAF	
CC(C)=CC[C@H](O[C@H]1O[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)/C(C)=C/C[C@]1(O)[C@H](/C=C(\C)[C@H](O)CC=C(C)C)C(=O)[C@@H]2CCC[C@@H]2[C@H]1C	255202894	COXASWQGDUJOQF-UWDKDVCJSA-N	750.967	3.390	0	1	KGAF	
O=C(c1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2c1)N1CCN(CCO)CC1	587179623	ZXCCYAJIEVHTRL-UHFFFAOYSA-N	602.214	3.189	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2ccc(Cl)cc2)(c2ccccn2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286672	SBDNEJRCPIGLTQ-NJKJOPCWSA-N	648.064	3.083	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1	587845713	RXMWZAOYRADJDZ-MQWOPBJLSA-N	545.434	3.402	0	1	KGAF	
CCCc1ccc([C@@]2(CCC(=O)O)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1	961788157	QRQVPBJIHZRNNY-DWDWHFOYSA-N	571.674	3.439	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12CCN(C)C[C@@H]2C(=O)OC	962987136	LTVSWQXDDGDTIA-JIPXPUAJSA-N	515.006	3.335	0	1	KGAF	
COc1ccc2c(c1OC)[C@](C)(c1ccc(S(=O)(=O)N(C)CC(=O)O)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963816593	FJTJFWPRJCFZRR-HKBQPEDESA-N	605.669	3.421	0	1	KGAF	
CN1C(=N)N[C@](C)(c2sc(-c3nnc(-c4ccc(-n5cccn5)cc4)o3)cc2Cl)CS1(=O)=O	1772592664	MSDKNBBSDUWPBS-FQEVSTJZSA-N	503.997	3.319	0	1	KGAF	
CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(CCC(C)C)c3)n(C)c2)n(C)c1	1857609547	IXKUPPFJGUUTIC-UHFFFAOYSA-N	566.707	3.356	0	1	KGAF	
CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N(C)S(C)(=O)=O)cn23)CC1	1857649361	BMERVBUTAVTNOP-UHFFFAOYSA-N	510.447	3.368	0	1	KGAF	
COc1ncc(-c2ccc3c(c2)N=C(N2CCN(CCCO)CC2)CO3)cc1NS(=O)(=O)c1ccc(F)cc1F	1857651011	PNQPTSVCXHXCME-UHFFFAOYSA-N	573.622	3.259	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)Cn3cc(-c5ccccc5)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	1857765475	BGWJSLCPSDJFQY-JEFBXYLFSA-N	598.612	3.492	0	1	KGAF	
CO[C@H]1CO[C@@H](OCC[C@@H](CC[C@H](C)[C@@H]2C[C@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5[C@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(C)C)[C@H](O)[C@H]1O	2356366205	BXXPBXYXAWAFBG-AQGVATEYSA-N	626.872	3.107	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@@H](OC(=O)c5ccccc5)[C@@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(OC(C)=O)[C@H]1OC(=O)c1ccccc1)[C@@]2(C)O	2356375568	BSWSCSMJOUKQGT-VUXHBQFASA-N	915.898	3.374	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@H](C[C@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1	2356432996	RSWCRIZKTCXEMI-PSDLRVISSA-N	662.784	3.445	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)CNC(=O)[C@H](C)C1	2356496408	INYUFROKXKFBJE-KKXBDNRESA-N	580.520	3.089	0	1	KGAF	
COc1ccc(C=CC(=O)OC[C@H]2O[C@@H](O[C@@H](CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	2356516670	FRZOQPPWSKEZAA-VOHJHYAYSA-N	666.720	3.089	0	1	KGAF	
CCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H](C(C)=CC[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@]2(O)[C@H](C=C1C)OC(=O)[C@H]2C	2356573716	YABKAVBLXPBVRQ-SXBLIWLXSA-N	578.655	3.109	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](NC)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC)CC[C@H]1CNCCO	2356838553	MBCRPVIKTHMWHR-VHUKTZEPSA-N	631.903	3.337	0	1	KGAF	
CCCCC[C@@H]1C2=NC=CC2=CN1O[C@@H]1[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]1O	2356863088	UPMQCPYVVXICPN-MXDGRGFFSA-N	676.675	3.426	0	1	KGAF	
CC=C(CO)C(=O)O[C@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2cc[nH]c(=N)c2C2=CCC4=C2[C@H](CC2=CN[C](N)C=C2C4)[C@@]1(C)O3	2356864189	UFTRPTGVHRBXBX-IYMWBIGKSA-N	677.734	3.302	0	1	KGAF	
CC[C@@H](C)CNCCc1c2c(nc3cc4c(cc13)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	26945472	HCYDKNZCBDCGFI-BCOMRZATSA-N	519.598	3.029	0	1	KGAF	
CC(C)[C@H](NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	29559203	ASBHKJRLCRGYTJ-KWMCZYFOSA-N	563.683	3.162	0	1	KGAF	
CN1CCN(C(=O)CSc2cc(-c3nn(CCCN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1	49775130	APAYPCUJJFQAJM-UHFFFAOYSA-N	725.904	3.230	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)NCC(=O)N1CCN(C2CCCC2)CC1	72178911	WIKURVLPCANQFL-HWNGMCCRSA-N	621.687	3.085	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Br)ccc5[nH]4)nn3C)nc2n(CCC)c1=O	73312322	DOKHKQAPSVBYBJ-UHFFFAOYSA-N	541.410	3.325	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198124	YUNXTNFTMZNEBW-FQUZAXHOSA-N	517.667	3.097	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	82199336	IGPJPSXIWMVZKT-RPWUZVMVSA-N	527.618	3.033	0	1	KGAF	
Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cc(F)cc(F)c2)[C@H](NC=O)CC3)c1	88261091	ZPKTZZFUEATCLU-LOSJGSFVSA-N	503.571	3.048	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C	95606278	DLVFMDJVJLFXDL-AYWPUXCDSA-N	860.107	3.178	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C	95686858	FGZVYTDOFXFLTK-HOOSLVGPSA-N	530.597	3.449	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@@H](C)[C@@H](OC)CN(C)C3=O)c1	95690389	CTXMNAKEZUVJQX-QLVXXPONSA-N	610.733	3.466	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)c3cnccn3)cccc2C1=O	95833933	CUAGWGKXWFAKJE-RNHFSVANSA-N	503.603	3.081	0	1	KGAF	
O=C(Cc1ccc(F)cc1)NCCNC(=O)C1(NC(=O)c2cccs2)CCN(Cc2ccccc2)CC1	96921957	KRJMWENBTQQNRV-UHFFFAOYSA-N	522.646	3.127	0	1	KGAF	
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	100777699	VKJLHZZPVLQJKG-XFMFSFTKSA-N	506.724	3.026	0	1	KGAF	endogenous,in-man
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	104559042	NYUYPPYQCBDJSL-YFJHUXEUSA-N	517.667	3.002	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(NCc3cnc4[nH]c(N)nc(=O)c4n3)cc1)C(=O)O)CC2	163115897	PKQUHPGLWCRZQZ-UIOOFZCWSA-N	796.863	3.449	0	1	KGAF	
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	169302787	UTTLXGDLSXWDJI-DVFQSODGSA-N	729.949	3.282	0	1	KGAF	
CCNC(=O)Nc1nc2cc(-c3cncc(OCCN4CCOCC4)c3)c(OC[C@H]3CCOC3)nc2s1	169340141	AZVOQBVEWXMNPO-KRWDZBQOSA-N	528.635	3.021	0	1	KGAF	
C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	299811024	LTIGQXAZCWNCKZ-IEZKXTBUSA-N	510.606	3.410	0	1	KGAF	
CC(=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)C(C)(C)[C@@H]1CC3	299844764	YXJLYIQLPDKZAE-OQWQLHCUSA-N	614.754	3.429	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c4ccc(Cl)cc4)[nH]c3c2)cc1	586939136	ZLYHRLDOVLVQBF-QFIPXVFZSA-N	613.139	3.480	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(CNS(=O)(=O)c4ccc(F)c(F)c4F)[nH]c3c2)cc1	587136136	WBTNHNBFAGEJCO-UHFFFAOYSA-N	526.518	3.268	0	1	KGAF	
COC(=O)c1ccc(-c2ccccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587305526	FQDWRAIFVAJZEH-DPCMOAADSA-N	656.640	3.091	0	1	KGAF	
Cc1cc2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)oc2cc1C	587312925	ACTGASUQKXXPQS-RHDLFITASA-N	590.581	3.000	0	1	KGAF	
CC[C@]1(c2ccc(Br)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315885	BNZWPHUBDILMPN-LMIYGUGESA-N	635.485	3.025	0	1	KGAF	
C[C@@]1(C[C@H](c2ccccc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320086	NVZKUQQUXLEKFM-CNYFPJGOSA-N	724.715	3.247	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@@H]1C(=O)OC	587473913	AHFCZTROVQEBPV-BTYSJIOQSA-N	551.596	3.166	0	1	KGAF	
Cc1nccn(-c2ccc(-c3cc4cnc(NC5COC5)nc4n(C[C@@H]4CCNCC4(F)F)c3=O)c(Cl)c2)c1=O	653899308	SNHDCUDTVCJVGD-KRWDZBQOSA-N	570.000	3.022	0	1	KGAF	
COc1ccc2c(c1)[C@]1(C(=O)[C@H](c3ccccc3)O2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961953511	SRODXFPLCLBDHF-XVGPNZQGSA-N	619.674	3.333	0	1	KGAF	
C=CC(=O)N1CCN(c2nc(OCCCN(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1	1857548891	QPPKEDSKOLGNPO-UHFFFAOYSA-N	516.646	3.063	0	1	KGAF	
NS(=O)(=O)c1ccc(-n2nnc(-c3nc(SCC(=O)c4ccccc4)n[nH]3)c2-c2ccccc2)cc1	1857601954	YLFKKSPVDBHVJQ-UHFFFAOYSA-N	517.596	3.342	0	1	KGAF	
CC[C@@H](C)CN(CCO)C(=O)Cc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc3n[nH]cc3c2)ccc1F	1857759208	BTWGETGNRRHGOX-AKJBCIBTSA-N	536.608	3.378	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C[C@H]3[C@H](OC(=O)c4ccccc4)[C@@]1(OC3(C)C)[C@](C)(O)C[C@H](O)[C@@H]2OC(C)=O	2356333119	NQIMWYUGXRUKFK-NVFIPZHUSA-N	610.656	3.002	0	1	KGAF	
CNCC1CCC(Oc2cc(CC[C@H](C[C@H](O)[C@H](CO)Cc3cc(OC)c(O)c(OC)c3)OCO)ccc2O)CC1	2356364026	ORUFXRVDYWGEBC-MTQXDUHBSA-N	577.715	3.142	0	1	KGAF	
CC[C@H](C)CCC=CC=C(C)[C@H](O)CC=CC=CC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](COC(=O)C=CC=CCC[C@H](O)CC)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)O[C@]2(OCc3cc(O)cc(O)c32)[C@@H]1O	2356399538	YKYGJTLYLZXNDB-YXLDBFKYSA-N	903.028	3.036	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H]([C@H](Cc1ccccc1)C[C@@H]2C)[C@@]31CN(C(=N)NC)C=C[C@@H]1CNC	2356440366	ZCLYZVBOVHZNKP-KPEYHJPISA-N	536.717	3.249	0	1	KGAF	
CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@H](OC(=N)O)[C@H]4O)c(C)c3oc2=O)ccc1O	2356473101	SKDOTZXKWCZSIK-ZYWWQZICSA-N	598.605	3.387	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1	2356496411	INYUFROKXKFBJE-ZLGIVVLRSA-N	580.520	3.089	0	1	KGAF	
CC(=O)OC[C@]12[C@H](Oc3ccccc3)C(=O)[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@](C)(O)C[C@@H](OC(C)=O)[C@@H]2Oc1ccccc1	2356668589	UYXVZENRQIZTDR-BBCUAZJASA-N	610.656	3.196	0	1	KGAF	
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(N)c2O)C(=O)O[C@H](C)[C@H]1OC(=O)C(C)C	2356791244	IMSYIYUBXNRUQG-PAERJLFZSA-N	506.596	3.104	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@]23[C@@H](C(=O)O)C=C[C@H]3C2=C[C](N)NC=C2)c1O	2356850225	QZEPWYCWDDYSON-RXKCETKVSA-N	750.866	3.141	0	1	KGAF	
COc1ccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cn1	72135764	ZNCMIZLETLZYIQ-HHHXNRCGSA-N	564.668	3.189	0	3	KGAF	
CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1Cc1ccccc1	95604915	DKDCHATZSCXCAI-UIOOFZCWSA-N	524.706	3.350	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccccc1)C(=O)N2	756142	BDONYSQLGWGLMA-WUFINQPMSA-N	532.685	3.398	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(N)=O)ccc1O2	768155	BOIYANRFMYVEHY-SANMLTNESA-N	561.683	3.215	0	1	KGAF	
C[C@H](C(=O)OCC(=O)Nc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O)N1C(=O)c2ccccc2C1=O	12655931	AHEFGUQJDOYHDF-CYBMUJFWSA-N	516.893	3.282	0	1	KGAF	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NCNC(=O)c3ccc(NC(=O)c4cccnc4)cc3)cc2)n1	27200500	YRSJCZHUKLDIIN-UHFFFAOYSA-N	531.598	3.341	0	1	KGAF	
COC(=O)c1cc([C@@H](C)NC(=O)CNC(=O)Nc2ccc(C(=N)N)cc2)ccc1OCc1ccccc1	27206215	ILFVJSGGVQDQIN-QGZVFWFLSA-N	503.559	3.335	0	1	KGAF	
O=C(NC1CC1)[C@H]1O[C@H](n2cnc3c(NCCc4cn(Cc5ccc(Cl)s5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O	27434848	QLSNBEVIYXFCIW-IMBSWCNGSA-N	594.097	3.097	0	1	KGAF	
NC1=NCCSc2cc(CNC(=O)Cn3c(-c4cccc(N)c4)c(Cl)nc(NC4CCC4)c3=O)ccc21	28709914	DAJGBJRYEALKQA-UHFFFAOYSA-N	538.077	3.238	0	1	KGAF	
Cc1cc(COc2ccc(C(=O)NC[C@@]3(C4CCN(C)CC4)C(=O)NC(=O)N=C3O)cc2)c2ccccc2n1	28892588	WUUXXJBNJKDVJH-UHFFFAOYSA-N	529.597	3.387	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)c1nc2ccccc2[nH]1	43023088	OEZKDFBBWQUWLW-SZJUTTIESA-N	539.636	3.096	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)nc(NC[C@H](C)O)c2cc1OC	82118325	SXALKKWABDUUSV-HNNXBMFYSA-N	515.998	3.064	0	1	KGAF	
COCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@@H]2C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]2(C)[C@](O)(C(C)=O)CC[C@]32O)C1	84616333	SCQGRFRKHBECFU-UWXMIZDQSA-N	562.700	3.181	0	1	KGAF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95610420	FCOYXQPFLLIZFE-YDPTYEFTSA-N	752.935	3.347	0	1	KGAF	
COc1ccccc1NC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95717040	VHCWNMHMOJODGV-BXTJHSDWSA-N	521.412	3.237	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95849224	ZIDNVUAEHJIKAZ-QLODZENZSA-N	641.168	3.286	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95862469	RBLAJUHVOYBQPD-CZBREUMFSA-N	619.737	3.476	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C	95868391	HLIQDYQETVADJC-YDIMBITNSA-N	512.607	3.310	0	1	KGAF	
CN1CCN(c2ccc(NC(=O)Nc3nc4cccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc2)CC1	96169615	MIJHXEBQHOJJFL-UHFFFAOYSA-N	505.604	3.196	0	1	KGAF	
C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCNCC4)cc3)cc2)nc(N2[C@@H]3CC[C@@H]2COC3)n1	101336030	FFOSMKDQFMVOLX-SACAOSOOSA-N	585.713	3.185	0	1	KGAF	
CC(C)Oc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1	101588127	UJROOJDBGFVVCM-PGWJBFNOSA-N	534.579	3.248	0	1	KGAF	
CO[C@H]1C[C@@H](OC)C[C@H](OCCN2CCC[C@@H](COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)C2)C1	101645200	ZVJDGFQQAMPVGR-JFDBCFPISA-N	516.635	3.054	0	1	KGAF	
CC(C)C[C@@H](NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O	118537747	VHMFEJZSTGNPGW-JOCHJYFZSA-N	535.066	3.422	0	1	KGAF	
CCN(C)C(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC	144997406	ULCYWMRIURUCDF-OALUTQOASA-N	520.634	3.243	0	1	KGAF	
CCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)CCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(CCC(C)C)S(=O)(=O)c2ccc(NC(C)=O)cc2)NC1=O	150522473	AGTAFMHGZWVOJS-OWIVKRMQSA-N	875.099	3.378	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CO)C(N)=O	150555105	MRCDHZSNHRPKED-QLOHMNONSA-N	991.130	3.160	0	1	KGAF	
C[C@H](NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	169308417	XORAKKBJLPFVJF-FSSWDIPSSA-N	609.624	3.407	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C(C)(C)C)c2ccco2)C(C)=C1C3(C)C	169338672	GSTQCNUWIYKEKK-UNJRHLOJSA-N	865.882	3.214	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	238778778	OMVRKRVDDRUXPW-LYEKYFJLSA-N	500.684	3.183	0	1	KGAF	
C[C@@H]1O[C@H](O[C@H]2[C@@H](O)CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	255275046	WDMVDZAINQLOMZ-HNQJMTEOSA-N	869.099	3.092	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(C(F)(F)F)cnc4[nH]3)cccc12	586934348	GITHQWQVOOGZED-INIZCTEOSA-N	506.510	3.091	0	1	KGAF	
C[C@H](c1ccccc1C(F)(F)F)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289292	OFKGNJGJMMOVNO-BZLRHBTOSA-N	632.584	3.477	0	1	KGAF	
CCn1nc(C)c(-c2nn(-c3ccccc3)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1C	587298218	LANWSAZUJUNUGP-JFFCVFCGSA-N	710.740	3.323	0	1	KGAF	
CC(C)(C)C1CCC([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587311343	CNMHGKQNUPRGQN-PFFNIXPMSA-N	584.662	3.117	0	1	KGAF	
CC(C)[C@H]1CCc2ccccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587311990	IOHJOGVQVHOHNO-ZKHIAVALSA-N	604.652	3.010	0	1	KGAF	
COc1cc2c3c(c1)O[C@@]1(C(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)cc4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O	587453885	PYLYRJIENIHOGS-VOGUKDHDSA-N	754.697	3.003	0	1	KGAF	
O=C1OCC/C1=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1ccc2cc(Br)[nH]c2c1=O	653880670	PMVFVUJBYXVYHO-FTVHFASLSA-N	603.420	3.038	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C	962043351	JRPCMSHNHGZXJT-LJUFQOGVSA-N	638.765	3.302	0	1	KGAF	
CC(C)c1nn(C)c2c1[C@]1(C=C[C@@]3(C)C(=C1)CC[C@@H]1[C@H]4C[C@@H](C)[C@@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]13Cl)NCC2	962904080	BEAITSBFDOAQML-AERPRPHASA-N	558.163	3.494	0	1	KGAF	
Cc1nnc(-c2ccc(N3CCN(S(=O)(=O)c4ccc(OC(C)C)cc4)CC3)cc2OCC(=O)O)s1	1772592156	FXIVHOSCWGHDMS-UHFFFAOYSA-N	532.644	3.275	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ncnc(N6CCOCC6)n5)CC4)cc3n2)cc1Cl	1857606482	DZLQVDPQSVZKGF-UHFFFAOYSA-N	537.024	3.020	0	1	KGAF	
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O	1857628402	QOKVJCWRNJMDNT-NUXXNWGHSA-N	888.833	3.395	0	1	KGAF	
Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCS(N)(=O)=O)C4)C3)cnc12	1911582163	JNVDHPRSSPTENB-SJORKVTESA-N	552.532	3.488	0	1	KGAF	
COC(=O)CC[C@]1(C(=O)O[C@H]2CCC[C@@H](C)OC(=O)c3c(O)cc(O)cc3CC(=O)C2)OC(=O)C(O)=C1c1ccccc1	2356323030	FZQBVILAADTZJV-DZSAJCOCSA-N	596.585	3.459	0	1	KGAF	
CCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@@H]2OC(=O)C=CC=CC[C@H](O)[C@H](C)CCCC=C[C@@H](C)CC)[C@@H](O)[C@H](O)[C@H]1O	2356399070	LZJLUBUKNPNGNF-PKDYCVRESA-N	836.969	3.033	0	1	KGAF	
COC(C)(C)[C@H]1O[C@]23O[C@@H]1C[C@H](C)[C@@H]2[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O	2356486382	PMHQEEVEMWGOAI-STDGUKKHSA-N	664.877	3.136	0	1	KGAF	
CCCCC[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1	2356534116	HDDHDDSDLAXXTL-FZTDQTOTSA-N	586.774	3.176	0	1	KGAF	
COc1cc(C)c2c(c1OC(C)=O)Oc1c(c(C)c(OC(C)=O)c3c1[C@@H](OC(C)=O)OC3=O)OC2=O	2356609669	JKZFJBYDQKHTDZ-DEOSSOPVSA-N	500.412	3.220	0	1	KGAF	
CCC(=O)O[C@@H]1[C@@H]2[C@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](O)[C@]2(OC(C)=O)C[C@]1(C)OCC(C)C)[C@@H]3[C@H](C(C)(C)OC(C)=O)C=C[C@H]4OC(C)=O	2356644400	DQTXQTDQFGPFKI-JXAMNRSPSA-N	680.788	3.218	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O)C[C@@]65C)C3(C)C)[C@@H]2O)O[C@H](CO)[C@H](O)[C@H]1O	2356768624	PNPVMENEJDLJTJ-YIDOJKQZSA-N	807.031	3.375	0	1	KGAF	
CC(C)=CCC[C@](C)(O)[C@@H]1[C@H]2C[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O[C@@H]6OC[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@@]13C(=O)O2	2356814382	CAVXLQCKDADHDE-ZUSJFFERSA-N	829.015	3.108	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC1=O	2356822548	FWRMXZJICBUHLB-XTASLGQOSA-N	678.960	3.185	0	1	KGAF	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]21	59796527	AOOMOTBTLDPMHP-QZGNXELUSA-N	552.450	3.154	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2	4357066	PHMFNCZXSQKENC-SSEXGKCCSA-N	632.758	3.284	0	1	KGAF	
CC(C)[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2ccc(cc2)OCCCCNC1=O	14943192	AOOUKNIZXIPRPV-KUXCXQDQSA-N	582.742	3.071	0	1	KGAF	
C[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)Nc1nnc(S)s1	14948795	QJVFJOYLFWWFDX-UZLBHIALSA-N	584.749	3.079	0	1	KGAF	
N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)C3CCCCC3)CC2)c1	26831333	ZPXYCOTYQCAIOD-MUUNZHRXSA-N	575.735	3.265	0	1	KGAF	
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)c1ccccc1	28572212	VAQVHYUGAUVNMW-AWBNKPJQSA-N	750.938	3.146	0	1	KGAF	
COc1cc([C@@H]2SC[C@H]3C(=O)N4[C@H](c5cc(OC)c(OC)c(OC)c5)SC[C@H]4C(=O)N23)cc(OC)c1OC	28823755	BSESKALUIYIAGI-PNNQTHCFSA-N	562.666	3.337	0	1	KGAF	
C[C@H](Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)N1CCN(c2ccc(Br)cc2)CC1	29059769	LAHZJSOACGPWCR-KRWDZBQOSA-N	566.456	3.111	0	1	KGAF	
CCCNC1CCN(S(=O)(=O)CC[C@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(OC)cc2OC)CC1	49709839	XPPJMZLNLXTIMY-HSZRJFAPSA-N	565.758	3.398	0	1	KGAF	
OC[C@H]1O[C@H](n2cnc3c(NCC4c5ccccc5-c5ccccc54)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O	49767055	OJPXCGUKWGOAHM-TXGFFYAOSA-N	536.592	3.406	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1	82213858	NRECQANAGCRJLV-CAOCKLPOSA-N	521.639	3.462	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C	82236433	RLVKIMFJWVLHBI-UKDVSSAZSA-N	526.703	3.217	0	1	KGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	82236972	JYLNFTABVQAXLN-BTZRARBUSA-N	527.065	3.209	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCc4ccncc4)O[C@@H](CO)[C@H]2O3)cc1	95796309	ROVUQPAUMQSBIT-HFFYFMGZSA-N	518.570	3.435	0	1	KGAF	
CN1CCN(c2ccc(Nc3nc4c(CCc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1	96169714	OJBMHPTUTSLBOR-UHFFFAOYSA-N	519.675	3.406	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(COC(C)=O)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)[C@@]1(C)OC(=O)/C(C)=C\C	102936848	GJRRUWXAOKVFEV-AFWHDFIPSA-N	556.652	3.145	0	1	KGAF	
CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1OC(C)C)[C@H]1[C@@H](C[C@H]3C)C1(C)C	103224647	RPYQHLFMJJMWTN-CREBYQTMSA-N	510.627	3.467	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](C)C(=O)N2	104337069	KJOIHBLBLCBFBP-DKGMKSHISA-N	580.726	3.306	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1	104344657	XBXCOOJDXGUEQW-WUFINQPMSA-N	607.752	3.472	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104539813	DGFDCOZCYVLGBE-RPWUZVMVSA-N	571.671	3.431	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)cs1	104950843	AJJSOHTWHITDEN-FGZHOGPDSA-N	536.654	3.309	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cnccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	105115154	AWKCWOKFQOXXHY-UHFFFAOYSA-N	568.682	3.476	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)CCOc4ccc(F)cc4)C3)nc(NCCCN3CCOCC3)c2cc1OC	105130608	PATGIBSCJOVWLO-JOCHJYFZSA-N	582.677	3.084	0	1	KGAF	
COc1ncc(-c2nn3c(-c4ccnnc4)cnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F	113869648	YBPINIBANNZBJJ-UHFFFAOYSA-N	501.500	3.397	0	1	KGAF	in-vivo
CCOC(=O)N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cc(OC)c3ccccc3n2)CC1	136225158	WIQBRMWASMRJQN-VWLOTQADSA-N	529.597	3.367	0	1	KGAF	
COc1cc(C(=O)Nc2cc(C#N)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12	145346992	JHXVJUWKZKHIAT-MOPGFXCFSA-N	522.569	3.374	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc(O)c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C	150342151	BOYVBTQTUISOKQ-QDPHNKLRSA-N	869.036	3.415	0	1	KGAF	in-vivo
COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	164254132	XEMPOLHLKCSTSP-QPVYNBJUSA-N	685.844	3.132	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccsc3)nc(-c3ccccc3)n2)CC1	168071828	MZJBTSWSBMERIZ-FQEVSTJZSA-N	551.625	3.136	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)NCCCCCO	169325949	ZRYOCERIMLPMPB-PWHFEESISA-N	586.815	3.017	0	1	KGAF	
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)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C	255273789	VRIIDCOLNSFSHH-TUVHBGAESA-N	638.883	3.296	0	1	KGAF	
C/C(=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	257542795	SLPPUMWTJMNBCW-LGRMCJHKSA-N	638.883	3.296	0	1	KGAF	endogenous,in-man
COC(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2n1	586913425	ZBPMSNBOXJYWOK-UUULYIQFSA-N	595.693	3.142	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(O)cc2)[C@H]1[C@H](CCc1ccc(Cl)c(Cl)c1)O3	587286373	PVUOCVHEWDQBMA-LBHUOWRASA-N	619.450	3.204	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc4ccc(C(F)(F)F)cc4n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288314	GWJPVJZOSKHOOZ-QYTFUOJBSA-N	641.551	3.204	0	1	KGAF	
Cc1ccc2nc(Cl)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2c1	587289661	GGAXIQQPSPPSJH-WSWROVAQSA-N	622.026	3.147	0	1	KGAF	
CC(C)CCOc1ccccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307857	LPXDCISOFZVWOH-NSBDNBHFSA-N	608.640	3.062	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)CC2)cc1	587659156	YJGYNMISCDNDGA-UHFFFAOYSA-N	538.576	3.297	0	1	KGAF	
COC(=O)C(C(=O)OC)c1cc(OC)n(-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)c1OC	587945235	JCJBYYLHAISNAQ-UHFFFAOYSA-N	662.635	3.098	0	1	KGAF	
O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@]2(N1)c1ccccc1OS(=O)(=O)[C@H]2C(=O)Nc1ccccc1	962637589	MNEQBXCJLVWHPF-PTLVVNQVSA-N	548.495	3.157	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(c1ccc(N2CCNCC2)nc1)C(F)(F)F	963132358	AJMQALHPSNXOHF-VFNWGFHPSA-N	513.542	3.000	0	1	KGAF	
C[C@]1(Cn2cnc(I)c2I)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963227237	GCPKXRUGFIAPGO-KBXCAEBGSA-N	574.160	3.155	0	1	KGAF	
C[C@@H](Oc1ccc([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cc1Cl)C(=O)O	963688806	WFLAEODSNDRCDS-NHVFDXCNSA-N	538.984	3.395	0	1	KGAF	
CC[C@H](C)[C@@H]1NCc2ccccc2CC=CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	1857743597	LROSZUYRKYKZTQ-YRXNKSPZSA-N	518.702	3.384	0	1	KGAF	
C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C(C)C)ccc4n[nH]cc24)C3)CC1	1911580552	PQYZPEBTMDDKNX-NRFANRHFSA-N	544.704	3.347	0	1	KGAF	
COc1cc([C@@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@H]2COC(C)=O)ccc1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356476150	BVKLRJRBEWRCFB-GZLDQGLYSA-N	774.769	3.442	0	1	KGAF	
COC(=Cc1ccc(O)cc1)C(=O)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@@H]1OC(=O)[C@H]1C=Nc2cc(Br)c(O)cc21	2356601051	HGYNMJBWPQUEQZ-DMGDPNCRSA-N	656.442	3.361	0	1	KGAF	
C[C@H](CCC=C(CO)CO)[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	2356608666	SIHQLSDQWIFIMC-SZQDENBHSA-N	636.867	3.075	0	1	KGAF	
C[C@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@@H]2C=C[C@@H]2[C@]4(C)CC[C@@H]([C@H](C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@@H]5[C@H](N)[C@H](O)[C@H](O)[C@]5(O)CO)[C@H]4CC[C@]23C)C1(C)C	2356718495	XPQQFLOBGARKSQ-FGRJLVNZSA-N	736.044	3.141	0	1	KGAF	
C[C@@H](CCC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)COS(=O)(=O)O	2356804033	AAGBBYVUUYYMQU-BSRCKNAQSA-N	532.740	3.325	0	1	KGAF	
CCOC(=O)c1cc(C(=O)O[C@@H]2C[C@@H]3CCN(C)[C@@H]3[C@H]3c4cc5c(cc4C(=O)O[C@H]23)OCO5)c(C)nc1C	14928842	CIGBOXJOIYMZFE-WATYMUHGSA-N	522.554	3.176	0	1	KGAF	biogenic
N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccc(Cl)cc2)C(=O)c2nccs2)C1	26498411	VTQJRINODAZATN-RZDMPUFOSA-N	678.259	3.374	0	1	KGAF	
CCc1ccc([C@H]2CN3C(=O)CN(CCCN4CCOCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1	26787398	XOJKMCLZVULXBO-AYWVHJORSA-N	500.643	3.484	0	1	KGAF	biogenic
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O	27554812	BWEGTAQVOZUNIS-ABANCFTRSA-N	674.839	3.127	0	1	KGAF	
Cc1ccccc1N1CCN(C[C@@H](O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(N)=O)C3)CC1	28457028	WNGWMWWYOSHKHO-JOCHJYFZSA-N	600.505	3.083	0	1	KGAF	
CCCN(C(=O)[C@@H](CC(=O)O)C(=O)O)C1=C(C)C[C@@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O	28869579	JBDGQWLVCASPKI-YADHBBJMSA-N	520.586	3.132	0	1	KGAF	
CCCN(CCC)S(=O)(=O)c1ncc(C(=O)Nc2ncc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC)cc34)cn2)cn1	34802999	BXDOBQYUCLJNAE-UHFFFAOYSA-N	680.792	3.126	0	1	KGAF	
CON[C@H]1CC[C@@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1	45260964	GWYUTDIWKSTOGJ-RVUATISTSA-N	518.649	3.016	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	58627098	YGRWTFVDMXHDOB-KTARVVEZSA-N	738.927	3.146	0	1	KGAF	in-vitro
Cc1nsc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1	66077841	YAQNYFRHXMKRGE-HJPURHCSSA-N	527.688	3.464	0	1	KGAF	
CCN(CCCc1ccnc(F)c1)CCNC(=O)c1cnc2cc(I)ccc2n1	71318458	GXHLCNNPAFDLTF-UHFFFAOYSA-N	507.351	3.453	0	1	KGAF	
C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1	72178839	XRICMNUNFOJQLQ-HKBOAZHASA-N	544.674	3.061	0	1	KGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(OC)cc1)CC3	82200911	BDAGDLYSRABRAV-QGZVFWFLSA-N	517.586	3.354	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1	82236128	IFFUHCDIAPUJGS-AHKZPQOWSA-N	520.674	3.254	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2CSC(=N2)[C@@H]2CCCN2C1=O	85639653	HZAZEDLRNHGRDX-JTGCAEPDSA-N	693.896	3.143	0	1	KGAF	
CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1	95554003	BXNGSUWUIWURRP-UHFFFAOYSA-N	537.665	3.197	0	1	KGAF	
CN1CCN(Cc2ccccc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)CC1	95607653	LZPOTBPVUFSMFO-ROJLCIKYSA-N	615.222	3.178	0	1	KGAF	
COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)(O)CP(=O)(O)O)ccc3OP(=O)(O)O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	95617128	UZFDLFVNHZEZJR-QGZVFWFLSA-N	789.580	3.090	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95681146	QLZPZBLSBLKARK-KYTVRQNUSA-N	513.635	3.286	0	1	KGAF	
C[C@@H]1CCCCO[C@H](CN(C)C(=O)c2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95753079	ODNWKNHKBXENDA-RWJVBYDYSA-N	656.806	3.184	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)CC1CC1	95832678	OXMRNLOAPCUKTE-MHPIHPPYSA-N	501.649	3.049	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@H](C(=O)O)[C@@H](C)O)c(OC)cc2[C@@H](c2ccccc2)N1	96270842	OVWKWEYMUOUHFR-RSYUDSDASA-N	518.676	3.424	0	1	KGAF	
CN(C1CCN(C(=O)c2ccccc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1	103251108	ZIMPDMWFLXDFDG-UHFFFAOYSA-N	504.552	3.034	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC	104574453	FHWUELUBIOOWIW-MDUZDMNTSA-N	557.688	3.029	0	1	KGAF	
COc1ccccc1C(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1	105228117	AKMXIICCGHVDMI-FQEVSTJZSA-N	541.608	3.306	0	1	KGAF	
CN(C(=O)OC(C)(C)C)[C@H]1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1	117612153	LLLIKZIQDJKORE-OTWHNJEPSA-N	506.673	3.224	0	1	KGAF	
COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccnc3ccccc13)N(C)[C@H]2c1ccnc2ccccc12	137362507	UIHCXYXGFGNYNJ-FCCHYQJHSA-N	538.604	3.344	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)O[C@H]4CCC[C@H]4O)cc3)c2C1=O	142180887	RGNQJTNYOBMGJT-WMQCIHAUSA-N	539.633	3.464	0	1	KGAF	
Cc1nnc(C(=O)NC2(C(=O)N[C@@H]3CSc4cc(-c5cc(Cl)cc(F)c5-c5nnn(C)n5)ccc43)CC2)o1	142250037	XRYUXASBLSDNDZ-QGZVFWFLSA-N	554.995	3.254	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@H]3C(=O)N4[C@@H]3SC(C)(C)[C@H]4C(=O)O)cc2)c1OC(C)=O	150607679	VDRLAAGPEBQWFQ-CQMAKMODSA-N	876.894	3.255	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O)[C@@H](C)CC	150663832	IALWZHJCXKDKKG-CCAWOAKWSA-N	887.048	3.061	0	1	KGAF	
O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)O)c2)n1CCCCn1cc(Cn2c(-c3cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c3)nc3ccccc3c2=O)nn1	169295571	UABURPFEINGDEA-UHFFFAOYSA-N	867.853	3.105	0	1	KGAF	
CC(C)C(=O)N1CCC(N2C(=O)NC(=O)[C@H]2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1	205346121	GBNYNPFPSQWZSM-XMMPIXPASA-N	550.637	3.112	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C)CC)Oc2ccc(cc2)/C=C\NC1=O	238779967	VNEXXKFUERBRNG-JDBIAVTJSA-N	631.818	3.370	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H]2O[C@]24[C@@H]3CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]24O)O[C@H](C)[C@@H]1O	255202677	CMISJAQHJNVINO-SEEOILKFSA-N	532.674	3.271	0	1	KGAF	
C[C@@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2N=c2cc[nH]cc2)nc1)C(F)(F)F	473136342	QBAPAHDQINABPY-JOCHJYFZSA-N	516.505	3.114	0	1	KGAF	
COc1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@H]3O)[nH]c2n1	586913403	YUXAPIQODGCEQL-CYYCIUIMSA-N	567.683	3.364	0	1	KGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cnncc2[nH]1)OCc1ccccc1	587226737	XVJTWJZCINTYTO-CLJLJLNGSA-N	577.645	3.234	0	1	KGAF	
C[C@@H](c1ccc(Cl)cc1)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287010	UKRXFIMXWOOUGO-QMHUCTJJSA-N	599.032	3.112	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC	587583433	WGLBNOBWWDTNFA-LYZGTLIUSA-N	545.504	3.123	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1	587744640	HXEFLGRMEFBKGJ-KLVQOETNSA-N	514.307	3.376	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3CCN(C)CC3)nc12	587794376	MGKSRZDYXKNMEK-BTYIYWSLSA-N	500.416	3.280	0	1	KGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587844773	OWDPTRUHMQHTRE-NYPHWPCISA-N	523.833	3.257	0	1	KGAF	
COC(=O)c1cc(-n2c(OC)cc(C(C(=O)OC)C(=O)OC)c2OC)c(Cl)cc1Br	587937512	UBXGYHWQEHWQDQ-UHFFFAOYSA-N	504.717	3.127	0	1	KGAF	
Cn1cc(-c2ccc3c(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C3CC3)C2=O)cn1	1857584438	PWFQZYQJRGJWDC-OUTSHDOLSA-N	529.572	3.119	0	1	KGAF	
CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2cccc(F)c2)CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1	1857602962	IIYAMICPBFFMTQ-DQEYMECFSA-N	689.836	3.360	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C	2356476756	PFSHVBJLBKINQV-ADNQPUJWSA-N	534.701	3.379	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3[C@@H](O)C[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@@H](C)[C@@H]1O	2356510022	LEORFFVSVUWAEY-QXJBCMFKSA-N	534.690	3.110	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@]35C[C@@H](O)[C@]2(C)[C@@H]1[C@]1(C)CC[C@@H](C(C)(C)O)O1	2356510080	NECJXTJQUCDULP-OMWHXUQESA-N	664.877	3.471	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccccc34)c3ccccc23)NC1=O	2356657190	XGDLDPOMNWGMAL-HZZIBZPESA-N	630.749	3.050	0	1	KGAF	
COC(=O)[C@]12Oc3c(c(O)cc(C)c3-c3ccc4c(c3O)C(=O)C[C@](C(=O)OC)([C@@H]3OC(=O)C[C@@H]3C)O4)C(=O)[C@H]1CCC[C@@H]2OC(C)=O	2356867811	WWKVIWLYLGDPLC-RQBPZMRESA-N	666.632	3.121	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	756089	URFAZOXSVIBPLS-LOYHVIPDSA-N	570.690	3.156	0	1	KGAF	
CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4356196	LCIQUERVGUBPBI-RUZDIDTESA-N	520.630	3.205	0	1	KGAF	
O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(Cl)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088725	JJXLFSXLEHVLEP-FGZHOGPDSA-N	545.042	3.369	0	1	KGAF	
COc1ccc(S(=O)(=O)n2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)cc1OC	40891766	MXBLVUHHUMOQPP-UHFFFAOYSA-N	515.548	3.365	0	1	KGAF	
Cn1cnc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)CC2)c1	49872047	VJAAPAVDSLDYMP-UHFFFAOYSA-N	526.421	3.414	0	1	KGAF	
Nc1cccc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OC3CCCC3)CC2)c1	71341494	CNZFDGPPNDNPEF-UHFFFAOYSA-N	544.077	3.442	0	1	KGAF	
CC(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1	72148900	MXIYLYFEOJGJDE-ZDCRTTOTSA-N	680.854	3.033	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82200101	FYXHHRZTYDMMLO-WOJBJXKFSA-N	514.556	3.372	0	1	KGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	82236968	AGOBZCRAADHIGE-FTIBCMOBSA-N	525.115	3.108	0	1	KGAF	
Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)C4CCOCC4)[C@H](O)[C@H]3O)cc(C(=O)O)cc2c1O	85511515	YZMGXBWLTNNXOW-VIDBOVNJSA-N	668.736	3.465	0	1	KGAF	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)Nc4ccccc4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95548279	MPEFNICYZITKCK-DGZIGSSISA-N	806.906	3.230	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95717180	SVYILJWPMMKFJF-DPOKWSEZSA-N	533.585	3.256	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95835487	LJZXIHRRBJCZJL-YYULODDRSA-N	564.104	3.158	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95860107	RBLAJUHVOYBQPD-PHVLTXCSSA-N	619.737	3.476	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COC(=O)NC5CCCC5)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	96927776	BKAKSMHUXDYGQW-ULBKPHCJSA-N	592.605	3.423	0	1	KGAF	
OC[C@@H]1O[C@@H](Oc2cc(O)cc([C@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O	100824467	ZJIBDVBTKQSZQZ-XFNNCMERSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN	104379958	XCPZGAOOVMPCAS-UQPHIZQPSA-N	601.789	3.329	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)[C@@H](O)c3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104613294	YDPPZGPZROZRNG-TWFYOORRSA-N	559.663	3.192	0	1	KGAF	
COc1ccc(OC)c(CC(=O)N2CCCN(c3nc(NCCCN4CCCC4=O)c4cc(OC)c(OC)cc4n3)CC2)c1	105122912	UEJIJRUWTSFPGW-UHFFFAOYSA-N	606.724	3.370	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	150607077	HXYYQLNMRLHXGK-KORPHNGVSA-N	930.113	3.406	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@H]2CCCNC(=O)OCc2ccccc2)cc1	164272228	PQRVYXACDOAYKR-DITALETJSA-N	703.793	3.372	0	1	KGAF	
C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1	169332427	GGQZATUPSKWRKH-YCNPSPTBSA-N	510.606	3.108	0	1	KGAF	
CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2NC1=O	200665884	GEZGCOZVNXCSQR-RMCBGVJWSA-N	688.870	3.270	0	1	KGAF	
NS(=O)(=O)NCc1nnc([C@@H](c2nc3ccc(-c4ccccc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1	219440726	XLWWLJLSGXYJJY-QFIPXVFZSA-N	555.663	3.344	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@@H](OC(=O)C(C)C)C1=C3[C@@H](OC(C)=O)C(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12	255193722	AKBCEXILHLAVQT-KBUPBLQRSA-N	728.788	3.478	0	1	KGAF	
C/C=C(/C)C(=O)O[C@]12C[C@H](C)[C@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)[C@@]13[C@@H](O)O[C@@](C)([C@H]2O)[C@@H]1[C@@H]1[C@H](C[C@H]3OC(=O)/C(C)=C/C)C1(C)C	255262133	RCPSEGYLRQOTBU-XJLLAOHOSA-N	632.747	3.392	0	1	KGAF	
CC(C)(c1ncc(-c2cccnc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@@H]3C=CC=C[C@H]32)[C@H](C(=O)NCC(F)(F)F)C1	299808245	MRGIWJDMKZRBCL-ATSSJAJLSA-N	752.835	3.233	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299881590	OFWFAZQBQPCMHX-MUNLLTBKSA-N	511.663	3.402	0	1	KGAF	
O=C(NCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)OCc1ccccc1	299883763	RYLINKWITUKKFN-KXTWMDTESA-N	617.747	3.329	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cnccn4)C3)nc(NCCCN(C)c3ccccc3)c2cc1OC	299884605	UCQAJONULHADKC-HXUWFJFHSA-N	542.644	3.384	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)Cc3ccccc3OC)C2)c1	299884731	UIXZMPAEELXEDF-KZQOYIJHSA-N	532.637	3.152	0	1	KGAF	
C[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288525	JHGLCSINDSJLPI-ITSMGIBCSA-N	618.557	3.087	0	1	KGAF	
Cc1ccc([C@]2(Cc3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587295111	SGGJLZCTYGEYMX-CBECFOCPSA-N	644.648	3.482	0	1	KGAF	
Cc1ccccc1-c1ncc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587323325	ZITJVFSGVHOMGX-XYYPOZJQSA-N	619.648	3.069	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587424452	OLNVBIAIWOZBSU-ULCCDCIQSA-N	812.889	3.119	0	1	KGAF	
COCCNS(=O)(=O)c1cnc(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)c(C)c1	653665224	CYESLTXMVJMIOU-KRWDZBQOSA-N	511.600	3.374	0	1	KGAF	
CCOc1ccc([C@]2(C)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1F	961948360	GTSIWCOGRVQBRL-BRWNIOCJSA-N	533.600	3.180	0	1	KGAF	
CC(=O)CSc1nc(N)c([C@@H](c2ccc3c(c2)OCO3)c2c(N)nc(SC[C@]3(C)NCCc4c(C(=O)O)cccc43)nc2O)c(O)n1	963152146	UJYBKBZDILXMOM-UKPGIYTDSA-N	677.765	3.284	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@](C)(c2cn(N3CCN(C)CC3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1C(C)=O	963318691	UTPBIZKXQRLSNF-BAVOTMDYSA-N	913.982	3.148	0	1	KGAF	
C[C@@]1(c2ccc(Br)cc2S(C)(=O)=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963668821	SDIZJMDQAGIXSW-VMODYCNZSA-N	587.492	3.148	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOC[C@@H]2CC(=O)O)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br	1772574031	XQWMHNVWNSLLBN-VBKZILBWSA-N	567.437	3.129	0	1	KGAF	
CCOC(=O)c1oc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)nc1C(F)(F)F	1857558705	QDFBJFAXXNVEPU-KRWDZBQOSA-N	511.379	3.069	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)o1)C(=O)NCCN	1857747481	BKFQDASOGHAZSH-QFIPXVFZSA-N	509.632	3.053	0	1	KGAF	
CCCCCOC(=O)CC[C@H](N[P@@]1(=O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1)C(=O)OCCCCC	1857774848	CONXOYAXWDTLRM-VJXFSBQNSA-N	554.585	3.180	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(C)=O)C=C3C[C@@](C)(C(=O)[C@@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@H]3OC(C)=O	2356333910	XMDHIHGBHFVDPF-CHMVTRHBSA-N	576.639	3.317	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6cccc(F)c6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]12	2356525350	XPRGXKQMWIQGEU-DQHYPEPGSA-N	682.756	3.189	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(C)=O)[C@H](OC(C)=O)[C@]12O)[C@@H]1[C@H](C[C@@H]3C)[C@@]1(C)COC(C)=O	2356529942	XMPGMPGSZRUCAL-OCAQWRCHSA-N	572.651	3.017	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](C[C@H](C)CC)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@@H](C)OC(C)=O	2356619087	SVBLJQAMQKXPFK-HRUUERMBSA-N	762.002	3.297	0	1	KGAF	
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	2356702496	GGYYZXCSHFEPAN-PJMOIEOISA-N	518.674	3.224	0	1	KGAF	
COC1=CC(=O)N(C(=O)C=C(C)C[C@H](C)CCCCCCC[C@H](C)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)CNC=O)[C@@H]1Cc1ccccc1	2356799865	PJQWULGGSHZIDH-AREHWLOASA-N	937.222	3.092	0	1	KGAF	
CCOC(=O)C1=CC(=C2CCC(=O)[C@@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OCCCO)C[C@@H](C(C)(C)O)O3)O1	2356830549	JJOYIWLCTJQVTD-RCRUUEGKSA-N	587.669	3.066	0	1	KGAF	
CCN(CC)C(=O)[C@H]1C[C@@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C	72137841	MQIXBLMTVOBSSB-AJUGZHKCSA-N	548.688	3.074	0	3	KGAF	
CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CC(C)(C)CC=C3N(Cc3ccc4c(c3)OCO4)C2=O)CC1	95600409	FWYKMCRGDLRWOD-IIMAJNMQSA-N	569.655	3.318	0	3	KGAF	
CN(CCCOC(=O)c1occ2ccccc12)[C@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1	96020589	CDRUOVBLDSWYIX-QFIPXVFZSA-N	558.060	3.419	0	3	KGAF	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)c1	6924620	KHGREMDWPFRYSR-QHCPKHFHSA-N	553.641	3.297	0	1	KGAF	
CCc1ccccc1CNC[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C	28952390	XWZSYNVMIJQPAE-NRFANRHFSA-N	506.569	3.187	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@H]1C)OCO3	34073114	WZHLOZOCPVZWTE-AGAMOKANSA-N	514.527	3.113	0	1	KGAF	
COc1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC(=O)N4CCOCC4)[C@H](O)CC[C@@H]3[C@]2(C)CO)c1	43553841	XNOKYVUQDACFKD-LKAVXEHUSA-N	504.624	3.047	0	1	KGAF	biogenic
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@@H]2CC(=O)N2CCC[C@@H](C(=O)O)C2)cc1	58507778	QXYJOWRQJACGAJ-NOZRDPDXSA-N	672.229	3.475	0	1	KGAF	
CCCCN(CCCC)CCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2cccs2)n1	82084262	BMNOGQIWRHRZEN-HXUWFJFHSA-N	523.725	3.347	0	1	KGAF	
CCN(CC)CCCNc1nc(N2CC[C@H](NC(=O)c3ccncc3)C2)nc2cc(OC)c(OC)cc12	82119279	FWTMHJXPKNSDSP-FQEVSTJZSA-N	507.639	3.195	0	1	KGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccc(OC)c(OC)c1)C3	82196007	USFHXPOSIFQAFH-UHFFFAOYSA-N	508.497	3.082	0	1	KGAF	
CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1c(F)cccc1F)CC3	82201340	HURIEZJBEPOTOZ-INIZCTEOSA-N	527.572	3.010	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C	82237196	SKZWGYWGXXWKHB-GGAORHGYSA-N	507.075	3.402	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@@H]1O	85606425	CEMJRABGGWOEJQ-INUYQQHRSA-N	634.851	3.463	0	1	KGAF	in-man
Oc1ccc([C@@]23Oc4cc(O)cc(O)c4[C@@H](c4c(cc(O)c5c4O[C@H](c4cc(O)cc(O)c4)[C@H](O)C5)O2)[C@@H]3O)cc1	85935134	FCJSPNBYCRWDHZ-JXCVSLFXSA-N	560.511	3.088	0	1	KGAF	endogenous,in-man
Oc1ccc([C@H]2Oc3c(c(O)cc4c3[C@@H]3c5c(O)cc(O)cc5O[C@](c5ccc(O)cc5)(O4)[C@@H]3O)C[C@@H]2O)cc1	85935344	LQRHGTVFFPMWCG-FIBQZXEASA-N	544.512	3.382	0	1	KGAF	in-man
CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(F)c(F)c3)c3c(F)ccc(F)c3OC[C@@H]12	95597985	JTAZCTOJXHUDNF-FPSMJMQUSA-N	508.511	3.144	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCCCC1)CC31CCN(C(=O)CN(C)C)CC1	95665938	BVYOEROEHBWYHP-DEOSSOPVSA-N	510.679	3.065	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95821763	OWZXPDVXLJNLKX-ZRLASMASSA-N	645.800	3.274	0	1	KGAF	
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(N)c2O)[C@H](C)OC1=O	96921966	DRUZJKUYZFFVDZ-HKKCCTOYSA-N	670.756	3.085	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104346763	DUZFVZIGEWKQEG-RTVRTQBESA-N	639.819	3.423	0	1	KGAF	
CO[C@H]1/C=C/C=C(\C)C(=O)Nc2cc(O)c(N)c(c2O)/C=C(\C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O	169713691	VWTYNHIROMEOBP-VKDHCIGCSA-N	545.633	3.365	0	1	KGAF	
CCOC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F	204938728	YXXFEOBGLYBWLG-GOSISDBHSA-N	541.552	3.135	0	1	KGAF	
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)C[C@@H](O)[C@H](O)C(C)(C)[C@H]3CC[C@]12C	255273786	VRIIDCOLNSFSHH-BETJSBSCSA-N	638.883	3.296	0	1	KGAF	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)CNC)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	299806376	HCQXRNXSSCCVIH-UQTGSVBUSA-N	723.009	3.260	0	1	KGAF	
CC(=O)NC[C@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3N(C(=O)OC(C)(C)C)C[C@@H]12	299855957	BIOAKVAIDYFVDK-LEWJYISDSA-N	523.546	3.290	0	1	KGAF	
CCOC(=O)c1cc(Br)c2nc(-c3c(I)c(C(=O)O)nn3C)[nH]c2c1	587180114	MMWLZUZGVNXLAZ-UHFFFAOYSA-N	519.093	3.205	0	1	KGAF	
Nc1ccc(Br)cc1[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282775	ROIOLMQRDLRJFW-HJSWHDQHSA-N	692.515	3.184	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cccnc2)(c2cccc(C(F)(F)F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288061	DLSRAXGACTUWBB-ZUKCZQLWSA-N	667.589	3.254	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c[nH]c4c(I)cc(Cl)cc24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587294792	NPKNRHBFJLDTFX-NCQMSMFOSA-N	721.884	3.377	0	1	KGAF	
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Cc1c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)sc2ccccc12	587320421	OXLDUVNQUIUCOX-ADORMNPYSA-N	592.622	3.160	0	1	KGAF	
CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587584091	VYTZGPNKLDWWJA-QXFFETOOSA-N	511.527	3.482	0	1	KGAF	
CCOC(=O)CCC[C@@]1(c2cccc(OC)c2OC)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961947205	CBERMQLCLCCKDJ-RLSUVSHZSA-N	631.726	3.372	0	1	KGAF	
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F	1772624636	KZRSAVXBPQERQP-HDICACEKSA-N	626.068	3.482	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1	1857627565	AKYUFOZFLOQQQL-NGMULXAESA-N	620.832	3.497	0	1	KGAF	
CNC(=N)N1C=C[C@]2(CNCCO)CC[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@@]52C1	2356372263	AQGGNUBJHABHJH-ZURHPVGVSA-N	606.808	3.424	0	1	KGAF	
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CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@@H]4[C@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](O)[C@]6(C)[C@H](C(C)=O)CC[C@@]76O)C5)C[C@@H]4OC)C[C@@H]3OC)O[C@@H]2C)O[C@@H](C)[C@H]1O	2356532546	OGRJAJSHHHYREO-JGVJBKSGSA-N	927.135	3.202	0	1	KGAF	
C[C@@]12CC[C@H](O[C@H]3O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	2356652256	UXTGZQCKFDJZIH-QLHHHWJVSA-N	682.807	3.398	0	1	KGAF	
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(N)c2O)C(=O)OC[C@H]1OC(=O)[C@@H](C)CC	2356789361	DEPMESWDIOZTPD-DNJKFYBTSA-N	506.596	3.106	0	1	KGAF	
CC=C(C)C(=O)OC(C)(C)[C@]1(CC2=C(CC(=O)N3CCC3)CNC(N)=C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1	2356835928	KVNMMKXYCBYKKL-XIFFEERXSA-N	591.705	3.392	0	1	KGAF	
COc1ccc(CN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1	758410	XJXNSFQXKMUZPE-WUFINQPMSA-N	576.694	3.347	0	1	KGAF	
COc1cc([C@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)cc(OC)c1O	1644286	JFEUSPHZFSYOGP-LBWWVAKVSA-N	528.583	3.416	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	4044826	JVLLYVDNXOJRCJ-XPEQFSOGSA-N	559.461	3.361	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC	4053243	GCXNLTMXIJVIOK-AGHHOFFYSA-N	516.392	3.343	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)O)CC(F)F	13439166	DZERJEVGAUXAKW-FUOQNJDISA-N	513.582	3.473	0	1	KGAF	
Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCCC3)C(=O)[C@H]24)c1	15962881	HAGZTRCOFZNZBW-NRRUCQAHSA-N	534.701	3.327	0	1	KGAF	
Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cn1	27200293	MNLYTTAJTRVGFR-RPWUZVMVSA-N	590.533	3.309	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1Cc2ccccc2CN1CC(O)CN1Cc2ccccc2C[C@@H]1C(=O)NC(C)(C)C	27618419	QGBLBGHPPFMEAB-KAYWLYCHSA-N	520.718	3.031	0	1	KGAF	
CCN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1	27710465	RJEDXWKHDGAPOQ-VWLOTQADSA-N	507.660	3.309	0	1	KGAF	
CN(C)c1ccc(C(=O)Nc2ncc(SCc3cccc(C(=O)N4CCN(c5nnn[nH]5)CC4)c3)s2)cc1	36184829	MNFPBGLVKDAKDC-UHFFFAOYSA-N	549.686	3.229	0	1	KGAF	
C[C@]12CC[C@H](N(OCc3ccccc3)O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	49949643	FZGXQJRMJZUFNN-YHCKEKDRSA-N	627.775	3.416	0	1	KGAF	
CC(=O)O[C@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	59062208	UDRTUFZNVUDRLU-HNCSPNBXSA-N	516.038	3.303	0	1	KGAF	
COC(=O)CCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)C1=O	66251057	JLIKQFMPZHMXDZ-UHFFFAOYSA-N	548.684	3.335	0	1	KGAF	
COC(=O)[C@H](CCCCNC(=S)Nc1cccc(F)c1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1	71294944	GABLGFVRZTZQPX-NRFANRHFSA-N	527.622	3.200	0	1	KGAF	
CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)ccc1OC	82197900	RQEZOBMHALEBRP-RSXGOPAZSA-N	532.641	3.475	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2ccccc2OCc2ccccc2)C1	82199874	OAEKRAZKZICONW-GNKBHMEESA-N	507.631	3.402	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3ccco3)C2)c1	82214323	DPAVGPMQMBHXEN-ILWGZMRPSA-N	513.591	3.214	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95569684	FKJHQXRSTKRGFV-GVNDJSPXSA-N	649.763	3.105	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95836833	WGJMZZVUHBZMRX-BERHBOFZSA-N	601.747	3.337	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21	95868960	FYLMQDQQQYNKRK-KTIWRFAQSA-N	520.630	3.340	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1F	95899709	VXTHGKJYEDSEDF-QSEJSZHHSA-N	544.576	3.467	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cnccn4)C3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	105130195	GZDZVBVVLDOOBU-LJQANCHMSA-N	559.627	3.118	0	1	KGAF	
CCCc1c(-c2nc(-c3ccc([C@@H](O)CN4CCN[C@H](C(=O)O)C4)cc3)no2)noc1-c1ccccc1	115602140	WPAXHVDZIROVIQ-VXKWHMMOSA-N	503.559	3.403	0	1	KGAF	
N#Cc1cccn1CC[C@@H](NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCC(C(F)(F)F)CC1	115829039	UMWPXFOMXPTAOX-HXUWFJFHSA-N	507.538	3.379	0	1	KGAF	
C[C@@H](CCC[C@H](CO)COS(=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]1C[C@H]3O	118913637	KAOLEMQCYWHOJQ-MUAJVOOASA-N	532.740	3.182	0	1	KGAF	in-man
CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1cccc(-c2ccccc2)c1	150539739	ZSPDGBMETRCYDG-TVAAOUNESA-N	889.089	3.359	0	1	KGAF	
COc1ccc([C@H](O)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@@H](O)c4ccc(OC)cc4)s3)s2)cc1	169698211	TWANTEBAEHCOGA-VXKWHMMOSA-N	584.680	3.316	0	1	KGAF	
COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	255264363	SFDCJCLBKPVTLL-CGZIXDKBSA-N	692.887	3.270	0	1	KGAF	
CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H](Cc1ccccc1)N(C)C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N(C)C	299828244	HSPMUSUKBANKMW-ORYMTKCHSA-N	577.814	3.246	0	1	KGAF	
Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)O[C@H](C)C(F)(F)F)CC2)c1F	299829754	LDCKFNQAGLBTSF-GFCCVEGCSA-N	522.477	3.446	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)[C@@]34CC[C@]5(C)[C@H](CC(=O)O[C@H]5c5ccoc5)[C@]35O[C@@](C)(O4)O[C@@]23C[C@@]1(C)[C@@H](OC(C)=O)[C@@]3(OC(C)=O)[C@@H]5OC(C)=O	299847238	YPMCZGZXAYJNQF-RPTXHJABSA-N	686.707	3.439	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N2CCOCC2)c2c(C)cccc2C)cc1	299870667	WRBPXWSNRUYQKM-HEVIKAOCSA-N	694.895	3.413	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299876703	GDHOTVGVWLQGLP-VOYQLMGGSA-N	505.615	3.022	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2ccccn2)(c2ccc(Cl)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285803	ODJSVFPHIFGJGA-NDEKLWFNSA-N	648.064	3.083	0	1	KGAF	
COc1c(Cl)cc(Cl)cc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286485	YSZOSMGTEHGKMD-MTLMJGDLSA-N	635.449	3.127	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(OC(F)(F)F)ccc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288519	JEZJKKDVYWLPLP-RNPBDUJBSA-N	685.398	3.298	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)CC(=O)c2cc(C)cc(N)c2O1	587380831	BHOUVXSTLXSSQI-RTVDFZDESA-N	799.894	3.219	0	1	KGAF	
O=C(NCCCn1ccnc1)c1cc([C@@]2(c3ccccc3)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c[nH]1	963703694	MRJGUPFYPLVDHS-PFDXXMEMSA-N	632.721	3.355	0	1	KGAF	
COc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCNCC3)cc2OC)n1	1772590136	SOVLYNBTDBQYDR-UHFFFAOYSA-N	525.057	3.454	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@@H](C(=O)N[C@@H](C)[C@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(OCc3ncccn3)cc12	1772647753	LOJBCJLLPUCZPJ-QWPNVHPPSA-N	571.465	3.296	0	1	KGAF	
COc1ncc(-c2ccc3ncc(-c4nnc(CCN5CCN(C)CC5)o4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857542164	LSPJWTULWKYRTQ-UHFFFAOYSA-N	610.647	3.324	0	1	KGAF	
O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccccc1)[C@@H]23)NCCc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	1857571570	QDQDQSMYHGBZRI-YQXDBROVSA-N	607.777	3.345	0	1	KGAF	
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc([P@@](C)(=O)OCC)c2)o1	1857583739	UDNOBGQQYHJWJT-WHGDAVGDSA-N	507.524	3.364	0	1	KGAF	
COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@](O)([C@H]31)[C@H](N(CC1CC1)C(C)=O)C2	1911583943	NYTJHLBKOKQCGA-IFALOURUSA-N	506.599	3.381	0	1	KGAF	
CC[C@@H](C=C[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C	2356485121	TZCNBGOTFQYFAL-DPQWGAIISA-N	736.984	3.449	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](O)C[C@@]43O)C2)O[C@@H](C)[C@@H]1O	2356503760	ROKXRURUBUVHBD-MJTMLFDRSA-N	534.690	3.110	0	1	KGAF	
COc1ccc2c(c1OC)O[C@H]1c3c4cc(O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc3-c3cc(O)ccc3Cc3cccc(c3)C[C@H](O4)[C@@H]21	2356648099	NSTAZJPMVCIULM-IBWIYUBASA-N	670.667	3.473	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)CC[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCCO)COC[C@@H]6C[C@@]78CCC[C@@H]7NN[C@@]4(C8)[C@@H]65)[C@H](O)[C@@H]3O)c2c1O	2356697133	KQAKHTGRGOWWEK-UZIUJJFVSA-N	844.955	3.425	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@@H](O)[C@H]2CCO)cc(OC)c1O	2356837729	LMMCNMUFVXJCSR-FNSAPTGOSA-N	627.779	3.404	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@H](N)C=C1	2356853745	RIWVXLVRPBARRL-NPPPIGHJSA-N	590.629	3.016	0	1	KGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	786808	OTJWNYRPFIYXDA-BAEUJYSMSA-N	522.646	3.002	0	1	KGAF	
CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])cc21	1662669	ADEZHPXFYZPINY-IBGZPJMESA-N	528.953	3.004	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4356780	KYJPKGLOCSZRFO-SXOMAYOGSA-N	648.823	3.097	0	1	KGAF	
O=C(O)C[C@H]1Nc2ccc(C(=O)N3CCC(C4CCNCC4)CC3)cc2CN(CCc2ccccc2)C1=O	13760503	OPDQGEZDVZHFLO-HHHXNRCGSA-N	518.658	3.379	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)ccc(F)c1F	27185646	PXCONPSREFMFGA-FNZWTVRRSA-N	560.525	3.384	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1F	27190224	FCVYZKFUXXMMQU-IDISGSTGSA-N	524.545	3.106	0	1	KGAF	
Cc1cc(C(N)=O)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@H]21	27192567	AYWGHSNBZDBKLH-LMOUFGHUSA-N	645.753	3.359	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CC[C@@H]2C=CC=C[C@@H]2C1	27326681	LXQHAGZZTQHHEO-XUJYPJAKSA-N	552.716	3.362	0	1	KGAF	
CC(C)(CC(=O)O)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	27518713	JUKFCBROSYMBDZ-YONKHTIBSA-N	522.610	3.316	0	1	KGAF	
CN(Cc1ccc(-n2cnn(CC(=O)c3ccc(Cl)cc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	28572557	CWAIAKLZQMCLOR-GDLZYMKVSA-N	594.022	3.460	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O	28706063	WDFMUFRDRYRWJL-ZIUUJSQJSA-N	613.844	3.193	0	1	KGAF	
CC(=O)CCCC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2ccccc2)C1=O	28758504	XIZKBLOQIYNJNN-PMERELPUSA-N	524.621	3.431	0	1	KGAF	
CCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1	28952401	RBTPLFXLAYIKKD-NRFANRHFSA-N	506.569	3.187	0	1	KGAF	
Nc1ccccc1NC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	49650014	HIGOLWVHKIKKPZ-MCEBTLFFSA-N	670.811	3.016	0	1	KGAF	
CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1	49784475	FJOORYHVFMLVIB-KBXCAEBGSA-N	579.431	3.287	0	1	KGAF	
CCc1c2c(nc3ccc(N4CCC[C@H]4N4CCC[C@H]4OC(N)=O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	58689979	LTTNCJQRXVHOGU-DLSWINDVSA-N	573.650	3.086	0	1	KGAF	
CCCNc1nc(NCCC)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(CC)c4c3F)CC2)n1	71315995	NNFUXQGRXHLJKD-UHFFFAOYSA-N	530.580	3.153	0	1	KGAF	
O=C(OCCOCCN1CCNCC1)c1ccc(CNC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1	82081814	DKDDJNZJEVEYQJ-UHFFFAOYSA-N	529.062	3.472	0	1	KGAF	
COc1ccccc1COCCCOc1ncc(N2C(=O)CNC[C@@H]2C(=O)N(Cc2cc(CCNC(C)=O)ccc2Cl)C2CC2)cn1	82140330	GTUOCMVFHOGSAA-SSEXGKCCSA-N	665.191	3.299	0	1	KGAF	
CC(C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1	82235564	AFJPWRWPTFRNPP-QGDZQMKYSA-N	506.647	3.116	0	1	KGAF	
CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)[C@H](CCCCNC(=O)OCc4ccccc4)NC(=O)OC(C)(C)C)cc3)nc2n(CC)c1=O	95539629	HWGIPRHFVJEOKJ-NDEPHWFRSA-N	762.865	3.194	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1	95703421	WBHGXNPHCZPTGT-CEYNDMKZSA-N	527.618	3.429	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95822826	OWZXPDVXLJNLKX-DUELTEGESA-N	645.800	3.274	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccc(C)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95835938	SMQGERICWVQOAC-VPYPWEPUSA-N	631.773	3.345	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(C)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95845815	SMQGERICWVQOAC-RXYILKCJSA-N	631.773	3.345	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC2CC2)O3)cc1	95852716	AMGARPWWDIXOQR-CUVVAGTFSA-N	515.676	3.358	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95856487	MWXRWDOSYLDXOS-AXHZCLLHSA-N	517.671	3.411	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1	96142602	YIQBVWDVYGNREK-DFXYEROKSA-N	551.647	3.484	0	1	KGAF	
COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cccc(C(C)(C)CO)c3)[C@H]2O)cc(F)c1N)C(F)(F)F	96284112	ZAUGVKYIEPVOOO-BGZZUSNOSA-N	576.653	3.074	0	1	KGAF	
O=S(=O)(N[C@H]1CC[C@@H](NS(=O)(=O)C(F)(F)F)CC1)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F	101311384	CGGOQLAKOPWMIE-HDJSIYSDSA-N	579.015	3.341	0	1	KGAF	
CC(C)[C@H](N[P@@](=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1	101828448	GAHANTYKZUWOLK-ASUBPHTKSA-N	570.543	3.237	0	1	KGAF	
Cc1c(Cc2cc(Br)ccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O	205465269	PICNNOXVSOCUFK-UHFFFAOYSA-N	517.401	3.353	0	1	KGAF	
COc1cc(OC)cc(N(Cc2nnc(NCCO)o2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	219358763	DTNHNJVOHCLYPS-UHFFFAOYSA-N	502.535	3.173	0	1	KGAF	
COc1cc2c(c(OC)c1)[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(OC)c(OC)c1)C2	238734088	RFZDMRXQEZZIKZ-MBNVSXJLSA-N	533.621	3.265	0	1	KGAF	
CN1CCN(C(=O)[C@]2(C)CO[C@@H](c3nc(-c4ccc(F)cc4)c(-c4ccnc(NCC5CC5)n4)[nH]3)OC2)CC1	253664626	LHVMOVISOAUTPX-FCMXBYMOSA-N	535.624	3.320	0	1	KGAF	
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O	257516474	PUBXIIADYBXHSN-YLYHNINXSA-O	800.916	3.471	0	1	KGAF	endogenous,in-man
CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC)OCC	299878322	IVUPMJQFJOPTOM-MSNJVRRCSA-N	526.611	3.395	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	299883338	RDXYNKMGNLCCPV-QZGNXELUSA-N	510.679	3.286	0	1	KGAF	
CN(C)S(=O)(=O)c1cccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@H]3O)[nH]c12	586908866	KAOPIQYBXLDZDG-JDWJFQSFSA-N	643.803	3.210	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2coc4c(Cl)cc(Cl)cc4c2=O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283833	CHQWKLZKGOMBDK-QSBZEONLSA-N	659.427	3.050	0	1	KGAF	
C[C@@]1(Cc2ccc(Cl)c(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283886	FRCFPNCUVMAVGN-CTQXOZRDSA-N	619.450	3.204	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H]([C@H]2CCCN(c4ccc(C(F)(F)F)cc4)C2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289673	QOABHDLKDHGRHM-OMCSLCTBSA-N	673.637	3.200	0	1	KGAF	
CC(C)(C)C(=O)Nc1ncccc1[C@@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293539	JJIYYJPFHYXWAM-OWEOOWSUSA-N	716.715	3.358	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H]1Cc1ccccc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587302965	YCBIESRMZFPMTO-GVEHZIDASA-N	705.757	3.277	0	1	KGAF	
Cc1ccccc1-c1nc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cs1	587319018	KIKUUAUZBJSSQB-WSWROVAQSA-N	619.648	3.069	0	1	KGAF	
COc1cc2c(cc1OC)[C@](c1cccc(Br)c1)(C(O)O)N(C(=O)c1ccccc1N)CC2	963143747	UIILIUQKHAIIKR-RUZDIDTESA-N	513.388	3.301	0	1	KGAF	
Cc1cc2c(c(C)c1Br)[C@@]1(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc31)C(=O)N2	963706681	XBIBOTFEHHPJSN-RXYILKCJSA-N	564.436	3.294	0	1	KGAF	
CC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](CO[P@](=O)(N[C@H](C(=O)OCc2ccccc2)C(C)C)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1857540951	AGOXXGJTMBXOOK-IHYQCFODSA-N	692.655	3.204	0	1	KGAF	
COCCn1cc(-c2cc(CCNC(=O)c3sc4nc(C)ccc4c3N)ccc2N2CCNCC2)cn1	1857599179	DDLVSBCIWOYZKM-UHFFFAOYSA-N	519.675	3.079	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4C[C@@H](OC(C)=O)[C@]4(C)[C@@](O)(C(C)=O)CC[C@@]54O)C3)C[C@@H]2OC)O[C@@H](C)[C@H]1O	2356600375	JKWWXFVBXKLEJJ-PWSWOSKZSA-N	694.859	3.357	0	1	KGAF	
CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]12C	2356671462	AFXRHCWVBQOWMP-WZSORUQKSA-N	638.883	3.296	0	1	KGAF	
COc1ccccc1CN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	2356745884	BHRQPLVUCJKWAD-AUHTVUCRSA-N	506.562	3.340	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@H](CCC(=O)O)C(=O)O)C4=O)C(C)(C)[C@H]1O	2356819200	DZZXYSGIDZHYLM-UCXKBADUSA-N	573.639	3.115	0	1	KGAF	
CN[C@H](C(=O)O)C(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](On2cc3cc[nH]c3c2-c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356831205	JNBDAYSQRVWNTD-OZOCSLETSA-N	739.734	3.271	0	1	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	758406	QIZXNKGDKVJVOB-RRPNLBNLSA-N	591.709	3.140	0	1	KGAF	
CS(=O)(=O)CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1	14971982	LIZMSGSZTVNLRI-GMAHTHKFSA-N	592.681	3.297	0	1	KGAF	
N=C(N)N1CCC[C@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2cccc(Cl)c2)C(=O)c2nccs2)C1	26501128	VADHIQCYDRQPNN-FPNNDXFKSA-N	678.259	3.374	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N1[C@@H](C(=O)N(C)Cc2ccccc2)C[C@H]2CCCC[C@H]21)[C@@H](C)O	27703852	UKLJHVZDGRSRNQ-CMKPLUFNSA-N	643.785	3.033	0	1	KGAF	
CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC)n1cc(C(C)(CC)CC)nc(NCc2nonc2C)c1=O	28137454	MTGSTDMYYFQKEE-UPVQGACJSA-N	632.807	3.163	0	1	KGAF	
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	28368566	PIRQUSPXLAPSLM-CDDCSQMVSA-N	515.695	3.037	0	1	KGAF	
CNc1ccc(-c2ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)c1	28639483	BKIMALVYSLHLCL-DEOSSOPVSA-N	545.596	3.075	0	1	KGAF	
O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccccc1C(F)(F)F	44352467	GTAXGGJMUPXOHB-VDKIKQQVSA-N	554.631	3.381	0	1	KGAF	
O=C(C[C@H]1CCNC[C@@H]1Cc1cc(CN2CCCCC2)on1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	50966477	QEBJUYRPBPVXKT-YADHBBJMSA-N	520.678	3.326	0	1	KGAF	biogenic
Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@H]2c2cccs2)s1	71332025	BKRSALHFUQRNDH-QPTUXGOLSA-N	524.668	3.218	0	1	KGAF	
C[C@H]1C(=O)[C@@H](Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1	72141475	DCUFGSARDJXTJV-GHTZIAJQSA-N	560.076	3.109	0	1	KGAF	
C[C@@H]1CC[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@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2[C@@]1(C)O	85640304	RRIMLWHUVCZACL-FVDWTMRRSA-N	634.851	3.463	0	1	KGAF	in-man
COc1ccc(Nc2nc(N3CC[C@@H](C(=O)Nc4ccc(C(=O)O)cc4)C3)nc3scnc23)nc1OC	95585578	WSQVDEWDIGBTHW-CQSZACIVSA-N	521.559	3.405	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCNCC2)CC1)[C@H]1Cc2ccccc2CN1	95607657	JJAKXQWLCFCBQT-ROJLCIKYSA-N	615.222	3.226	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95848493	OXRZZFWFBJBVHG-BURCIIJTSA-N	609.745	3.346	0	1	KGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1	95886244	NCLXJUWBJLBIJP-LIONHTAISA-N	514.022	3.155	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCCc4ccncc4)O[C@H]2CO3)cc1	95893134	KPGMTKVYFCJESC-AQHOXQCLSA-N	578.691	3.320	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCCc4ccccc4)O[C@@H](CO)[C@@H]2O3)c1	95901567	AJAMEWYBAUQISK-JZRJJGTOSA-N	552.649	3.239	0	1	KGAF	
Cc1cc(=O)[nH]c2cc(NC(=O)C3=C(O)[C@@H]4Oc5c(O)ccc6c5[C@@]45CCN(CC4CC4)[C@H](C6)[C@]5(O)C3)ccc12	100628199	BWXXNQUTWIFVJL-NZQKUGFNSA-N	541.604	3.167	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21	104450913	DCKWMGSPPWPPFH-DQEYMECFSA-N	606.786	3.326	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)N[C@@H]2CCCCNC2=O)cs1	104940326	GSLOTYIRUHMMOZ-AZUAARDMSA-N	564.668	3.103	0	1	KGAF	
Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(N5CCOCC5)cc4[nH]3)C[C@H]2C)n1	143694027	XVZNCFNOCOZMAS-OAHLLOKOSA-N	589.648	3.487	0	1	KGAF	
CC(C)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1	145524193	VYLVBEMIHBILAS-UHFFFAOYSA-N	500.086	3.269	0	1	KGAF	
COc1cc([C@H]2OC[C@H](Cc3ccc(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)[C@@H]2COC(C)=O)ccc1OC(C)=O	162859505	MQYUPFADGZFBJL-SKDYSQMKSA-N	774.769	3.201	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@H]4[C@@]34CC(=O)[C@@H](OC(C)=O)[C@]1(C)C[C@]2(O)O4	238780729	BAUVGOFRJVLOQU-LBPKBNGPSA-N	544.597	3.258	0	1	KGAF	
CC(C)C[C@H](N[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)N[C@H](C)C(=O)O	299805806	IBIVKJSACNCNGT-YJSIEXFISA-N	521.551	3.052	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)c1	299887102	YHILDMDMXCKIAX-FBILRYNDSA-N	512.647	3.460	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)Nc3cnn(C)c3)c(=O)cc1[C@@H](NC(C)=O)CC2	504367103	ZFRCLWYLMRFMGI-VFNWGFHPSA-N	535.601	3.036	0	1	KGAF	biogenic
CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(S(=O)(=O)N(C)C)cccc4[nH]3)cc2)cc1	586943969	DCVNTSZXLVKUOS-UHFFFAOYSA-N	512.613	3.161	0	1	KGAF	
C[C@]1(c2cc(Br)ccc2OC(F)F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290190	SULHQRPYBLXQDW-MJBHHAKGSA-N	681.435	3.175	0	1	KGAF	
CC(C)c1nn2ccccc2c1[C@@]1(C(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587304359	PSSIZNCOCGGJAT-RRLNBCJNSA-N	646.693	3.219	0	1	KGAF	
COc1cccc(COc2ccccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587307540	OAVAZIMHMGXXLG-BGQHGEOJSA-N	658.656	3.225	0	1	KGAF	
Cc1ccc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587311730	VIBPFGUSAFFVDV-CBECFOCPSA-N	626.658	3.457	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Oc4ccccc4)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317938	YPICKTWDAPMFTB-UPBIIVBMSA-N	604.564	3.023	0	1	KGAF	
C[C@@]1(c2cccc(-c3cccc(C(=O)O)c3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318292	JIXTZZHAQMPUDT-JLJSDRHTSA-N	656.640	3.177	0	1	KGAF	
COc1cc2c3c(c1)O[C@@]1([C@@H]4[C@@H]5C(=O)[C@@H]6[C@@H]1[C@]1(Cl)[C@@]4(Cl)C(OC)(OC)[C@@]5(Cl)[C@@]61Cl)[C@@H](C2)C3=O	587421726	RELQRGKZUVJPAM-HJZWVHHQSA-N	532.203	3.183	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12C[C@@H](OCc1ccc(CN)cc1)C2(C)C	961779531	GBIBZLZMMUPXEX-CLWMVSBGSA-N	584.717	3.048	0	1	KGAF	
C[C@H](n1nnnc1CCN1CCN(c2c(Cl)cccc2Cl)CC1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	1857584457	BLODBOFMXQNNOP-GKVSMKOHSA-N	578.455	3.363	0	1	KGAF	
COc1cc2c(=NC3CCN(C(C)C)CC3)[nH]c(N3CCN(C)CC3)nc2cc1OCCCN1CCCCC1	1857772324	CWQVHIUQSNQRAR-UHFFFAOYSA-N	539.769	3.352	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12	1911580042	ZTHXXPRDWPPMMG-CDZRAOLRSA-N	611.736	3.335	0	1	KGAF	
CCCCC[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)C1(C)C	2356324743	KDCDMMXOSHLPFR-OLZHSIAASA-N	598.785	3.225	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@@H]2O[C@@]34CC(=O)O[C@H](c5ccoc5)[C@]3(C)[C@H](O)[C@@H](C(=O)[C@H]4C)[C@@]21C	2356336002	GIFDVMDUUPUHDE-PBVOHCTRSA-N	546.613	3.155	0	1	KGAF	
C[C@@H]1CC[C@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@]32C)N(C)C1	2356339128	GRPUWGWLJURVLD-DPUVBDKYSA-N	591.830	3.376	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](C4(O)CCCCC4)[C@H](O)[C@@H](O)[C@@H]3O)c2c(O)c1C(=O)CCc1ccccc1	2356355205	SANWIHQXRNVDBM-JTODZQAJSA-N	580.630	3.249	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c(cc(O[C@@H]4O[C@]5(C=CN[C@H](N)[C@@H]5OC(=O)CC(=O)O)[C@H](O)[C@H](O)[C@@H]4O)cc3-c3c[nH]c4ccccc34)O[C@@H](Cc3ccccc3)[C@H]21	2356380296	ZRIURINRHDAFDD-KGDHXMJPSA-N	821.836	3.418	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl	3931143	DFQKZFFVISYVDA-YFBXQHAESA-N	624.474	3.135	0	1	KGAF	
COc1ccc([C@](C)(CC(=O)O)NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1	13438564	DMZMLUCRGUZZPE-RXVVDRJESA-N	501.388	3.271	0	1	KGAF	
C[C@@H]1C[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CS1(=O)=O	14943046	VZLVYEBEUCOLCO-HKQCOZBKSA-N	577.788	3.056	0	1	KGAF	
Nc1cc(C2=NO[C@@](Cn3cccn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl	25974885	SAZSSIWQOHGUHM-VWLOTQADSA-N	552.016	3.030	0	1	KGAF	
CCOc1ccn(CC(=O)NCc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)c(=O)n1	29213581	RHUMTFOXSFBSLS-UHFFFAOYSA-N	585.617	3.466	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	36139827	NBTQOOJUNCNMQJ-XNJVZLJXSA-N	612.815	3.472	0	1	KGAF	
COC(=O)[C@](C)(O)[C@](O)(C[C@H](C)CC/C=C(/C)CC/C=C(/C)CCCC1=CCN(CC(=O)O)C1=O)C(=O)OC	44406023	BXUMMDVJUSSJPJ-NWHRMUCYSA-N	551.677	3.317	0	1	KGAF	
O=C(CC1CCCCC1)NC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O	49771811	DIQWFGBMDPIGON-QTWDEJAXSA-N	530.629	3.297	0	1	KGAF	
COC(=O)N1Cc2ccccc2C=C1C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1	70463472	KDTCSANVXICYGC-DEOSSOPVSA-N	558.701	3.186	0	1	KGAF	
O=C(O)CCNC(=O)[C@@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O	71315790	CAAAUGRIUXVOFU-QHCPKHFHSA-N	541.604	3.143	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)c3ccco3)C2)c1	82214328	QCUZNPAZZMAGKE-DNQXCXABSA-N	508.571	3.464	0	1	KGAF	
CCN1C[C@]2(CC)[C@@H](O)C[C@@H](OC)[C@]34[C@H]1[C@H](C[C@H]23)[C@H](OC(C)=O)[C@@]12CC[C@@H](C[C@]14O)[C@H]2OC(=O)c1ccccc1	85487112	YROYERYZKWCGSI-QMYGKMKRSA-N	553.696	3.191	0	1	KGAF	biogenic,in-vitro
CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O	85766736	PUBXIIADYBXHSN-NCLGRXRMSA-O	800.916	3.471	0	1	KGAF	in-man
OC[C@@H]1O[C@H](Oc2cc(O)cc([C@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@@H]3c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O	85982697	ZJIBDVBTKQSZQZ-VWYVVADASA-N	616.619	3.124	0	1	KGAF	in-man
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95832765	XZPJZQRXIJDAIW-DGUDUIIESA-N	599.710	3.405	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95847124	FKANFRXLPYFSCC-LGVUCKNBSA-N	617.746	3.037	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95853266	IUQRRZZWUKHPPJ-KFDHSVMUSA-N	586.711	3.453	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)CC2CC2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95856819	PPYWVCVFIVORDV-RRQZXNHTSA-N	531.675	3.058	0	1	KGAF	
O=C(NCCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)OCc1ccccc1	104334136	OSGQFDBNWKGYCG-IOWSJCHKSA-N	627.742	3.216	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105114503	XQMLZAZCHCQCCN-FQEVSTJZSA-N	569.062	3.352	0	1	KGAF	
CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)c3)C2=O)[C@H](CS(C)(=O)=O)C1	139929336	HLRAWMGOLABNON-IGABQKFOSA-N	505.725	3.237	0	1	KGAF	
C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2cc(C(F)(F)F)ncc21)c1cccc(Cl)c1F	143871201	AHLQFKOPOLWETJ-WVATUKLVSA-N	552.916	3.208	0	1	KGAF	
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC(N)=O)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)N(CCc1ccc(OC)cc1)C(=O)NCc1ccccc1	150613568	TVTQWLIMCOYZKN-MRCXCISESA-N	640.778	3.116	0	1	KGAF	
C=CC(=O)Nc1cccc(N2C(=O)[C@H]3CCCN3C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1	169326904	FKLLOBGCMPASPJ-RUZDIDTESA-N	582.665	3.388	0	1	KGAF	
Cn1ncc(NC(=O)c2csc(-c3c(F)cc([C@@]4(O)CCOC4)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1	205654277	CTFPLKGUOBEYRA-RUVNZWMVSA-N	537.564	3.199	0	1	KGAF	
CCOc1ccc(C[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)N(C)C)cc1	206325642	VTDDUYHUEDESOS-WUFINQPMSA-N	502.659	3.061	0	1	KGAF	
COc1cnc(C(=O)Nc2ccc3c(c2)[C@]2(CCOC(N)=N2)c2cc(C4=CCOCC4)nc(F)c2O3)cn1	219829856	ZDWAJHAIIUUSPM-AREMUKBSSA-N	518.505	3.160	0	1	KGAF	
CC[C@H](C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O	238774817	JCEYHVMGOLYGIX-LSBPCHHPSA-N	623.754	3.017	0	1	KGAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	254080622	WOHSNSWFBZIMAT-XHXQUVSWSA-N	846.559	3.342	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@]78O)C4)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O	255259440	PLEIFDPJRQVQHU-JCKSXMBOSA-N	794.932	3.148	0	1	KGAF	
C=CC1=C(C)[C@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)[C@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O	257429960	GVQYIMKPSDOTAH-IKZDWWSZSA-N	716.744	3.149	0	1	KGAF	endogenous,in-man
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C=C2CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O	299807346	XOPYFXBZMVTEJF-VOPGWXOZSA-N	656.773	3.244	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1	299830174	WYFXWUPYXCJJHI-GUMFVHKZSA-N	771.960	3.436	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	299848295	LWBFDADHSVYUPS-JQFYKGKYSA-N	738.956	3.242	0	1	KGAF	
[C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CS2)c1C	473179263	BIXAMJUQSVEREZ-KPLVRAHFSA-N	504.595	3.086	0	1	KGAF	
CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCN2CCOCC2)cc1	474609705	SVEWQGFPKREJCF-CRJMXQGDSA-N	503.709	3.255	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCCC3)c(=O)cc1[C@H](NC(C)=O)CC2	504404174	YYNOWNJFFKSBJU-HRAATJIYSA-N	509.603	3.286	0	1	KGAF	biogenic
Cc1c(NS(=O)(=O)c2ccc3nc(CS(=O)(=O)NC4CCC(C)CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586953703	XYDVUYINKVTBBV-UHFFFAOYSA-N	572.713	3.160	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2cc(Cl)ccc2O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285347	KTHZVDRBJAKTKM-NDEKLWFNSA-N	649.048	3.199	0	1	KGAF	
CC[C@@]1(c2ccc(OC(=O)C(C)(C)C)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307632	NPWJOFWTRVUIJO-IUTKVMRXSA-N	650.677	3.153	0	1	KGAF	
CO[C@@H]1C[C@H](OC(C)=O)C(C)(C)/C=C/[C@](C)(O)[C@H](O)[C@@]2(OC(C)=O)[C@@H](/C=C\1C)[C@@H](OC(=O)c1ccccc1)[C@@H](C)[C@H]2O	618006073	CEUSEQHKXLPIFV-JGTGHECMSA-N	588.694	3.132	0	1	KGAF	
CCC[C@@]1(c2cn(CC(=O)O)c3ccccc23)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961788097	PYLCFAGECBYJAO-BVRIVJPRSA-N	596.684	3.461	0	1	KGAF	
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CCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)C1=CS(=O)(=O)c2ccc(C(=N)N)cc21	14951097	IJAUZAZYLHIGKV-LSWJPFSZSA-N	509.628	3.196	0	1	KGAF	
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C[C@@H](Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)N1CCN(c2ccc(Br)cc2)CC1	29059763	LAHZJSOACGPWCR-QGZVFWFLSA-N	566.456	3.111	0	1	KGAF	
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CN[C@@H](C)C(=O)N[C@H]1CC[C@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	64503404	KQTBMWSEIIBSGS-SLHNNEBYSA-N	609.771	3.256	0	1	KGAF	
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CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198121	USZRCUURMNRQJG-XFASLETNSA-N	517.667	3.097	0	1	KGAF	
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CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N=c1[nH]c2ccccc2[nH]1	95546167	BGTODZAMNVMTGT-NKMQKLKPSA-N	747.922	3.255	0	1	KGAF	
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CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C	95689480	XWLPDPDFVWQKHJ-RNHFSVANSA-N	525.650	3.225	0	1	KGAF	
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C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95849539	HVZAAXCGJPPTNA-LZCXECNNSA-N	545.725	3.161	0	1	KGAF	
COc1cccc(CNS(=O)(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2c(O)c4cccnc4n(CCC(C)C)c2=O)N3)c1	101103571	SLRBRBMTPCQMEP-UHFFFAOYSA-N	626.717	3.164	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2nc(C)c3c(c2c1)C(=O)[C@H](c1c(C)nn(C)c1C)C3=O	103292127	WABPFTQCKJZJIN-BKMJKUGQSA-N	560.632	3.119	0	1	KGAF	
CS(=O)(=O)[C@H](C(=O)NCc1cccc(S(N)(=O)=O)c1)c1nc2ccc(-c3ccccc3)cc2s1	144241602	NSLYHMVLZZKAMM-OAQYLSRUSA-N	515.638	3.013	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	164272861	OQFBKTKWWARALP-IZLXSDGUSA-N	653.777	3.181	0	1	KGAF	
C[C@H](Cc1ccc2c(c1)OCO2)CN1C[C@@H]2CCCC[C@@H]2[C@@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C1	169335093	BVQMTPGDMYCMMB-DNZIZEQUSA-N	534.701	3.380	0	1	KGAF	
COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2cccc(OC)c2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(F)F)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C	169358379	BVUQVQSWGWIVHV-BNDYILMLSA-N	881.872	3.467	0	1	KGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@@H]4C(C)=C[C@](OC(C)=O)(C[C@@H]4C)[C@@H]3C2=O)CC1	195368068	MGMRQABEGQLUFM-MNZSMRRASA-N	509.647	3.116	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2O[C@]12CCNC2	220139595	SQLBMJAHKLVVEE-VFQAHANWSA-N	567.484	3.361	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	253856354	YGRHVRGPDQTMER-WZXYYOSLSA-N	803.088	3.071	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@]2(O)[C@H]3O[C@@]4(C)O[C@@]5(CC[C@]6(C)C(=CC(=O)O[C@H]6c6ccoc6)[C@@]35O4)[C@]3(C)[C@@H](CC(=O)OC)[C@@]1(C)C[C@]23O	255235930	MPHOFXNCVDRQLR-FNWYNJNUSA-N	640.682	3.164	0	1	KGAF	
CN1CCN(CC(=O)N[C@H]2C[C@@]3(N4CCN(C)CC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1	299813997	CJBMUHMUJCAWQQ-CPIZKUIHSA-N	515.746	3.086	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)CCCc4ccc([N+](=O)[O-])cc4)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	299879285	KLZYIDKFYJCHRO-OFNKIYASSA-N	591.669	3.354	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	299885346	VIRZRVSAZKOJRF-YJUBCCDLSA-N	540.657	3.232	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Br)c(F)cc2[nH]1	587045831	RWMLFPRBIMEVQJ-RNVRALISSA-N	541.491	3.477	0	1	KGAF	
COCOc1ccc([C@]2(c3ccccc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587286807	TXQVCVHORZQSIO-NVGCTPTOSA-N	693.101	3.476	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(C(F)(F)F)cc(Cl)nc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289690	GLQYOHSDOJZFMQ-YJFLUJKPSA-N	660.381	3.358	0	1	KGAF	
C[C@@H]1CCCN(CCCOc2cccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)C1	587302113	TYSXVTZLKMDGQV-HLMWHWBJSA-N	677.747	3.138	0	1	KGAF	
CC(C)(C)OC(=O)N1CCCC2(CCC3(CC2)Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)C1	587305621	NBGDKZHEAZHEGO-DUQSRAEMSA-N	683.751	3.226	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12C[C@H](OCc1ccc(CN)cc1)C2(C)C	961779537	GBIBZLZMMUPXEX-DCMQHHMNSA-N	584.717	3.048	0	1	KGAF	
C[C@]1(c2ccnc(Br)c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963686848	LTFFITZVIZPBBW-WATLYSKOSA-N	510.388	3.221	0	1	KGAF	
CO[C@H]1C[C@H](O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@H](C(C)=O)[C@H](O)[C@H](O)[C@@]65O)C4)C[C@@H]3OC)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1	2356456080	QYFYMPLPVFIHAB-NAWSXQINSA-N	929.151	3.138	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H](C)[C@]2(O)CC[C@H]3[C@@H]4C=C[C@H]5C[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@H](C)[C@@H]1O	2356499301	BBTWJGKAJNYIFM-JRRJUGCVSA-N	638.839	3.319	0	1	KGAF	
C[C@@H](C=C[C@@H](C)[C@H](C)COS(=O)(=O)O)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356545783	NTBUNKCCGAKWEX-MZRVIELKSA-N	544.751	3.347	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(C)C)C(=O)O	2356586734	MCXFLSYAJJLCEY-LOKVVCKTSA-N	530.625	3.394	0	1	KGAF	
CCC[C@@H](C)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35CC[C@@]12C	2356628002	DKIUPYQQKPBTAW-QDUNKINUSA-N	522.723	3.136	0	1	KGAF	
CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)(C)O)[C@@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@@]2(O)COC(=O)CC(C)C	2356668225	ICBGXYZZSDQEAW-XDWQHAGTSA-N	582.687	3.355	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	2356747533	CBROZUUXCUMDHN-HEWLRTOFSA-N	871.027	3.365	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NC[C@H](O)c1cc(Br)c(OC[C@@H]3COC(=O)N3)c(Br)c1)=NO2	2356794430	LFFNXWKCXJPCDU-XGSFWYJMSA-N	775.039	3.270	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H]1[C@H](C(=O)O)C=C[C@H]1C1=CCNC(N)=C1	2356823272	GKOOPERPTJKTBA-ZDVRMQCNSA-N	709.837	3.127	0	1	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(OC)c(OC)c4)cc3)[C@@H](CC(C)C)C2=O)nn1	95568975	QJURKRUYJFDBMF-MHZLTWQESA-N	615.753	3.172	0	3	KGAF	
C[C@H]1C(=O)N2[C@@H](C[C@]3(c4c[nH]c5ccccc45)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@H]23)C(=O)N1C	149449585	GMBDIDWQOAXBTK-SFNHLIDPSA-N	526.618	3.450	0	3	KGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(Br)ccc2F)C1	4044788	OQQVSCREPFUBES-HYVJGQCMSA-N	517.399	3.483	0	1	KGAF	
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](Cc1ccc(O)cc1)C(=O)OCc1ccccc1	26168054	GSQFGMGRWHBKAS-YPKYBTACSA-N	713.788	3.042	0	1	KGAF	
CCOC(=O)c1c[nH]c2ccc([C@@]3(CCC(=O)CCc4ccc(OC)c(OC)c4)CCC(=O)NC3=O)cc2c1=O	28256473	NSSSIJMLNJBASA-SSEXGKCCSA-N	548.592	3.379	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCCCCNC(=O)[C@@H](N)Cc1ccccc1	28530071	VWEMLWZEBKVSHE-ZDCRTTOTSA-N	613.803	3.195	0	1	KGAF	in-vivo
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)[C@@H](O)[C@@]21C	29487199	NUVYCAIZTAVPEP-HGKJLHODSA-N	581.500	3.214	0	1	KGAF	
CCN(CC)CCCOc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC	58538325	LUGLXWUDSGZVAC-UHFFFAOYSA-N	513.731	3.397	0	1	KGAF	
COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	66259400	WQUORGPOALNYFY-XYMNDVKRSA-N	574.552	3.134	0	1	KGAF	
CNCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(OC)c2)CC1	72177247	GDOFSSKHUKPELW-UHFFFAOYSA-N	506.998	3.065	0	1	KGAF	
CS(=O)(=O)N1Cc2cccc(-c3ccc4cnc(Nc5ccc(C6CCN(CC(N)=O)CC6)cc5)nn34)c2C1	82158393	OBKWVNQNMBDGSL-UHFFFAOYSA-N	545.669	3.080	0	1	KGAF	
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95702654	FRVQXXAIBKGOFS-SKPFHBQLSA-N	503.665	3.480	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95782252	VCGJBQKPAYQRQW-RNLGNXJRSA-N	636.816	3.066	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)O3)cc1	95782451	HRANYFDCXZEPRE-BHUVWSLTSA-N	721.899	3.346	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95822304	RTHYFSWASVTFQP-YTNVWYNJSA-N	709.863	3.476	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95846978	YVPPWHBSXPUNSW-RHGYRFJNSA-N	557.635	3.358	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95849038	QVGBRGZSFUIHFN-LLGFUMIMSA-N	530.588	3.166	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95849760	LNOVPNDSNHOZQV-CJYOKPGZSA-N	619.737	3.096	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)O2	95856360	IVCWXLSTMUVHLA-XHNVNVPESA-N	526.634	3.267	0	1	KGAF	
COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)c(OC)c2)[C@H]1c1ccccc1	95914862	OWHOEKLNSDNYTQ-WIKLWQFOSA-N	522.550	3.144	0	1	KGAF	biogenic,in-vitro
CN(C)C(=O)[C@@H]1CCCN1c1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1	96175438	FADFPVHERODUGA-NRFANRHFSA-N	511.590	3.093	0	1	KGAF	
Cc1ccc(-n2nc(C3CCN([S@@](=O)c4cn(C)c(C)n4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1	143383427	MZPFNJZPWIJRPF-LDLOPFEMSA-N	543.657	3.420	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[S@](=N)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	150537034	YNTRIKRNVQWHMV-XXGDKNECSA-N	646.858	3.120	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](N)CC3)n1	165574508	SNNWMKAWBPSVPV-NQIIRXRSSA-N	510.447	3.079	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C	238776893	PFSHVBJLBKINQV-FWKAIIKWSA-N	534.701	3.379	0	1	KGAF	
O=C1c2c(O)cc(O)cc2O[C@]2(c3ccc(O)cc3)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3[C@@]12O	238787232	CZKNUJCMYUBLGQ-LOYHVIPDSA-N	570.462	3.402	0	1	KGAF	
CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)[C@@](O)(c5ccoc5C)CC[C@@H]4[C@@]3(C)C[C@H]2O)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1	255251110	OCEXOAWTZQOMCE-CDJJOWMQSA-N	764.906	3.174	0	1	KGAF	
C/C(=C/CC[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]1CC[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C)CO	255260405	QAXBECHONHXMHS-JTPLAPOTSA-N	638.883	3.297	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@]2(O)[C@H](OC(=O)C(C)C)[C@@]34O[C@@]2(O)[C@]1(C)[C@@H]3CC[C@@]1(C)[C@@H]4CC(=O)O[C@H]1c1ccoc1	257387681	BMOKIURQDMYBJC-YQPLSPEBSA-N	632.703	3.227	0	1	KGAF	
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	263597979	HKBCLKRVQCJQGZ-NXBLXSOVSA-N	616.763	3.393	0	1	KGAF	
COc1ccccc1N1CCN(C[C@@H]2COC3(CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)O2)CC1	299837329	QCESWGLBLOFLSN-OAQYLSRUSA-N	571.618	3.312	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC	299882372	PPJQAKUMXCQZAU-SDUSCBPUSA-N	512.647	3.142	0	1	KGAF	
O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1	586951424	NCCYVZCODRCMDJ-UHFFFAOYSA-N	515.393	3.492	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCc4c(Br)cc(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282656	ANGCFQCIHBIQAY-KMXQDNLBSA-N	661.885	3.154	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCC[C@@H]2c2ccccc2Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286446	QRKPPQTZVWTZAO-FKTSRSFUSA-N	611.043	3.256	0	1	KGAF	
C[C@]1(c2ccc(N3CCCCCC3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300307	AEKPCNJGNQSVGT-XJSBJYOESA-N	633.694	3.192	0	1	KGAF	
COc1cc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCCC(C)C	587305330	BJNXTRZWNRFKCY-LMQCMXTLSA-N	652.693	3.245	0	1	KGAF	
COc1ccc(-c2ccccc2)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307249	LXBMIKVCUFYDLP-ZRNVJYDMSA-N	628.630	3.313	0	1	KGAF	
CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1	587439285	UUCMHIXHGHDJPL-DVECYGJZSA-N	503.555	3.280	0	1	KGAF	
O=C(Nc1ccc(-c2nnc(S)o2)cc1)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	1857603089	LRRQWIPDTKWZCZ-UHFFFAOYSA-N	506.563	3.476	0	1	KGAF	
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)N3CCc4cc(F)ccc4C3)CN2C1=O	1857742622	HCMHKOCBAXRFFJ-NCGKNTDBSA-N	745.871	3.187	0	1	KGAF	
CCCCC[C@@H]1CCCC[C@@]1(O)[C@H]1O[C@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O	2356373595	DEKUEXCIRXNTPY-BEDQIXIQSA-N	576.639	3.148	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O	2356521393	VSYAVGJIENUTGR-RFIFUOALSA-N	642.794	3.406	0	1	KGAF	
O=C(O)CCC(=O)N1NC(=C2C(=O)N=c3ccc(Br)cc3=C2c2ccccc2)C[C@@H]1C1=CCCC=C1	2356568328	KAMVJPPGUPTIDX-HSZRJFAPSA-N	546.421	3.309	0	1	KGAF	
CC(C)CCC(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)[C@H](C)OC(=O)[C@H]1CCC(C)C	2356597874	WYUGOGXYPNANHL-RSJCBXACSA-N	548.633	3.336	0	1	KGAF	
C[C@@H](CCC=C(CO)CO)[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	2356608663	SIHQLSDQWIFIMC-QXMKCSKMSA-N	636.867	3.075	0	1	KGAF	
O=C(NC[C@@H]1OC[C@@H](N(Cc2ccc(C(=O)O)cc2)Cc2ccc(C(=O)O)cc2)[C@@H]1O)Nc1ccccc1	2356698950	XBPOKDYOYOPUKN-DSITVLBTSA-N	519.554	3.035	0	1	KGAF	
CC=C(CNCC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)CC2=CCNC(N)=C2C2=CCC4=C2[C@@H](CC2=CN[C@H](N)C=C2C4)[C@@]1(C)O3	2356812291	BTAYNUVYGZIEHA-DYNLPDGPSA-N	707.828	3.143	0	1	KGAF	
CCN[C@H](CCC1=C[C](N)NC=C1)[C@H](CCO)Oc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@@H](O)[C@@H]2CCO)cc(OC)c1O	2356826665	UVSJNVWNANQSHW-IPGPLJGQSA-N	670.824	3.317	0	1	KGAF	
CC1=C[C@H](C(C)(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)CC1	2356841055	NEGZFRNAAJQQEG-XHCAZJNNSA-N	675.912	3.289	0	1	KGAF	
CCC/C=C/c1ccc(CN2[C@@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCCO4)nn3)CCS2(=O)=O)cc1	72121522	BESDVCYHQMJCDR-WZSLKZGSSA-N	559.733	3.443	0	3	KGAF	
COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1	758403	XBFCNJSSEFITGD-UIOOFZCWSA-N	534.657	3.088	0	1	KGAF	
CC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1	13472280	HQEIYBAYNLVZOJ-ZEQRLZLVSA-N	511.688	3.468	0	1	KGAF	
COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CS(=O)(=O)C(C)C)cc1	26264119	PXLPJESVINIZQF-ZXYZSCNASA-N	691.892	3.221	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	26983596	LLRKKARNQCFJDO-NKBKYVEPSA-N	695.739	3.213	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(=O)NC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	28228787	LNWHKNGBDXOAAK-OEHSNOHSSA-N	608.736	3.185	0	1	KGAF	
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H](CC(=O)Nc2ccc(Br)cn2)NC(=O)C(F)(F)F)cc1	28377771	POFFDPCDBLYRAY-KRWDZBQOSA-N	614.400	3.173	0	1	KGAF	
Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(OC(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1	28952432	CIRPPSNKYVUJNF-NRFANRHFSA-N	522.568	3.121	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](C(=O)N2CCOCC2)[C@@H]1CC(C)C	29417228	KALQXTCVCGUSCK-UDHROHSDSA-N	634.884	3.161	0	1	KGAF	
CCO/C(O)=C1\C(COCCN2CC(=O)NC2=O)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl	29487873	AIHFEHWVBFPNGQ-QTTZHIOCSA-N	526.373	3.353	0	1	KGAF	
CCCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1	40949303	ZCMVVJGHNMLLND-UHFFFAOYSA-N	516.690	3.175	0	1	KGAF	
CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)OC)cc4)cc3)nc21	45339242	KQSIJQWEUOVQTK-UHFFFAOYSA-N	502.535	3.175	0	1	KGAF	
CO[C@H]1CN(c2nc(-c3nccn3C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	59129593	WGUQUFAQRYHLPM-MNOVXSKESA-N	513.407	3.209	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1	72148927	OZBBMKFUUJAGLD-KVBYWJEESA-N	714.871	3.230	0	1	KGAF	
NC(=O)c1cccc(CNC(=O)c2ccc3c(c2)nc(Nc2ccc(F)cc2)n3CCN2CCOCC2)c1	82191439	PGNBXNDZZUUHAN-UHFFFAOYSA-N	516.577	3.280	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)[C@@H](C)c3ccc4cc(OC)ccc4c3)C2)c1	82214111	WGWXDGNJNGLVJI-GTKZSKITSA-N	506.599	3.255	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](CCCCN)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O	82235891	YKIGIAHSCXHKPL-SDUSCBPUSA-N	543.753	3.166	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](N)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95541734	YRQGYDUIDCNXHW-YXKTVTGNSA-N	797.949	3.309	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	95613431	QHSSQFJZPOJIOL-OEWGIKMGSA-N	559.707	3.459	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)NC(C)C)[C@H](C)CO3)cc1	95686789	UOUIZIXVXXFLDY-XMERXJNXSA-N	576.716	3.420	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)c4ccncc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95822682	BCYFJSQPZJUKOT-VPYPWEPUSA-N	580.707	3.112	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95849923	HBYOCZCBZSNSMO-VPYPWEPUSA-N	565.692	3.409	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1CC[C@@H]2CCC[C@@H]21)C(=O)N[C@@H](CC(C)C)C(=O)O	96902889	UJSOJPDHNUFLSP-LYNMUTKLSA-N	783.024	3.387	0	1	KGAF	
CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C(=O)OCOC(=O)/C=C/C(=O)O)C4CC4)ccc3C)c2c1C	96928069	FVKRQJLUOOBUCQ-MDZDMXLPSA-N	578.582	3.112	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2nc3c(c(=O)n(CC4CC4)c(=O)n3CC3CC3)n2Cc2cc(OC)c(OC)c(OC)c2)cc1	100740310	WMLQDAQZJUFQHC-UHFFFAOYSA-N	625.704	3.063	0	1	KGAF	
COc1cc(N2C[C@H]3CN(CCO)C[C@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	101430140	BNYVDZKAMFHMIE-RTBURBONSA-N	522.009	3.079	0	1	KGAF	
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]2(O)CNc1ccc2ncccc2c1	103262959	PMGHBRWDWVAVNO-OLFIFPTASA-N	516.594	3.134	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC	104341331	BBCNIXABYBLYOW-VAPDBKPJSA-N	546.709	3.300	0	1	KGAF	
COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	104450680	JFHPQSAYZPCALA-LJAQVGFWSA-N	593.721	3.432	0	1	KGAF	
COc1ccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@H]3CCCO3)C2)cc1	105228307	UYKBFEVPESLNST-JOCHJYFZSA-N	541.608	3.306	0	1	KGAF	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O	150532244	BBKRFCWFPOAKNE-SZIMXWPSSA-N	656.633	3.247	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	164273859	LLTOSVNBVGMFDV-WUFINQPMSA-N	653.777	3.036	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CNC(=O)c4ccccc4C(=O)O)[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@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	169310752	OTORWUPHQWRVJN-XBBZTBEASA-N	928.126	3.452	0	1	KGAF	
O=C(Cn1cc(-c2cnc(NC(=O)[C@@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1)NC1CC1	169326301	GKHOYEPUXSRJOP-QFIPXVFZSA-N	584.724	3.155	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)NCC(=O)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	169357511	XIIFJQFRVIPRKU-OMYDMPTMSA-N	908.951	3.078	0	1	KGAF	
COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2cc(-c3cnn([C@H]4COC[C@@H]4O)c3)ccc2cn1	224468279	BWOPVGWVVWRKBB-DQEYMECFSA-N	515.570	3.254	0	1	KGAF	
CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H]2Oc3ccc(OC)c(c3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21	238754159	NGPXLVQKRYROAU-WPXVKTOGSA-N	715.851	3.430	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCc5ccncc5)CC4)CCC3)CC2)cc1	253952343	ZJCUJPSUHTTWTC-RNPORBBMSA-N	706.849	3.149	0	1	KGAF	
Cc1ccc(N(CCC(=O)O)C(=O)c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2F)n3C)nc1	299868257	ZLPRAKFLAXBDOM-UHFFFAOYSA-N	503.538	3.433	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2	299877110	GTDLEYMIHVRVNM-UWDQQESISA-N	506.647	3.097	0	1	KGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)cc(C(=O)O)c3[nH]2)C(C)C)cc1	586932120	ATNXTKLXNCWZSH-SFHVURJKSA-N	523.409	3.335	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc5nc(O)[nH]c5cc4[nH]3)c2)cc1	586953958	UORFSFBXASFRFG-HJWRWDBZSA-N	589.634	3.443	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(F)cc(Br)c2[nH]1	587046119	XTEPLEPNOXQZJC-VERUCKTNSA-N	541.491	3.477	0	1	KGAF	
COc1c(Br)cccc1[C@@]1(C)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961951969	NWJPZZGACBZFPZ-IALVYGIMSA-N	580.479	3.413	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1ccc(-c2ccco2)nc1	961952958	QWQGSIAKWCKRJL-UNCTUWKVSA-N	524.577	3.123	0	1	KGAF	
O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](Cn2nnc(N3CCOCC3)n2)(c2ccc(Cl)cc2)N1	963191318	OYDYFXWZMLBEHK-HTAPYJJXSA-N	557.360	3.378	0	1	KGAF	
C[C@H]1CN(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5c(S(=O)(=O)O)cccc5c4S(=O)(=O)O)n(C)c3)n(C)c2)C[C@@H](C)O1	1857538127	SYSMWBNYPFGNPV-CALCHBBNSA-N	688.741	3.156	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@@H](O)[C@@H](C)O1	1857593635	WDJUZGPOPHTGOT-ATRCRTGWSA-N	764.950	3.247	0	1	KGAF	
CNC(=N)N[C@@H]1CCCC[C@@H]1CC[C@H](O)C[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O	2356391876	GPERPCRUBOYRQQ-BPJRBCGYSA-N	518.699	3.221	0	1	KGAF	
CC[C@H](CO)CC[C@H](C[C@H](CCc1cc(OCCO)c(O)cc1-c1cc[nH]c(=N)c1)OC(C)=O)OC(C)=O	2356469426	MVLVWYQWMFUTLG-ZTCOLXNVSA-N	532.634	3.223	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356528913	NFJKQANKUCVGAW-BVQMNGHBSA-N	534.701	3.379	0	1	KGAF	
CC(=O)O[C@H]([C@@H]1C[C@H](C)[C@H]([C@]2(C)CC[C@]34C[C@]35CC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@@H]4[C@@]2(C)C(=O)O)C(=O)O1)C(C)(C)O	2356620035	CNWZWVFEXLYSBT-ISFKJNNASA-N	694.859	3.195	0	1	KGAF	
COc1cc2c(cc1OC(C)=O)[C@H]1c3cc(OC(C)=O)c(OC(C)=O)cc3C(=O)[C@@H](C2)[C@@H]1COC(C)=O	2356637192	KELYKXIEBFGAKA-ZVOVDXHFSA-N	510.495	3.151	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	2356766815	CVLTVRFXFZFTHI-ACJQMEFNSA-N	764.950	3.469	0	1	KGAF	
COc1cc(OCC(=O)Nc2ccc(Br)cc2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C	1491200	FDOSHTFSNUWZRF-UHFFFAOYSA-N	513.348	3.021	0	1	KGAF	
CC[C@H](NC[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C	14961976	ABGNOCQONIAVFH-XCZPVHLTSA-N	556.773	3.443	0	1	KGAF	
CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O	28386850	GERHAXJHCLVDBJ-GRYUFTJMSA-N	517.573	3.020	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O	28703797	KKTYZYHUPKXLPL-RIQJEONASA-N	631.795	3.225	0	1	KGAF	in-vivo
COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC([C@@H](C)N(C)[C@@H](C)C(=O)O)=C[C@H](Cc2ccccc2)C1)C(C)C)C(C)C	36139683	CFBIDGRJQSJSBP-OJWQWKDASA-N	600.801	3.114	0	1	KGAF	
CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)c(N)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O	36762813	OLZVLNRBIKBPIX-DCGALKCNSA-N	547.649	3.141	0	1	KGAF	
CN(C)CC(=O)Nc1cc(C(=O)NCCn2nc3c4c(cccc42)C(=O)c2c(Cl)cccc2-3)n(C)c1	49807743	ONOSIBGIAYATJD-UHFFFAOYSA-N	504.978	3.170	0	1	KGAF	
CN1CCN(c2cc(N3CCN(C)CC3)nc(N3CCc4c([nH]c5ccccc45)[C@H]3c3ccc4c(c3)OCO4)n2)CC1	58598563	JNRXLWVALXBKDQ-WJOKGBTCSA-N	566.710	3.342	0	1	KGAF	
CC[C@H]1OC(=O)O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@H](O2)[C@@H]1C	72131715	IUJRZHJIEMFIGU-RMGXURIPSA-N	583.719	3.088	0	1	KGAF	
CCCCN(CCCC)CCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2cccs2)n1	82084263	BMNOGQIWRHRZEN-FQEVSTJZSA-N	523.725	3.347	0	1	KGAF	
Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@](O)(CCC(C)C)[C@H](O)[C@H]3O)cc(C(=O)O)cc2c1O	85511786	KUBLWLGOPCOOQD-YCYCMAPZSA-N	598.645	3.058	0	1	KGAF	biogenic,in-vitro
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O	95603035	PROAVNUGSAEHPP-ULPIOCOXSA-N	613.719	3.385	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95715581	YHBHFYCRYPGHOF-PNCHPQGNSA-N	507.628	3.311	0	1	KGAF	
C[C@H](CCC[C@H](CO)COS(=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]1C[C@H]3O	95818302	KAOLEMQCYWHOJQ-RHZAZREGSA-N	532.740	3.182	0	1	KGAF	in-vitro
CC(C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H]([C@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C	96903141	YCOHIMQJGPGODE-PAHPTCONSA-N	584.717	3.067	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)c(F)c3)C1=O)N2	102929062	POXSEBOSMJMBJD-VQXITPLLSA-N	578.619	3.118	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1	104330866	PWSKULLFPNUDJX-QGUKFAFCSA-N	570.781	3.342	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104362441	YAWPMNZFQJGOCL-IZZNHLLZSA-N	614.143	3.427	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)CCOc4ccc(F)cc4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	105114856	XIHWOTNZIGWVRX-UHFFFAOYSA-N	582.677	3.038	0	1	KGAF	
CCCN(C(=O)[C@H](CC(=O)O)C(=O)O)C1=C(C)C[C@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O	138303356	JBDGQWLVCASPKI-FCHUYYIVSA-N	520.586	3.132	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	164254735	ITPHVASQGPHCTG-IOWSJCHKSA-N	687.794	3.233	0	1	KGAF	
CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc2CC3)cc1	165836747	GZRHWONFLCQJJF-UHFFFAOYSA-N	531.550	3.301	0	1	KGAF	
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	198866687	ZVTDLPBHTSMEJZ-ZPPGQLKISA-N	731.844	3.144	0	1	KGAF	
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)CCc1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C=C2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O	254129642	WMHBWRNWFMOJQJ-KXALABJUSA-N	658.789	3.163	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1	299870075	VUOGPVAGTAOMCX-LLSDXXBKSA-N	675.830	3.335	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccnc(Cl)c4[nH]3)cccc12	586938318	WNLXFOZXRJNDDB-KRWDZBQOSA-N	515.043	3.113	0	1	KGAF	
COC(=O)c1ccnc2[nH]c([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)nc12	586999196	VFRAJKGRTIDOLF-UDMYXELHSA-N	679.480	3.480	0	1	KGAF	
CCc1ccc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1	587128157	JGQMLFXCKSBREV-MCEBTLFFSA-N	865.867	3.268	0	1	KGAF	
CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587141365	QJYPSEWKRDPMDW-QHCPKHFHSA-N	552.072	3.171	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587283139	SQKNCSKIDBTAQH-ZRNVJYDMSA-N	785.641	3.457	0	1	KGAF	
CC(C)(C)C(=O)Nc1ncccc1[C@@]1(c2cc(F)cc(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293887	KQJQSAMXUHVDSQ-OWEOOWSUSA-N	734.705	3.498	0	1	KGAF	
CCOC(=O)COc1c(OC)cc(Br)cc1[C@H]1c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961790252	UCMXKWWKXZMBIH-QXTIUPHPSA-N	668.541	3.181	0	1	KGAF	
Nc1ccc(O)c2c1C1(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc31)c1c(N)ccc(O)c1C2=O	962923804	GHFHRKUSPWLEDA-FQEVSTJZSA-N	525.517	3.195	0	1	KGAF	
COC(=O)C[C@H]1C(=O)N(Cc2cccc(C(F)(F)F)c2)C=C[C@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12	963474069	UJUZPYNZWIPLOS-MHPIHPPYSA-N	518.488	3.249	0	1	KGAF	
COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC(C)(C)CC4=O)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC	1857543711	NKSAGCMERZDMGS-FCHUYYIVSA-N	552.672	3.223	0	1	KGAF	
O=C(O)c1cn(CCn2cc(C(=O)O)c(=O)c3cc(F)c(F)c(F)c32)c2c(F)c(F)c(F)cc2c1=O	1857544356	UIGLMKDZPBUKBO-UHFFFAOYSA-N	512.318	3.248	0	1	KGAF	
N[C@@H]1CC[C@@H]2CCc3ccccc3[C@@]21C[C@@H]1c2cc(O)c(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2N(C(=O)C=Cc2ccc(O)c([C@@H]3CC[C@H](CNc4ccc[nH]4)c4nc[nH]c43)c2)[C@@H]1C(=O)O	2356354787	ASHAOUKTPRISEM-UTSIMDMWSA-N	933.028	3.378	0	1	KGAF	
CO[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](O)CO[C@H](O[C@@H]3C[C@H]4CC(=O)[C@@]5(O)O[C@@H](C[C@@H]5C)C(C)(C)[C@H](C=CC=CC(C)C)OC(=O)C[C@@H](O4)[C@@H]3C)[C@@H]2OC)[C@H](OC)[C@@H]1OC	2356428781	XHNNUQSFYPLOKK-PFSJCGOMSA-N	798.964	3.255	0	1	KGAF	
CC(C)(O)CCC(=O)[C@](C)(O)[C@]1(C)[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	2356620068	DIELLGOYKSUKFX-PYQKQICXSA-N	534.734	3.334	0	1	KGAF	
COc1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N32)cc1OC	2356747622	IELHDFYIBCSKNT-JGSUCVCASA-N	538.604	3.476	0	1	KGAF	
CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O	66136580	RNGBIRVCMGFLJR-MFXJBXSXSA-N	542.673	3.246	0	3	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	4338527	AQJNQCPQVDTPPD-SFTDATJTSA-N	548.706	3.097	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1)OCC	4500132	QXTZLHSNISHIIU-SMIHKQSGSA-N	518.547	3.289	0	1	KGAF	
O=C1NC(=O)[C@@H](Cc2ccc(N3CCC(NC[C@H](O)Oc4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1	27861542	FIDRIQSPUFCEKZ-KAYWLYCHSA-N	612.730	3.043	0	1	KGAF	
O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(Br)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088812	JXPVTNZQUAWEBP-VXKWHMMOSA-N	589.493	3.479	0	1	KGAF	
Nc1ccc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1	36093430	PYACADUHDHRESY-LSYYVWMOSA-N	569.703	3.297	0	1	KGAF	
Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@@H]2Cc3cc(-c4ccccc4)ccc3N(Cc3cncn3C)C2)c1	44281081	NJYYUSFNCFXEEG-RUZDIDTESA-N	575.739	3.358	0	1	KGAF	
CCCNC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1	45354997	YWIZNCSZRAZIHI-DEOSSOPVSA-N	537.661	3.233	0	1	KGAF	
CCNc1nc(N2CCN(CCNC(=O)CCCc3ccc(OC)cc3)CC2)nc2cc(OC)c(OC)cc12	82119006	CSXUAPXRGCULOS-UHFFFAOYSA-N	536.677	3.349	0	1	KGAF	
COC(=O)[C@@H](O[P@](C)(=O)OCc1cn(C[C@@H](NC(=O)CN(Cc2ccccc2)C(=O)C(F)(F)F)C(C)C)nn1)C(F)(F)F	82138039	NKFZFYAEMBRNQW-JXYGNWEMSA-N	645.494	3.470	0	1	KGAF	
CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	82181293	HCFUDIHHXTTYHK-QHCPKHFHSA-N	518.724	3.118	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC[C@@H]3OC(=O)N(C)C)cc1	82182050	NQZJATIOPQGWMJ-MKFVVNLRSA-N	647.791	3.285	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O	82236177	RZTGFRGAFUGHGA-JBBQQGGESA-N	520.674	3.425	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@@H](NC[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)C3)c(F)cc2c1=O	84711768	PQFDGMFYHVYEOD-WVDZOPJMSA-N	603.001	3.453	0	1	KGAF	
CC[C@H](C)[C@@H]([C@H](CC(=O)NC[C@H]1O[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nccs2)[C@@H](OC)[C@@H]1OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C	95588938	OWNBPRKSXJUBGZ-UVWQJGIESA-N	789.053	3.120	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@@H]3C[C@@](O)([C@H](C)OC(=O)CCC/C=C\CCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2	95611114	ALOWSUHQHSCKDF-GJVOFJJGSA-N	783.912	3.228	0	1	KGAF	
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)NCCCNC(=O)OCc2cncs2)C(C)C)cs1	103270808	SOOCSEFIXRGIQQ-SFHVURJKSA-N	510.686	3.322	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1	104375683	NVWHPDXZZHEPGH-URLMMPGGSA-N	607.752	3.472	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621318	PRXNHPVTFNYUDH-DOEKTCAHSA-N	610.708	3.233	0	1	KGAF	
Cc1ccc(-c2nc(C(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)OCCOCCN3CCNCC3)co2)cc1	104947710	MAASNEDLALENNA-MUUNZHRXSA-N	621.735	3.310	0	1	KGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CNC(=O)C(F)(F)F)c3)nc2n1	139492858	KVNKTZATRWQYKP-HOTGVXAUSA-N	548.541	3.460	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC	150529076	ITBLEVAKYQPLEL-ZFXQIIMLSA-N	896.055	3.166	0	1	KGAF	
COC(=O)C[C@@H](NC(=O)CNC12C[C@@H]3C[C@@H](C1)CC(NC(=O)[C@@H](CCCCN)NC(=O)OCC1c4ccccc4-c4ccccc41)(C3)C2)C(=O)N[C@@H](C(=O)OC)C(C)C	150584585	VOCAMHMGGUIVNV-OESGLYIISA-N	816.997	3.182	0	1	KGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3OCC3OCCO3)cc2)no1	169696418	BQPKHWXTNSWBQZ-GOTSBHOMSA-N	505.527	3.295	0	1	KGAF	
C=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C[C@H]1C(=O)NCCS(C)(=O)=O	204004314	YWAHIFZXGJKRGG-YWZLYKJASA-N	624.066	3.399	0	1	KGAF	
O=C(NCCO)c1sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1	205809351	AVTJQNJFMMVEKD-UHFFFAOYSA-N	509.676	3.409	0	1	KGAF	
CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O	210447263	ARRGOUAMPKSURR-UHFFFAOYSA-N	593.630	3.409	0	1	KGAF	
CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCn5cnnc5C4)CC3)n2)CC1	261089304	DESXXRVFAOVNTC-HZCBDIJESA-N	603.753	3.039	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCc1ccccc1	299883996	SIWIUEYVXBQAOB-NHKHRBQYSA-N	559.663	3.209	0	1	KGAF	
Nc1ccccc1[C@@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283574	UMUHWXOYPWUKQE-HJSWHDQHSA-N	692.515	3.184	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](C(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293496	IMKXBUWGVMQDAN-YHVKRWFOSA-N	648.611	3.375	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2cccc(F)c2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295877	WVBBAKWKVANBTC-ZWQRWEADSA-N	648.611	3.312	0	1	KGAF	
COC(=O)c1ccc(COc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587305388	DUZUZHMVEVVLMT-MNWQGOSSSA-N	686.666	3.003	0	1	KGAF	
COc1ccc2c(c1)[C@@]1(C[C@H](c3ccccc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313320	FXHGOJHDUFIMHF-MWUZSMMZSA-N	670.667	3.324	0	1	KGAF	
C[C@@]1(c2coc3c2cc(O)c2ccccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315586	MYLSFNPXJJATPN-IVEFGXDISA-N	642.613	3.416	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3cccs3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC	587616279	ZRFWQAWUCZHFFH-CJAUYULYSA-N	521.507	3.176	0	1	KGAF	
O=C1C[C@H](c2ccc(F)cc2)C[C@]2(c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)[C@@H]1[C@@H]1NCCc2ccccc21	963201470	GQBZTXROEGDQJE-ZDRUUUEUSA-N	553.638	3.152	0	1	KGAF	
NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3)c2)s1	1857568314	VAXRNWISRHDJAY-KRWDZBQOSA-N	510.634	3.411	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	1857765484	DOMNZRZQNCMHNF-FKWFRFQNSA-N	670.733	3.113	0	1	KGAF	
COc1cc(C[C@H]2CN3C[C@]4(O)[C@@H](c5ccccc5)c5c(cc6c(c5OC)OCO6)[C@@H]4[C@H]3CN2C(C)=O)cc2c1OCO2	1911585919	AWGYFEUBGYGPIC-XYFQLPCYSA-N	586.641	3.279	0	1	KGAF	
CNCC[C@H](CC=Cc1ccccc1)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2356290810	CAPYUBDQSPUWSR-GPXLOEDRSA-N	674.747	3.116	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@@H](C)O)CC[C@@]43O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1O	2356491354	IPWUXBATRUGPLD-ADCJUCEHSA-N	638.839	3.463	0	1	KGAF	
CC(C)CCC[C@H](COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C	2356627479	KLTBPPZMCKDFRK-GFYLULSSSA-N	612.804	3.008	0	1	KGAF	
CCCCCC[C@@](C)(O)[C@@H]1Cc2c(c(CO)c3c(c2OC)C(=CCn2ccnc2N2CN=C4C(=O)NC(=N)N=C42)C=C(C(=O)OCC)O3)O1	2356822188	FSYXRWRMSOVZCU-OHWKKVTOSA-N	675.743	3.013	0	1	KGAF	
C[C@@H]1N[C@H]([C@@H]2CC[C@@H]3CCC4(CCCC4)CC[C@](O)(CC(=O)O)CN[C@]4(C)C[C@H](Cc5cccc(c5)C[C@@H]3[C@@H]2O)N[C@@H](N)C4)[C@@H](N2CC=NC2)C[C@@H]1O	2356842919	MZSKENZKJHNASE-CIXMKUSFSA-N	737.043	3.324	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cn(nn2)CCCC1=O	61946294	JATGFWCPGFHVCF-RNHFSVANSA-N	509.607	3.087	0	3	KGAF	
CC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1	13808594	QZMJEOQZFQZTCS-GOSISDBHSA-N	502.564	3.115	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)OC2CCCC2)cc1	14946337	JKDFYDZDPMZNMV-AYRHNUGRSA-N	548.658	3.047	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1	26180691	YWLFJGUFYABFRF-UHFFFAOYSA-N	541.471	3.441	0	1	KGAF	
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	26257598	RFIOXRBNOOOVFK-MRLUPLGUSA-N	595.803	3.266	0	1	KGAF	
O=C(NC1CC1)[C@H]1O[C@H](n2cnc3c(NCCc4cn(Cc5ccc(Br)cc5F)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O	27431976	MNQLGAJDNWPPCQ-TUAOVVRQSA-N	650.509	3.283	0	1	KGAF	
IC(I)=C(I)Cn1nnnc1C1CC1	27652812	QTZSGDMWTYPKIB-UHFFFAOYSA-N	527.873	3.025	0	1	KGAF	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3C[C@H]2CC(N)=O)c2ccc(OC)cc2)cc1	28529306	SQHGHHGHNNGODU-QHCPKHFHSA-N	537.638	3.118	0	1	KGAF	
CO[C@H]1/C=C/C=C(/C)C(=O)Nc2cc(O)c(N)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O	36762817	OLZVLNRBIKBPIX-BXIFRCHCSA-N	547.649	3.141	0	1	KGAF	
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	40934457	ITMUUFDDBRYVNJ-ZTFBHVSFSA-N	518.691	3.153	0	1	KGAF	
O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2ccccc2Br)C[C@@H]1CN1CCCC1	42920067	YHGQDKDWZTYMOC-SFHVURJKSA-N	597.919	3.008	0	1	KGAF	
CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1	43769552	UXIGZRQVLGFTOU-JOFXVPDFSA-N	630.852	3.096	0	1	KGAF	in-man
Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(CN6CCNCC6)cc5)nc34)CC2)no1	49777178	LCBDAPTXZRZOKX-UHFFFAOYSA-N	551.493	3.411	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)Nc1ccc(CC(=O)N2CCOCC2)cc1	64503519	MWOTZEOYDURMEW-QLADTWODSA-N	581.714	3.314	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2	82181935	GVQUBRVBLRCPSR-MUUNZHRXSA-N	533.717	3.048	0	1	KGAF	
CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cc(F)cc(F)c1)CC3	82201513	NLKRLAMNZIKPJO-LJQANCHMSA-N	527.572	3.010	0	1	KGAF	
CC(C)[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1	84588853	DRJJXKUAPGVURE-TWXVXBHGSA-N	692.666	3.426	0	1	KGAF	
COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC	95595019	BQICBFKSXAVIBF-UHFFFAOYSA-N	510.639	3.245	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O	95753047	ZCYJFEXSTRECPH-HZTMJRFTSA-N	656.806	3.184	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@H]1CN(C)CC1CC1	95845863	JSDMQXJTQZGOQF-LZJOCLMNSA-N	507.678	3.111	0	1	KGAF	
COc1cc(-c2c(C(=O)c3ccc(Br)cc3)[nH]c3[nH]c(=O)[nH]c(=O)c23)cc(OC)c1OC	96921756	ORTYXSKWJDGVTL-UHFFFAOYSA-N	500.305	3.231	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1N(C(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939023	DZJXWLLTQVFUEB-RNJDCESWSA-N	580.770	3.082	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621345	ZVBONAVBBXXSSJ-WUFINQPMSA-N	605.688	3.484	0	1	KGAF	
C[C@H](O)[C@@H](C)Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1	142941203	VHDZCDPWDRNNTM-ZWKOTPCHSA-N	501.591	3.299	0	1	KGAF	
C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3ccc(Cl)cn3)n[nH]c2C1(C)C	149530510	NUGXELBOVUZROZ-INIZCTEOSA-N	516.046	3.314	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C	150534729	DENZMIJKOPPLPN-PUVSXOBPSA-N	916.130	3.033	0	1	KGAF	
Nc1nc(O)c2ncn([C@H]3C=C[C@H](OC[P@](=O)(O)O[P@](=O)(O)C(Br)(Br)[P@](=O)(O)O[P@](=O)(O)CO[C@H]4C=C[C@H](n5cnc6c(O)nc(N)nc65)C4)C3)c2n1	194922171	XSBMBLMLBMCCAC-XUXIUFHCSA-N	952.237	3.105	0	1	KGAF	
CC[C@@H](NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)NCCCCc1ccccc1	206821000	OYIPERZFGHTGQU-RPWUZVMVSA-N	540.661	3.158	0	1	KGAF	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	254080619	WOHSNSWFBZIMAT-AIUFRIGMSA-N	846.559	3.342	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@@H]5C[C@@H](OC(C)=O)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O	255257584	PAABVAWCESRSCC-JGQYBKAWSA-N	825.002	3.238	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	299818325	GDWNAJGFHLZQOE-KUQMFSSXSA-N	812.018	3.091	0	1	KGAF	
O=C(CCCCNC(=O)c1cc(-c2ccc(O)c(C(=O)O)c2)on1)Nc1ccc(N2CCOCC2)cc1	299830245	XLZKROSAVZOLEZ-UHFFFAOYSA-N	508.531	3.121	0	1	KGAF	
O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(c3)OC(F)(F)O4)(CC1)CO2	299851691	IJXQAKUVHZQLLN-STEQJIOHSA-N	515.488	3.320	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	299882787	QIRVSEJJNCCZBA-HJOGWXRNSA-N	606.786	3.420	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@@H]1CCO[C@@H](c2nc(C(=O)NCCc3ccccc3)cs2)C1	473146959	DWODQQODGUJQCS-LWFVPHAMSA-N	569.772	3.467	0	1	KGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)C(C)C)cc1	586939323	UKRHVGXJHRSCOW-NDEPHWFRSA-N	665.798	3.473	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129677	YXNBOLHEIXYJBH-SYKYGTKKSA-N	872.258	3.359	0	1	KGAF	
C[C@@]1(c2ccc(NC(=O)c3ccc(Br)o3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282857	BTAIVFYOSQRIIL-CFNYOTBBSA-N	724.513	3.419	0	1	KGAF	
Cc1nn(C)c(Oc2ccc(Cl)cc2)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286597	RJFQZYWNOZDDNK-ASLOLEGPSA-N	667.067	3.125	0	1	KGAF	
COc1ccc(-c2nc3c(C)cccn3c2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587301442	HFYKNOBWCRXNNM-XABADFATSA-N	682.682	3.269	0	1	KGAF	
CCCc1ccc([C@]2(C(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587311442	SIDOEKRFUUARJB-WVTCYKEDSA-N	606.668	3.400	0	1	KGAF	
CCOC(=O)CC[C@@]1(c2cccc(F)c2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961792379	YLBIDELENCMJBN-ALKXEMMNSA-N	575.637	3.104	0	1	KGAF	
CCOC(=O)[C@@]1(c2cnc(OC)nc2)c2cc(F)cc3c2C[C@@](C(=O)OCC)(C3)N1C(=O)OC(C)(C)C	962706534	JLCVCPGQCRHENC-CLJLJLNGSA-N	515.538	3.082	0	1	KGAF	
C[C@]1(c2ccc(OCc3ccccc3)c3nc(O)ccc23)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963216628	FMZUPCJRZMEENS-SYZUXVNWSA-N	509.566	3.264	0	1	KGAF	
CCOC(=O)NC(=O)C[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963776020	LAUYTFGKULVRLX-MHZLTWQESA-N	507.543	3.331	0	1	KGAF	
Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)(COC(F)F)CC1	1772590347	DSJDMJAWKIASAB-UHFFFAOYSA-N	554.480	3.204	0	1	KGAF	
CCO[P@]1(=O)NC(C2=C(O)[C@H](C(C)(C)C)N(Cc3cncs3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21	1772619563	REUWXXNMWHPIPK-XRSWDHFMSA-N	553.603	3.272	0	1	KGAF	
O=C1[C@@H](Cc2ccccc2)N(S(=O)(=O)c2cccc(O)c2)C(=O)[C@@H](Cc2ccccc2)N1S(=O)(=O)c1cccc(O)c1	1857763441	IFEDYZQSQFDVSG-VSGBNLITSA-N	606.678	3.069	0	1	KGAF	
Cc1c(OC[C@H](O)CN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12	1857766033	OJDVWGXCETZZLV-XMMPIXPASA-N	635.672	3.453	0	1	KGAF	
COc1ccc(C=Cc2ccc3c(c2)C(=O)N2C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C[C@@H]2C(=O)N3)cc1	2356300229	MHNUFKZWKIMNFV-WMZHIEFXSA-N	505.571	3.408	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@]1(C(=O)O)C=C1C[C@H](CO)C[C@@H]3C[C@H]4Cc5cccc(O)c5[C@@]5(CCCC[C@@H]45)[C@@]132	2356380642	MQPLRXIQSZHACS-SVSNJHQKSA-N	934.008	3.232	0	1	KGAF	
C[C@@H]1C(=O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H]2[C@]3(C)C(=O)[C@@H](O)C[C@@H](C)[C@H]3C[C@@H]3OC(=O)C[C@H]1[C@@]32C	2356417017	NHJGRRIDYNHGNT-YVEGWTSZSA-N	510.583	3.086	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(=CC[C@H]4[C@@]3(C)C(=O)C[C@@]3(C)[C@@H]([C@@](C)(O)C(C)=O)[C@H](OC(C)=O)C[C@]43C)C(C)(C)C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356455132	IHESUMLWQXVXSX-LBCUELPCSA-N	818.910	3.300	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@]1(O)[C@@H]1O[C@@]4([C@H](C)CC)O[C@@]15C1=CC(=O)O[C@H](c6ccoc6)[C@]1(C)CC[C@]5(O4)[C@]3(C)[C@@H]2[C@H](O)C(=O)OC	2356456575	JTGDLRQPWQUGEM-HIFKJQANSA-N	698.762	3.161	0	1	KGAF	
CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)CC(=O)O	2356703057	JZGZPCJLZNDPKD-BKQQXLKUSA-N	616.833	3.267	0	1	KGAF	
CC(=C[C@H]1[C@H]2[C@@H](C)[C@@H](O)[C@@H](O)C[C@@]2(C)C=C(C)[C@H]1C(C)=CC[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C(=O)O	2356805409	VICVGFPMYWBHGB-BLZUYQNQSA-N	566.776	3.446	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(=O)c3ccoc3)[C@@H]3[C@@H](OC(=O)C4=CCOC4)CCC(C)(C)[C@]31OC2(C)C	2356863054	UPHXECHXFFEQRU-DLZQRLJQSA-N	653.681	3.143	0	1	KGAF	
Cc1cccc(NC(=O)c2[nH]cnc2C(=O)NCCCCNC(=O)c2nc[nH]c2C(=O)Nc2cccc(C)c2)c1	66157638	TUMKITXTZAGJEO-UHFFFAOYSA-N	542.600	3.194	0	3	KGAF	
Nc1ncnc2c1c(-c1cccc(O)c1)cn2-c1ccc(CCO[P@](=O)(O)CP(=O)(O)O)cc1	13538667	OCMKLNMSJRFUHF-UHFFFAOYSA-N	504.376	3.255	0	1	KGAF	
COc1ccc(-n2nc(Cn3cnnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1	14969448	XSEZTBVLOUTJTF-AREMUKBSSA-N	576.661	3.352	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@H]2CC(=O)N2CCC2)cc1	26183811	ZJCVOHVQUWQEPQ-HSZRJFAPSA-N	600.166	3.384	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	26394003	QWAXKHKRTORLEM-FVXJQNTASA-N	670.855	3.092	0	1	KGAF	
Cc1c(-c2csc(N3CCOCC3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	28389827	RIAQKEQOLFAILW-QFIPXVFZSA-N	539.608	3.305	0	1	KGAF	
CN1CCC(=O)N(CC(=O)NCc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)C1=O	29207484	PNHWVHVANRGXBE-UHFFFAOYSA-N	573.606	3.095	0	1	KGAF	
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(N4C[C@H]4c4cccc(C(F)(F)F)c4)c3c2F)CC1	29313570	YCVWRCYZBNMELG-DVYMHAMMSA-N	508.447	3.441	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)C2=C([C@@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CCC(=O)O)[C@@]12C	44406098	QPEKELRREXLZJP-WGULIUFBSA-N	518.647	3.468	0	1	KGAF	
O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2OCO[C@H]2C(=O)Nc2ccccc2-c2ccccc2)C(=O)O)cc1)c1cccnc1	58580970	OACJDCOQTKWUGU-UPRLRBBYSA-N	580.597	3.493	0	1	KGAF	
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3Cl)c2s1	72176744	OOXNTGSMQFBSGF-SFHVURJKSA-N	500.448	3.464	0	1	KGAF	
COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	82131921	FDQGYSROZQAMDY-UHFFFAOYSA-N	520.634	3.407	0	1	KGAF	
COc1cc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)NCC2CCCCC2)cc(OC)c1OC	82143444	FUXBALKFJWNHRZ-GOSISDBHSA-N	511.623	3.181	0	1	KGAF	
CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	82180854	NZTVCWFZXXQCEQ-AHWVRZQESA-N	541.737	3.401	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95773069	WPRRAVISHZMZQM-TWUWCHPWSA-N	637.727	3.235	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95781966	MGSCZTDFMFVTBN-QFWOEDSFSA-N	615.774	3.266	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1	96270851	YIMGVDKXHVEIIO-CLJLJLNGSA-N	552.715	3.395	0	1	KGAF	
COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cccc(C(C)(C)O)c3)[C@H]2O)cc(F)c1N)C(F)(F)F	96284111	OFDBSOZDYKJEFG-OKVACSCHSA-N	562.626	3.032	0	1	KGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)OCCN(CCN)CCO)co2)cc1	104932926	HIIJIRXYURBMOG-HHHXNRCGSA-N	566.699	3.438	0	1	KGAF	
Cn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(CCCn4cncn4)CC3)cc2)CC1	112969238	MJQUKLCVROIMDE-UHFFFAOYSA-N	504.639	3.303	0	1	KGAF	
CCCCOc1ccccc1N1CCN(CCc2nnnn2[C@@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	137273144	GICZWFIJPXMIRN-ZTOMLWHTSA-N	581.672	3.235	0	1	KGAF	
COCCNCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F	139431356	KZLPKWAQLJXBPE-OALUTQOASA-N	510.614	3.017	0	1	KGAF	
N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4ccc(CC(=O)O)cc4)ccc3c2)cc1	145042331	CWRWISLBWBEDFR-UHFFFAOYSA-N	555.547	3.113	0	1	KGAF	
CC(C)(N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1	150539291	LHIBNBNCZMCZJP-CPPXFNGPSA-N	678.639	3.180	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)O)c1ccccc1	169368761	XGCDNGBJXXBQKT-CRXZGGCESA-N	805.974	3.328	0	1	KGAF	
CC(=O)NC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](NC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	195475118	LNDTXIMMLBSMGM-PYDVWMFISA-N	530.577	3.028	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@H](C)C(=O)[C@@]23C[C@H](C)[C@H](OC(C)=O)[C@]2(/C=C(/C)[C@H](OC(C)=O)[C@H](O)[C@H]2[C@@H]1C2(C)C)O3	255223018	KNZSNFVGYLSDFW-AUBHSJNVSA-N	532.630	3.074	0	1	KGAF	
CC(=O)NC[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](NC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	299814528	LNDTXIMMLBSMGM-BRRDLIQBSA-N	530.577	3.028	0	1	KGAF	
CSc1nc2ncnc(NCC(P(=O)(O)O)P(=O)(O)O)c2cc1-c1ccc(OC(C)C)cc1	299828977	JSUAGZOAAZWZFK-UHFFFAOYSA-N	514.437	3.294	0	1	KGAF	
C[C@H]([C@@H]1C[C@@H]1C(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	299847834	GVXYQXMZUGYSCA-UXEIMUPNSA-N	511.725	3.253	0	1	KGAF	
CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)C2)cc1	299883715	RVSRYBAUMMLXLE-PFBJBMPXSA-N	551.684	3.380	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(Br)nc4[nH]3)cccc12	586935595	LXXQRNYJTPOVPE-QGZVFWFLSA-N	559.494	3.222	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(CCO)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203681	HCCSMCLOQMPZPF-BHKGNFJISA-N	575.666	3.119	0	1	KGAF	
C[C@@]1(c2ccc(F)c(C(F)(F)F)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288689	AMJQZWNSXMLESW-NLSFTTHXSA-N	640.510	3.108	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(C(F)(F)F)cc(Cl)c2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288895	MDCSDSZUJRXCAB-IWSDUILQSA-N	642.938	3.449	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(COc4ccc(I)cc4)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293090	CVHSDSDOSAGVGX-NSBDNBHFSA-N	744.487	3.414	0	1	KGAF	
COc1ccc(COc2cccc(OC)c2[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587306623	KNMYCQDOJPBJKF-KJEAIYCPSA-N	702.709	3.408	0	1	KGAF	
CC(=O)OC[C@]1([C@@]23O[C@@H]2C[C@H]2[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313014	DOHNKWPIPGPVQE-ZFRNSNKWSA-N	804.886	3.269	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2=O	587493596	SLQLZLYLNMIRNY-VWLOTQADSA-N	503.573	3.091	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12CCC[C@H]2[C@@H]1COCCN1C(=O)OC(C)(C)C	962039563	APWVSLLPTQXKJB-BQTHDJQJSA-N	620.747	3.010	0	1	KGAF	
O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2cccc(OCC(=O)N3CCC(O)CC3)c2)N1	963188922	UNRDJLAKEMIQQW-UNMCSNQZSA-N	512.912	3.409	0	1	KGAF	
O=C(NCc1ccccc1)c1ccc(S(=O)(=O)NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1	1772600973	XIEVBWSKZYSMBV-MEUCRYMQSA-N	627.763	3.279	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2C[C@H]3CN(C(=O)OCCCO)C[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772615399	YNHZKULKZGZLKN-HDICACEKSA-N	659.050	3.009	0	1	KGAF	
Cc1cccc2c(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4c(C)cccc34)c[nH]c12	1857547990	WRMQNXSRHXSVEC-UHFFFAOYSA-N	572.710	3.304	0	1	KGAF	
CC(C)[C@H]1C(=O)O[C@H]([C@@H](C)CCCC[C@@H](C)O)C[C@@H](O)[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	1857557339	UTXNSDOAIBMTMJ-ULSNTHSRSA-N	518.695	3.087	0	1	KGAF	
COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](C)NC(=O)c3cccc(Cl)c3)C2)cc1	1857559515	GVMKVWLQLDVOBL-PVUOONDNSA-N	767.170	3.075	0	1	KGAF	
N[C@H]1CC[C@H](N=c2nc3c(ncn3CCCO)c(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)[nH]2)CC1	1857566051	QFOHSCRWDQUXAT-YOCNBXQISA-N	555.731	3.378	0	1	KGAF	
CO[C@H]1C[C@@H](C)CC(C)=C[C@@H](CC(=O)N2CCN(C)CC2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C	1857744226	DRLLWWLOQAXXGH-XOGOHVBNSA-N	904.152	3.227	0	1	KGAF	
Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3S(N)(=O)=O)nc3ccccc32)c1	1857753865	UBPMPVSBYBDEFP-UHFFFAOYSA-N	530.653	3.268	0	1	KGAF	
CC(C)(C)c1ccccc1NC(=O)C(=O)N1CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1	1857759247	PCAVBFHENHFGTI-QRWLVFNGSA-N	609.573	3.325	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C(C)=CC=CC=CC=CC=CC[C@H]2C[C@H](O)C[C@@](O)(C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C=C[C@@H]1C)O2	2356340932	BLRXJQQJGXYZNW-RMSJNBTRSA-N	750.967	3.197	0	1	KGAF	
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@H](CC3(c4ccccc4)CCCCC3)[C@@H]2C(=O)O)ccc1O	2356371299	JAYSALFKMYYUBX-MJGLKAHYSA-N	799.874	3.362	0	1	KGAF	
CC(C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O	2356545108	MOHJMEJNJVKXED-JMMBKOGLSA-N	703.874	3.445	0	1	KGAF	
CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1	3812534	QNGCLIBDFQODIR-RNAHPLFWSA-N	518.658	3.347	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3cccc(C4=NNC(=O)C[C@H]4C)c3)C(=O)[C@H]3CC=CC[C@H]23)cc1OC	26153286	XIYCOQBLMCIMFX-WTNAPCKOSA-N	529.597	3.331	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1C	26719759	JZQBJHJXDNOGGV-CEVLXHJCSA-N	608.736	3.233	0	1	KGAF	
CCCC[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)O	28384654	UKZYOBUKMZMZIX-IEZKXTBUSA-N	513.610	3.415	0	1	KGAF	
CC(C)(C)OC(=O)NCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O	28874024	KDSMSKFGBACPTI-GGXOYMCQSA-N	646.576	3.490	0	1	KGAF	
COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC	28958051	FAPFLIWIGPTUPT-FGZHOGPDSA-N	500.617	3.258	0	1	KGAF	
CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)cc21	29058628	JFMMFYOROPNMEM-UHFFFAOYSA-N	536.032	3.486	0	1	KGAF	
CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC	36188307	GLVMEDLGIQJVEO-OFOQQJIRSA-N	547.737	3.462	0	1	KGAF	
COC(=O)[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12	36774683	UQUFRFSCUYVXBM-HBRJQHRJSA-N	655.796	3.263	0	1	KGAF	
CCCN1CC[C@@H](NC(=O)c2ccc(SC)cc2)[C@@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1	58549894	MMDVYTNVMZTCRL-YADHBBJMSA-N	551.635	3.138	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC2CC2)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1	66078356	PUURDOGNQKUQBO-WTEVXDJOSA-N	510.601	3.482	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](Cc2cccnc2)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1	66079032	LRJCEOAAYQUMHN-JPYYHWIRSA-N	547.622	3.319	0	1	KGAF	
CO[C@@H](C(=O)N[C@@H]1CC[C@H](C(=O)OCCCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C	70462997	UEUJGYDAAQXWNZ-LDAYNDJQSA-N	598.822	3.408	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82199296	XPXGPGOZDUBXTK-GGAORHGYSA-N	514.619	3.480	0	1	KGAF	
N=C(N)Nc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](N)CCCCN)C(=O)NCc2ccccc2)cc1	95552064	ZRHVHKPXXFHRDJ-AFEGWXKPSA-N	662.839	3.186	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95832842	LRVFOUUFOYKUDK-DFIYOIEZSA-N	531.698	3.340	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NC(=O)C3CC3)cccc2C1=O	95835427	QGEKXHGAFFACPG-KCYKTTMJSA-N	538.601	3.148	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95856241	GUXLWMYCELUXAD-NCXSOUSFSA-N	635.736	3.176	0	1	KGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1	95885657	YFVNJWJCKWNIAW-HFLBTKGNSA-N	515.610	3.205	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	104612292	KYRKQDLVLJXEBO-NLDZOOGBSA-N	575.662	3.348	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)COc4cccc5ccccc45)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105127264	ZAVCKBYCERFGAG-SANMLTNESA-N	627.746	3.198	0	1	KGAF	
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](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@@H](O)[C@@H]1O	169362058	WDJUZGPOPHTGOT-KYTKXHKSSA-N	764.950	3.247	0	1	KGAF	
COc1cc([C@H]2OC[C@H](Cc3ccc(O[C@@H](CO)[C@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@@H]2CO)ccc1O	238737570	HWOVOVPIJPKUFP-GVEFVFHKSA-N	556.608	3.136	0	1	KGAF	
CC(C)CC(=O)O[C@@H]1/C=C\C=C\C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C	255286615	ZAVYYYQORHVVFN-KOWYTMQZSA-N	794.935	3.038	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(Br)=COc4cc(Br)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282646	QCMKMCHNCKIPOF-BVNWBABPSA-N	720.319	3.183	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(Cl)cc2)(c2ccco2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287056	VFLPIVZQWCLRRT-YUFYRPNISA-N	623.010	3.086	0	1	KGAF	
COc1ccc(C)cc1-c1nc2ccccn2c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587302199	NAAFDEFIWXPXII-SNNXWEQCSA-N	682.682	3.269	0	1	KGAF	
COc1cc(O)cc2c1[C@]1(C[C@@H](c3ccccc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320192	OKZQUXUAVTVFOU-SGWGIYALSA-N	686.666	3.029	0	1	KGAF	
COc1cc([C@H]2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC	653765564	XSQBLACEIGJREX-JOCHJYFZSA-N	545.639	3.119	0	1	KGAF	
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@@H](c2ccc(F)c(C(=O)NCCc3ccccn3)c2)NC(=O)N1	653829459	IGPLDYDCTCCRIM-XMMPIXPASA-N	513.533	3.336	0	1	KGAF	
Cc1cccc(N2CCC([C@@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)CC2)n1	963685896	IYVJRIIONUELIM-UNCTUWKVSA-N	514.626	3.461	0	1	KGAF	
CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963731313	OTAMOGVAHSBJIE-DHIFEGFHSA-N	588.617	3.190	0	1	KGAF	
CC(C)(C)c1ccc(S(=O)(=O)NCCCN2CCN(CCCNS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	1772602363	ALLMCRWTRFWLBJ-UHFFFAOYSA-N	571.209	3.292	0	1	KGAF	
CNC(=O)Nc1ccc2c(c1)CC[C@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@H]2C(F)(F)F)C1=O	1857575471	IBPGRSASCGUKNK-CPJSRVTESA-N	530.503	3.464	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O	1857742310	LWBFDADHSVYUPS-ANLQIMHPSA-N	738.956	3.242	0	1	KGAF	
CC(C)C[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC[C@@H]3O[C@H](OC(C)C)[C@H](C)[C@H](C)[C@@H]3C)[C@H](CC(=O)NCNC(=O)[C@H](O)[C@H](O)C(=O)N3C(=O)CCC3=O)[C@H](C)[C@@H]2C)[C@H](C)[C@H](C)[C@H]1C	2356563311	WITMBAIDDQNAEM-KCGQERHXSA-N	840.065	3.348	0	1	KGAF	
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]3OC(=O)C[C@H](C)[C@H]3[C@@]12C	2356638100	RKTWPXXLEHCPIO-DGSMBFKOSA-N	590.754	3.353	0	1	KGAF	
COc1cc(C[C@@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)[C@H](CO)[C@H](c2ccc(O)c(CO)c2)O3)ccc1O	2356674216	ZKBZZOUBKBLDJG-BJLWEHOUSA-N	536.577	3.391	0	1	KGAF	
CCNC[C@@H]1c2cccc(c2)Cc2ccc(O)cc2-c2cc3c(c4c2[C@@H]2Oc5c(OC)c(OC)cc(CNC)c5[C@@H]2[C@H]1O4)N[C@@H]1C=C[C@@]2(C(=O)O)O[C@@]1(O3)[C@H](O)[C@@H](O)[C@H]2O	2356730694	ATCOCOMPKILUJP-AXSYMCJQSA-N	821.880	3.447	0	1	KGAF	
C[C@]1(CO)C[C@@H]2CCC[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)[C@H](C[C@@H]5CNC(=O)C5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]2(C)[C@]13C	2356769095	YXMSNPRVOWLFSW-NQXNJWSMSA-N	774.005	3.001	0	1	KGAF	
C[C@H](CCC(=O)N[C@H](CCCCN)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356822261	FTOTVNJFGHCOCZ-QOILNQCSSA-N	536.754	3.063	0	1	KGAF	
O=C(O)[C@@H]1[C@H](C[C@]23CCCC[C@@H]2CNc2ccccc23)c2cc(O)c3c(c2N1C(=O)C=Cc1ccc(O)c(CC2=NCN=C2)c1)CC[C@]1(O3)O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356827059	HMYMCRGXWRHBGO-LSMHVWCNSA-N	808.885	3.159	0	1	KGAF	
O=C(OCCN1CCN([C@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)CC1)c1cc2ccccc2o1	96020422	PVWQCINMNWSPRE-DEOSSOPVSA-N	632.665	3.080	0	3	KGAF	
CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	787866	QSHVZDNJEBTWHY-JYFHCDHNSA-N	549.672	3.224	0	1	KGAF	
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCCCO)CC(=O)N32)cc(OC)c1OC	16043158	XMNIUZONIYFANF-QFQXNSOFSA-N	507.587	3.041	0	1	KGAF	biogenic
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1c[nH]c2ccccc12	26179469	KRQLJBVWNMGWSG-ZJGIAAPESA-N	538.648	3.058	0	1	KGAF	
CN1CCN(CC(=O)Nc2ccc3c(c2)C[C@@H]2CC[C@H](C3)[C@@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1	38140986	UBWCFTVMEDMMPH-YTZAWJCFSA-N	523.124	3.059	0	1	KGAF	
CN1C[C@](C)(NC(=O)Nc2cccc(-c3nnnn3C)c2)[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O	42834003	OTSUKARJPJAFRM-VGKYISKLSA-N	550.639	3.302	0	1	KGAF	
CCC[C@H]1C(=O)N([C@@H](CCC(=O)OC)Sc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)S(=O)(=O)N1C	44416841	KGAVERGGIXOHFH-LEWJYISDSA-N	563.654	3.196	0	1	KGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C(C)=C[C@@]3(OC(C)=O)C[C@@H]2C)CC1	59062690	MGMRQABEGQLUFM-NXMQOMSDSA-N	509.647	3.116	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCC4)ccc32)cc1	82157484	MSIPSZHIBCCSGJ-CLJLJLNGSA-N	522.671	3.135	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccncc2)O3)cc1	95849214	MUKJFPBMZZWRIE-GGJMMHKRSA-N	568.696	3.243	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(C(=O)CN2CCOCC2)CC1	95865705	LGQLDMVKIZMRBR-SANMLTNESA-N	579.673	3.100	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2	95889351	JBTIQANUJJTSSX-QTGUNEKASA-N	515.994	3.012	0	1	KGAF	
COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1	95901645	JDHDHCLBKAEOSQ-VARILPKDSA-N	523.508	3.497	0	1	KGAF	
O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCCN1CCCC1	101394109	LOJHKQZDDWPDJN-UHFFFAOYSA-N	562.667	3.042	0	1	KGAF	
COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1	104480860	OUFRZPNINNETRA-IZLXSDGUSA-N	575.662	3.475	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc(F)ccc4C)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105114246	JYFJNZJPMYVULK-OAQYLSRUSA-N	536.608	3.138	0	1	KGAF	
NC(=O)c1cccc2c(N[C@H](CCN3CCNCC3)c3cccc(NC(=O)c4cc(C5CC5)n[nH]4)c3)ncnc12	114342970	KWGUGEXJHZQQOC-HSZRJFAPSA-N	539.644	3.030	0	1	KGAF	
C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)CCN1C(=O)Cn1cccn1	143566236	XVWKXSFZNTWSCC-QGZVFWFLSA-N	573.649	3.391	0	1	KGAF	
CCOC(=O)O[C@@H](C)N(C(=O)c1c(-c2ccc(C(=O)N(c3ncccc3C)[C@@H]3CCCNC3)cc2)cnn1C)S(C)(=O)=O	219154319	KKQAXPHIUKCBFX-NZQKXSOJSA-N	612.709	3.110	0	1	KGAF	
CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)C1=CN[C@H]4C=CC=C[C@H]14)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5	220554651	VXGJXKQHRSPOES-KNDLJQJRSA-N	541.692	3.331	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)/C(C)=C\C	238752983	ZRIPUCKVADXGIX-XTXZBBNMSA-N	622.664	3.238	0	1	KGAF	
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]3Nc3cc(F)ccc34)c3ccc(F)cc3N[C@H]21	238773495	LMYSVGFJYHSMCH-BJHDJDSNSA-N	700.746	3.328	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O)OCC	299884002	SJBVMCYHXUHDQE-QPXUXIHVSA-N	524.595	3.291	0	1	KGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1	586937463	QRQFWZSCHAUMCO-LBPRGKRZSA-N	542.264	3.482	0	1	KGAF	
O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)OCc1ccccc1	587204471	YTWGDSVLVZWFNX-NDEPHWFRSA-N	585.661	3.414	0	1	KGAF	
Cc1nn(-c2ccc(Br)cc2)c(C)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284357	YATJWDVVFMDHNY-CMGOAQFESA-N	695.519	3.202	0	1	KGAF	
CSC[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288317	HCLJLACWQHAJFI-CTQXOZRDSA-N	650.624	3.173	0	1	KGAF	
Cn1cc(/C=C2/Oc3cc(OCC(=O)O)ccc3[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587298747	NPTRYDGWEWRUJI-IWEASOOSSA-N	765.724	3.180	0	1	KGAF	
CC(C)(C)OC(=O)n1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(O)cccc21	587299127	PTKJQTSFHHDEEG-CMGOAQFESA-N	677.659	3.081	0	1	KGAF	
C[C@@]1(c2ccc(N3CCCCCC3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300306	AEKPCNJGNQSVGT-LMQCMXTLSA-N	633.694	3.192	0	1	KGAF	
CC(C)(C)OC(=O)N1CCc2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2CC1	587301645	JDEFBTDSVMUABG-JCAKZZGTSA-N	705.757	3.147	0	1	KGAF	
COC(=O)[C@@H]1Sc2cc(=O)n(-c3ccc(OC)cc3)nc2[C@]12c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N	963147374	ZEPKFGSVYJNZSG-BHDXBOSCSA-N	614.680	3.430	0	1	KGAF	
COC(=O)C[C@@H]1C(=O)N(Cc2cccc(C(F)(F)F)c2)C=C[C@@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12	963474063	UJUZPYNZWIPLOS-HHJKRLRDSA-N	518.488	3.249	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(CN5CCSCC5)oc4=S)CC3)c(F)cc2c1=O	1857640548	PCUWXDSVONVMML-UHFFFAOYSA-N	560.677	3.021	0	1	KGAF	
O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)NS(=O)(=O)c2ccc(F)c(F)c2)ccc1F	1857753736	MEOBALRRRKJDIE-UHFFFAOYSA-N	506.430	3.302	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](O)[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)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@]1(C)O	2356350076	UMIWHEZVNWCFDU-MVDZQLHBSA-N	620.824	3.420	0	1	KGAF	
CC(C)=CC[C@@H]1C[C@@](C)(C=CC=C(C)C(=O)NC(=N)NCCCCNC(=N)N)[C@@H](C=C(C)C(=O)NC(=N)NCCCCNC(=N)N)C=C1C	2356634670	JNQRDCZAPQMGAQ-ZPQIWUEPSA-N	680.947	3.188	0	1	KGAF	
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]3OC(=O)C[C@@H](C)[C@H]3[C@@]12C	2356638103	RKTWPXXLEHCPIO-SUGMSEQPSA-N	590.754	3.353	0	1	KGAF	
CSCC[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@H](Cc2ccccc2)C(=O)O)CCCCNC1=O	2356683162	JJPVZVOERCOVBN-HPSWDUTRSA-N	902.128	3.312	0	1	KGAF	
CC=C(C)[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)OC(=O)C(C)=CC[C@H](O)[C@@H]1C	2356784189	NOJSWHRVVVMCLD-REHDGOFHSA-N	826.045	3.238	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NC2CCCC2)C3=N1	17544627	GKDZXAJWEBLMMT-JPYDJGNCSA-N	558.635	3.044	0	3	KGAF	
CCOC(=O)[C@@H](c1nnnn1-c1ccccc1NC(=O)OC(C)(C)C)N1CCN(c2ccccc2)CC1	205859413	ZHAVWTCRUOKXAT-JOCHJYFZSA-N	507.595	3.436	0	3	KGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCN1CCOCC1	769416	HWHCYAYVBFFLMX-LADGPHEKSA-N	531.451	3.064	0	1	KGAF	
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(=O)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	26578181	KLFQGGGSRXYUFY-VFFRCKCKSA-N	632.868	3.043	0	1	KGAF	
COc1ccc([C@@H](c2ccccc2)C2CCN(CCCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1	27322857	ORHSPBYMZSXKOO-RUZDIDTESA-N	501.631	3.377	0	1	KGAF	
CCO/C(O)=C1\C(COCCNC(=O)c2cnccn2)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	27655648	DOTULODTFXSKRL-QTANXNOISA-N	514.966	3.368	0	1	KGAF	
COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccnc3ccccc13)N(C)[C@@H]2c1ccnc2ccccc12	28106680	UIHCXYXGFGNYNJ-OSCFFGAZSA-N	538.604	3.344	0	1	KGAF	
C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@@H]3CC[C@]12C	28368561	PIRQUSPXLAPSLM-YYQHLPQRSA-N	515.695	3.037	0	1	KGAF	
CC1(C)CN=C([C@H](Cc2ccc([C@@H]3CC(O)=NS3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1	28977454	MPATWCVMQRCFQR-OALUTQOASA-N	558.604	3.106	0	1	KGAF	
NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCCC1)[C@H](C3)C2	36286336	DGTYTWGBTCSTOI-NAYRJMFOSA-N	519.612	3.332	0	1	KGAF	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)OCCS(C)(=O)=O)ccc12)C(=O)O	43061395	NZFXVEQIRZMPRQ-IBGZPJMESA-N	528.630	3.035	0	1	KGAF	
CC(C)[C@@H](Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O	43197113	ZUNWVBNRQTWJFD-HGMMTPDKSA-N	552.619	3.103	0	1	KGAF	in-vitro
Oc1ccc([C@H]2Oc3c(c(O)cc4c3[C@H]3c5c(O)cc(O)cc5O[C@@](c5ccc(O)cc5)(O4)[C@@H]3O)C[C@@H]2O)cc1	44307272	LQRHGTVFFPMWCG-TXZJYACMSA-N	544.512	3.382	0	1	KGAF	
C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)C)cc3)cc2)nc(N2CCOC[C@H]2C)n1	49780590	FTGGQWUZBZJPHS-WOJBJXKFSA-N	560.659	3.335	0	1	KGAF	
Cc1ccc(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C=N)CC3)CC2)cc1	58660576	UZYJLDSLFCNNEE-CTNGQTDRSA-N	514.047	3.422	0	1	KGAF	in-vitro
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1	82236462	ZFQBWMMNWFJHEB-IZLXSDGUSA-N	528.653	3.463	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC	82236553	FBXZFJUFEXGXQO-LEWJYISDSA-N	525.115	3.253	0	1	KGAF	
C[C@@H]1O[C@@H](CC(=O)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	95610209	QPDQWAKVIALSEL-IKFYFHQNSA-N	841.911	3.454	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95715576	YHBHFYCRYPGHOF-IEGUWTFLSA-N	507.628	3.311	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95836943	LCIZMKASZLKPBD-BCQCSXDESA-N	601.747	3.337	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95837217	WCCXVJAFWRLDGB-WZOHSFFVSA-N	515.676	3.358	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)CC1CC1	95859486	OXMRNLOAPCUKTE-CEYNDMKZSA-N	501.649	3.049	0	1	KGAF	
CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1	95899062	FWFBMTYWKZBKQZ-JLHGSKIFSA-N	501.020	3.274	0	1	KGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	104559048	NYUYPPYQCBDJSL-OXCBMLQPSA-N	517.667	3.002	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)CCOc3ccc(F)cc3)nc(NCCCN3CCOCC3)c2cc1OC	105120825	UOUSGOQCSONWTN-UHFFFAOYSA-N	570.666	3.308	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(CC#CCN4CCN(c5cccc(C(F)(F)F)c5)CC4)c3)nc2n(CCC)c1=O	115146176	SNEQMPUULBLPIM-UHFFFAOYSA-N	582.631	3.414	0	1	KGAF	
CCOC(=O)C1=C(CN2CCNC(=O)C2)NC(c2c(F)cc(F)cc2F)=N[C@@H]1c1ccc(F)cc1Cl	138174492	ZZNPBCNMWWKESO-JOCHJYFZSA-N	524.902	3.237	0	1	KGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H](CNC(=O)C(F)(F)F)CC2)C1	149209282	PZAJTNBPLDMBFE-AKAXFMLLSA-N	532.489	3.098	0	1	KGAF	
C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O	150520431	VVIUBMPZFXQANJ-HQGAIJQZSA-N	892.026	3.107	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)C(C)(C)C)C(C)=C1C2(C)C	169317390	CZJKJINAINLBQJ-NMHHZBEOSA-N	833.928	3.409	0	1	KGAF	
COc1ccc(C2=NO[C@@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc1O	169323582	DAOYSRYGYCAFLA-GOSISDBHSA-N	548.556	3.224	0	1	KGAF	
COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C	169718395	MLGIRVRCUGJSDP-ADNUVYJTSA-N	767.965	3.401	0	1	KGAF	
COc1ccc(C(S[C@@H]2[C@@H](O)[C@@H](CO)O[C@@H]2n2ccc(N)nc2=O)(c2ccccc2)c2ccc(OC)cc2)cc1	195419990	GZRPHSVPZRZRDD-NXBJLNSTSA-N	561.660	3.187	0	1	KGAF	
CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	195486223	NYKHOKYMCTYWAW-UWTOQXADSA-N	522.690	3.183	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1OC(C)=O	253783530	YWTUZIXCNQDLDQ-LODRMGMJSA-N	967.156	3.126	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@@]5(CO3)[C@H](CC[C@@H]3[C@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]35C)[C@H]24)O[C@H](C)[C@@H](O)[C@@H]1OC(C)=O	257482461	MHCWKKSYGWYURT-DOBXHEDJSA-N	981.183	3.164	0	1	KGAF	endogenous,in-man
Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc3ccccc3)O2)c(=O)nc1O	299804716	VLLLITYCMXJBJW-NEPBNZKESA-N	521.507	3.482	0	1	KGAF	
C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C[C@@H](C)O1	586969221	IJHDDPNPHZTRNY-WOJBJXKFSA-N	561.712	3.162	0	1	KGAF	
O=C(O)c1ccc(-c2ccccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1F	587292602	ZAHAVWRJBOQYPE-YRLAVLCWSA-N	660.603	3.142	0	1	KGAF	
C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293806	CGNJRVSCMHQYBK-NIXBMOQSSA-N	711.720	3.192	0	1	KGAF	
Cc1ccccc1NC(=O)COc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587295976	OXVLBMFRFFVFQT-DZZZIPSPSA-N	699.709	3.137	0	1	KGAF	
O=C(O)CC[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607784	NYJCVJMDDRLTSJ-SQHAQQRYSA-N	539.562	3.135	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3cccs3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC	587616277	ZRFWQAWUCZHFFH-AVRWGWEMSA-N	521.507	3.176	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1cc(O)cc2ccccc12	961946109	ASESFHXKJYZBHI-AWCRTANDSA-N	523.589	3.326	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12C=CC(=C(c1ccc(O)c(C(=O)O)c1)c1ccc(O)c(C(=O)O)c1)C=C2C(=O)O	962039824	BFHHONFUQONYLN-RVFKKRNHSA-N	773.751	3.464	0	1	KGAF	
COc1cccc(O[C@H](C)[C@@]2(C)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1	962045483	PNDOVRUNIVPMAE-IVDCJHLKSA-N	545.636	3.070	0	1	KGAF	
CCO[P@]1(=O)NC(C2=C(O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(NS(N)(=O)=O)cc21	1772610686	QNJWSPUPSGCNMC-WHGDAVGDSA-N	541.611	3.295	0	1	KGAF	
CS(=O)(=O)NC(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)cn1	1772617061	QPMBOIURUKJSKK-MDZDMXLPSA-N	555.620	3.036	0	1	KGAF	
O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2nc(N3CCOCC3)ncc2Br)CC1	1772628825	CDRNAUYQMWZXOE-UHFFFAOYSA-N	544.475	3.254	0	1	KGAF	
COC(=O)NCc1ccc(Cl)cc1CNC(=O)CC1=C(C)CCN(NCc2cccc(C(=O)OC)c2)C1=O	1857618737	HAERTXCGPNRZOT-UHFFFAOYSA-N	543.020	3.243	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c([C@H](CCO)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(=N)[nH]c1	2356297756	XZZHKPNOMMHTQP-YBGRKZRRSA-N	630.698	3.325	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O	2356441166	IHCHSKWJBBWPMX-FOSKGVMASA-N	686.847	3.157	0	1	KGAF	
CC(C)=CC=CC(C)=C[C@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@@H]4OC[C@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	2356453476	ZRFQWRYKFYQOTM-QNSJZNLLSA-N	748.951	3.306	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C[C@@]34O[C@@]5(C)O[C@]67[C@@H]8[C@](C(=O)C(C)C)(C(=O)O[C@@H]6[C@]3(O)[C@@H]2O)c2occc2[C@H](OC(=O)C(C)C)[C@]8(C)CC[C@@]7(O5)[C@]14C	2356606366	MVYRDFZAQWSHBM-PLFIAYQASA-N	698.762	3.020	0	1	KGAF	
CC[C@H](O)[C@H](C)[C@H](O)[C@H](O)C[C@H](C)CCC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@@H](OC(C)=O)C=C[C@H]1C	2356633265	SBGNYXQODXFQJL-SXGYOEMHSA-N	556.737	3.200	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](NC)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC)C=C[C@@H]1CNCCO	2356704953	OEOWYGBRKIQEJV-XAAXUHNESA-N	629.887	3.460	0	1	KGAF	
CC(=O)C[C@@H]1[C@H](OC(C)=O)[C@H](CO[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(OC(C)=O)cc4)coc3c2)[C@H]1OC(C)=O	2356735304	NGBAFYSTKQXCPE-GLNAHGJJSA-N	870.810	3.210	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)[C@@H]4CCOCC45CCCC5)[C@@H](O)[C@H]3O)c2c1O	2356741430	KYRKNGNCCZPHDJ-MRDODXFUSA-N	616.704	3.317	0	1	KGAF	
COC(=O)[C@H](OC(C)=O)[C@@H]1[C@H](C)C(=O)[C@](O)(CC2=CCC[C@]3(C)C2=CC(=O)O[C@@H]3c2ccoc2)C(=O)C1(C)C	2356803540	XFIPFZSYNNCRPH-FMOYKZJDSA-N	542.581	3.187	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@@H]2N[C@H](C)CC[C@@]23[C@H](C2=CCNC(N)=C2)C=C[C@H]3C(=O)O)c1O	2356815564	CTBVGTKFIQWIAE-JLKSMABOSA-N	764.917	3.349	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@@H]2N[C@@H](C)CC[C@H]2CC2=CCNC(N)=C2)c1O	2356831267	JNRRTNXQEHZVNQ-UGOIMRGMSA-N	682.859	3.482	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2	756056	GBZICNBNOOJLES-WUFINQPMSA-N	548.684	3.104	0	1	KGAF	
COc1cc([C@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C	2160710	QPICWSILHSKEHS-SLGOVJDISA-N	546.668	3.327	0	1	KGAF	biogenic
CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3ccccn3)[C@@H]2S(=O)(=O)C1	27090555	OMPRHXLUNDEXBF-NKLXDWDJSA-N	544.585	3.212	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CCCO	27524160	ZMYTWNFXWBZWBX-YVHASNINSA-N	587.758	3.322	0	1	KGAF	
O=C(NCc1ccccc1)[C@@H]1C[C@H]1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H]1C(=O)NCc1ccccc1	29346517	OFKWXCJKTQUOHD-LAFNQVRVSA-N	702.852	3.068	0	1	KGAF	
CCOC(=O)c1ccc(/C=C/C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1	29549823	LBDAYFJGNYYDOE-DUIMJFAGSA-N	567.605	3.281	0	1	KGAF	
N=C(N)NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCCN1	36285377	AIBOPTDBFGOAQA-OMRVPHBLSA-N	584.765	3.459	0	1	KGAF	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1Cl	66104417	CTJIZFFMITUMOP-MTCPJELPSA-N	557.024	3.232	0	1	KGAF	
N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCc1ccccc1)CS(=O)(=O)NCCNc1ccccc1	82064794	BRBVNNBDLOHORL-UIOOFZCWSA-N	500.709	3.433	0	1	KGAF	
CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1	82143774	AEEDRGKZVXRTOQ-ICSRJNTNSA-N	525.650	3.489	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)Nc1ccc(OC)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1	82165149	YWPQCWKGCVAYCB-MJJZVZMBSA-N	693.777	3.141	0	1	KGAF	
COC(=O)C[C@](O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4	85829463	PWVLSBZKROUYKM-IXGYBEARSA-N	529.630	3.466	0	1	KGAF	
Cc1ccc(CCC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)cc1	95542934	VYYATNLXPUPPID-UPIAJAFBSA-N	839.991	3.489	0	1	KGAF	
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](C=C(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]12)C3(C)C	95545720	CSUVDMCOJFTFHZ-JIDDSTRKSA-N	799.867	3.228	0	1	KGAF	
CCNC(=O)[C@H](Cc1ccc(O)c(C(C)(C)C)c1)[C@H](N)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC	95593308	BEDFWUSLYOVSRT-DEKSYSNASA-N	570.750	3.334	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1	95732826	QGQQAQHDJARTFG-FHAGJXEFSA-N	520.692	3.298	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95833128	AIXLPKOKBZXXLV-QJMRKGMQSA-N	509.603	3.116	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95857333	RBLAJUHVOYBQPD-GGJMMHKRSA-N	619.737	3.476	0	1	KGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl	95886453	XQNRAEHEBWFOEQ-JVSAHFFESA-N	505.974	3.327	0	1	KGAF	
COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Br)c3)oc12	100281385	VRPBZDKLTAZZES-VXKWHMMOSA-N	541.398	3.488	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC	104341328	BBCNIXABYBLYOW-AMZDPNTKSA-N	546.709	3.300	0	1	KGAF	
COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5oc(C)nc5C)C4)c3C2)cc1C(F)(F)F	113568510	XKOFIKJLGPOHJX-INIZCTEOSA-N	518.496	3.360	0	1	KGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NS(=O)(=O)CC(=O)N(C)C)no2)cc1C#N	117404360	GCTSOZZWWYIIEF-OAQYLSRUSA-N	509.588	3.057	0	1	KGAF	
O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCCCO)nc56)(CC3)OC4)nc2N1	149149082	GXTVQPOIAIZQBV-UHFFFAOYSA-N	551.619	3.450	0	1	KGAF	
NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NS(=O)(=O)c3ccc(Br)cc3F)cc1-2	195852568	FBQNJPDJIRORQV-UHFFFAOYSA-N	620.482	3.087	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CC[C@H]2C=CC=C[C@H]2C1	253640402	LXQHAGZZTQHHEO-WKAQUBQDSA-N	552.716	3.362	0	1	KGAF	
CC[C@@H](C)C(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)[C@H](C)CC)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](O)[C@@H]2OC(C)=O	255205442	DEDUBLYEZDUUDV-YIZPOKHISA-N	690.783	3.302	0	1	KGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	299878743	JQMVWKISHAPIAI-OYUWMTPXSA-N	535.685	3.459	0	1	KGAF	
O=C(c1cccc(F)c1-c1ncccn1)N1[C@H]2CC[C@H]1[C@@H](N=c1[nH]ccn3c(Br)cnc13)C2	473179276	BNPVELSULLCXLP-JQFCIGGWSA-N	508.355	3.367	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCCO3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587206653	XNNDKOUVDJWNSN-ODQPGOTDSA-N	589.649	3.356	0	1	KGAF	
COCOc1cccc([C@@]2(c3ccccc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587287533	XUPBZAFVIOOAGD-CBECFOCPSA-N	693.101	3.476	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2cc(F)ccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290331	JUTPQAXKLSRNIB-QVOCDDILSA-N	634.584	3.118	0	1	KGAF	
Cc1cc2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)oc2cc1C	587312918	ACTGASUQKXXPQS-JQEKMVKZSA-N	590.581	3.000	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC	587581809	MZCCLJMIVRTHLS-NFQMXDRXSA-N	515.478	3.114	0	1	KGAF	
COC(=O)CCC[C@@]1(c2cccs2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961948353	GRMSZDWQCREUFQ-QRQMUESOSA-N	563.676	3.027	0	1	KGAF	
CN(C)CCN1C(=O)[C@]2(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2cc(Br)ccc21	962690487	AWDPFQUVURWTNZ-DYESRHJHSA-N	530.316	3.358	0	1	KGAF	
Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)c2ccccc2N(Cc2ccccc2)C(=O)[C@H]1c1cc(O)n[nH]1	963548477	FXCUUPMLKLEBIC-LHKSUUPMSA-N	510.550	3.302	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CCC[C@H]2CO)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772574800	XNWKOGBHGDJJHH-HNNXBMFYSA-N	545.934	3.083	0	1	KGAF	
Cc1nc2c(-c3cnc[nH]3)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1CN1CC(O)C1	1772646852	MAEHEIXUINDDHE-UHFFFAOYSA-N	528.539	3.203	0	1	KGAF	
C[C@@H](OCc1ccccc1)C(=O)O[C@H](C)[C@H](NC(=O)c1ccccn1)C(=O)NCCCC(=O)OCc1ccccc1	1857643074	DUWHOBNURKGARO-MRJKTFCFSA-N	561.635	3.357	0	1	KGAF	
CCOC(=O)CN(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)S(=O)(=O)c1cc(N2CCOCC2)cnc1OC	1857750358	HIPAUGRGWMYAIH-UHFFFAOYSA-N	670.808	3.412	0	1	KGAF	
CCCCCC[C@H](C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@H](O)[C@H]1O	2356308446	UGFMDSJEDKLBMV-VMXOHDQRSA-N	599.677	3.393	0	1	KGAF	
C[C@]1(CO)C[C@@H]2CCC[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)C[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]2(C)[C@@]13C	2356364224	QOMZOXYZNFNKAM-GYIXGNPESA-N	676.888	3.249	0	1	KGAF	
CC[C@H](C)CC(=O)O[C@@H]1[C@@H](O)O[C@H](COC(C)=O)[C@H](OC(=O)C[C@@H](C)CC)[C@H]1OC(=O)C[C@@H](C)CC	2356519409	ADEGLCXNAWGCKW-UPQBQDGPSA-N	516.628	3.311	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3CC[C@]4(C(=O)O)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H]2O)O[C@H](CO)[C@H]1O	2356561121	QEJKOXWSWHIIHL-DQRNDPIDSA-N	752.939	3.312	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCCN(C)C)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2	2356611797	KTISMPRPMWTYRV-LXFBAYGMSA-N	568.715	3.367	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)NC1=O	2356641208	INHIVBOKYRGIRE-YUDMECHNSA-N	593.854	3.339	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(O)cc(C=Cc3ccc4c(c3)[C@@H](c3cc(O)cc(O)c3)[C@H](c3ccc(O)cc3)O4)c2)[C@@H](O)[C@H](O)[C@H]1O	2356662179	FICNVOULKMUCLH-ABMGBYRKSA-N	616.619	3.124	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@@H]2N[C@H](C)CC[C@]23[C@H](C(=O)O)C=C[C@@H]3C2=CCNC(N)=C2)c1O	2356815562	CTBVGTKFIQWIAE-FLVUMUGESA-N	764.917	3.349	0	1	KGAF	
CO[C@H](C[C@H](c1[nH]c2ccccc2c1C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC1=O)c1c(O)ccc(C(C)=O)c1O)C(=O)O	2356819221	FAIBYFNCYHDHNL-YEEIMHOPSA-N	599.640	3.172	0	1	KGAF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)c3c(O)c(OS(=O)(=O)O)c(CO)c(OS(=O)(=O)O)c3C[C@@H]12	2356849350	PVJNWKRQMGOOTK-TUSFPTNYSA-N	520.622	3.304	0	1	KGAF	
C[C@@H](CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356870843	XVGGCTBKQGRTJH-JKQQORTNSA-N	549.753	3.411	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)N2	756118	RWEKTCCVZRDRFX-IADCTJSHSA-N	540.664	3.427	0	1	KGAF	
C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	3933954	NBRNGXYAVBPAOJ-WXWUVUBHSA-N	670.763	3.452	0	1	KGAF	
CC(=O)Oc1ccc(/C=C/C(=O)OCCOC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O	5922569	QETYVBBQYZJOIU-MKICQXMISA-N	554.504	3.201	0	1	KGAF	
Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@H](Cc2ccccc2)C(=O)c2nc3ccccc3o2)c1=O	13532641	CHZRLYSIGRMVGJ-JOCHJYFZSA-N	511.513	3.383	0	1	KGAF	
COc1ccc(CNC(=O)[C@H](c2ccc(F)cc2)N2CCN(C[C@@H](O)COc3ccc(OC)cc3)CC2)cc1	26167167	WRQKIBZLCJGIMW-IRPSRAIASA-N	537.632	3.258	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1C(=O)O	27641210	DXOXCVOYUDIQCK-OZXSUGGESA-N	541.608	3.025	0	1	KGAF	
COC(=O)[C@H](CCSC)NC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1	73258828	BAAZDHYFOMCJRE-FQEVSTJZSA-N	578.116	3.119	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)CSC(=S)c3ccccc3)nc(NC[C@H](C)O)c2cc1OC	82118742	UXGVBTHBONLTFX-INIZCTEOSA-N	529.688	3.467	0	1	KGAF	
COC(=O)C1=C(OC(=O)/C(=C/c2c(F)cccc2F)c2ccccc2)[C@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC	82185063	QZLTYRJCLFSBKK-SAPHFCLRSA-N	642.604	3.244	0	1	KGAF	
CNCN[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@H](CC(Cc4ccncc4)=C(CCCO)[C@H]3C(=O)O2)CC2CCC(CC2)C12CCCC2)C(=O)N[C@@H](O)C(=O)O)C(=O)O	85507504	LOIBHCMVSZSFLB-SFLDAPINSA-N	826.026	3.016	0	1	KGAF	biogenic,in-vitro
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc2ncsc2c1	95556066	HVLPUMTUWCOXAB-KSNOWIBYSA-N	603.767	3.057	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCCN3CCCCC3)CC[C@@H]21	95569785	IAFVJPYOGKOLFQ-ODGPQVTHSA-N	540.686	3.373	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H]1C	95686856	FGZVYTDOFXFLTK-NXMSCROESA-N	530.597	3.449	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)C(=O)c1ccncc1	95823340	ODNWKNHKBXENDA-CMSZEEODSA-N	656.806	3.184	0	1	KGAF	
COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1	95901649	JDHDHCLBKAEOSQ-GBPFJNKXSA-N	523.508	3.497	0	1	KGAF	
CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2	101679477	WIKACCNWRBUOFC-YFEGJQMPSA-N	579.157	3.067	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc2ccccc2c1	103238501	BPNJFVXCWDQPKE-UZEXBNKTSA-N	597.508	3.107	0	1	KGAF	
COC(=O)COC(=O)[C@@H]1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H]([C@@H](O)C(=O)OC)C1(C)C	103292056	VOBOCFHHUZDQJC-KGMWFFOSSA-N	586.634	3.098	0	1	KGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	104610191	GFXHDTIZTWTOED-YMMYTUBXSA-N	570.683	3.444	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]32[C@]2(C)[C@H](O)C[C@H]3C(C)(C)OC(=O)C=C[C@]3(C)[C@@H]12	148020881	XZMXAKZLHDEKJD-SFVCMNKQSA-N	514.571	3.258	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CNS(=O)(=O)c2cccc(Cl)c2F)c2ccccc21	148205656	YHMXZGVTFBTTEW-OLZOCXBDSA-N	511.938	3.283	0	1	KGAF	
COC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N	207197987	FOLQUIHQXSLLJC-GZOOOWMASA-N	514.508	3.321	0	1	KGAF	
O=C1C=C2C([C@@H]3CC4=C([C@@H]5CC6=CC(=O)O[C@]67C[C@H]5N5CCCC[C@@H]57)C(=O)O[C@@]45C[C@@H]3N3CCC[C@@H]35)=C[C@@H]3C[C@@]2(O1)[C@H]1CCCN31	255219022	HYWYNBKAWUIHFN-NOLXPYPPSA-N	623.750	3.103	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@@H]43)C5=O)C2)[C@H]1O	255269379	SWTJRDUVJNXNMX-FDZAREAZSA-N	532.674	3.318	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C=C5[C@@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@H](C)CCC=C(C)C)[C@H](O)[C@H]1O	255270583	TZFLXDBCBUACKU-DQELODRPSA-N	795.020	3.135	0	1	KGAF	
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@@]231	257489652	NAIODHJWOHMDJX-BGMQDINHSA-N	507.627	3.061	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c1	299881767	OPIRYKOVRALZTJ-LGPLSSKUSA-N	504.583	3.354	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586935263	HBDIHXJWZHNQFC-QHCPKHFHSA-N	614.798	3.095	0	1	KGAF	
O=Cc1cc2ccccc2c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1Cl	587285532	MIADUIXSZGCGPK-JJJZFVMHSA-N	635.021	3.256	0	1	KGAF	
COC(=O)c1ccccc1Sc1c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C(F)(F)F)nn1C	587290015	SFGUZGKYXAVLMD-RRNNODHVSA-N	760.696	3.327	0	1	KGAF	
COc1ccccc1-c1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587307516	MYZCVOAJVCKPBQ-NVGCTPTOSA-N	642.657	3.487	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc4c(c2)Cc2ccccc2-4)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587311374	CUWBUOUTUOAUFZ-ZRNVJYDMSA-N	610.615	3.208	0	1	KGAF	
CCC[C@@]1(c2cc(C)sc2C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314529	LMVRFFZOPNLGNJ-YQEJNGIQSA-N	598.670	3.270	0	1	KGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587613250	NJRMPSVQEQPDCI-GTCCEBARSA-N	521.956	3.140	0	1	KGAF	
CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)C2)c(C)n1	587661638	QBSDDLUQTMHPEM-LJQANCHMSA-N	523.590	3.469	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]23)N1	587821517	ISNNJFPBKBILJI-FRFNYBLVSA-N	590.530	3.291	0	1	KGAF	
CCN(CC)CCNS(=O)(=O)c1ccc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1	587869571	KQWRINQMRQLCRN-UHFFFAOYSA-N	525.553	3.281	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1cnc(N2CCN(c3ccccc3)CC2)s1	961792183	XRJCTCOLRUEAHE-QMOZSOIISA-N	624.767	3.251	0	1	KGAF	
CN1CCN(C[C@H](O)COc2ccc(C34CC5CC(C3)CC(c3ccc(OC[C@@H](O)CN6CCN(C)CC6)cc3)(C5)C4)cc2)CC1	1857579647	DLFZOYCAEPDGJS-NFZLJZGOSA-N	632.890	3.450	0	1	KGAF	
Cc1cc(=N)[nH]c2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCC=CCCO2	1857627662	QLDMRELKHSVKDE-UHFFFAOYSA-N	513.602	3.330	0	1	KGAF	
N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F	1911570902	UKRLYOTZOLDCAS-KCLUMXDGSA-N	520.524	3.386	0	1	KGAF	
O=C1CC[C@@H](N2C(=O)c3cccc(OCc4ccc(CN5CCN(c6ccc(F)cc6F)CC5)cc4)c3C2=O)C(=O)N1	1911584242	WFFXSERDNVLVGO-RUZDIDTESA-N	574.584	3.267	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)CC[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@@H]5COC[C@@H]6C[C@@]78CCC[C@@H]7NN[C@@]4(C8)[C@@H]65)[C@H](O)[C@@H]3O)c2c1O	2356351853	GYDZDJISCGLFEZ-IUZMMVOTSA-N	786.875	3.283	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)CC[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCO)COC[C@@H]6C[C@@]78CCC[C@@H]7NN[C@@]4(C8)[C@@H]65)[C@H](O)[C@@H]3O)c2c1O	2356355224	COQPOAXHIWTZEH-KVSWWMLKSA-N	830.928	3.035	0	1	KGAF	
CO[C@H](c1ccccc1)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@H](C)CO)N(C)C(=O)[C@H]([C@H](O)c2c[nH]c3ccccc23)NC(=O)[C@H]([C@H](C)C=C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC1=O	2356478900	XGABDNSUMSTTJN-WVCHITGWSA-N	959.199	3.023	0	1	KGAF	
CC(=CCOc1c2ccoc2cc2oc(=O)ccc12)CC[C@@H](OC(=O)C[C@](O)(CC(=O)O)C(=O)O)C(C)(C)O	2356495494	UFMFBNYHOZFUFD-NFQMXDRXSA-N	546.525	3.008	0	1	KGAF	
CC(=O)O[C@@H]1C=C2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]1(O)COC(=O)c1ccccc1O	2356603652	IUCHWPNAQOIPNG-QJXSUUFHSA-N	560.596	3.187	0	1	KGAF	
COC(=O)[C@]1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(COC(C)=O)CC[C@@]3(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]21C	2356657356	BZXBDGTYMURYHW-DYQSTIAASA-N	720.897	3.188	0	1	KGAF	
CCCCC[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)[C@@H](C)CC	2356703975	CRIAYTZRPXXKCY-FAKQJKMOSA-N	534.606	3.090	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@]2(CC(=O)O)CC2=C[C](N)NC=C2)c1O	2356820246	YWKOJTOTNXMOOJ-NXUJUKSDSA-N	783.940	3.097	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O	2356822545	FWRMXZJICBUHLB-KPZULTRKSA-N	678.960	3.185	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H](CC3(c4ccccc4)CCCCC3)[C@@H]2C(=O)O)ccc1O	2356855278	RBPGIJISVARBNJ-OVGKATEBSA-N	799.874	3.291	0	1	KGAF	
O=C1N[C@H](Cc2c[nH]c3c([C@]45C[C@@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@@H]4Nc4ccccc45)cccc23)C(=O)N[C@@H]1Cc1ccccc1	257381683	AWMBNXCUMNOLQI-KZMZHZSESA-N	664.766	3.316	0	3	KGAF	
COc1cc(CSC[C@@H](NC(C)=O)C(=O)O)cc2c1-c1c(O)c3c(c(O)c1C2)[C@H](OC)CCC3=O	13430848	XSTMCEQPHBSFEK-NVXWUHKLSA-N	501.557	3.164	0	1	KGAF	biogenic
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1cccc(OC)c1	13759540	VTIAIZFLWATOKO-ZEQRLZLVSA-N	511.619	3.159	0	1	KGAF	
O=C(CN1CCC(NS(=O)(=O)c2ccccc2)CC1)N[C@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1	27101895	AIUQNVGODUWATC-NSOVKSMOSA-N	536.673	3.421	0	1	KGAF	
CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H]3Cc4ccccc4CN3)CC2)c2ccccc21	27998613	AYRYPORYMTYECQ-WUFINQPMSA-N	607.176	3.422	0	1	KGAF	
CCCN(CCCNS(=O)(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)C(=N)N	28128672	BYASVLICYMSNGO-UHFFFAOYSA-N	530.526	3.403	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3O	28714484	FOZBWZULAJBTRQ-PVVWQKAKSA-N	542.581	3.052	0	1	KGAF	
CC(C)[C@H](NC(=O)Oc1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	29554381	OCHFAWGHABHHRI-SQNIBIBYSA-N	503.493	3.202	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1Br	49803991	HZMWOBKENUFMCQ-FKVRQWPGSA-N	623.191	3.178	0	1	KGAF	
O=C(NN1CN(Cc2ccccc2)[C@H](Cc2ccccc2)C1=O)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1	64553757	BSCWJOKHCNEEAL-AOYPEHQESA-N	500.574	3.119	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@@H]5CNC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1	72171035	MKBOZPCSMMMMSU-XSBVVTFOSA-N	576.602	3.119	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82165488	FFAJRYKYXUGREL-ILBGXUMGSA-N	530.735	3.217	0	1	KGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3ccc(Br)cc3)cs2)CC1	82194370	OTLBHRQZBRJULB-MJGOQNOKSA-N	523.453	3.249	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C	82236431	RLVKIMFJWVLHBI-BTZRARBUSA-N	526.703	3.217	0	1	KGAF	
C[C@H](N)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1	95555847	IMWAZVDDZRAYTN-LBPRGKRZSA-N	548.467	3.027	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95819283	CAYVERVTSCJBAC-RZDWVWPCSA-N	691.873	3.337	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95832839	VJLRAPUULLUHLH-KERYWQKISA-N	633.764	3.405	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCCN(C)C)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95849257	PMLHJQWQXDUQJQ-IZVMNLJQSA-N	569.703	3.360	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@H]3[C@@H](CO)O2)cc1	95900311	WDVMFXWGGYMVKP-WWUYVNTOSA-N	509.603	3.460	0	1	KGAF	
O=c1cc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)c2ccccc2o1	96933863	QAXRFKYYZCGJHU-UHFFFAOYSA-N	502.552	3.474	0	1	KGAF	
Cc1c([124I])c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12	100094429	BXHIXGPLFQBFFY-RQUWHVIDSA-N	528.404	3.368	0	1	KGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@H](O)C(F)(F)F)CC2)C1	149158453	UGPDICGCZGEZCD-HGQUKEQDSA-N	505.463	3.343	0	1	KGAF	
Cc1c([C@@H](O)CN2CCC[C@]3(CCCN3C[C@H](O)c3ccc4c(c3C)COC4=O)C2)ccc2c1COC2=O	205493791	IHDNYTROMHFOHM-VWYPKUQYSA-N	520.626	3.342	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)cccc12	586934223	CWKKLCLVDORXRI-CQSZACIVSA-N	584.028	3.479	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(F)c(F)c(F)c4[nH]3)cccc12	586935244	KSDBRAZQOYWLQQ-MRXNPFEDSA-N	533.580	3.482	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](C)Sc4nc(N)cc(O)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586960334	BAWTWHMIHBOBSF-CQSZACIVSA-N	552.642	3.093	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Cl)c(Cl)nc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128682	QAIAWDXBAFFODB-MNUOIFNESA-N	907.691	3.407	0	1	KGAF	
Cc1cc([C@@]2(C3CC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1Br	587282269	LAMGTWLCUUHEQL-JQEKMVKZSA-N	655.494	3.272	0	1	KGAF	
C[C@]1(CCc2ccc(C(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288935	MOBFSSXKMZHQQO-CVIZDBQZSA-N	632.584	3.306	0	1	KGAF	
CC(C)(C)OC(=O)Nc1c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccnc1Cl	587291743	RNHYTSJRMAUHMB-BOWHVVBNSA-N	673.071	3.033	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1)C(=O)O	587294113	DJSUNXWKLMULQX-LIIDPBLBSA-N	785.799	3.360	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1ccccc1	587308186	QQSUQAATTCXFDN-NVGCTPTOSA-N	658.656	3.225	0	1	KGAF	
C[C@@]1(c2scc(Br)c2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314944	NENMSORXIBOMLL-ARFYZBIKSA-N	700.354	3.398	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@H](C)CC)NCc2csc(n2)[C@H](c2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O	621430952	UOJFULVYIJMJBK-AKZRFGKTSA-N	766.991	3.396	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12c1ccccc1C(=O)c1c2ccc(C)c1N	961950086	LCZNVUHMWIMSRD-AZRGUZCDSA-N	588.664	3.105	0	1	KGAF	
COc1cc2c(cc1OC)[C@@]1(C(c3ccc(O)cc3)=COc3c1ccc(O)c3[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963797671	ZXKOIKUJKKONIQ-JNVWOIGCSA-N	750.757	3.056	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1	1857750716	LCLSEEDYJAUUAP-UHFFFAOYSA-N	559.627	3.340	0	1	KGAF	
CCc1ccccc1C=CC[C@H](C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@H]1O	2356321649	IEBZXOUZMARTNC-XDABLRCFSA-N	702.757	3.187	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)O[C@H](CCCCCCCCCCC(C)C)[C@@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1	2356326562	YHMLVTRWZBFDAT-ZLRJYYBNSA-N	563.736	3.186	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@H]([C@H](C)O)[C@@]12C	2356467761	CQNYSPSUCSXRLG-VQLWQHNXSA-N	515.647	3.274	0	1	KGAF	
CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=C[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C=C[C@H]1C	2356521999	TWLSSYLEUORHPQ-KYOSMDGZSA-N	606.797	3.044	0	1	KGAF	
CC(=O)OC(C)(C)[C@@H]1CC[C@@H]2[C@@H]3O[C@]4([C@H](C)C=C5C=C(C)C(=O)O5)OC(=O)C[C@]4(C)[C@H]3C[C@]2(O)CC1=O	2356539993	IQTICRCDMUVTLN-RTLGYIJSSA-N	516.587	3.136	0	1	KGAF	
C[C@H]1C[C@@H](O[C@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@@H]2O)Cc2cc(O)cc(O)c21	2356544887	HSSDDGQDMDJKGU-DMIVZKCMSA-N	648.661	3.272	0	1	KGAF	
COc1ccc(C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O[C@H]4CC[C@]5(C)C(=CC[C@@H]6[C@@H]5CC[C@]57[C@@H](OC)O[C@]8(C)[C@@H](C=C(C)C)[C@H](O)O[C@H](C[C@@H]65)[C@@H]78)C4)O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1	2356580204	QHQXGHMCSYZYOX-OCOVZZCFSA-N	901.056	3.127	0	1	KGAF	
CC1=C[C@@H]2C(=O)O[C@H]3C[C@@H](CC=C(CO)[C@H](O)[C@H](C)C=CC=C4CO[C@H]([C@@H]1O)[C@@]42O)O[C@]1(CC[C@H](C)[C@H](C(C)C)O1)C3	2356649285	HMIDLINCQLCBPY-MGAIVOBUSA-N	588.738	3.114	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]3(C)[C@@]4(O)CC[C@]3(O)[C@@H](C)O)C2)O[C@H](C)[C@@H]1O	2356678774	SMOUAFMAHYJWIP-KPZOUKBFSA-N	632.791	3.102	0	1	KGAF	
COC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@@]3(C)C=C3[C@H](CC[C@]3(O)COC)[C@H](C)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1OC=CC(C)C	2356742323	IZZIZHGPMWXMBD-JKVOJDAZSA-N	594.786	3.497	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@@H]2O)C[C@@H](Cc2ccc3c(c2)=CCN=3)c2cc(O)ccc2-4)ccc1O	2356814650	CJZBPNVDDSBFNR-LWHDFFPESA-N	579.649	3.478	0	1	KGAF	
CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	768247	XVFJTTWLBDAHLW-SANMLTNESA-N	566.724	3.379	0	1	KGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	4417099	IWZLTGAVGFJPHM-DMKHAHDWSA-N	525.646	3.012	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)O1)Oc1cccc(Br)c1	26574191	SYZGVFWEOUDKTI-GPLNFESSSA-N	555.326	3.203	0	1	KGAF	
C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@H](c3ccc(Cl)c(Cl)c3)O2)O[C@H]1n1cnc2c(N)ncnc21	28710202	CUECTOOFUJAKIT-FUDMZJRYSA-N	546.304	3.028	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Nc2ccccc2OC)CC1	40938367	WFLSFJRUKOZSOW-OAQYLSRUSA-N	505.619	3.145	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CC[C@H](O)C4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1	49777438	DPEWOEVHBFUSOR-DEOSSOPVSA-N	712.861	3.049	0	1	KGAF	
O=C(NCc1ccc(Cl)cc1)c1cn2c(CN3CCOCC3)cc3cc(CN4CCOCC4)cc(c1=O)c32	49783776	HKWBLEFAHLBFTQ-UHFFFAOYSA-N	535.044	3.138	0	1	KGAF	
CC(C)CCC(=O)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O	49867434	BIXHYZSUXFAJAG-QTWDEJAXSA-N	546.628	3.402	0	1	KGAF	
COc1ccc(-n2c(C)nc(C(=O)NC[C@H](O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1OC	72106232	GDNVOHWHFZMSOP-DEOSSOPVSA-N	521.662	3.036	0	1	KGAF	
O=C(/C=C/c1ccc(F)cc1)Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1	72176467	FRCDDULVLNXWHY-LTYBFEFVSA-N	561.524	3.283	0	1	KGAF	
CN1CCN(CC(=O)N[C@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1	73199425	CJBMUHMUJCAWQQ-DHFHCZKUSA-N	515.746	3.086	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C	95680517	YFTKZPWGCAXANX-BSRJHKFKSA-N	558.623	3.392	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95701288	CZHSEBKISOBDGL-RRQZXNHTSA-N	552.690	3.482	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1	95709506	ZITXSJDCJMRQIF-PJIJBLCYSA-N	509.376	3.367	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)C2=O	95833139	CVZIUKBPLPTJBW-NXMSCROESA-N	585.683	3.476	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95838462	MJYNLHWFXPCVJP-MPCDZSKCSA-N	570.643	3.014	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95854812	OSRSQIVQCQDSHH-SEXOINJZSA-N	605.710	3.167	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CCOCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	95859963	ZEKILAREJWKWNV-MFEFFIJZSA-N	557.648	3.041	0	1	KGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NCC(F)(F)F)O[C@@H]2CO3)c1	95893184	RKECGHSSKXUWCJ-KAGYGMCKSA-N	535.519	3.397	0	1	KGAF	
NC(=O)c1cccc2c(N[C@H](CCN3CCOCC3)c3cccc(NC(=O)c4cc(C5CC5)n[nH]4)c3)ncnc12	114348670	OIRNDMQZBSCGHC-HSZRJFAPSA-N	540.628	3.457	0	1	KGAF	
CC1(C)c2cc(OC3CCOCC3)c(S(=O)(=O)N3CCOCC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21	114800474	PEKGHJRNUJZEEZ-UHFFFAOYSA-N	535.622	3.489	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169332757	GDWNAJGFHLZQOE-BIVITGCYSA-N	812.018	3.091	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@](O)(Oc2cc(OC(C)=O)c3c(c2[C@@H]2C(=O)c4c(OC(C)=O)cc(OC(C)=O)cc4O[C@H]2c2ccc(OC(C)=O)cc2)O[C@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O	198348469	KEOLTPMOTKTOSR-SOKDPLNMSA-N	972.858	3.189	0	1	KGAF	
COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C\CO)cc4[C@H]3CO)cc2OC)ccc1O	238783991	LCXGTSCVCJANHX-LNMQWUNMSA-N	584.618	3.115	0	1	KGAF	
CO[C@]12O[C@H]3C[C@@]4(C)C(=C[C@H]3O[C@@H](O[C@@H](C)[C@H]1O)[C@@H]2O)CC[C@H]1[C@H]4CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O	254134268	MPNWICWZBYJUOX-SDCQVAHTSA-N	558.668	3.004	0	1	KGAF	
CC(=O)O[C@@H](C)/C(C)=C/C(=O)O[C@H]1[C@@H](C)C[C@H]2O[C@]1(O)[C@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@@H](C)C2=O	255200099	BKJAMMLKHPCMJI-OSZNVUBQSA-N	522.635	3.010	0	1	KGAF	
CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCN(C(=O)CO)CC3)ncc1Cl	299826910	NWGMBYQDXGHADH-UHFFFAOYSA-N	537.067	3.175	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(C(=N)N)cc4[nH]3)c2)cc1	586952079	FPYKZMXUTOTHFR-ZHACJKMWSA-N	575.651	3.145	0	1	KGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(I)cc4[nH]3)c2c1)N1CCOCC1	586961742	SRXKZOQVDKMHHU-UHFFFAOYSA-N	536.351	3.109	0	1	KGAF	
C[C@@]1(CC[C@](F)(Cl)C(F)(F)Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289697	GONSEPXCXWDRSM-GNHHIMOTSA-N	683.854	3.327	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(I)ccc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293744	ONJALSIQPGXJCP-ABPSVTMWSA-N	727.298	3.004	0	1	KGAF	
COC(=O)c1cc(F)cc(-c2cccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587295512	VTRNJWXSRSTSLS-VXUDEVRBSA-N	688.657	3.404	0	1	KGAF	
CC(C)OC(=O)[C@@H](Cc1ccccc1)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](C)(F)[C@@H]1O)Oc1ccccc1	1772573169	VULPDKXVZXLSMG-AGWNBKCDSA-N	605.556	3.292	0	1	KGAF	
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1C(F)(F)F	1857569122	YQTXBRRCIADOFP-HJUABUFYSA-N	515.532	3.169	0	1	KGAF	
Cn1cnc(-c2cnc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c(C(N)=O)c2)c1	1857644844	XJIIVPVOGYFVME-AZUAARDMSA-N	521.471	3.040	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)[C@H](CCO)Oc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@H]2CCO)cc(OC)c1O	2356359829	TUJVLTMEQUFNKW-ZDJYPTPUSA-N	669.816	3.486	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@@H](C)CC[C@@]2(CC(=O)O)Cc2cc[nH]c(=N)c2)c1O	2356433174	ZMONTROSQXDAIK-HGEPKZDFSA-N	725.836	3.288	0	1	KGAF	
COC(=O)C[C@H]1[C@]2(C)[C@H]3CC[C@]4(C)C(=C3[C@H]3C(=O)[C@H](OC(C)=O)[C@]1(C)C[C@@]32O)CC(=O)O[C@@H]4c1ccoc1	2356597678	PYPSEKRVSQOCAG-XXGKRUGNSA-N	526.582	3.451	0	1	KGAF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](OC(C)=O)[C@@H]3O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@@H]4[C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)C1(C)C	2356679385	RVLZXAPHPWBNFL-ZBVXPKCUSA-N	738.956	3.242	0	1	KGAF	
C[C@H](CC=Cc1ccccc1)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@H](O)[C@H]1O)Cc1cc[nH]c1	2356835337	KQZHTPMYDLWGMP-DEQZASDSSA-N	753.805	3.422	0	1	KGAF	
C[C@@H](CCC(=O)N[C@H](CCC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356865410	WKNSSWRPDRZCAQ-WOYYGPHTSA-N	520.711	3.228	0	1	KGAF	
CC(C)[C@@H](O)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356872916	ZBZWURWJOKFAOC-YXRWIVDJSA-N	532.740	3.323	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2	787876	JXPBAIZLXNLEMU-IGKIAQTJSA-N	534.657	3.431	0	1	KGAF	
CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1	3944683	NRYPFPIXIULNBI-OWHBQTKESA-N	659.809	3.034	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCN2CCOCC2)cc1OC	4039299	QTBMLTIGWIFUDF-NOZRDPDXSA-N	561.477	3.073	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	4202192	BTAOIDQEHYUBOW-DMTNHVFBSA-N	522.646	3.472	0	1	KGAF	
COc1cc2ncnc(N3CCN(C(=O)NCC(=O)c4ccc(Br)cc4)CC3)c2cc1OC	13491508	AYUPLIXTYYFUFT-UHFFFAOYSA-N	514.380	3.124	0	1	KGAF	
CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)c2ccccc2)o1	13862574	JFDLACFTMCMKAZ-QFIPXVFZSA-N	514.586	3.225	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)c[nH]3)cn2C)cc1C(=O)NCCN1CCOCC1	26171349	IKRBMWBGZZDEFY-UHFFFAOYSA-N	627.127	3.226	0	1	KGAF	
Cc1ccc(CCCN2CC(=O)N(CC(=O)N[C@@H](C[C@@H]3CCCN(C(=N)N)C3)C(=O)c3nccs3)[C@H](Cc3ccccc3)C2=O)cc1	26501067	UKRYFUADBJXOAG-YTCPBCGMSA-N	657.841	3.029	0	1	KGAF	
CCCCNCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28022798	KLZAXYQZEJDROW-ZEQRLZLVSA-N	534.613	3.123	0	1	KGAF	
CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cc3cc[nH]c3nc2=O)[C@H](O)[C@@H]1O	28957893	HANRVBUMUWPYAA-SOAMZJECSA-N	635.698	3.114	0	1	KGAF	
COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)nc(N2CCC(C(=O)O)CC2)n1	29341661	SNCPOCLDTDPPGS-SFHVURJKSA-N	590.424	3.243	0	1	KGAF	
CO[C@]1(C)c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C	40866465	CJTOTGKHOAAHOA-PTPHJPJZSA-N	506.592	3.296	0	1	KGAF	biogenic,in-vitro
CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(OCc2c[nH]cn2)c1)C(=O)O	72117125	NXMSKQZWUOZGFA-JBUDQFAYSA-N	507.591	3.116	0	1	KGAF	
CNC[C@H](NC)C(=O)O[C@H](C[C@@H](CCC1([C@H](C)O)CCCC1)OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CCNCC1	85596776	QGVNVEWMEMXLHQ-VCHQRZIOSA-N	591.790	3.076	0	1	KGAF	biogenic,in-vitro
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccs1	95541944	GRQGOTDUULJPEJ-QDSYXHHISA-N	804.020	3.283	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95848182	QLQVUMCVDZIASW-UETOGOEVSA-N	631.773	3.345	0	1	KGAF	
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95853881	UGHRLCJQQBYBPV-LMMUWCHVSA-N	512.651	3.349	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95861409	BUDNDDODQLXQHW-ANSQWYIGSA-N	599.710	3.405	0	1	KGAF	
O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3[C@@H]4CC[C@@H]3COC4)nc(N3[C@@H]4CC[C@@H]3COC4)n2)cc1	101335847	COKADSMBFNSRTG-ZGFBMJKBSA-N	543.628	3.410	0	1	KGAF	
CCOC(=O)c1s/c(=N\CC/N=c2/sc(C(=O)OCC)c(N)n2-c2ccccc2)n(-c2ccccc2)c1N	103198341	HGMNQASBZXAGHC-ZUSIYWPSSA-N	552.682	3.410	0	1	KGAF	
C[C@@H]1[C@H](N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CN1C(=O)c1cc(F)ccc1S(C)(=O)=O	103251100	ATSWOOACPVCOCE-BFUOFWGJSA-N	534.553	3.314	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626663	XEKYTFMXMBHZSM-NSOVKSMOSA-N	575.662	3.287	0	1	KGAF	
CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)n1	113897681	QFPXHOSHKYXCBU-VXKWHMMOSA-N	516.645	3.068	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O	150558859	VIOFZIYLAQKCTJ-SKGSPYGFSA-N	927.109	3.378	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)[C@H](N)CCC(=O)O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169345645	XQXFPLQYXAMGQK-YCENYMOTSA-N	983.033	3.479	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NC2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	169371160	AMZUOOFZJVSMIS-IJKRPGLGSA-N	803.088	3.117	0	1	KGAF	
CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5C[C@H](O)[C@@H](OC)C5)cc4)c3)c(OC)cc21	169711500	SKCGYCGRFLIYGK-OZXSUGGESA-N	545.596	3.469	0	1	KGAF	
CCOc1cn(C[C@H]2O[C@@H](n3cc(Cc4ccc(C5CC5)cc4)c4c(Cl)cccc43)[C@H](O)[C@@H](O)[C@@H]2O)nn1	219448683	DJJUHVRVPQRWGI-FSKOWZIRSA-N	539.032	3.433	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H]2OC(C)=O)[C@@H](OC(=O)c2ccoc2)[C@H](OC(=O)c2ccccc2)[C@]3(COC(=O)C(C)C)[C@H]1OC(C)=O	238763625	SMPQVRAZXSOPQP-WNDVZCCHSA-N	728.744	3.343	0	1	KGAF	
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	255228624	LTVCFOSNIVVOBK-HIJYKYCMSA-N	618.808	3.042	0	1	KGAF	
CO[C@@H]1C[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(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)c5ccc(O)cc5)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@@H](C)[C@@H]1O	255246981	NMHNNGLQZHGFFA-FRCLPOJLSA-N	919.071	3.352	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299874661	BTAOIDQEHYUBOW-LGPLSSKUSA-N	522.646	3.472	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)CO	299886040	WMAVLUSBTYUOER-NZJKTDFXSA-N	541.645	3.470	0	1	KGAF	
CC(C)(C)OC(=O)NC[C@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282729	QXPYSYYKVDEIQZ-LUIKQHOBSA-N	730.561	3.079	0	1	KGAF	
CNc1ccc(Br)c2c1[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1C2=O	587286077	LHNNCIHHWXBYSJ-NXYNUHLWSA-N	732.536	3.188	0	1	KGAF	
CCCOc1ccc(Cl)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287160	VWGUGRNNRYLWJY-QYTFUOJBSA-N	615.031	3.079	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Cl)cc(C(F)(F)F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288361	HVDIYRNSBSNJNA-RNPBDUJBSA-N	624.948	3.309	0	1	KGAF	
CC[C@@]1(c2ccc(F)cc2C(F)(F)F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289172	CTYGVIFRYHFRAK-CTQXOZRDSA-N	636.547	3.359	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc4cccc(C(F)(F)F)c4n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289620	PSGOGOHWKQXZNQ-PDOHALIKSA-N	641.551	3.204	0	1	KGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	587610472	XTNFZHRCNKXWMW-BKMJKUGQSA-N	506.536	3.376	0	1	KGAF	
COc1cccc([C@@]2(c3cc(F)c(F)c(F)c3)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)n1	961788086	PXGVJQMOEJIPHQ-ZTMGNVKNSA-N	618.612	3.491	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12C(=O)c1cc(O)ccc1O[C@H]2c1ccccc1O	961947186	FAWOYBDWCJDYBX-XBDLWZCLSA-N	621.646	3.001	0	1	KGAF	
Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n(C)c2c1	1857596403	YEMNJSLRIUOMJO-HXUWFJFHSA-N	507.008	3.329	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CO[C@@H]4OCC[C@H]2[C@H]34)cc1	1857641798	LSIQXKFKAGUGRH-YOALYOKWSA-N	602.750	3.438	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C[C@H]4CCC[C@@]35CC[C@H]3[C@](C)(C[C@@H](O)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@]3(C)CO)[C@H]45)[C@@H]2C1	2356365713	QUCDCJHHXUGGSI-RJHJRQMSSA-N	662.861	3.003	0	1	KGAF	
CNC(=N)N1C=C[C@]2(CNCCO)CC[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1	2356372260	AQGGNUBJHABHJH-PLACQGODSA-N	606.808	3.424	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@@H]2O)[C@H](CCn2ccnc2)Cc2cc(O)ccc2-4)ccc1O	2356587130	ZHZHKHKMAXYRPG-JOZUDPJUSA-N	574.630	3.469	0	1	KGAF	
CO[C@H](C(=O)N[C@@H]1CC[C@H](OC(=O)CCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@@H](O)C=CC(C)C	2356702603	MAFXVULEXBWULF-ZMZKQTJJSA-N	584.795	3.160	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](CO)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1	17307033	ITIQUWFXCSQJDT-RPWUZVMVSA-N	583.690	3.181	0	3	KGAF	
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1	61949174	LYXLXZBDZNJCIP-XZWCOCNFSA-N	500.382	3.240	0	3	KGAF	
CC(C)[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	13762550	NHKRTKXHFNNNPO-BZSNNMDCSA-N	502.509	3.235	0	1	KGAF	
CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1	15942158	ROOOFEGTVDXADL-PKTIBDIASA-N	522.690	3.265	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1	26157984	CLDDZHIEZFRINB-IARZGTGTSA-N	663.772	3.140	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(Cl)ccc(OCCN2CCOCC2)c1Cl	27312481	KIPZKVGGGOHGGE-ATIYNZHBSA-N	709.624	3.392	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCCCCO	27524506	ZRYOCERIMLPMPB-MUJSDITESA-N	586.815	3.017	0	1	KGAF	
Cc1nn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)cc1Br	29040957	PHKTZLASXCDJCI-UHFFFAOYSA-N	512.412	3.443	0	1	KGAF	
O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@@]1(C2)NC(c2ccccc2)=NC1=O	42876386	QMSWPVCQRDSDCZ-WJOKGBTCSA-N	528.572	3.240	0	1	KGAF	
CC1=C(C(=O)OCCOc2ccc(Cl)c(Cl)c2)[C@H](C)C(C(=O)OC(CN2CCOCC2)CN2CCOCC2)=C(C)N1	42892648	WZWJKBCMEZITJW-IBGZPJMESA-N	612.551	3.279	0	1	KGAF	in-vivo
COc1ccc(C2=NN(CCCCNC[C@H](O)c3ccc(O)c(NC=O)c3)C(=O)[C@H]3CCCC[C@@H]23)cc1OC	73258791	CYDUYTLCMWZTJY-SLSDLSHTSA-N	538.645	3.434	0	1	KGAF	
CCCS(=O)(=O)[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@](NC(C)=O)([C@H](C)CC)C2=O)C1	82139918	KKMCDUNMVHVGEW-MLKLTFHDSA-N	704.881	3.063	0	1	KGAF	
CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)ccc1OC	82212330	WFPPPYMLZWMJCV-VWNXMTODSA-N	510.635	3.423	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC	82236659	AVKHLPOAWKOADK-IFMALSPDSA-N	525.115	3.109	0	1	KGAF	
C[C@H](NC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)(O)O2)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O	95583839	BDRNGYCAYCHQNC-FYSMJZIKSA-N	565.519	3.136	0	1	KGAF	
COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1	95598919	JDHDHCLBKAEOSQ-RAKJYXHLSA-N	523.508	3.497	0	1	KGAF	
COC(=O)n1cc(C[C@@H](NC(=O)C[C@H]2NC(=O)[C@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	95615341	ALNKYQMLZWZRGR-MKZYJSBHSA-N	746.865	3.327	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C	95687873	IQTMUVYLQOIYPF-WZOHSFFVSA-N	525.650	3.225	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C	95687877	IQTMUVYLQOIYPF-UMEGOILYSA-N	525.650	3.225	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95754671	RHIGXZRNAAHAOD-UDCNLSRBSA-N	523.630	3.014	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95782297	CAYVERVTSCJBAC-INVAMZEASA-N	691.873	3.337	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95824459	YFCVYZPKCSKPDI-YHGPEZAFSA-N	619.737	3.096	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95833232	SRMOBIZRJZUISC-NMMYMHLASA-N	546.690	3.066	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95850444	OSOZDPAMGFFICY-LGVUCKNBSA-N	617.746	3.037	0	1	KGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1	95886213	UOWBHWCQWGKIKE-GGILJOMBSA-N	561.459	3.137	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1	95901424	WERZBRNJFLNQTM-PEUORWFRSA-N	530.577	3.411	0	1	KGAF	
CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1	104367187	SPRZABZHRXFSPR-PNTFMKQHSA-N	559.132	3.304	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)[C@H](O)c3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104613290	YDPPZGPZROZRNG-IZRCIOQUSA-N	559.663	3.192	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104633178	IAIPAWVNWXWDHP-XCZPVHLTSA-N	547.627	3.452	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN(C)C	104944837	YPJBUISNVAJOHF-QGZVFWFLSA-N	570.512	3.409	0	1	KGAF	
COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5ccncc5)C4)c3C2)cc1C(F)(F)F	113570682	TVMZFAAGACTFJJ-KRWDZBQOSA-N	500.481	3.150	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc(O)cc2)CC1	141064418	FDRPDJKOGFOTRQ-RCZVLFRGSA-N	516.683	3.048	0	1	KGAF	
CNc1nc(CN(CCCNCCCCCCCCCCCCNCCCN(Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)nc(NC)n1	169295555	QEQNSJDGAWYLLD-UHFFFAOYSA-N	919.254	3.325	0	1	KGAF	
COCC1(OC(=O)N2C[C@H]3COC[C@@H](C2)C3Oc2ncnc(Nc3ccc(C#N)cc3F)c2F)CC1	204469647	HDDOXVXNFSJFDS-NYTJIUQPSA-N	501.490	3.011	0	1	KGAF	
COC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O	220653751	LPMSOWCWVHELNQ-BJKOFHAPSA-N	528.646	3.265	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCCC5CCNCC5)CC4)CCC3)CC2)cc1	253635845	UGTQPXSJRSGZSL-QRRGNZNSSA-N	696.894	3.477	0	1	KGAF	
CO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C	253691575	GJJQYFDKLNVNHI-CRXKIULJSA-N	507.631	3.450	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	255200356	BMWPBKOFJSHJAW-ZFDCNJADSA-N	778.977	3.090	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1O	255220646	JAJHTUPNVRLALX-GCVXGYGSSA-N	650.850	3.001	0	1	KGAF	
C=CC1=C(C)[C@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O	257697310	YPLJVRLRZHFNIJ-GJDOKZOISA-N	630.698	3.124	0	1	KGAF	endogenous,in-man
O=C1Cc2cc(C(=O)N[C@H]3C[C@@H]4CC[C@H](C3)N4S(=O)(=O)N3CCC(NCc4ccccc4)CC3)c(Cl)cc2N1	263621058	SSDPURPCLGSTBN-WBDAEOGXSA-N	572.131	3.059	0	1	KGAF	in-vitro
CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](C)CC(=O)O	299834585	JZGZPCJLZNDPKD-HZIJQLOBSA-N	616.833	3.267	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(C(C)(C)SCC(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586958900	HYWGMMFZXBDBGE-UHFFFAOYSA-N	515.617	3.214	0	1	KGAF	
COc1cc(Cl)ccc1NC(=O)COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587287655	ZHZWPOQNSNZHTN-QHBZTIHNSA-N	766.152	3.325	0	1	KGAF	
CCc1cccc2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(Cl)nc12	587289296	DXHLGWQEBIRZGC-RSOFEBEFSA-N	636.053	3.401	0	1	KGAF	
CC[C@H](C)c1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587311639	UTKMKHKAAZAADS-BGKHXCTGSA-N	592.641	3.325	0	1	KGAF	
O=C(O)CC[C@]1(c2cc(Cl)sc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317145	JCDAETPDKOEFKO-PMEJUCFXSA-N	669.488	3.025	0	1	KGAF	
Cc1ccccc1-c1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1	587317397	VHTJEQQUZMQEKT-NSBDNBHFSA-N	602.592	3.206	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)C[C@H]1C[C@H]2CC[C@H]1C2	962048226	XFRHCTOTPDIGOP-WZOGPLMISA-N	503.643	3.420	0	1	KGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3cnc(N4CCC(Cc5ccccc5)CC4)s3)N2C(=O)[C@@H]2CCCN12	963213824	HOOSVQSASRWSOS-AWRGLXIESA-N	502.644	3.173	0	1	KGAF	
CC(=O)Oc1cccc([C@@]2(c3cccc(C(F)(F)F)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1	963214603	KJDWPJMRDSVZNK-MCEYFSPLSA-N	524.499	3.404	0	1	KGAF	
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCN)CC2)n1	1857572631	VYEYNLSRVXXGPW-UHFFFAOYSA-N	575.139	3.313	0	1	KGAF	
COc1ccc2c(c1)OCCN(C(=O)c1cc(O)no1)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1	1857645372	VLMPRWWABCLOAZ-OAQYLSRUSA-N	517.561	3.427	0	1	KGAF	
CCOC(=O)CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1	1857646019	FBAIHOIDOMWWQM-UHFFFAOYSA-N	520.619	3.368	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H]2OC(=O)CC[C@@]2(OC(=O)c2ccccc2)[C@@H]1OC(C)=O	2356406840	HXUOSHVQEFQFEB-BSQHOLCPSA-N	814.834	3.459	0	1	KGAF	
C[C@@H]1CCC([C@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@]32C)=NC1	2356653992	TVYPZWCCOPYBIW-NLYNXNSHSA-N	575.787	3.228	0	1	KGAF	
O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	17544793	MSTKJFAKNBMMHW-PZGXJGMVSA-N	562.619	3.369	0	3	KGAF	
Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O	786753	LMMWLPUFVMBYPK-XTEPFMGCSA-N	532.685	3.398	0	1	KGAF	
O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	789948	BRIVQGNSBWAYOJ-UNMCSNQZSA-N	500.477	3.492	0	1	KGAF	
COC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1	3834142	YPWYAMXNARFYGB-WUFINQPMSA-N	570.671	3.140	0	1	KGAF	
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2)c(OC)c1OC	4038171	BFFXYXZCKHLKKW-ILBGXUMGSA-N	510.635	3.472	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	26576451	KSMIQAULFAKWPP-VIPNTURPSA-N	619.763	3.089	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F	26580267	LNGVSUMAWMVJPO-UQBPGWFLSA-N	605.541	3.473	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccn(S(=O)(=O)c4ccccc4)c3)C[C@]21C	36221482	KQLLWKGWZFMFCL-ZZIVESEQSA-N	571.648	3.446	0	1	KGAF	
CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	44419064	DWNNWOUIBKMYHH-ZKMPZPQNSA-N	556.685	3.001	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(C)C)CC3)cc(-c3ccccc3)n2)CC1	49763253	FNOMUYCQBSSGRQ-NDEPHWFRSA-N	664.804	3.487	0	1	KGAF	
CCCN1CC[C@H](NC(=O)c2ccc(SC)cc2)[C@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1	49888673	MMDVYTNVMZTCRL-FCHUYYIVSA-N	551.635	3.138	0	1	KGAF	
CC(=O)OC[C@]12C[C@H]3O[C@@]4(O)[C@@H](O[C@H](C)C[C@@]45N=C(N)CS5)O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12CO	49932148	FJPQTBPSHOQCML-ZMSWLOBGSA-N	660.830	3.052	0	1	KGAF	
O=C(C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21	71340298	CPWRRSSZELRMHM-FTJBHMTQSA-N	559.132	3.399	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	82209033	LPJSVEKCYWVVRT-PZYJALBSSA-N	531.694	3.393	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82219790	GYJAHYPWOSBOEC-VABKMULXSA-N	505.681	3.443	0	1	KGAF	
CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95754058	ZOEMVRGQCOXOOR-UWHHFBIGSA-N	527.728	3.195	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95834401	LONDANACKWROGN-SGQNLQFHSA-N	615.774	3.266	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O	95859410	VPWIZKHQYUSQSD-NKQBKRSGSA-N	546.624	3.415	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCCCC1	95901351	LAKKLMAURSLPRJ-NGCSHXQWSA-N	504.580	3.024	0	1	KGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCCN1CCN(C)CC1	104215659	NFLXCKWPBMYUPV-AOYPEHQESA-N	558.521	3.369	0	1	KGAF	
COc1c(F)c(F)cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1F	118810516	XSDYKPSCWXZENI-UHFFFAOYSA-N	550.545	3.477	0	1	KGAF	
C=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C[C@@H]1C(=O)NCCS(C)(=O)=O	141487512	YWAHIFZXGJKRGG-FOIQADDNSA-N	624.066	3.399	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150562729	ALWPEEGNMHILML-VVKSDJSFSA-N	939.124	3.252	0	1	KGAF	
N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)O	150614614	XKMQANYNBBCJRN-JPRYDEJLSA-N	882.500	3.116	0	1	KGAF	
COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](COC(=O)c3ccccc3C(=O)O)O[C@H]2n2cnc3c(NCc4ccccc4)ncnc32)c1	169319476	GQDBHWKUWWJQMX-VLVHCFGSSA-N	638.637	3.059	0	1	KGAF	
COc1ccc(CNc2nc(N3CC[C@]4(CCN(C)C4)C3)ncc2C(=O)NCc2ncccn2)cc1Cl	211334560	XMOXWHBNBWOGDY-SANMLTNESA-N	523.041	3.003	0	1	KGAF	
CC1=C[C@@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H](O)[C@@H](C)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	255226372	LIZTVRFBEXUQHG-NGEKRPMGSA-N	514.615	3.343	0	1	KGAF	
CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12	256114866	RVSNXISMZROFAY-UBZADBFFSA-N	767.010	3.218	0	1	KGAF	endogenous,in-man
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	299884483	TWMAMHFDSQJIDB-OIKPOIBNSA-N	555.672	3.021	0	1	KGAF	
CCOC(=O)C[C@@]1(c2ccc(Cl)c(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285462	LOVULSRVOFUXJE-SFYVGNGQSA-N	677.486	3.051	0	1	KGAF	
CC1(C)COC(CCC[C@]2(c3ccccc3F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)OC1	587292113	WDKOPLJYERHDGD-KOKSGGSFSA-N	696.721	3.500	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C=C(c4ccccc4)Oc4ccc(F)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295423	XYDYAIOCAAIJMJ-SCZJZVEPSA-N	656.615	3.364	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cn(-c4ccccc4)nc2-c2ccc4c(c2)OCO4)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587297652	FEWJKFWUNHBSHA-WXPYQHGQSA-N	708.676	3.219	0	1	KGAF	
CCCc1ccc([C@@]2(CC)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587311238	PSZAMNPUSMSTMK-NSBDNBHFSA-N	592.641	3.154	0	1	KGAF	
CC[C@@]1(CSc2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313889	IRODFHTXZCYCPH-YQEJNGIQSA-N	631.099	3.490	0	1	KGAF	
COc1cc2c3c(c1)O[C@H](c1c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O	587437116	DEDFXZOEBMIPNI-LGGPFLRQSA-N	552.587	3.243	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccc(O)cn1	587845789	SMIABYJZCPNHHG-LKEWYZSESA-N	561.433	3.108	0	1	KGAF	
N[C@](O)(CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](C=C(Cc4ccncc4)C4(CCCC4)[C@@H]3CCCCCC13CCCC3)C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O	2356296428	LXRHXPMDQMXYIJ-RLXIZZMTSA-N	768.930	3.310	0	1	KGAF	
CC=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(=O)C[C@H](C)O)C(=C1C)C2(C)C	2356374255	RGIOWJFHWLDTRO-KBGDQMPXSA-N	875.965	3.139	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)[C@H](C)O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1O	2356533813	UFUILWBFXAJLPX-KVVVTPDYSA-N	935.114	3.063	0	1	KGAF	
COc1cc(C=CC(=O)O[C@@H]2C[C@H]3C[C@@H](OC(=O)Cc4cccc(O)c4)C[C@H]2N3C)cc(OC)c1OC	2356603763	IYHVGWKIDIDOTL-JMJGKCIBSA-N	511.571	3.364	0	1	KGAF	
CCCC[C@H](CCCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@@H](O)CCOC[C@@H](O)CO)OC(C)=O	2356615994	PCRCNYBALWTCRN-IMBLYGSISA-N	550.774	3.383	0	1	KGAF	
CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](O)(CCN)[C@H](C[C@H](O)C=CC=CC1CCCCC1)OP(=O)(O)O	2356637795	GAIPQMSJLNWRGC-LNUJRPSNSA-N	513.568	3.052	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c([C@H](c3cc[nH]c(=N)c3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C](N)C=C1	2356835794	DBQPQGSLRZENDP-DISJPDIXSA-N	739.802	3.228	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2	756162	BOOOTDTYJCQHJX-KYJUHHDHSA-N	554.691	3.450	0	1	KGAF	
C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1	777367	TVLGRKYJPDMRQK-DWACAAAGSA-N	526.637	3.119	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)Cc3ccccc3OC)C2)c1	785540	SRKDQUISDOMOBP-AZGAKELHSA-N	503.599	3.331	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1F)C(=O)c1ccccc1	4500086	RPXAAQIQLTZASL-RSXGOPAZSA-N	503.574	3.400	0	1	KGAF	
O=C(O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OCF)cc1	13438555	SALKSINYSDSNQB-MSOLQXFVSA-N	505.351	3.394	0	1	KGAF	
CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCC1=O	13780912	IWEQMCSDVPZVMA-UMTXDNHDSA-N	515.651	3.325	0	1	KGAF	
C[C@H](NC(=O)[C@@H](C)NC(=O)CCC(=O)O)C(=O)N[C@H](c1ccc(C(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1	26380383	CUJCWFJRCUDQEN-WMUWJOOSSA-N	623.603	3.311	0	1	KGAF	
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N(C)CCN(C)C)c1Cl)C2=O	27763565	DKGGYBQSOCROOV-UHFFFAOYSA-N	622.549	3.267	0	1	KGAF	
O=S(=O)(c1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCOCC2)C1	29128153	UOWXQTQXUROMFM-MHZLTWQESA-N	508.619	3.364	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(Cc2ccco2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49784599	LCAPMKLMFTWSGV-AOYLRGCGSA-N	611.784	3.061	0	1	KGAF	
CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](O)[C@@H]2OC(C)=O	72116833	NQIMWYUGXRUKFK-IAXXPUDGSA-N	610.656	3.002	0	1	KGAF	
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1	72317663	NEOLZYSSQSPIKF-APWZRJJASA-N	548.499	3.414	0	1	KGAF	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O	85766741	PUBXIIADYBXHSN-RQSWCINHSA-O	800.916	3.471	0	1	KGAF	in-man
C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C	95610560	SRFUTTYRAGMHTI-AMDWUCHISA-N	827.877	3.409	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95687056	WOWAHTGQMAVLEM-ZYLNGJIFSA-N	546.690	3.411	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1	95755120	UQFLYQXQOZGCNB-XMERXJNXSA-N	557.667	3.490	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809947	FJCMZQMNRAVQQH-PKIAKLFDSA-N	675.812	3.408	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95826188	ZWCSBFNYZAQHEG-FSQFJQELSA-N	614.721	3.102	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)O3)cc1	95846965	VTZCGURGDBFURR-VDZJOXJSSA-N	625.744	3.475	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O	95849500	HBYOCZCBZSNSMO-WENCSYSZSA-N	565.692	3.409	0	1	KGAF	
CCCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1	96916025	HIEBSPLRWFLZPT-HNNXBMFYSA-N	528.425	3.349	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1	102820399	DACIBDDZOMBBTM-TYIXDNFVSA-N	607.580	3.103	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	104350489	YLRGSUYENUFCMA-NSOVKSMOSA-N	560.720	3.416	0	1	KGAF	
COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C)cs1	113898090	YGOAMOKFHNYNHK-PMACEKPBSA-N	518.617	3.034	0	1	KGAF	
CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(O[C@H]5CN(C)C[C@@H]5O)ccn34)c12	117881724	PVTRPMXZWIROIC-UIOOFZCWSA-N	525.613	3.304	0	1	KGAF	
COc1cc(C(C)C)c(Oc2cnc(NC(=O)N3CCN(C)CC3)nc2N)cc1I	150262988	HJHQAQBWXQVGFR-UHFFFAOYSA-N	526.379	3.367	0	1	KGAF	
CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)nc1	165844531	OPAPJZCQZPDMOM-UHFFFAOYSA-N	521.986	3.441	0	1	KGAF	
C/C=C/[C@H](NC(=O)OC(C)(C)C)[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	169371290	VARMQVXHTWHHLL-IGFIJGPHSA-N	819.942	3.300	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)Cc3ccccc3CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1	169710820	ZLYCPBBJASZKFG-IOLBBIBUSA-N	813.981	3.076	0	1	KGAF	
CCN[C@@H](CC)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C	210470720	COHOWWPPBPEALO-GLSOUHKVSA-N	603.745	3.206	0	1	KGAF	
CN(C)CCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C(N)=O)CC1	219732216	QHGSRVBVRLMYKL-UHFFFAOYSA-N	577.631	3.057	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NC2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	253697399	AMZUOOFZJVSMIS-WRKPRBIJSA-N	803.088	3.117	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1CC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O	254046543	RNGBIRVCMGFLJR-DSNGMDLFSA-N	542.673	3.246	0	1	KGAF	
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	254094435	VPUNMTHWNSJUOG-QKBABMAUSA-N	534.690	3.110	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@@H]4CC5=CC[C@H]6C(=O)[C@@H](c7ccoc7C)CC[C@@H]6[C@@]5(C)C[C@H]4O)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@@H]1O	255209346	FKGHOKMOXIJORP-UIFYEZBWSA-N	734.880	3.416	0	1	KGAF	
COC(=O)[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]34C)C2(C)C)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	257479768	LZWQMJKDWBMYDJ-QENJJXKCSA-N	809.003	3.063	0	1	KGAF	endogenous,in-man
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	299874567	BOXBMSXNDWJEID-RNXOBYDBSA-N	620.813	3.226	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(Br)ccnc4[nH]3)cccc12	586937828	URGUDOLSLBGRMM-KRWDZBQOSA-N	559.494	3.222	0	1	KGAF	
CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(C(=O)N6CCN(CCO)CC6)cc5[nH]4)c3c2)cc1	586952196	HCFVVSJKJLSQGG-UHFFFAOYSA-N	616.700	3.433	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4cccc5cccnc45)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587302812	QTDSCGMIEQLZTA-OPDUNPQNSA-N	639.613	3.445	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@]2(C[C@H]1Cc1ccccc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587302966	YCBIESRMZFPMTO-QBGRKUENSA-N	705.757	3.277	0	1	KGAF	
COc1ccc(-n2c(-c3ccc(C=O)cc3)nc3c(NCCN4CCOCC4)nc(C)nc32)cc1OC	653912921	XWNDCHJXJDDFTR-UHFFFAOYSA-N	502.575	3.365	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(COC(F)(F)F)c1ccc(F)cc1	961951887	OVQUYZYPQZYBMM-PNIUZAESSA-N	573.543	3.297	0	1	KGAF	
CN(C)c1ccc([C@@H]2C[C@]3(CC(=O)[C@H]2n2cncn2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc23)cc1	962626625	CZPKFMPPYZARBG-YALMDMJRSA-N	529.519	3.425	0	1	KGAF	
Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCc1cn(C23CC4CC(CC(C4)C2)C3)nn1	1772573810	MOIBHRDYSXBXPE-UHFFFAOYSA-N	502.648	3.462	0	1	KGAF	
O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccc(C(F)(F)F)cc1	2356285991	FVPAVIWPFOMMFD-PFINCDSHSA-N	514.592	3.427	0	1	KGAF	
COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(=O)CCC(=O)c3cc[nH]c3CCc3ccccc3)c(C)cc2c1	2356291166	MVSBBICYKUJMFA-QMOBXURTSA-N	619.667	3.000	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)CC[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCO)COC[C@@H]6C[C@@]78CCC[C@@H]7NN[C@@]4(C8)[C@@H]65)[C@@H](O)[C@@H]3O)c2c1O	2356355228	COQPOAXHIWTZEH-XDDIZDOQSA-N	830.928	3.035	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](Oc2c(C(C)C)cc3c(c2O)[C@@]24CC[C@@](O)(OC2)C(C)(C)[C@H]4C[C@@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356563602	KJSXTSKECSXGTJ-PMFDXMHNSA-N	720.765	3.378	0	1	KGAF	
CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1	2356678597	MGKUHWMKIYHWOJ-GPXNEJASSA-N	510.612	3.081	0	1	KGAF	
CO[C@@H]1[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](O)[C@H]1O	2356681778	GMBVUGHYPBLFHG-LIQFQDGJSA-N	534.690	3.110	0	1	KGAF	
C[C@H](C=CCC=CCC=CCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)O)OP(=O)(O)O	2356712115	QKKCTDWZCAKFGT-WOJBJXKFSA-N	502.545	3.499	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@H]1[C@@H](C2=CCNC(N)=C2)C=C[C@H]1C(=O)O	2356823270	GKOOPERPTJKTBA-LURDXVMLSA-N	709.837	3.127	0	1	KGAF	
CC[C@H](O)CC[C@@H](C[C@@H](CCc1cc(CC2=C[C](N)NC=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O	2356872687	TYTXRFNNDWTNRZ-VXNXHJTFSA-N	503.616	3.172	0	1	KGAF	
Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21	14944872	VZVRWQGDDKSERZ-LGMDPLHJSA-N	539.999	3.228	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCCC[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C	26498063	ZKYHPNVSPSJNRY-VJBWXMMDSA-N	646.654	3.202	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1	27332485	FRACLEVIDYQZNB-DNQXCXABSA-N	511.619	3.159	0	1	KGAF	
CC(C)C[C@@H](C[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](Cc1ccccc1)C(=O)O	27877788	YPGYLYVEQCBUTM-RJGXRXQPSA-N	506.536	3.407	0	1	KGAF	
CC(C)(C)c1nc(N2CCN(CCCCn3cc(C(F)(F)F)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1	28567692	BKNMXUNXXKWRNR-UHFFFAOYSA-N	522.494	3.264	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(c3c[nH]c4cc[n+]([O-])cc34)CC2)C1	28824444	WVPCXYIDNYFRBJ-JOCHJYFZSA-N	618.682	3.242	0	1	KGAF	
CSCC[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1	49756971	JKTKYDRJYSCQCJ-JTHBVZDNSA-N	538.674	3.476	0	1	KGAF	
CC1CC(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(C)(C)C)C3(C)C)(C(=O)C(=O)NC2CC2)C1	49793585	GKNSGCQBXUZPOF-NEJCCASFSA-N	705.963	3.232	0	1	KGAF	
N[C@@H](CCc1ccc(O)cc1)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1	72116808	XFMMGEWURZZEJF-OLUZHXLYSA-N	620.754	3.407	0	1	KGAF	
CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1	78219182	UXIGZRQVLGFTOU-AYKQTRSJSA-N	630.852	3.096	0	1	KGAF	
CCNc1nc(N2CCN(CCNC(=O)c3cc(Cl)ccc3OC)CC2)nc2cc(OC)c(OC)cc12	82118983	PVLUFROBBIKOAP-UHFFFAOYSA-N	529.041	3.293	0	1	KGAF	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1	82175860	MIWPHKKTILHSTN-OWHBQTKESA-N	707.719	3.020	0	1	KGAF	
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)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	85531577	HFNGSIBHHMFWQB-FENHONSKSA-N	534.690	3.212	0	1	KGAF	biogenic,in-vitro
CCc1[nH]c2nc(Sc3ccc4c(N5CC[C@H](N)C5)nc(C(=O)O)nc4c3)nc(N3CC[C@H](N)C3)c2c1Cl	95587729	NKTFEWUSDITPCC-STQMWFEESA-N	554.080	3.041	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@H](C)O3)cc1	95736611	HRANYFDCXZEPRE-PBANKSGMSA-N	721.899	3.346	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)c2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95809644	YDAWVTVXZRUUDX-UXWDXCIHSA-N	683.832	3.071	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccccc1	95837361	QPGMDEPNDHHUAC-INVAMZEASA-N	691.873	3.337	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc4c(c2)OCO4)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95837615	JBQLQJBKRILBSN-JFLXGGRUSA-N	563.655	3.062	0	1	KGAF	
C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN)c1ccccc1	104358956	CLZOPQYXQIVVSY-RMUDUWAUSA-N	570.134	3.243	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC	150576022	DYCJTRVZUAXNDM-POHSHLOQSA-N	861.098	3.234	0	1	KGAF	
C[C@@H](CN[C@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1	150592257	MADCILYRVNCQIR-CCDAEPRHSA-N	891.171	3.331	0	1	KGAF	
COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1Br	169310127	HZMWOBKENUFMCQ-UPXZXUHASA-N	623.191	3.178	0	1	KGAF	
COC1=CC(=O)N(C(=O)[C@H](OC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@H]1Cc1ccccc1	202860548	LQKSHSFQQRCAFW-BIAYVQSQSA-N	837.072	3.257	0	1	KGAF	
CC[C@H](C)[C@@H](OC(=O)[C@H](CC(C)C)N(C)C)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)C=C(OC)[C@H]1C(C)C)C(C)C	238747318	HWFRVWXLBKHDOI-GTKCYMHNSA-N	620.832	3.318	0	1	KGAF	
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC(=O)c5ccc(OC)cc5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14	255209485	FMMJXXGCEYKVKQ-NWPPUUMPSA-N	585.738	3.029	0	1	KGAF	
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)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C	255273787	VRIIDCOLNSFSHH-RZVNMNDVSA-N	638.883	3.296	0	1	KGAF	
O=C(NCc1ccccc1)Nc1ccc(NC2=NC=N[C@@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@@H]23)cc1	299838314	UOIQPVBUBCCGJD-FQLXRVMXSA-N	557.699	3.316	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c1	299887105	YHILDMDMXCKIAX-QIGHUWCUSA-N	512.647	3.460	0	1	KGAF	
CC(C)C[C@H](CN1CCC[C@@H]1C(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)NC(=O)CN	504280053	QYLQHUXGLGXYAI-PXDATVDWSA-N	563.651	3.133	0	1	KGAF	biogenic
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(N)=O)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586910903	QOTRCSHRHUYPNW-TWCGEHBLSA-N	579.694	3.059	0	1	KGAF	
COC(=O)c1ccc(-c2ccccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1F	587290168	IDYVFNAIIBQBLA-DPCMOAADSA-N	674.630	3.230	0	1	KGAF	
CC[C@@]1(c2ccc3cc(N(C)C)ccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295977	UXFDVJMYMSRCGK-CBECFOCPSA-N	643.689	3.421	0	1	KGAF	
COC(=O)[C@H](Oc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1)c1ccccc1	587308877	PYLOPLNYVGTWLV-ZIWUPDFGSA-N	700.693	3.104	0	1	KGAF	
Cc1ccc([C@]2(C(=O)c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587310201	GRHCQRNLODNBPT-VXUDEVRBSA-N	654.668	3.291	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Sc4ccccc4)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587314178	KBMIAXCLOOPJQZ-BQLNHVHYSA-N	620.632	3.381	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1ccc(-c2ncco2)cc1F	961949949	JYWWEBXJOSZMNM-QKDODKLFSA-N	542.567	3.262	0	1	KGAF	
CCO[P@@]1(=O)NC(C2=C(O)[C@@H](C(C)(C)C)N(CCC3CC3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21	1772620650	UPCHXDDAUYUGGD-GEMQDWRSSA-N	524.580	3.415	0	1	KGAF	
CNC(=O)[C@H]1c2nc(C3CCC(NC(=O)COC)CC3)nc(-c3ccc(F)cc3OC3CC3)c2N[C@@H]1C	1772643196	HAALYNAEANYYCT-BLZLIOTKSA-N	511.598	3.256	0	1	KGAF	
C[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H](C)OC(=O)[C@@H]2C[C@@H](C)CN2C1=O	1857576805	LBQVETDLNFBCKF-HCIPLZSCSA-N	877.865	3.140	0	1	KGAF	
C[C@H](O)C(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)O[C@H](CO)[C@@H](O)[C@@H]1O	1857616701	SDCYEEGAOKEFJS-SKIFGBQVSA-N	647.850	3.043	0	1	KGAF	
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](NC(=O)c3cc4ccccc4s3)CN2C1=O	1857742638	YNJZQLSXVBMJDP-PMIHABTESA-N	727.906	3.498	0	1	KGAF	
COC(=O)[C@H](CCSC)NC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356461363	CVMVJWJNMJULBS-YTJPUZGESA-N	601.722	3.074	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]2(COC(C)=O)[C@H]1OC(=O)c1ccoc1)[C@@H]3O	2356570432	IGOWTIHQFFJVII-BFOXITLPSA-N	632.659	3.214	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)OC(=O)[C@H](NC(=O)c2ccccc2)[C@@H](C)OC1=O	2356716167	FAZZMEBXTMSOJN-DEUWXWQDSA-N	609.672	3.370	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(CO[C@@H]2CCC[C@@H]4C=CC=C[C@@H]42)C(C(=O)O)=C3C1	2356780056	KCVNPXUKILEGRD-NGAZVZBOSA-N	580.770	3.034	0	1	KGAF	
CC1=CC[C@H]2C[C@@H](C[C@]3(CC[C@H](C)[C@H](C)O3)O2)OC(=O)[C@@H]2C=C(C)[C@H](O)[C@H](O)[C@]2(O)C(C)=CC=C[C@H](C)[C@@H]1O	2356803323	WYMMIJZRPKXGNI-JSXHNHHWSA-N	546.701	3.487	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N1C(=O)CC[C@H]1C)C(C)C)[C@H](C)OC(C)=O	2356823965	GQNWAMVWAYLDGZ-XQOAZBAGSA-N	749.991	3.131	0	1	KGAF	
COc1ccccc1N1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(-c3ccc(F)cc3)nn2)CC1	2356831194	JMZLLPMVWGNHBZ-QPTUXGOLSA-N	504.610	3.152	0	1	KGAF	
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)N1CCOCC1	3841089	JVLDWNDZBIZHFW-ORRJGVMRSA-N	507.697	3.182	0	1	KGAF	biogenic
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	4051211	QMHDOKZOYIDZMR-HNKPZJSLSA-N	516.392	3.295	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)cc1OC	4054905	LRTGXMROKSDNJY-CTNGQTDRSA-N	527.799	3.337	0	1	KGAF	
O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1Cc2ccccc2OC1=O)OCc1ccccc1	5957037	NTZYPYYMADBLGL-XZOQPEGZSA-N	502.523	3.061	0	1	KGAF	
CC(C)c1nc(N(c2ccon2)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O	14978013	UWDARGZAWVSXKW-RKQNLGICSA-N	534.566	3.092	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccn1)C(C)C	27552835	GQJDCWRBFOVMQI-RHAMUZCRSA-N	737.902	3.431	0	1	KGAF	
C[C@@H](Cc1ccc(Oc2nonc2S(=O)(=O)c2ccccc2)cc1)NC[C@H](O)c1cc(O)cc(O)c1	28711795	JALNJHGDXYTHLQ-HJPURHCSSA-N	511.556	3.360	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1	28763583	ZPWKVMAYCMIMPO-NQTNFJNTSA-N	683.847	3.168	0	1	KGAF	
Cc1ccc(C(=O)NC(C)(C)C)c(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)c1	28771111	LIZJWFWXEZSNAC-RWSKJCERSA-N	623.754	3.376	0	1	KGAF	
O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1	28827349	JATCZIYRLPWDHO-DNVCBOLYSA-N	548.541	3.389	0	1	KGAF	
O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncccn2)CC1	45335623	CFGURPLVDZLPKX-UHFFFAOYSA-N	501.349	3.417	0	1	KGAF	
C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	49807535	RSWCRIZKTCXEMI-KHGBGROXSA-N	662.784	3.445	0	1	KGAF	
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2C[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1	70463373	FOTQXLYFKKVZMB-LAUBAEHRSA-N	532.981	3.399	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)CCc4ccc(F)cc4)CC3)nc(NC[C@H](C)O)c2cc1OC	82118947	SWHMZWRPXHCXDU-SFHVURJKSA-N	511.598	3.250	0	1	KGAF	
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@@H]2COCCN2)c1	95585505	BRKCAVQLAJCUTK-SFHVURJKSA-N	576.100	3.214	0	1	KGAF	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O	95613487	KEYXCQSIKSZIRX-SPWOZAQASA-N	816.916	3.376	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CN(C(=O)Nc2cccc(F)c2)C1	95662479	CXEJULGNLUYSDT-XMMPIXPASA-N	536.604	3.414	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(NS(C)(=O)=O)cc2CC1=O	95773059	OELUKIBPVFGWPS-DGIFUFQNSA-N	623.776	3.174	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95820163	MWCVFAIKIBHHKS-KMVLGAPJSA-N	643.719	3.134	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CC2)O3)cc1	95820190	QXAOQHVOPCCVBV-PBDKAQRYSA-N	529.703	3.287	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1	95899302	OHODHYUDYLBOHG-CLKGCZJISA-N	500.617	3.321	0	1	KGAF	
O=C(NCC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCc1ccccc1	104559070	BTDWHLUKVZBAOJ-HZFUHODCSA-N	551.684	3.199	0	1	KGAF	
Cn1c(N2CCO[C@@H](c3ccc(NC(=O)CN4CCN(c5ccccc5)CC4)cc3)C2)nc(-c2ccncc2F)cc1=O	113089208	HXMYWTJNQXOBDP-GDLZYMKVSA-N	583.668	3.320	0	1	KGAF	
NCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149114755	UZTUCRSUEBSPQL-UHFFFAOYSA-N	536.608	3.027	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C(F)(F)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349260	WMCAEQASQDNTCO-ACBZQFEYSA-N	796.917	3.456	0	1	KGAF	
CN(CCC1CCNCC1)C(=O)N1CCN(C(=O)O[C@H]2CCC[C@@H](OC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CCC2)CC1	150579184	FOGMJDRQXKYARN-YALZGCRRSA-N	726.924	3.243	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	164274612	FMOGSJLTOBCITD-GRKNLSHJSA-N	667.804	3.427	0	1	KGAF	
COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)N3CCS(=O)(=O)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1	164486344	KLYQUFYARRWOIF-ZSIUJALASA-N	688.554	3.055	0	1	KGAF	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1)C(N)=O	169297853	QACGIBUFYZYMDA-UNWQLYGUSA-N	932.210	3.048	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Br)cc2F)CC1)C(=O)C(=O)NC1CC1	169702096	LNFFLKXYCXMVTE-LEOXJPRUSA-N	682.996	3.459	0	1	KGAF	
CCCC[C@H](C[C@H](O)CCCCCCCCCCC(=O)c1c(O)cc(O)cc1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	238761078	SOXCKQVMWFZPNW-PAAJNDGESA-N	586.719	3.013	0	1	KGAF	
CC[C@@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C/c2ccc(cc2)O[C@H]1C(C)C)N(C)C	238786050	PFSHVBJLBKINQV-NSQIRMKLSA-N	534.701	3.379	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCCC(C)C)C2=C[C@@H](O)[C@@]3(O)C[C@@H](O)[C@H](O)C[C@]3(C)[C@]21O	255272689	VCNJGAZWSBAIDJ-FZPBTJBSSA-N	508.696	3.102	0	1	KGAF	
C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](COC(=O)Nc7ccccc7F)[C@@H](O[C@@H]7O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@@H]4C(=O)C[C@]23C)O[C@]12CC[C@@H](C)CO2	299845883	JXTZPVUZLNJZPG-XXMISXAQSA-N	892.024	3.017	0	1	KGAF	
COc1cc(C(N)=O)cc(-c2nc(N3CCOCC3)c3cc(OC)c(OCCN4CCCCC4)cc3n2)c1	299864961	SHPFVRHBTNSGJC-UHFFFAOYSA-N	521.618	3.114	0	1	KGAF	
Cc1c(-c2ccncc2)[nH]c(Br)c1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285231	HNKVOHKIDUGHLA-GHQABSMWSA-N	695.519	3.272	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4c2[nH]c2ccc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286869	PGHSQWCGXSIGLO-UQCHNOROSA-N	680.504	3.372	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc4cc(Br)ccc4o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287281	SKOHFBABTAQVSK-SCFOVMRDSA-N	641.423	3.146	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccn2-c2ccc(C(F)(F)F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289371	PJIJJJYNDBFVRF-JQEKMVKZSA-N	655.578	3.447	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccnc(Cl)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290087	HVSYXIZSAJIROA-LATSPALZSA-N	673.071	3.033	0	1	KGAF	
CCOC(=O)COc1cc(OCC=C(C)C)ccc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587306903	HFDUZMNUVVFKMO-KJEAIYCPSA-N	722.740	3.098	0	1	KGAF	
CN(C(=O)c1ccc(S(C)(=O)=O)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1	1857770107	CNMMYWKRZHXMBW-UHFFFAOYSA-N	504.616	3.175	0	1	KGAF	
C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4[C@@](C)(CO)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356346145	KIGVCZYFPXRACV-OTRUGWFOSA-N	506.724	3.457	0	1	KGAF	
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]3Nc3cc(F)ccc34)c3ccccc3N[C@H]21	2356377811	MFFIWHOOXAKPKX-IZYSNDASSA-N	682.756	3.189	0	1	KGAF	
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)O	2356713675	OSCBZJPKCSNMKE-VZAVBHJOSA-N	569.655	3.281	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@H]5[C@@H]6OC(=O)C=C6[C@@H]6CC[C@@](O)([C@@H]4CC[C@@]3(C)C2)[C@@]65C)C[C@H](O)[C@H]1O	2356747047	LJHTWYINJUTHIC-LMKXKXCNSA-N	516.675	3.484	0	1	KGAF	
CC=C(CO)C(=O)O[C@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C](N)C=C1	2356833251	WXVAGYVJNKQSEZ-NRUKRWIHSA-N	589.621	3.179	0	1	KGAF	
CC[C@H](O)CC[C@H](C[C@@H](CCc1cc(CC2=CCNC(N)=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O	2356855959	RVBFDNAZHQNFIW-RBZQAINGSA-N	504.624	3.010	0	1	KGAF	
C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1	13478792	BAMUIOBFYYNSKF-MIPVZHDPSA-N	522.989	3.439	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)Nc1cccc(F)c1	61921560	ASVUXUMLGUJVKQ-IQUTYRLHSA-N	509.376	3.367	0	3	KGAF	
CC(C)[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1	73333129	OSKJLCWBHYNNSU-SANMLTNESA-N	534.642	3.180	0	3	KGAF	
COC(=O)[C@H](O)[C@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)CCc5ccccc5)[C@@H]4CC1)[C@@H]32	14953068	BAZAHZXUVWOXQD-XCMNKYGDSA-N	504.627	3.463	0	1	KGAF	biogenic
CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccncc2)c1=O)C(=O)C(F)(F)F	26016582	ZCSSBKPWYBEIFP-FQEVSTJZSA-N	549.481	3.465	0	1	KGAF	
C[C@H](N[C@H]1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](N)Cc2ccccn2)CC1	28134547	DVKVPUUOBURZAC-GLWIQRGKSA-N	618.226	3.084	0	1	KGAF	
COc1ccccc1/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	40914975	FNPUPASPXRTPGG-PILMVFDPSA-N	502.611	3.163	0	1	KGAF	
CON(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)C(C)=O	43103794	LAZITVJAEQUUPV-UHFFFAOYSA-N	553.275	3.016	0	1	KGAF	
CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCCS2(=O)=O)c1	48308845	XEVXUTCWBYLMSV-URLMMPGGSA-N	584.783	3.333	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CC(=O)N4CCC4)CC3)nc(-c3ccccc3)n2)CC1	49695218	ULVKHZMYJHQBBC-NDEPHWFRSA-N	691.830	3.417	0	1	KGAF	
CCCNC(=S)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1	49762317	OYBCCWXMQJIGRN-DEOSSOPVSA-N	553.729	3.398	0	1	KGAF	
O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1	49778026	RXRAEXIORRXNRZ-YPKYBTACSA-N	641.677	3.181	0	1	KGAF	
COc1cc(C(C)C)c(Oc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc1I	49878275	RQMPLNBPKOBZCO-UHFFFAOYSA-N	561.446	3.424	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(COCc2ccccc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49881876	WLRUUKZRNIBKKQ-WNNHWGDASA-N	651.849	3.442	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2	53239337	FAYJICPKRVLUFI-PXQYLUNASA-N	574.656	3.369	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82198294	WWKWMNMPQDARMI-HCCGYPLFSA-N	506.640	3.035	0	1	KGAF	
COC(=O)c1c(CN2CCC(S(C)(=O)=O)CC2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1	95560199	XPGNOOQOOVLBMJ-UHFFFAOYSA-N	523.533	3.200	0	1	KGAF	
C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1	95781639	CAYVERVTSCJBAC-GBRARVNLSA-N	691.873	3.337	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95834029	XCPQPKOGNKSDIP-BNIKKZEQSA-N	519.646	3.333	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95852532	LKJDRHKGWARNGG-DFFLPILJSA-N	513.595	3.024	0	1	KGAF	
COC(=O)c1c(CNC(=O)c2ccc(S(N)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1	96170207	KDRBHCBJKKMCCP-UHFFFAOYSA-N	525.970	3.008	0	1	KGAF	
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCC/C=C/CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1	96300917	FENJNYGTDNNDLH-AVIRONAASA-N	750.938	3.169	0	1	KGAF	
COc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@@H](CCN)C4CCCCC4)ccc3Cl)c(=O)[nH]c2n1	103251288	QSWUXXLUPIYCHQ-IBGZPJMESA-N	512.998	3.260	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621377	NBQYCJKQZZPCHR-LOYHVIPDSA-N	605.688	3.484	0	1	KGAF	
N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCN(CCCN)CC3)c2)cc1	114707014	AHRCUDMRUDTUIA-UHFFFAOYSA-N	529.645	3.382	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC	150534686	CVQBZPGFVBDMPA-VJZCLLQQSA-N	872.036	3.346	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	165787558	LLZXFIZWHFAINQ-FIRIVFDPSA-N	756.967	3.343	0	1	KGAF	
COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1	169294148	NBJXNCDEKOQBAB-JPSBNDTASA-N	573.646	3.073	0	1	KGAF	
CCNC(=O)Cn1cc(-c2cnc(NC(=O)[C@@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1	169326297	OAHNTFNXUJGHHR-NRFANRHFSA-N	572.713	3.013	0	1	KGAF	
CO[C@@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)(F)F)n21	208107915	AYXIQEXODHOKPM-LJQANCHMSA-N	502.428	3.064	0	1	KGAF	
O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1cc2cc(Cl)ccc2s1	299827781	RPJWTIDZUWQDRS-HKUYNNGSSA-N	513.959	3.434	0	1	KGAF	
C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](COC(=O)Nc7ccccc7F)[C@@H](O[C@@H]7O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@@H]4C(=O)C[C@]23C)O[C@]12CC[C@@H](C)CO2	299845878	JXTZPVUZLNJZPG-OOYMNFFSSA-N	892.024	3.017	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O	299887191	YKIGIAHSCXHKPL-GVXSCFBNSA-N	543.753	3.166	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(F)c(Cl)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288418	DXEXKRMNPWKUHX-ABPSVTMWSA-N	609.386	3.083	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587294567	GVVDMEJGSGAXEL-FRAUWOFPSA-N	651.665	3.158	0	1	KGAF	
COc1ccc([C@@H]2O[C@@H]2[C@]2(c3c[nH]c4ccccc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587304468	RJSXEKHVUPMVBW-ODYIIULWSA-N	709.704	3.421	0	1	KGAF	
Nc1sc2c(c1[C@]1(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCSC2	587319644	MSNOKSXQEISVNC-CQTWMOMOSA-N	691.780	3.273	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C(N)=O)([C@@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]3[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C)O2	587393467	GYRBGUJCOOHJBO-UUKPMIHWSA-N	666.864	3.437	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12C[C@H](C)c1c(C)cccc12	961946930	CIEAQGIIPXLKBL-MDKIZMSWSA-N	511.622	3.437	0	1	KGAF	
Cc1ccc([C@]2(CC3OCCO3)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1	963688342	SBHALPNJCLRYMR-JCGRVDTESA-N	516.594	3.034	0	1	KGAF	
CNC(=N)NCCC[C@@H]1N[C@H](CNC(=O)[C@@H]2Cc3cc(O)ccc3C(C)(C)N2)CCN(CC(c2ccccc2)c2ccccc2)C1=O	1772581490	IUCKIZDGCZDLHV-RMFXYIPJSA-N	639.845	3.173	0	1	KGAF	
COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1S(=O)(=O)N1CCCCC1	1772645053	ZWXGVCIGBYEHOU-UHFFFAOYSA-N	521.043	3.089	0	1	KGAF	
CC(C)[C@@H]1NC(=O)CCCC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O	1772648453	WIJBQRFTIYKBPM-FIRGHFCXSA-N	512.651	3.019	0	1	KGAF	
CC(C)C(=O)N1C[C@H](O)C[C@H]1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1	1857568731	SUYOFLPWVHGGFW-QPPBQGQZSA-N	515.618	3.484	0	1	KGAF	
CCOc1cc(Cl)c(-c2ccc(-c3nc4c(s3)CN(C(=O)CO)CC4)c(O)n2)cc1N1CCOCC1	1911576968	LZRSMQARMRZWHQ-UHFFFAOYSA-N	531.034	3.343	0	1	KGAF	
COc1cc([C@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@@H]2COC(C)=O)ccc1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356476153	BVKLRJRBEWRCFB-OBOFOWAESA-N	774.769	3.442	0	1	KGAF	
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	2356495407	QTKBDFJFNUTVKR-UYLNLCQZSA-N	634.763	3.367	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)[C@@H]([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)C[C@](C)(C(=O)O)[C@@H]5CC[C@@]43C)[C@H]2C1	2356737132	WUGWTCJZTVXURN-LWDCXNGUSA-N	648.834	3.367	0	1	KGAF	
COc1ccc(-n2nc(C)c3c2C=C2Oc4c(-c5ccc6c(=O)n(C)c(=O)n(C)c6n5)c(O)c(C)c(O)c4[C@]2(C)C3=O)cc1	2356751814	PJUOEFZUGVTJTI-JGCGQSQUSA-N	593.596	3.409	0	1	KGAF	
COc1ccc(C[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](Cc3ccc(O)cc3)C(=O)Nc3ccccc3C(=O)N[C@H](C)C(=O)N2C)cc1	2356813242	CEQGGZQHZPZNPF-NGAKWRMQSA-N	671.795	3.142	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@H](C4(c5ccccc5O)CCCCC4)C(CCCO)=C[C@@]32C(=O)O)ccc1O	2356818200	DRNWDMZTRWPCRP-FHGFEFJNSA-N	897.975	3.306	0	1	KGAF	
CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21	95662747	FVXBGMBMLZPPSG-LKUPVBHCSA-N	559.538	3.076	0	3	KGAF	
CN(C)CCCn1cc(C2=C(c3cn(CCOCCO)c4ccccc34)C(=O)NC2=O)c2ccccc21	25973516	YZPURXCELLQHER-UHFFFAOYSA-N	500.599	3.124	0	1	KGAF	
Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1	28892608	WFZMQTYFKFRTGC-UHFFFAOYSA-N	599.688	3.489	0	1	KGAF	
O=C(O)CS(=O)(=O)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1	29050932	HCQLHTIVDVYMGH-UHFFFAOYSA-N	543.648	3.455	0	1	KGAF	
NCCCCCCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)cc1	29223588	AHNHNPXJMBDIPK-KYJUHHDHSA-N	587.850	3.248	0	1	KGAF	
COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3c(-c4ccccc4)nnc3c2C(N)=O)cc(OC)c1	40918943	JTSSFGDEGJQWBU-UXHICEINSA-N	502.579	3.333	0	1	KGAF	
O=C(C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21	71335435	CPWRRSSZELRMHM-CLJLJLNGSA-N	559.132	3.399	0	1	KGAF	
COc1ccc(CNc2nc(N3CCN(c4ncccn4)CC3)nc3cc(OC)c(OC)cc23)cc1OC	82125718	FKXVNRZPIVBRSC-UHFFFAOYSA-N	517.590	3.393	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCCSC)OCC	82220951	GLYFWYSNMCYOHG-NHCUHLMSSA-N	516.597	3.317	0	1	KGAF	
Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(C4CCN(C(=O)NCCc5ccccc5)CC4)C3)CC2)n1	87721809	GNNAYSDUGFJSSA-SANMLTNESA-N	518.706	3.167	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)O3)cc1	95751391	IUQZJOHZICLGIR-LDIMMVFUSA-N	655.836	3.183	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NC(=O)c3ccncc3)cccc2C1=O	95833930	TURDGVSNTPNANO-MVYHEMRASA-N	575.622	3.447	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O	95847580	DVROWRXPELZBKK-UMTXDNHDSA-N	510.679	3.319	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95848122	OVHINVBMPIPKPN-UMEGOILYSA-N	510.635	3.138	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)C3CC3)cc2C1=O	95854987	BTLFULALILTTIG-ZENTWMBTSA-N	509.603	3.116	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95856101	FRMOMYIPMMJEFV-JXQFQVJHSA-N	623.775	3.098	0	1	KGAF	
O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCN(CCO)CC2)nc1	96170175	MWWNXDAFNVOEJU-UHFFFAOYSA-N	518.017	3.083	0	1	KGAF	
CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CN(C(=O)OCCC3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103261857	IBTNWMCVNRBLLN-WILCIIBSSA-N	624.701	3.413	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4nccc5ccccc45)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105129680	SXRYSNWNIZCAPU-UGKGYDQZSA-N	555.639	3.285	0	1	KGAF	
O=C(Nc1ccc(F)cn1)[C@H](COCCO)Oc1ncnc2c1cnn2-c1c(Cl)cccc1Cl	114685274	ZFRMTOKAIQWRKF-INIZCTEOSA-N	507.309	3.051	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	164274852	FMOGSJLTOBCITD-QCENPCRXSA-N	667.804	3.427	0	1	KGAF	
Cc1oc2c(c1CC(=O)/N=c1\scc(-c3ccc(OC(F)(F)F)c(Cl)c3)n1COC(=O)[C@@H](N)C(C)C)c(=O)n(C)c(=O)n2C	168858093	MJFAWSAGOMZKPI-RAXQPMNESA-N	658.055	3.375	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C	169319760	URGZJJZACMROIV-XJBRGVOTSA-N	826.045	3.434	0	1	KGAF	
COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2cccc(F)c2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(C)=C1C2(C)C	169357623	ZYLYVEOMVBEVDR-HZAZPHNZSA-N	857.825	3.082	0	1	KGAF	
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)CF)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4cccc(F)c4)[C@@H]12)C3(C)C	169361671	PEVLILNCXMQXNC-VCVYQWHSSA-N	843.870	3.348	0	1	KGAF	
CS(=O)(=O)NC(=O)[C@H]1C[C@]2(c3ccc(F)cc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1	169361995	OWZMXGWNSWZOSE-PLRSXRBSSA-N	571.593	3.467	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C	169713291	DLVFMDJVJLFXDL-ULOLMRRSSA-N	860.107	3.178	0	1	KGAF	
CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5cc(C(N)=O)ccc5n4)c3)sc2C1	200007273	ISODQVKLZILGBD-OAQYLSRUSA-N	529.626	3.107	0	1	KGAF	
Cn1cc(Br)cc1C(=O)NC[C@@H]1Cc2[nH]c(N)nc2[C@H](c2c[nH]c(N)n2)[C@H]1CNC(=O)c1cc(Br)c(Br)[nH]1	238738314	NOQZFODGPSPCJC-NSTVUXKKSA-N	713.233	3.032	0	1	KGAF	
CCCC(=O)[C@@H](C)[C@@H]1C[C@@H]2[C@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4OC(=O)c4ccc(OC)cc4)[C@H]3OC(C)=O)[C@@H](O)[C@@]12C	299809862	RRPSBWSRMLRXIK-TYZXYDEKSA-N	844.992	3.244	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC	299880075	LRFOPAZPRIGFLS-OULOHMLTSA-N	579.694	3.082	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587202301	CBPOYMIUKCEGRV-VWQKCODTSA-N	641.729	3.340	0	1	KGAF	
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O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2cc(Br)ccc2O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281278	CKTTZZIPMPPLQX-NDEKLWFNSA-N	693.499	3.308	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OC(F)F)c(OCC4CC4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288425	FHBBWGKPYMMVGS-RHDLFITASA-N	658.603	3.027	0	1	KGAF	
CN(C)/C=C/[C@@]1(c2ccc3ccccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294482	MICCPKKLYZLBQW-DQYFOYMSSA-N	641.673	3.020	0	1	KGAF	
O=C(c1ccco1)c1cc2ccccc2nc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587302598	PCFZZHZSZLZXGL-SMPWAMCRSA-N	667.623	3.009	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(Oc4ccccc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587305302	DRTJICIIGAQVSQ-HJSWHDQHSA-N	614.603	3.430	0	1	KGAF	
Cc1c(-c2ccc3c(O)nc(O)nc3n2)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12	587557938	NAXRPKXJPMLLNN-UHFFFAOYSA-N	566.626	3.180	0	1	KGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	587610476	XTNFZHRCNKXWMW-GJZUVCINSA-N	506.536	3.376	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC	587756070	CRQMJTWAUNSFEZ-ZLOXQWCVSA-N	517.355	3.231	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](n2cc(CN3C(=O)/C(=C\C=C\c4ccccc4)c4ccccc43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	653854612	UUWPCUOLIISNAF-NTPDNDJBSA-N	658.664	3.177	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CC(C)(C)Cc1occ(C)c12	961783802	KDZYMVAOJPEUPS-WBXFWKJNSA-N	529.637	3.496	0	1	KGAF	
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1[C@@]31c3c(ccc(OC)c3OC)C[C@H](C)N1C)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	962557519	AESVSQGUKVVZBQ-VQYDDZQCSA-N	979.086	3.093	0	1	KGAF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccccc23)N1	962926633	YBCTZKBHUAUXOG-FREGXXQWSA-N	512.585	3.494	0	1	KGAF	
Nc1ccccc1NC(=O)CCCCCNC(=O)CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21	1772580503	MAPAOIDBBDJUJI-UHFFFAOYSA-N	545.434	3.283	0	1	KGAF	
CN(C)CCOC1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772600797	FNDNWSNUCZJKSF-UHFFFAOYSA-N	632.072	3.251	0	1	KGAF	
CC(=O)N1C[C@H](C)N(c2cncc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)[C@H](C)C1	1772612027	IEAMIPWHVIGRSC-HDICACEKSA-N	515.622	3.034	0	1	KGAF	
CCOP(=O)(OCC)[C@H]1C[C@@H](Cn2c(=O)n(C(=O)c3cccc(F)c3)c(=O)c3ccccc32)ON1C	1772633961	PWXRVQQTFIZEHB-RXVVDRJESA-N	519.466	3.219	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=NC(=O)c3ccccc3)nc2O)[C@](C)(F)[C@@H]1O)Oc1ccccc1	1772653896	HHVVVJWHBRMURI-OQRQYOSKSA-N	632.582	3.450	0	1	KGAF	
COc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cnn(C5CCNCC5)c4)c3)C2)cc1OC	1857560141	ABRGHUZQRYFTGF-NRFANRHFSA-N	519.650	3.496	0	1	KGAF	
CC=C(C)C(=O)O[C@@H](C)[C@@]1(O)CC[C@@]2(O)[C@]3(O)C=C[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@@]21C	2356404383	MPSUNEYIVKMSKH-IGRQPVHSSA-N	610.744	3.375	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C(C)(C)O)O[C@@H]3C[C@H]4[C@@H]5C=C[C@@]6(O)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@]1(C)O2	2356482401	LIOOOIBKTVOKMO-JFABPRHBSA-N	504.664	3.484	0	1	KGAF	
CN[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@H]1c1ccccc1)C(C)C	2356484215	MOBWQUBAQMJFGS-DZUOILHNSA-N	540.664	3.364	0	1	KGAF	
C[C@@]12CC[C@H](O[C@H]3O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	2356652257	UXTGZQCKFDJZIH-SIBDGHKRSA-N	682.807	3.398	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356668430	POEQHGHIJHCNFK-GBPFXNKFSA-N	661.844	3.379	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C1)C1=CC[C@@H]3[C@]4(C)CC[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]1(C)C[C@H]2O	2356747454	WEMCDBGRMUDASK-SZLVNBFYSA-N	714.915	3.290	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)C(C)=CC(=O)O[C@H]3C[C@H]4C[C@@H](OC(=O)C(C)=CC)[C@@H](C3)N4C)[C@@H](C1)N2C	2356782532	FMKXPBXTSXPJJS-CLJHMYPUSA-N	572.699	3.245	0	1	KGAF	
CC(C)CCC[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@H](O)[C@H]1O)Cc1cc[nH]c1	2356812558	BJXNHRHSWSMIIS-PWBXNOORSA-N	721.804	3.145	0	1	KGAF	
COc1ccccc1N1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@H]3Cn2cc(-c3ccc(F)cc3)nn2)CC1	2356831193	JMZLLPMVWGNHBZ-OEMFJLHTSA-N	504.610	3.152	0	1	KGAF	
CC=C(CCNC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)CC2=CCNC(N)=C2C2=CCC4=C2[C@@H](CC2=CN[C@@H](N)C=C2C4)[C@@]1(C)O3	2356831995	HYXSXYJRHOGHGV-BQNJVSSGSA-N	707.828	3.143	0	1	KGAF	
C[C@@H]1N[C@H]([C@@H]2CC[C@@H]3CCC4(CCCC4)CC[C@](O)(CC(=O)O)CN[C@]4(C)C[C@H](Cc5cccc(c5)C[C@@H]3[C@@H]2O)N[C@@H](N)C4)[C@H](N2CC=NC2)C[C@@H]1O	2356842920	MZSKENZKJHNASE-CQLYSCQTSA-N	737.043	3.324	0	1	KGAF	
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2)c(OC)c1OC	4038191	BFFXYXZCKHLKKW-UKILVPOCSA-N	510.635	3.472	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccc(F)c(F)c1	27197293	JRMBTBKLTFZPPD-CUNXSJBXSA-N	542.535	3.245	0	1	KGAF	
CCOC(=S)SCC1=C(C(=O)O)N2C(=O)[C@@H](Nc3cc[n+](Cc4ccccc4)cc3)[C@H]2SC1	27524693	GVVIIYCTCTZKSQ-WIYYLYMNSA-O	502.663	3.111	0	1	KGAF	
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	27865769	KQCLFDVDJZCTSY-SYMVFOCGSA-N	646.696	3.317	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H]1C[C@H](Oc2ccncc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1	28475722	XUFZNMDKXCKJAH-MMDQJTGWSA-N	569.699	3.474	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)c4cc5ccccc5[nH]4)c(=O)oc3c2C)OC1(C)C	72171075	BOSOWCSQVIXMEF-DCDYHQBJSA-N	508.527	3.086	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3ccco3)C2)c1	82214333	NBUXLRIFYBZFJX-LOSJGSFVSA-N	508.571	3.464	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@H](C)CO)C2=O	95835976	ICKGACFEFDAKAN-PMAPCBKXSA-N	567.108	3.411	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95847347	OXRZZFWFBJBVHG-ZRLASMASSA-N	609.745	3.346	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O	95854316	VEHOFTGYFVZQOQ-GOHWNWGWSA-N	503.603	3.081	0	1	KGAF	
CC(C)[C@H]1NC(=O)[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)NCc2ccc(cc2)OCCOCCNC1=O	96126846	TZULDDUNYAGRDC-JLHOXTAVSA-N	745.918	3.240	0	1	KGAF	
CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCCN1CCN(C)CC1	104266371	FIOLPAHLYINNSY-RPWUZVMVSA-N	504.672	3.480	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c1OC(C)=O	169339157	YJESXMZSSZSLSB-YGPFWUSISA-N	876.894	3.255	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)O[C@H](C)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1O	221163478	WVYVPDZWHALUDA-VHLPWRQJSA-N	551.512	3.133	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1	222083014	IFSKIMHIYFKPCZ-QHCPKHFHSA-N	652.698	3.286	0	1	KGAF	
COc1cc2cc(c1)NC(=O)C[C@H](O)/C(C)=C/[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	238757059	WYCUVDCLEBSROJ-LTLLEQNZSA-N	500.592	3.228	0	1	KGAF	
NCCc1ccc(CC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)Cc5ccc(CCN)cc5)CC4)CCC3)CC2)cc1	261186079	XLQCDKFBSFWDOO-AQOUDTPCSA-N	690.886	3.127	0	1	KGAF	
CC[C@@H](COC)Nc1nc(N2CC[C@@H](NC(=O)Cc3cc(OC)ccc3OC)C2)nc2cc(OC)c(OC)cc12	299875681	DHSPINIZIWRYJH-VQTJNVASSA-N	553.660	3.439	0	1	KGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2[nH]1	587179784	GDWGJMJGOIOWJW-UHFFFAOYSA-N	610.351	3.238	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(Br)cccc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283973	WCAPMASTZPINSK-KDWGYMCNSA-N	680.298	3.162	0	1	KGAF	
CCOc1ccc2ccccc2c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587304581	AJFKHIABPWANSN-LMWQPGMKSA-N	616.619	3.189	0	1	KGAF	
O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCN(c2cc(O)nc(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1	653803722	SGBHZWYQHKEXJT-VMODYCNZSA-N	615.712	3.398	0	1	KGAF	
C[C@@]1(c2cnc3[nH]cc(I)c3c2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963670186	XZVBNTHNQHBAIE-WCYRKSIYSA-N	596.425	3.463	0	1	KGAF	
CCOP(=O)(OCC)[C@H]1C[C@@H](Cn2c(=O)n(C(=O)c3ccc(F)cc3)c(=O)c3ccccc32)ON1C	1772646124	MZMAYYYLWGEQHA-RXVVDRJESA-N	519.466	3.219	0	1	KGAF	
COc1cc(O)c2c(c1)[C@@H]([C@@H]1c3cc(O)cc(O)c3C(=O)c3c1cc(C)c(C(=O)OC[C@@H](O)CO)c3O)c1cc(C)cc(O)c1C2=O	1857545784	YDKPGQXHCPSPPY-BLHYWNLJSA-N	642.613	3.403	0	1	KGAF	
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)c2cn(CCOCCOCCOCCNc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)nn2)C1	1857551204	DAKOVCJVMZQQAH-JRYPVQGPSA-N	912.965	3.500	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cnc(N6CC[C@H](N)C6)nc5)CC4)cc3n2)cc1Cl	1857589415	LDOKTXHHOJTVAO-SFHVURJKSA-N	535.052	3.326	0	1	KGAF	
COc1cc2c(O[C@@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	2356335519	BKJXLGUSQKIEGG-LXKCVCIKSA-N	638.578	3.453	0	1	KGAF	
O=C1C=C2C[C@@H](C3=C4C[C@@H](C5=C[C@H]6C[C@@]7(OC(=O)C=C57)[C@H]5CCCN65)[C@H]5C[C@@]4(OC3=O)[C@@H]3CCCN35)[C@H]3C[C@@]2(O1)[C@@H]1CCCCN13	2356552928	HYWYNBKAWUIHFN-XUEWYEFRSA-N	623.750	3.103	0	1	KGAF	
CC(=O)CCCC[C@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C)C(C)C	2356609340	WPASHCDGVMUZKC-ABLZDCEESA-N	743.003	3.281	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)CC)[C@H](C)C[C@]2(O)C(=O)[C@](C)(OC(C)=O)[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]12COC(=O)c1cccnc1)C3(C)C	2356677587	FDFJNZCRWRUHFM-CYBFWQATSA-N	669.768	3.369	0	1	KGAF	
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	2356750927	NOJONGDQTPCESW-RWCIVJTCSA-N	565.586	3.018	0	1	KGAF	
C[C@@H](N)[C@@H](O)CCCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](N)CO	2356798368	PFHITTNNHIJZJM-RLTGTNISSA-N	662.950	3.351	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H](O)[C@@H]([C@@]4(C)CC[C@@H](C(C)(C)O)O4)[C@@]3(C)CC[C@@]23C[C@@]32CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@H]12	2356811752	BGABBPGRYJSRGX-GAYBKXGASA-N	664.877	3.471	0	1	KGAF	
Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)sc(=O)n1Cc1ccc(S(=O)(=O)N(C)C)cc1	61902377	NWXQXKFKKKMTPP-UHFFFAOYSA-N	513.563	3.466	0	3	KGAF	
Nc1ccccc1CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	4201206	FASQNWAOYGNNEP-XNMGPUDCSA-N	530.625	3.388	0	1	KGAF	
COc1ccccc1CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4381143	GRPRCRWHOCAWHM-UIOOFZCWSA-N	531.609	3.424	0	1	KGAF	
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)N[C@H](C)C(C)C)C2)cc(OC)c1OC	25962859	YMQNGBBYGZIAGG-KNQAVFIVSA-N	617.696	3.476	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccccn3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@H]2C=CC=C[C@@H]21	26574758	UVWSSLNWVLOXPY-IMVRZGPPSA-N	723.793	3.103	0	1	KGAF	
CC[C@H](NC(=O)[C@@H](N)[C@@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	26651061	ZAUCAQQIQLXSFM-JSRHHAARSA-N	628.767	3.103	0	1	KGAF	
CCN(Cc1cc(=O)oc2cc(Cl)ccc12)[C@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	27737109	FLRZXQXHDBGMRH-BZNIZROVSA-N	517.050	3.284	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c(C)cccc1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	28654522	PUIMPGYMFMJIOK-CUPIEXAXSA-N	655.840	3.242	0	1	KGAF	in-vivo
O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3ccc(Br)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088669	IGUOOFVOEIWTLO-FCHUYYIVSA-N	589.493	3.479	0	1	KGAF	
CC(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C	42834346	YHRMXSUWBSIQGK-DLQSIQIVSA-N	554.680	3.458	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@H](O)CN2C(=O)N([C@@H](C)C(=O)OC)C(=O)C2(c2ccccc2)c2ccccc2)CC1	44307026	YVSNFTJWRKZTPD-LSYYVWMOSA-N	600.716	3.338	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(c2ccccc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49793460	SRFPEZSHEQILGL-HOMAGXEVSA-N	607.796	3.382	0	1	KGAF	
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(F)(F)F)S(=O)(=O)c1ccc(OC)cc1	95552944	KXVHHBRALMFARC-WDJPJFJCSA-N	603.660	3.109	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95849195	LWKACWSSJQZAMU-GNBJCERTSA-N	582.654	3.164	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3ccccc3F)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104633170	IAIPAWVNWXWDHP-XTEPFMGCSA-N	547.627	3.452	0	1	KGAF	
COc1ccc(CCCC(=O)NCCN2CCN(c3nc(NCCCN4CCOCC4)c4cc(OC)c(OC)cc4n3)CC2)cc1	105127028	PHKSEIBHPSSISS-UHFFFAOYSA-N	635.810	3.051	0	1	KGAF	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccco2)C(C)C)ccc1OC	168185801	USOFPMYUJNNUSD-GBXCKJPGSA-N	503.596	3.069	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCC(=N)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	169331654	PNKPRKRJCCWYAN-NEJRMLFWSA-N	839.047	3.377	0	1	KGAF	
CC(C)CCNC(=O)[C@H](C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CC[C@@H](N)C(=O)O)C(C)C	169712497	OZQSEAMBXYNTDT-VKMVFKRUSA-N	865.130	3.331	0	1	KGAF	
CCCCc1nc2ccc([C@@H]3NN=C4C(=O)N(C)C(=O)[C@H]43)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	169721464	BQMFFSZEKDFHTL-SVBPBHIXSA-N	587.644	3.250	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3/C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C	195353209	BAMOWEPNOWRITR-ZGFAKTBZSA-N	683.795	3.390	0	1	KGAF	
C[C@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1CC(C)(C)O	219201621	KOOSKJVCROTXBQ-IBGZPJMESA-N	518.666	3.254	0	1	KGAF	
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CO[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@@H](CCC(=O)c1ccc(OC(C)=O)c(OC(C)=O)c1)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	238771053	GJGVQYBUBAVMPV-NHZHIKGTSA-N	846.788	3.207	0	1	KGAF	
C[C@@H]1O[C@H](CC(=O)N(CC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	253704987	QPDQWAKVIALSEL-IYHIDOSRSA-N	841.911	3.454	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O)OCC	299884001	SJBVMCYHXUHDQE-MOUTVQLLSA-N	524.595	3.291	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cnc3ccccc3c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587125395	DSNMANQOKGRTNA-ORYMTKCHSA-N	888.861	3.253	0	1	KGAF	
CCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(Br)c1OC(F)F	587288388	DDZVQJOVCZGCBH-MEHXXGFCSA-N	711.461	3.400	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cn2c(Cl)nc4ccccc42)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289165	CRNMZLFSYUOEGC-KPDQASITSA-N	687.101	3.495	0	1	KGAF	
Cc1c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[nH]c2c(Cl)cccc12	587289317	FCAWYKWDOKWIDK-ALXNTKRCSA-N	610.015	3.080	0	1	KGAF	
C[C@@]1(C2CCC(C(F)(F)F)CC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291350	ZUTGWEPVOFHFAY-RFUGJOOVSA-N	610.578	3.023	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2nc4ccccc4n2Cc2ccon2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300800	ZDOOGDDXYXCKLW-AWGRBPMBSA-N	719.703	3.226	0	1	KGAF	
COC(=O)c1ccc(OCCCOc2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587307994	MEIYQCLCFLIGRY-LZSIFESJSA-N	744.746	3.446	0	1	KGAF	
COc1ccc2oc(C3CC3)c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2c1	587316973	SBXUVEADXOJILI-NYUABUHGSA-N	632.618	3.269	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2c(O)c3c(c(O)c21)[C@@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C[C@](O)(C(C)=O)C3	587473394	TWEMYJAFYXNVJI-XFIXXPEISA-N	673.715	3.356	0	1	KGAF	
O=C1[C@H](Cc2ccccc2)[C@@]2(C=CN1CCc1c[nH]c3ccccc13)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963206547	PRXRXFKFWNTVNU-RDWPMWLKSA-N	560.658	3.302	0	1	KGAF	
COc1cc(C(=O)NC2CCNCC2)ccc1N=c1[nH]c(=Nc2ccccc2P(C)(C)=O)c2cc[nH]c2[nH]1	1857550488	VAFNDKJYVBINSP-UHFFFAOYSA-N	533.573	3.027	0	1	KGAF	
CCN(CC)c1ccc2cc(C(=O)NCCNC(=O)/C=C/c3c(OC)cc(OC)cc3OC)c(=O)oc2c1	1857585102	NIDJJVHMBIRBTF-ZHACJKMWSA-N	523.586	3.224	0	1	KGAF	
COC(=O)[C@@]12C(=O)[C@@H](C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@]34CC[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O	2356317554	BGLRSZBGFHMOKT-GNLNXFTESA-N	500.588	3.206	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H]4CC5(CCCC5)C[C@@H]5COC[C@H](CCO)[C@@H]54)[C@@H](O)[C@@H]3O)c2c1O	2356353338	MKXOJXVIPMXGHO-QCRNJFDBSA-N	686.795	3.315	0	1	KGAF	
CC[C@H](O)C[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@@H](C[C@]3(O)OC[C@H](C)C[C@@H]3C=CCCC[C@](C)(O)[C@H](O)C[C@H](O)[C@H](C)[C@H](O)[C@](C)(O)C=CC(=O)O1)O2	2356465516	XFBIZERUVLEOBM-OQWDEAGZSA-N	726.945	3.408	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@H](C)[C@](C)(CCc3ccoc3)[C@@H]3CCC=C(C)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O	2356554537	YJFUPLDNQJPTTQ-IRXCBPSPSA-N	506.636	3.377	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CN=C(C(=O)NCCCCNC(=O)C1=NO[C@@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)C2	2356572958	TXXZXTFOPHJWJG-NBMBROAQSA-N	816.136	3.158	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H](O)[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)[C@@]4(C)CC[C@@]34C[C@@]43CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@@H]1O	2356583878	LMXZSKHOEAQAHJ-HXIWLBAESA-N	636.867	3.288	0	1	KGAF	
COc1cc([C@H]2OC[C@H]3[C@@H](c4ccc(O[C@H]5O[C@H](COC(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	2356626766	IVTDVPBEFUNMCO-FLMBAVGBSA-N	730.716	3.166	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1CCC[C@H](C=CC=C[C@H](O)C[C@H](OP(=O)(O)O)[C@](O)(C=C[C@@H]2OC(=O)C=C[C@H]2C)CCN)C1	2356658591	XSMWXXNFIRCGST-PWAZNNBHSA-N	599.658	3.230	0	1	KGAF	
CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@H]1[C@]3(C)[C@H](O)[C@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C	2356666405	XINWIYRZMVOZCJ-HJDVKULASA-N	638.883	3.296	0	1	KGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@H]2C=C3C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356793949	KURJSXCNBRHPEI-LQXJIIBOSA-N	526.582	3.473	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OCC2=C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@H]3C(C)C)OC[C@@H](O)[C@H]1OC(C)=O	2356803179	WULJTNLWNQUXDF-ZRMQIERVSA-N	684.783	3.161	0	1	KGAF	
CC(C)CC[C@@H]1C2=NC=CC2=CN1O[C@@H]1[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]1O	2356831438	JOZLNHDTXNIQIP-MXDGRGFFSA-N	676.675	3.282	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	61947723	AIXLPKOKBZXXLV-YYULODDRSA-N	509.603	3.116	0	3	KGAF	
CC(C)(C)[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1	64704943	CVQBTCWWPXPMOS-HZFNHYKGSA-N	591.705	3.433	0	3	KGAF	
CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	764901	NGCAZOSOVBAUBZ-IFMALSPDSA-N	524.691	3.027	0	1	KGAF	
CC(C)[C@H](O)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F	26271785	WLARVDDEFGASBQ-NABNVEFZSA-N	653.670	3.098	0	1	KGAF	
CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)cc1	26383346	ZACPDYCGVHRZQB-LICLKQGHSA-N	567.733	3.315	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(O[C@@H]3CCCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1	27422975	YHCNYPORDPPMLH-MOPGFXCFSA-N	597.575	3.217	0	1	KGAF	
COc1ccc([C@H]2S[C@H](CC(=O)NCc3cccc4ccccc34)C(=O)N2CC(=O)NCCCN2CCOCC2)c(OC)c1	29389433	NXYDWRFPIMXDEA-CYTLCNBWSA-N	620.772	3.345	0	1	KGAF	
CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccsc3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	29554368	TUTXAZXTRDKQTM-MUPNWXRXSA-N	648.892	3.059	0	1	KGAF	
N=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)CCC(=O)NCCNC(=O)c1ccc(F)cc1	58592614	HTERAJKKERWGLT-MGBGTMOVSA-N	737.833	3.212	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](n2c(SCc3cc4cc(Br)ccc4oc3=O)nc3cncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	72131684	BEAVRSKQKDZGHN-GBEXAXCTSA-N	647.460	3.311	0	1	KGAF	
CC(C)COC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1	72149326	QOOIMIGOQGSJKB-ZDCRTTOTSA-N	696.853	3.253	0	1	KGAF	
COc1cc2nc(NCC(C)(C)CNC(=O)c3cnccn3)nc(NCCCn3ccnc3)c2cc1OC	82119480	KMFFVBBAILYGJL-UHFFFAOYSA-N	519.610	3.004	0	1	KGAF	
CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@@H](C)OC(C)=O	95546298	WKJPELRXTIGDFS-NNABBSPWSA-N	790.012	3.478	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95600074	DMUNWDRJYSJGNH-KERYWQKISA-N	633.764	3.405	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1	95709508	ZITXSJDCJMRQIF-CKFHNAJUSA-N	509.376	3.367	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95846295	HCWMKQYEAWMZMO-DZTNWFRXSA-N	563.655	3.031	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95848497	MPBVMMWROKAOHT-DFIYOIEZSA-N	607.776	3.019	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1	96270868	ZAUYJKJJVMIDDO-ISKFKSNPSA-N	524.661	3.076	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104358717	CMVUXEGGRADZQH-RSXGOPAZSA-N	557.091	3.304	0	1	KGAF	
CSc1c(N2CCOCC2)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1N1CCN(S(C)(=O)=O)CC1	118175361	SXTIUXDVYXIOIY-UHFFFAOYSA-N	583.740	3.428	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CCC[C@H](C4)N5)cn3)nc2n1C1CCCC1	118584620	IUMNOHMCVRQIFR-BGYRXZFFSA-N	502.623	3.353	0	1	KGAF	
CN(C)CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12	203532340	SKZWNWGPBLAZNE-XZOYJPPVSA-N	564.072	3.451	0	1	KGAF	
C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccnc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1S(C)(=O)=O	261097663	FSXGCPFKFZBVFO-TXXIPVIYSA-N	501.559	3.323	0	1	KGAF	
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C=C2CO[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	299807345	XOPYFXBZMVTEJF-MZEIHWCNSA-N	656.773	3.244	0	1	KGAF	
C/C(=C\[C@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)N(C)C	587281327	DJWVTQXJAMJOFJ-GVRGDBEDSA-N	684.536	3.019	0	1	KGAF	
C[C@@]1(Cc2c(Cl)cccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284580	KGBWZDAWJAXFRO-CTQXOZRDSA-N	619.450	3.204	0	1	KGAF	
Cc1ccc(-n2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(C(C)(C)C)n2)cc1	587297177	AAKLYSAJJSYNLK-YRLAVLCWSA-N	658.704	3.429	0	1	KGAF	
Cc1cc(C)cc(-n2cccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587297740	JJVYELJFAUYDQQ-HJSWHDQHSA-N	615.635	3.045	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OCc4ccc5nsnc5c4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587323293	ZCKMRCXMVXVSGO-XJSBJYOESA-N	686.695	3.221	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@](O)(C(=O)OC)[C@H](C(=O)OC)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	888075805	KUSGVVPSWLLOSB-XPVDRRDDSA-N	824.972	3.375	0	1	KGAF	
CCOc1cc([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)ccc1OCC(=O)Nc1ccc(Cl)cc1	963225922	VZPIHGVIECKVEE-ISJBWFOZSA-N	550.015	3.327	0	1	KGAF	
CC(C)(C)NC[C@@H]1C[C@H]2CCCC[C@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC[C@H](CCN)NC(=O)c1ccccn1	1772625215	CJPACKCNGYGWFE-UREDCLFVSA-N	578.846	3.359	0	1	KGAF	
CCC(CC)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCc1ccccc1	1857537785	KOOZSZAQURVDNG-QUUJSONZSA-N	695.906	3.106	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)CCC(=O)N1C(=O)C=C(OC)[C@@H]1C)N(C)C	1857580642	KQLKGAFEYUEPPA-ISUPFBBGSA-N	594.794	3.024	0	1	KGAF	
C=CC(=O)N1CCN2c3nc(=NCCN(C)C)[nH]c4cc(-c5c(C)ccc6n[nH]cc56)c(Cl)c(c34)OC[C@@H]2C1	1857582280	BTSLADGESTVJLG-KRWDZBQOSA-N	547.063	3.126	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)C2(CCCC2)NC(=O)[C@H](CC(C)C)NCCOc2ccccc2C=CCNC1=O	1857743605	KWYCJKRVGBHBOZ-VTZPFEBOSA-N	512.695	3.173	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C(=O)O[C@@]43CC[C@H]4[C@H](C)OC(=O)[C@]43C)C2)O[C@H](C)[C@@H]1O	1857763595	BMGBXEHBRZMOEB-RACZEEPQSA-N	504.620	3.292	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H](O)[C@@H]([C@H](C)CC[C@H](O)C(C)(C)O)[C@@]3(C)CC[C@@]23C[C@@]32CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@H]12	2356309704	GFHBLGWGHPKCJU-CGBHOXELSA-N	666.893	3.310	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](CO)O[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)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356412303	NLYJNCWERZQBCY-OURUXBBWSA-N	823.030	3.453	0	1	KGAF	
CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO[C@@H]6[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C)C(C)C	2356414645	MGUZJVLFKRISAO-CEVQENNVSA-N	739.000	3.060	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O)C[C@@]65C)C3(C)C)[C@@H]2O)[C@H]1O	2356478935	YGWYQVBEZHDKGO-JAPNTIQCSA-N	807.031	3.375	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(COC(C)=O)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](OC(C)=O)[C@]13O)[C@H](C)C[C@@H]1[C@@H]2[C@@]1(C)COC(C)=O	2356535509	BVBVELMMBLAIFI-PBBZNPLASA-N	572.651	3.017	0	1	KGAF	
CC[C@H](O)CC[C@H](C[C@H](CCc1cc(CC2=CCNC(N)=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O	2356855958	RVBFDNAZHQNFIW-KMDXXIMOSA-N	504.624	3.010	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1	66138353	CRZXXDMUCPCWOP-DDFCPOBKSA-N	583.693	3.331	0	3	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)c3cc(OC)ccc3OC)C2)c1	785491	FBUJZAMXFYRYOI-BVAGGSTKSA-N	519.598	3.411	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C	4098489	ULQXKOIGVXLOOC-RJJCKBEYSA-N	500.684	3.183	0	1	KGAF	in-vitro
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4356828	AVMSFJJWGCSKLS-RZDMPUFOSA-N	660.834	3.239	0	1	KGAF	
CC(C)Oc1ccccc1N1CCN(Cc2nc3c(C(=O)N[C@@H]4CN5CCC4CC5)cccc3[nH]2)CC1	13539213	OHAHRRHFJYKMIV-XMMPIXPASA-N	502.663	3.496	0	1	KGAF	
CSc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1	13762498	VSPDMNZQRRTGKJ-FHWLQOOXSA-N	515.598	3.426	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)Cn1c(Cc2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)C(=O)c1nccs1	26395489	VCHDSLCNSXYYJG-QFIPXVFZSA-N	621.167	3.230	0	1	KGAF	
CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21	27107171	KNPFMCSKXDNPIO-LADGPHEKSA-N	514.573	3.133	0	1	KGAF	
CCOC(=O)O[C@H](C)OC(=O)CNC(=O)[C@@H](CSSC[C@H](N)CCSC)Cc1ccccc1	35309214	BJCNUZJDFWFVBY-BHIYHBOVSA-N	518.723	3.486	0	1	KGAF	in-vitro
COc1ccc(CCOc2c(I)cc(C[C@@H](N)C(=O)O)cc2I)cc1	36011785	RRCTXVSLSNSHLK-MRXNPFEDSA-N	567.161	3.480	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1Br	49803990	HZMWOBKENUFMCQ-YOFHXRGDSA-N	623.191	3.178	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82200116	ZGGYVYCUQMVWHX-SFTDATJTSA-N	514.556	3.372	0	1	KGAF	
CCOc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)cc1	82214371	ANZRELLVSUHLFO-RSXGOPAZSA-N	504.587	3.043	0	1	KGAF	
O=S(=O)(/C=C/S(=O)(=O)c1ccc(Cl)cc1)Cc1nnc(CS(=O)(=O)Nc2ccc(Cl)cc2)o1	84727865	QXFXTKMNFLTHHE-MDZDMXLPSA-N	552.439	3.178	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(C)(C)C(=O)NC)cc1	95586304	OTOIKFVTBJUTPZ-RBDMOPTHSA-N	521.666	3.096	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95609681	XSQCFMUHCKFSKA-IZVAWUQISA-N	836.947	3.342	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1	95710335	MEAWCKNWCJEHCM-OUDXUNEISA-N	526.659	3.053	0	1	KGAF	
Cc1nc(-c2ccccn2)nc(NC[C@H](NC(=O)CCCN2CCN(CCO)CC2)c2ccccc2)c1Cl	96271244	QACWKSJESHQSRJ-DEOSSOPVSA-N	538.096	3.160	0	1	KGAF	
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	100779146	ZIKZPLSIAVHITA-CPPHEQTQSA-N	532.586	3.210	0	1	KGAF	endogenous,in-man
O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@@H]1Cc1ccc(O)cc1	104358681	ZULAIEOXVLUMEX-MAFNXUKGSA-N	567.086	3.225	0	1	KGAF	
CC[C@H](NC(C)=O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149110873	MLYJRWKZIRPFEC-SCWSEQNSSA-N	506.573	3.334	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=S)Nc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	169352014	FBEKEFYLMQSIHH-JXIXSXHNSA-N	913.229	3.258	0	1	KGAF	
COc1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c2)c1	169703423	FKJFRFZYQAGWLV-UHFFFAOYSA-N	539.676	3.421	0	1	KGAF	
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC4CN(c5ccc(F)cc5)C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	201748199	ODDVSPVKEFCORY-RQKPWJHBSA-N	544.019	3.100	0	1	KGAF	
COc1ccc(CN(C)c2nc(NC[C@H](C)O)nc3c(N(C)Cc4ccc(OC)cc4)nc(NC[C@H](C)O)nc23)cc1	253637515	GSYZDXYIQGAOLV-PMACEKPBSA-N	576.702	3.295	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1	253685872	NDMPLJNOPCLANR-SOCYYHGXSA-N	768.952	3.420	0	1	KGAF	
C/C(=C/CC[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(=O)C[C@]12C)CO	255199362	BHGPYRWYIIFMBM-OZTMLBANSA-N	634.851	3.426	0	1	KGAF	
C/C(=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	257542792	SLPPUMWTJMNBCW-CXCSNTDASA-N	638.883	3.296	0	1	KGAF	endogenous,in-man
CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cc(OC)cc(OC)c2)cc(N2CCCS2(=O)=O)c1	299853126	GCOCPWVMMUVYGS-KYJUHHDHSA-N	597.734	3.134	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Br)c(C)nc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129655	YSEUKGNIMGCXPK-AMEOFWRWSA-N	931.724	3.171	0	1	KGAF	
COc1cc(C=O)ccc1OC[C@]1(c2ccccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287389	XFHSQYTUEJINIK-QPBKTWBUSA-N	721.111	3.345	0	1	KGAF	
C[C@]1(CCc2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290218	UJTGOVZBWCMPOW-CVIZDBQZSA-N	632.584	3.306	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(I)c(Br)cc2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291758	BIOOYMCUZCTIJZ-RNPBDUJBSA-N	745.288	3.143	0	1	KGAF	
C[C@@]1(c2ccccc2-c2ccc(C(=O)O)c(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292050	VIERQPXPUZKFBF-JLJSDRHTSA-N	674.630	3.316	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H]([C@@H](c2ccccc2)c2ccc(F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292957	FDBYUJYBOGUFBP-SGLHZXNCSA-N	630.621	3.236	0	1	KGAF	
Cc1ccc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)c1	587311924	XRALALMKSRCGCS-NVGCTPTOSA-N	626.658	3.457	0	1	KGAF	
Cc1cc(C(=O)Nc2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cs1	587316761	HDGLUUWSGZNXHR-RRCJXQQSSA-N	675.712	3.434	0	1	KGAF	
CC(=O)N(c1cccc(Cl)c1)c1nc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cs1	587321961	UFQOCGIZIPIMCR-RHDLFITASA-N	697.118	3.432	0	1	KGAF	
C[C@]1(Cn2cnc(I)c2I)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963227242	GCPKXRUGFIAPGO-RDTXWAMCSA-N	574.160	3.155	0	1	KGAF	
c1ccc2nc(CCc3nc4c(N5CCOCC5)ccnn4c3-c3ccc(N4CCNCC4)nc3)ccc2c1	1772597042	AKNPDHDGRXISRU-UHFFFAOYSA-N	520.641	3.371	0	1	KGAF	
Cc1nc2ccccc2n(CC(=O)Nc2ccc(S(=O)(=O)NC(=S)Nc3ccccc3)cc2)c1=O	1772617058	QLTOIXPIPMBHAK-UHFFFAOYSA-N	507.597	3.019	0	1	KGAF	
COC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)C[C@@H]3CC3(C)C)CC2)cc1	1857640058	MOYQWGGDDIYUPS-XMMPIXPASA-N	507.631	3.249	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@H]1[C@@H](c2cc[nH]c(=N)c2)C=C[C@H]1C(=O)O	2356313562	JSLCSRSBHPTWFQ-LURDXVMLSA-N	723.820	3.092	0	1	KGAF	
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)CO)c4)c(=O)oc3c2C)OC1(C)C	2356327900	LCJSKYNFIIXMOR-RRYSNUMESA-N	628.631	3.014	0	1	KGAF	
N=c1[nH]cc([C@H](c2[nH]c(=N)[nH]c2C=CCNC(=O)c2cc(Br)c(Br)[nH]2)[C@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1	2356458171	HFPWHJMMBLRRMI-CABCVRRESA-N	794.101	3.030	0	1	KGAF	
C[C@H]1CC[C@@H]([C@H](C)[C@H]2CC[C@@H]3[C@@H](C[C@@H]4[C@H]3CC(=O)[C@H]3C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]34C)[C@@H]2C)N(C)C1	2356487077	OAWUSFAEJKJJFY-GHPDDHCKSA-N	591.830	3.232	0	1	KGAF	
CC(=CCOc1c2ccoc2cc2oc(=O)ccc12)CC[C@H](OC(=O)C[C@@](O)(CC(=O)O)C(=O)O)C(C)(C)O	2356495492	UFMFBNYHOZFUFD-DCFHFQCYSA-N	546.525	3.008	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](C[C@H]6[C@@H]([C@H](CCCN)c7cnc[nH]7)NC(=O)[C@H]6CO)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC5(CCCC5)[C@@]43C)[C@H]2C1	2356505241	XAPIMCOQJGBCQB-XWDGCPPBSA-N	955.244	3.368	0	1	KGAF	
CC[C@@]1([C@H]2O[C@@H]([C@H]3O[C@](O)(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](C)C[C@@H]3C)C[C@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H]([C@H](C)[C@@H](OC)C(C)C)O3)O2)O1	2356518444	QGGSLDWOWDHKLK-OGZDEKTESA-N	803.040	3.032	0	1	KGAF	
COc1cc([C@H]2OC[C@H]3[C@@H](c4cc(OC)c(O[C@H]5O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)c(OC)c4)OC[C@H]23)cc(OC)c1OC(C)=O	2356687043	BKLUEPLPMYEHOD-FQLHMODPSA-N	790.768	3.183	0	1	KGAF	
CC1=CC=C[C@H](O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@@H](C(C)C)[C@@H](C)C=CC(=O)NCC=C1	2356696840	VWMQPPPXWRFZID-WOVHNISZSA-N	509.603	3.256	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCN1C)C(=O)N[C@H](C(=O)[C@H](O)c1nc(C(=O)N[C@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C	2356714803	KCPIHEYQIBMMLE-HGDNKLHFSA-N	685.888	3.354	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCn3ccnc3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2	2356762648	LILGUANWHZEDKL-LXFBAYGMSA-N	577.682	3.312	0	1	KGAF	
CNC(=O)[C@@H]1[C@H](O)[C@]2(OC)c3c(OC)cc(OC)cc3O[C@]2(c2ccc(OC)cc2)[C@H]1c1ccccc1	2356851661	QIEXTITTWPRODO-LUQUYTNASA-N	505.567	3.363	0	1	KGAF	
COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)c(=O)c2cc1OC	4792650	SEDGWXNYPWSNGT-UHFFFAOYSA-N	528.609	3.150	0	3	KGAF	
CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1F)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl	95601347	HDMQPYABMQUTEH-UNMCSNQZSA-N	528.021	3.271	0	3	KGAF	
CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCc2ccccc2)C(=O)C(=O)N1CCc1ccccc1	199209078	PHBLUEJBFCMCFP-NSOVKSMOSA-N	546.712	3.055	0	3	KGAF	
COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1	3974219	JPGQNHAWHNRZIL-ZIGQODCASA-N	527.522	3.455	0	1	KGAF	
CC(C)(C)[C@@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F	26580266	LNGVSUMAWMVJPO-DFBJGRDBSA-N	605.541	3.473	0	1	KGAF	
Cc1ccc2c(c1Cl)CN(S(=O)(=O)NS(=O)(=O)N1CCc3ccc(C)c(Cl)c3C1)CC2	28245492	DBWSVIPGKDJDLH-UHFFFAOYSA-N	504.461	3.106	0	1	KGAF	
NS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)C2CCCCC2)cc1	29151519	VZVLCXRPEZHWGK-LOSJGSFVSA-N	651.708	3.459	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)C)NC(=O)[C@H]2CCCCN2CC1=O	38377744	PQJZDRMMUWANFJ-GQYGGDPXSA-N	651.849	3.356	0	1	KGAF	
CC[C@H]1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1	43131872	MDFCAWQCJRVYFH-SFHVURJKSA-N	506.482	3.290	0	1	KGAF	
COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCC1)CC2	44404720	DUOSEXDXCYSSSZ-UHFFFAOYSA-N	530.564	3.287	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)c4cc(Cl)ccc4OC)CC3)nc(NC[C@H](C)O)c2cc1OC	82118884	ARECBEWHRKOGCJ-INIZCTEOSA-N	530.025	3.454	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccoc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O	83924244	HQLOFLBDTWVMDC-REBGKHRHSA-N	671.839	3.180	0	1	KGAF	in-vitro
C/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@H](CCCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C	85595299	JCBDWRRBOHDFJS-IHLDYDABSA-N	538.597	3.464	0	1	KGAF	biogenic,in-vitro
CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1	95611151	MULWYLFLHDMZRF-FMRVNVHPSA-N	761.965	3.208	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1	95821072	FZDXLENYXHKFRO-RWYJCYHVSA-N	629.736	3.414	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95824058	LJZXIHRRBJCZJL-GAKIBJFNSA-N	564.104	3.158	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	95832580	KGXPZLJPTXNFCX-LJKQEARRSA-N	569.659	3.258	0	1	KGAF	
CCN(CC)CCCNc1nc(N2CCCN(C(=O)c3ccc4[nH]nnc4c3)CC2)nc2cc(OC)c(OC)cc12	105125687	MWXIFWUOOPZOKK-UHFFFAOYSA-N	561.691	3.415	0	1	KGAF	
CNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4ncccn4)C(=O)O)ccc3[nH]2)n1	140539628	KZOMUJXEAMCVQV-QHCPKHFHSA-N	508.542	3.478	0	1	KGAF	
NCCCC[C@H](NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O	144417561	TYSBKRRVVCMKQG-NSOVKSMOSA-N	558.679	3.402	0	1	KGAF	
CC(=O)c1cn(CC(=O)N2C[C@@](F)(CN)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12	148133548	VRZDHQMNTIYONO-OFVILXPXSA-N	502.949	3.221	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCCC5CCNCC5)CC4)CCC3)CC2)cc1	150597217	PUWISFZBZKJLMA-YALZGCRRSA-N	711.909	3.498	0	1	KGAF	
CC(C)(C)c1cccc(CN[C@H]2C[S@](=O)C[C@@H](Cc3cc(F)c(N)c(O[C@H](CO)C(F)(F)F)c3)[C@@H]2O)c1	169300296	KVJZSBQIJYQMHT-STZPNVHWSA-N	546.627	3.448	0	1	KGAF	
CN(Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	206318383	UDZJLMTVAYRANE-RUZDIDTESA-N	558.567	3.285	0	1	KGAF	
CC1(C)OC[C@]2(C[C@@]34CC[C@@]5(C)[C@@](C)(CCC[C@@]5(C)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]3(C)CC[C@@H]2C4)O1	255197348	AWNLUXIFPWBQFQ-SEVQBSPOSA-N	566.732	3.044	0	1	KGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2O[C@]34CC(=O)O[C@@H](c5ccoc5)[C@]3(C)[C@@H](OC(C)=O)[C@@H](C(=O)[C@H]4C)[C@]12C	255222234	KBFRUTVJXWMSRC-NCACBDPNSA-N	646.686	3.267	0	1	KGAF	
COC(=O)C1=C2[C@]3(O)C[C@H]4C[C@H]5[C@@H]3CC[C@@H](C)N5[C@@]24[C@H]2CC[C@@H](OC(C)=O)[C@@H](OC)[C@@H]2[C@H]1C(=O)Oc1ccccc1	255224089	KUDYWEJATPUNHI-OOHASQQISA-N	565.663	3.041	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NCc3cccnc3)c(=O)cc1[C@@H](NC(C)=O)CC2	504790809	PNWXJHYMFPXKMF-HXOBKFHXSA-N	546.624	3.375	0	1	KGAF	biogenic
CCCCNS(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1	586942883	SAHPVASAROFNQN-UHFFFAOYSA-N	505.449	3.469	0	1	KGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc6c(cc5[nH]4)OCC(=O)N6)cn(C4CC4)c3c2F)C[C@@H](C)N1	587176889	VNBZRMKIFYWZPV-TXEJJXNPSA-N	535.555	3.258	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)([C@@H]2C(=O)[C@@H](O)C[C@@H](O)C2=O)N1	587709906	OPEIHTXFMJNXED-FKUPIGSCSA-N	686.902	3.382	0	1	KGAF	
CCOC(=O)[C@H](Oc1ccc(Cl)cc1)[C@@]1(C)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961788121	QMKQQIDBBYWOCJ-BQUCCUTGSA-N	608.091	3.258	0	1	KGAF	
COCCOc1cc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)c2cc1OCCOC	1857646110	GWVUCXTYNJIWGK-UHFFFAOYSA-N	530.629	3.388	0	1	KGAF	
COc1ncc(-c2ccc3nc[nH]c(=NCCN(C)C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857757901	DMYYGLINJWZGLW-UHFFFAOYSA-N	514.558	3.175	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)C[C@H]3NC[C@@]5(C[C@@H]6CC(=O)N[C@@H]6[C@H](CCCN)c6cnc[nH]6)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@](C)(CO)[C@H]3[C@@]45C3CCCCC3)[C@@H]2C1	2356524148	SDFIYBUDTBIFFI-YXJVYHAQSA-N	966.271	3.492	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356558874	OMVRKRVDDRUXPW-XJSKLWCYSA-N	500.684	3.183	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)NC1=O	2356641207	INHIVBOKYRGIRE-PWTLFHGOSA-N	593.854	3.339	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1CCC[C@H](C=CC=C[C@H](O)C[C@H](OP(=O)(O)O)[C@](O)(C=C[C@@H]2OC(=O)C=C[C@@H]2C)CCN)C1	2356658590	XSMWXXNFIRCGST-FHFMULPPSA-N	599.658	3.230	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)C(=O)NC1CCCCC1	61947763	ZIJFJOAGUVTJFO-YZZKKUAISA-N	500.640	3.229	0	3	KGAF	
COCCN1Cc2cc(C(=O)OC)c3c(c2C1=O)c1ccccc1n3S(=O)(=O)c1ccc(OC)cc1	199733346	NUEVVAPZLIRCJD-UHFFFAOYSA-N	508.552	3.429	0	3	KGAF	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1	787195	JLKQKFBIMFBBCV-RRPNLBNLSA-N	561.082	3.405	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	791024	RLUIUDXFUZTHEN-QTEQDKRBSA-N	536.069	3.274	0	1	KGAF	
CC(C)[C@@H](NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F	3842972	FQHDDGKLQWGBMI-CYBMUJFWSA-N	528.431	3.355	0	1	KGAF	
COC(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5956996	RXSAOJNBTFTUAJ-DQEYMECFSA-N	518.566	3.173	0	1	KGAF	
CC(=O)CCCC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1=O	28758984	HQXHYQIZXOYMFP-VVFBEHOQSA-N	573.694	3.013	0	1	KGAF	
CO[C@@H]1[C@H](OC(=O)c2nc[nH]c2C)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C	29396471	DEYGWLUFPIVBEH-UUUUBVMTSA-N	593.589	3.206	0	1	KGAF	
CCCCCNC(=O)[C@@H](Cc1ccc(N2CCCCC2)c(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c1)NC(C)=O	43014355	JDSMCQNNQNCZGW-HSZRJFAPSA-N	566.655	3.478	0	1	KGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](CN1CC2)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1	58655396	BENLNNHVUOCUNH-DMJCMNNJSA-N	510.587	3.275	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNCC(C)(C)C)ccc32)cc1	71341417	DPOWGCZOKVGFCN-CLJLJLNGSA-N	540.730	3.204	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82199272	CIVOVLQNKXJMFN-IRLDBZIGSA-N	500.592	3.437	0	1	KGAF	
CC(C)C[C@H](CN1CC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccncc2)C1)NC(=O)OCc1ccccc1	95596948	YCGCXDDZHQMZQY-PFBJBMPXSA-N	581.714	3.433	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C	95687054	WOWAHTGQMAVLEM-RNHFSVANSA-N	546.690	3.411	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)O3)cc1	95750219	LRVBMWIPYPVUEO-XTGAJNFRSA-N	639.837	3.483	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O	95754576	GUUSTFSMUQQLLJ-WWMYMODYSA-N	591.674	3.499	0	1	KGAF	
CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCCCCCc3ccccc3)O[C@H](C(=O)O)[C@](O)(C(=O)O)[C@]1(C(=O)O)O2	100735210	NQKZCOPOYQXZLY-ZVBDBOBGSA-N	608.681	3.154	0	1	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2	104450671	MZYKIOFVMPUVCK-NAKRPHOHSA-N	581.710	3.336	0	1	KGAF	
CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C2)cc1	104589144	RVSRYBAUMMLXLE-PVHODMMVSA-N	551.684	3.380	0	1	KGAF	
CC(C)(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1	148747501	ZWPQDFIUWICJNK-IRLDBZIGSA-N	620.555	3.211	0	1	KGAF	
CN(CC(=O)NC1CN(C2CCC(O)(c3nccs3)CC2)C1)c1ncnc2ccc(C(F)(F)F)cc12	149153644	YYNKWWMSCQAERL-UHFFFAOYSA-N	520.581	3.172	0	1	KGAF	
Nc1nc(O)c2ncn([C@@H]3C=C[C@H](OC[P@](=O)(O)O[P@](=O)(O)C(Br)(Br)[P@](=O)(O)O[P@](=O)(O)CO[C@H]4C=C[C@H](n5cnc6c(O)nc(N)nc65)C4)C3)c2n1	194922186	XSBMBLMLBMCCAC-CRWXNKLISA-N	952.237	3.105	0	1	KGAF	
CC(=O)Nc1ccc(CN[C@H]2C[C@@H](N(C)C)CC[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	195089664	GXMWJFIHTJCCIL-VXNXHJTFSA-N	533.595	3.151	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@H]4C	255280440	XHJIRIRXDDQJLC-REXXSORXSA-N	851.855	3.042	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)CCCc4ccc([N+](=O)[O-])cc4)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	299879284	KLZYIDKFYJCHRO-NFBKMPQASA-N	591.669	3.354	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	299880000	LPJSVEKCYWVVRT-QUKDMSEQSA-N	531.694	3.393	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)CC1	586925684	JCUSBJLZMSJZAC-UHFFFAOYSA-N	597.738	3.153	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccnc(Br)c4[nH]3)cccc12	586936639	QEGDNSXHNQPVGH-KRWDZBQOSA-N	559.494	3.222	0	1	KGAF	
COC(=O)c1cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c(F)c1Nc1ccccc1	586941256	IJWKPMADRKLIGE-UHFFFAOYSA-N	512.519	3.482	0	1	KGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3nn(CC(=O)O)cc3I)[nH]c12	587186391	VEXDZUZPBCMBNW-UHFFFAOYSA-N	610.351	3.087	0	1	KGAF	
O=C(CC(=O)OC[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)Nc1ccc(Cl)cc1	587284354	FYSDGPQWZOPZAC-SYXYOYAQSA-N	748.137	3.017	0	1	KGAF	
CCC[C@]1(c2cc(Br)ccc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289478	FDGWKDDDQGMKSW-CVIZDBQZSA-N	661.473	3.493	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1ccc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1)C(=O)O	587294121	DJSUNXWKLMULQX-WNVHLIFSSA-N	785.799	3.360	0	1	KGAF	
COC(=O)c1ccc(COc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587305385	DUZUZHMVEVVLMT-COBYIGCBSA-N	686.666	3.003	0	1	KGAF	
Cc1ccc2c(c1C)Oc1c(CC(=O)O)cccc1[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316435	QRKZVURPHDJFGW-SHQGSTKLSA-N	698.677	3.189	0	1	KGAF	
O=Cc1sc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Br)c1Br	587316439	WKBOGSMWOSPYMQ-WOEUTAFASA-N	714.337	3.036	0	1	KGAF	
CCc1cc2c(cc1O)OC=C(c1nc(C)cs1)[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587319427	WCNFERPFPDHJKV-JLJSDRHTSA-N	703.722	3.258	0	1	KGAF	
COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1	587361529	ZGJDAIMBTKCONZ-RITMZCFWSA-N	658.631	3.407	0	1	KGAF	
Cc1c([C@@]2(c3cnn(C)c3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc(S(C)(=O)=O)c1C1=CCON1	587606663	IPCZNLCJQFNFOA-SVEHJYQDSA-N	575.599	3.324	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@@]2(CN1C(=O)c1ccccc1)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C	963062444	CWUHNINMNOWOHG-SZCPQSNTSA-N	649.697	3.238	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12CC(=O)N(c1cccc(Cl)c1)N=C2C(=O)O	963141857	LCBMPRVVEMXQQP-FPTDNZKUSA-N	520.951	3.116	0	1	KGAF	
Cn1cc2c(nc(=NC(=O)Nc3ccc(CC(=O)NCCCC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)[nH]1	1772581554	OIQIWYIQBQXEQV-UHFFFAOYSA-N	573.614	3.118	0	1	KGAF	
COc1cc(Nc2nc(C3=CCN(C(=O)c4ccco4)CC3)nc(N3CCOCC3)n2)cc(OC)c1OC	1772606426	FLQPGOVYHNAIIN-UHFFFAOYSA-N	522.562	3.000	0	1	KGAF	
CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCCN)o2)C1=O	1857541872	GXLOCJGZARVHFG-QNGOZBTKSA-N	573.697	3.333	0	1	KGAF	
COc1nn(C)cc1C(=O)Nc1cnc(C)cc1N1CCC(S(=O)(=O)c2ccc(F)cc2F)CC1	1857554692	IGISUTVXBSWMMT-UHFFFAOYSA-N	505.547	3.105	0	1	KGAF	
CCOC(=O)CNC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1	1857648830	DJQIAKGNKHGCRJ-XVTQMYCESA-N	598.100	3.416	0	1	KGAF	
C[C@@H](OC(=O)COCc1ccccc1)[C@H](NC(=O)c1ccccc1O)C(=O)NCCCC(=O)OCc1ccccc1	1857770271	ZQHJAVVNVKKUST-MNNSJKJDSA-N	562.619	3.279	0	1	KGAF	
CCC=CCC=CC[C@H](O)[C@H](C=CC=CC=CCC=CCCC(=O)O)SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O	2356340398	NWYKIASJHFGEAN-WKAQUBQDSA-N	649.807	3.109	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C[C@@]34O[C@]5(C)O[C@]6([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)([C@H](OC(C)=O)c7ccoc7)[C@H]7C(=C(O)C(C)C)C(=O)O[C@@H]([C@]76O5)[C@]3(OC(C)=O)[C@@H]2OC(C)=O)[C@@]14COC(C)=O	2356460538	ZJODDJRKMLLYCL-FKPUEIIJSA-N	930.906	3.144	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	2356498804	JRJAIEUKNMBXJY-JJGHIFFPSA-N	736.940	3.274	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)N[C@H](Cc2ccc(OCC=C(C)C)cc2)C(=O)N(C)[C@H](C)C(=O)O[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(=O)N1C	2356515478	QETFLADPCPUPIM-OEEQZISUSA-N	759.945	3.443	0	1	KGAF	
COc1cc(C[C@H](CO)[C@@H](O)C[C@H](CCc2ccc(O)c(OC3CCCCC3)c2)OCO)cc(OCO)c1O	2356573872	CWOCGZQEOFTZSV-VTZPFEBOSA-N	550.645	3.016	0	1	KGAF	
COC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356637336	PVNPBACMRJZWEH-YJGRUCBDSA-N	583.682	3.367	0	1	KGAF	
COc1cc([C@H](CCCO)CC(=O)C[C@H](CCc2ccc(O)c(OCCO)c2)OC(C)=O)ccc1O	2356740441	IPVHJSIDJUSMQF-OFNKIYASSA-N	504.576	3.247	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]([C@H](CO)c2cccc(O)c2)c2cc[nH]c(=N)c2CC[C@H](CC2=CN[C](N)C=C2)[C@@]1(C)O3	2356864168	NZCTWHUHLUPETD-HLKDTPIHSA-N	765.840	3.400	0	1	KGAF	
COC(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	5957518	UYAHRKPRJYGHTE-DQEYMECFSA-N	534.565	3.021	0	1	KGAF	
CCCCOC(=O)NCC(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C)C(C)C	26936845	AWUGNEDKKQRJIG-HJOGWXRNSA-N	610.699	3.312	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@H](CCCCNc3nccc4ccccc34)C2)C(=O)O)c(C)c1	27313269	XJVKHCQPUZNFDV-DHLKQENFSA-N	581.695	3.435	0	1	KGAF	
CCOCC(=O)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1	28002356	RALSSEKCMJNMAN-UHFFFAOYSA-N	530.643	3.119	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2nc(NCCN3CCCC3)oc2c1	28522575	WCTFVDBKGWDBED-DNGPENNUSA-N	685.844	3.442	0	1	KGAF	
CCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1	42875383	UPOAXARIYGASML-PAXLWEDBSA-N	557.120	3.441	0	1	KGAF	
COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCN2C(=O)c3ccccc3C2=O)c1OC	45210025	UNYVGLVYRSDJKK-UHFFFAOYSA-N	505.575	3.484	0	1	KGAF	
CC(=O)N1CC(=O)[C@@H](NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C1	49867231	XQJKOFKOHOLQKZ-FIXSFTCYSA-N	585.620	3.373	0	1	KGAF	
O=C(C[C@H]1CCNC[C@H]1Cc1cc(-c2ccccn2)on1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	50631789	DBKPDLLBLWIVNN-WOJBJXKFSA-N	500.603	3.402	0	1	KGAF	biogenic
CN(C)CCN1CCN(c2nc(NCCc3ccc(F)cc3)nc(NCCc3ccc(F)cc3)n2)CC1	73197190	BMAVRMFAHFSTPE-UHFFFAOYSA-N	510.637	3.143	0	1	KGAF	
COc1cc2nc(N3CCC(CNC(=O)c4ccncc4)CC3)nc(NCCCn3ccnc3)c2cc1OC	82119407	WLOOTONCPCZUPF-UHFFFAOYSA-N	530.633	3.387	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1	82235418	HALQNRRZCJWAJS-FTJBHMTQSA-N	506.647	3.090	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95846126	LWKACWSSJQZAMU-LJKQEARRSA-N	582.654	3.164	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95862214	IBLZDUIGNNNWTP-KYTVRQNUSA-N	553.656	3.102	0	1	KGAF	
COC(=O)C[C@@H]1C(=O)CC[C@H](Cc2cc(F)ccc2OC)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1	96170409	MQSNDDYZXYBTTJ-AUUYWEPGSA-N	511.955	3.159	0	1	KGAF	
O=C(CNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C1CCCCC1)c1nc2ccccc2o1	96908192	LKOAWYJFBCLHLF-IRLDBZIGSA-N	523.611	3.150	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	100829558	ZOUJKJNUAOXJGL-YNGRDUFDSA-N	650.850	3.001	0	1	KGAF	endogenous,in-man
O=C(Nc1ccc(-c2nc(N3[C@H]4CC[C@@H]3COC4)nc(N3[C@@H]4CC[C@@H]3COC4)n2)cc1)Nc1ccc(N2CCNCC2)cc1	101335761	OLSXUWDWUPKCRO-HPQIJTKRSA-N	597.724	3.327	0	1	KGAF	
COc1c(C(=O)N(C)c2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C	116448424	FMCZNSNFBLYZOX-UHFFFAOYSA-N	502.593	3.087	0	1	KGAF	
COc1ccc(OC)c(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1	118799927	XTGNQKHWIUKFEB-UHFFFAOYSA-N	541.616	3.460	0	1	KGAF	
O=C(c1cnc2ccccc2c1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1	148346034	OWCKFGBXLCCFAE-UHFFFAOYSA-N	526.572	3.004	0	1	KGAF	
CC/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O	169622470	WFGNMSCJASVFQK-HMTOEXNWSA-N	975.886	3.142	0	1	KGAF	
COCCOc1ncccc1[C@@H]1[C@@H](C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1	169696497	ILHBUXWHWVJBHQ-FCHUYYIVSA-N	504.543	3.498	0	1	KGAF	
CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C	257465700	KNWLTQIEQCDNSD-LOIKEKNRSA-N	534.701	3.379	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cc(OC)ccc2OC)C1	299874702	BVEWNDLBXNATQI-UZKOGDIHSA-N	519.639	3.229	0	1	KGAF	
Cc1c(Br)cnc2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc12	587040422	LCQGKXGXEWVHQO-FPXQBCRKSA-N	538.516	3.041	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)nccc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203605	FTDWORAKWYBUOR-KNPMLNIMSA-N	546.628	3.288	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(C2CCCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311426	SBRZTROQGXYBLK-QVOCDDILSA-N	604.652	3.372	0	1	KGAF	
CCCCC1(CCCC)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311483	TUCWULAQORSHKY-AORZZVSMSA-N	558.624	3.015	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12CCCCc1cc(C(=O)O)ccc12	961947128	BXSQDPKMVQKIAQ-HPSLPFNASA-N	555.631	3.046	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC(=O)O)CC4)cn3)nc2n(C2CCCC2)c1=O	1772576169	RRVRDIRGEIKIJP-UHFFFAOYSA-N	519.606	3.153	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@@H](C(=O)N[C@H](C)[C@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(OCc3ncccn3)cc12	1772633879	LOJBCJLLPUCZPJ-CRJSMJBVSA-N	571.465	3.296	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)[C@@H](C)CC)[C@@]34O[C@]2(O)[C@@](C)([C@@H](CC(=O)OC)C1(C)C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1C1=C[C@@H](O)OC1=O	1772635183	VLQOELLWPODHPB-WDCQDWMJSA-N	702.794	3.285	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@]2(C(=O)OC)c2cc3c(cc2OC)N(C=O)[C@H]2[C@@]34CCN3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@@]2(O)C(=O)OC)C1	2356307136	YXKBNSAJKBWNLZ-UKUHGZLGSA-N	810.945	3.127	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](C[C@@H]6[C@H]([C@H](CC[C@H](N)O)c7cnc[nH]7)NC(=O)C67CCCC7)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1	2356372869	NWZBCHHPMXZSIK-GYIATGSTSA-N	941.217	3.468	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](C[C@@H]6[C@H]([C@H](CC[C@H](N)O)c7cnc[nH]7)NC(=O)C67CCCC7)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1	2356372871	NWZBCHHPMXZSIK-UWYFDKPVSA-N	941.217	3.468	0	1	KGAF	
CC(=CC=CC=CC=CC=CC=C[C@@H]1N=C(C=Cc2ccc[nH]2)O[C@@H]1C)C(=O)N[C@@H](CC(N)=O)C(=O)O	2356446413	IYJBOHVRSOTPCF-NHTMILBNSA-N	504.587	3.386	0	1	KGAF	
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@H](C4(c5ccccc5O)CCCCC4)C(CCCO)=C[C@@]32C(=O)O)ccc1O	2356479522	SXTHJILKYISLOL-FHGFEFJNSA-N	897.975	3.376	0	1	KGAF	
COC(=O)C1=C2CC[C@H]3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)[C@@H]2CC[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356517788	USJADHPCIDKVQY-VGBWZMEHSA-N	690.695	3.032	0	1	KGAF	
C[C@@H]1O[C@H](O)[C@H](O)[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)O)OC[C@H](O)[C@@H]2O)[C@H]1O	2356531049	YDIVEUDWEUCRME-RNFPVUGPSA-N	736.940	3.274	0	1	KGAF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H](O[C@H]3O[C@H](CO)[C@H](OC(C)=O)[C@@H](O)[C@@H]3O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@@H]4[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)C1(C)C	2356556784	ORSAQZNKGQGVFO-INYUBJFFSA-N	738.956	3.242	0	1	KGAF	
COc1ccc(C(=O)Nc2nc3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]3CC(=O)NC2CC2)cc1	2356772951	MTNNJCRLYSVDIU-HIVBJYCDSA-N	513.660	3.488	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2c(Br)[nH]c3ccc(O)cc23)NC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](C)NC1=O)C(=O)O	2356781495	IRQKCNXTPLZHBI-VQRCXYLSSA-N	877.879	3.039	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)C[C@]2(C)[C@H](CC[C@H](C)[C@@]23Cc2c(O)cc4c(c2O3)CN([C@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C	2356837355	LJNMHPFLAKKPEX-YBQKQMCCSA-N	573.639	3.115	0	1	KGAF	
C[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1NC(=O)Cc1ccccc1	2356839743	LXPNBOVHJXILAR-OYBJAOPISA-N	688.785	3.068	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Cc3ccccc3)c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	66136334	WISUSZOJCPMWOF-DCLXLUIPSA-N	571.721	3.470	0	3	KGAF	
CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1	72135659	DBKYOJMJYGDGAF-MHZLTWQESA-N	567.712	3.297	0	3	KGAF	
O=C1N[C@H](Cc2c[nH]c3c([C@]45C[C@@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)cccc23)C(=O)N[C@H]1Cc1ccccc1	257381682	AWMBNXCUMNOLQI-FCXHKKDSSA-N	664.766	3.316	0	3	KGAF	
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	5553924	LXWLOFYIORKNSA-RARAAEFVSA-N	622.708	3.148	0	1	KGAF	
CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@H]1C	8035556	BSNPSCNZVCCRLH-WVFOERFLSA-N	543.657	3.468	0	1	KGAF	
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	15955256	GOMJZVKTHZVSTF-PKTZIBPZSA-N	528.650	3.458	0	1	KGAF	biogenic
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)Oc3ccccc3)CC2)c1	26836425	WXGVLBLPMZPYCV-NDEPHWFRSA-N	585.686	3.357	0	1	KGAF	
O=S(=O)(N[C@H](Cc1ccc([C@H]2CC(O)=NS2(=O)=O)cc1)C1=NC[C@@H](Cc2ccccc2)N1)c1cccc(F)c1	28977583	GHZZKDIRNWVGOA-QLBJFCOMSA-N	570.668	3.059	0	1	KGAF	
Cc1cc2c(c(O)c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1C)O3)C(=O)C[C@@](C)([C@@H]1OC(=O)C[C@H]1O)O2	49695570	YSURVZRGQKOUAG-QXBVHLSASA-N	566.559	3.149	0	1	KGAF	in-vivo
COc1cc(OC)cc([C@@H](CNc2nc(Nc3ccccc3)nc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2)c1	49777616	BPNMKPHMQGZYIM-AUZAOMBPSA-N	598.660	3.443	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@H]([C@H]4CC[C@@H]3C4)N(Cc3cccc(F)c3F)C1=O)N2	53218964	KQWSBCPJAUWKHF-ZANUSACKSA-N	578.619	3.118	0	1	KGAF	
N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)cc1	66113603	LDLTYJDBPIZPNW-FCHUYYIVSA-N	533.444	3.300	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1	82235357	NNLRJUCFTXPYFH-DQEYMECFSA-N	524.687	3.000	0	1	KGAF	
C/C=C(\C)[C@H]1OC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C	95561335	JUJXAYASADIXIM-UZWZGVIJSA-N	826.045	3.238	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1cncnc1	95701095	CGOCMQHCURDBDJ-UMEGOILYSA-N	500.665	3.335	0	1	KGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95716486	RGTYKWUUEJZRMQ-YOSAUDMPSA-N	503.665	3.482	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95821751	DMUNWDRJYSJGNH-SYZUXVNWSA-N	633.764	3.405	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O	95849043	MPBVMMWROKAOHT-OHUGHZGNSA-N	607.776	3.019	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H](C(N)=O)C1)[C@@H](C)CC	96300145	YHZGEJWBKIOHAE-FBSZQHAUSA-N	735.883	3.071	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	104368245	NVUBBMLQKYXZNC-WDNCENIBSA-N	543.064	3.347	0	1	KGAF	
Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCCOCCN2CCNCC2)co1	104945639	GHENNTMBRHHEOV-AREMUKBSSA-N	552.697	3.147	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1	169320619	PHGDNPOOFYBGFL-YRONLUHRSA-N	797.991	3.221	0	1	KGAF	
N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccc(F)cc3)nc(N3CCCCS3(=O)=O)c3cccnc23)CC1	254134627	LNHVDGNAKJARCL-MXVIHJGJSA-N	526.638	3.311	0	1	KGAF	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)C)C[C@@H](C)C(=O)C=C[C@]2(C)O[C@H]2[C@@H]1C	299811961	HSUOMAAHVNOZIB-LCTNDJCPSA-N	610.833	3.033	0	1	KGAF	
CC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1	299858514	DQCLUQFCIFFFCW-GCWKJIDRSA-N	694.893	3.362	0	1	KGAF	
O=C(O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2	473086248	BGZNIXFHOSDNBY-ZETCQYMHSA-N	520.203	3.087	0	1	KGAF	
Cc1[nH]c2ccc(Cl)cc2c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286185	PHSFJHCRYQYMKY-SYDOKRSASA-N	610.015	3.080	0	1	KGAF	
C[C@@H]1CSc2ccc(Br)cc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318116	GHXUJNBINUSLJE-ORKLNTJISA-N	673.534	3.296	0	1	KGAF	
CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2sccc2S1(=O)=O	587615901	ZUWLBETVVBXZOI-VAPDBKPJSA-N	549.586	3.347	0	1	KGAF	
CC(C)N1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3ncc4ccccc4c3=O)CCO2)C1=O	618017504	LSEAZTDHPMFCPB-PMERELPUSA-N	532.641	3.037	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1c(C)cccc1Cl	961786037	OXZMIWXFMVXROY-KYPHJKQUSA-N	506.002	3.429	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3cccs3)c3ccsc3CCN2Cc2cccnc2)c1C(=O)OC	963018563	WYOVJBBOTODDQW-DEOSSOPVSA-N	509.613	3.371	0	1	KGAF	
COc1cnc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1	1857580047	LNCIZZAJIFZGNW-OCCSQVGLSA-N	509.920	3.407	0	1	KGAF	
COc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C[C@H]3CCOC3)CCN2C(=O)n2c(C)nc3cncnc32)[nH]1	1911582875	DLEBMIMBQXTIRL-CLOONOSVSA-N	553.627	3.445	0	1	KGAF	
COc1ccc(S(=O)(=O)N(Cc2ccccc2CN([C@H](C)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)C(=O)O)cc1	1911583356	HTAPIMRLIHBYTM-WOJBJXKFSA-N	620.702	3.032	0	1	KGAF	
O=C(NCc1ccc(OCc2ccc(-c3nn[nH]n3)cc2)cc1)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1	1911585316	BTYIOVIPZXKUPY-DEOSSOPVSA-N	500.534	3.392	0	1	KGAF	
C[C@@H]1O[C@H](OC(=O)[C@]23CCC(C)(C)[C@H](O)[C@@H]2C2=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]2(C)CC3)[C@H](O)[C@H](O)[C@H]1O	2356390977	NYDXNTGDGHLJKP-LZMCOOIISA-N	634.851	3.461	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@@H](OC(=O)C[C@H](N)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	2356741887	YNAFMBLTFSPCAE-UPVAQBLBSA-N	733.811	3.294	0	1	KGAF	
COCCNC(=O)[C@@H](CCSC)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356762442	YCLRXILNNZIFNM-JTHBVZDNSA-N	573.712	3.159	0	1	KGAF	
CNC(=O)[C@@H]1[C@H](O)[C@]2(OC)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1	2356851658	QIEXTITTWPRODO-CRIZKJNKSA-N	505.567	3.363	0	1	KGAF	
Cc1cc(C)cc(C2=C3N=CC=C3CN2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H]([C@H](O)OC(=O)[C@H](C(=O)O)[C@@H](CCO)NC3CCCC3)[C@H](O)[C@H]2O)c1	2356870134	XNPARJKKSLEDIJ-GQFURKGFSA-N	867.905	3.449	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	755895	LARNXNDLKDNPLS-PXJZQJOASA-N	562.711	3.412	0	1	KGAF	
NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1	13587805	MAGRLZJKAKKHGG-HSZRJFAPSA-N	501.075	3.197	0	1	KGAF	
O=C(CN1CC[C@@H](NS(=O)(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1	13804543	LGIFDRMRYOXUCN-XSBVVTFOSA-N	522.646	3.031	0	1	KGAF	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2	15957995	BLTYSATYRVZWPM-FZYNUTEISA-N	506.518	3.064	0	1	KGAF	biogenic
CCOC(=O)c1ccc(NC(=O)NCc2ccn(-c3cc4c(cc3C(F)(F)F)[nH]c(=O)c(=O)n4CC(=O)O)c2)cc1	26498944	WYJNVGSFRNBGEH-UHFFFAOYSA-N	573.484	3.082	0	1	KGAF	
CO[C@H](C[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]1O)[C@@H](C)Cc1csc(C)n1	26818856	UOURIRGVVRCVHL-OVGFHJJVSA-N	527.724	3.471	0	1	KGAF	
COc1ccc([C@@](C)(O)[C@@]2(O)c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1OC	43152161	ZQTQGFLZJSEUJI-NMXLLAFYSA-N	594.613	3.488	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](O)[C@](C)([C@H]4C[C@H](O)O[C@H]5C[C@@H](C6=CCOC6=O)C(C)=C5[C@]14C)[C@@H]23	49777274	OVOJZOGJIHRBMM-GKMUKERHSA-N	600.705	3.151	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1Br	49803989	HZMWOBKENUFMCQ-RRQOXVJISA-N	623.191	3.178	0	1	KGAF	
COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(-n3cnn(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)c3=O)cc2)c1	72179309	ALDREGIOXGQGRA-SHZPJRIYSA-N	603.586	3.161	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1N)C(=O)c1ccccc1	82213164	GJSJZSFSYFVXPL-AZGAKELHSA-N	506.647	3.224	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN	82236183	NEHPFTPNQVFAAQ-RRPNLBNLSA-N	537.705	3.129	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O	95848871	CMHMYLCTORARHT-VVBPWWLESA-N	572.606	3.461	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2	95901239	SYKSVSITXQFCEU-UTMJBXDJSA-N	523.586	3.180	0	1	KGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C(C)=C[C@@]3(OC(C)=O)C[C@@H]2C)CC1	101177483	MGMRQABEGQLUFM-UNNXGENLSA-N	509.647	3.116	0	1	KGAF	
CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(O)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1	103248741	ZDIKOLMINUXGSX-UHFFFAOYSA-N	519.587	3.373	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	104612189	TWMAMHFDSQJIDB-FXVJXKIMSA-N	555.672	3.021	0	1	KGAF	
N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cnc(C(F)(F)F)cn3)CC2)C1	118803116	IWEBPQGVVUAHKX-UHFFFAOYSA-N	535.534	3.465	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150521242	JIDCQMLFDUZVGM-LNWSHRPOSA-N	908.151	3.229	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	162094579	FROKIRQRFMVARI-DSPBQVBWSA-N	650.419	3.476	0	1	KGAF	
O=C(Cc1ccccc1)NC1CCN(c2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)CC1	169351218	MWHVENCCJCTGNP-LJAQVGFWSA-N	503.643	3.078	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H]1CCC[C@H]1C(N)=O)[C@@H](C)CC	169685631	SGDAUSXMFBMTLE-MNVMPCQBSA-N	735.883	3.117	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)CC1	169703421	IHJNFDCCTTWUPQ-UHFFFAOYSA-N	509.650	3.413	0	1	KGAF	
CO[C@H]1/C=C\C=C(\C)C(=O)Nc2cc(O)c(NC(=O)C(C)=O)c(c2O)/C=C(\C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O	169718251	PGMXVLZIICQVSQ-ZYQJSGPGSA-N	615.680	3.311	0	1	KGAF	
NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(Cl)c3)cn2CCN2CCCC2)CC1	219749083	IVDPKGQKEFWOHL-UHFFFAOYSA-N	513.021	3.294	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)nc3c2C(=O)N(C2CCN(C)CC2)CC(C)(C)O3)cc1	225319899	XJKMBKQEPRHBDB-ZRZAMGCNSA-N	563.703	3.360	0	1	KGAF	
CC(C)C[C@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	238745104	TVUQUDJOLFMOKT-QHTYGNNJSA-N	534.701	3.379	0	1	KGAF	
COc1cc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1OC	299864516	RPDKYTLXISFZSC-UHFFFAOYSA-N	523.565	3.316	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	299879999	LPJSVEKCYWVVRT-CPPMQADQSA-N	531.694	3.393	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Br)ccc2N2CCCCC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281257	BSVGYXWPMLJHDV-NSBDNBHFSA-N	684.536	3.390	0	1	KGAF	
C[C@@]1(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288946	MRLZPKHAIDKLMY-AWPCJQOBSA-N	696.027	3.356	0	1	KGAF	
COC(=O)c1cc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1ccccc1	587309377	XVGVBLNFGKSMSX-AIPRJJQSSA-N	700.693	3.177	0	1	KGAF	
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)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	653731210	JQUVTWGPSHKUJJ-RZVNMNDVSA-N	638.883	3.296	0	1	KGAF	
CC(C)c1nn(C)c2c1[C@@]1(C=C3[C@H](CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)C[C@H]5[C@H](C)C(=O)O[C@@H]5C)CC[C@@]34O)[C@@]3(C)C[C@H](O)[C@H](O)C[C@@H]13)NCC2	962923923	ZGAOPULQKLKPIX-BBIGHFCBSA-N	669.904	3.220	0	1	KGAF	
CC[C@H]1OC=C[C@@]2(C1=O)c1ccccc1C[C@@H](C(=O)O)N2C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962968763	MMMSUXCZKLCISE-DLMMTHHKSA-N	525.941	3.386	0	1	KGAF	
CO[C@H](C)C(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2C1	1772621418	RDXSNOSVIFKOPG-CQSZACIVSA-N	511.520	3.399	0	1	KGAF	
C[C@@H]1CN(C)CCN1C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1	1772629366	FYXNBOINNYMLTN-OAHLLOKOSA-N	558.977	3.262	0	1	KGAF	
O=C(Cc1ccccc1)Nc1nnc(N2CC[C@H](CN=c3[nH]nc(NC(=O)Cc4ccccc4)s3)C2)s1	1857571814	LQZZAPPZBNMHEU-LJQANCHMSA-N	534.671	3.112	0	1	KGAF	
N=c1[nH][nH]c2c1CN(C1=Nc3c(C(N)=O)cccc3[C@@H](NCc3c(F)cccc3C(F)(F)F)N1)C21CCC1	1857641479	GARMIBUUICCQKI-QFIPXVFZSA-N	528.514	3.353	0	1	KGAF	
Cc1cc(Cl)c(N2C[C@H](C)CN(CC(=O)NC3[C@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)S2(=O)=O)c(Cl)c1	1911585190	PYBGYWMYPIUGHN-SEKWGPFCSA-N	543.517	3.101	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C1)C1=CC[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]1(C)C[C@H]2O	2356380924	VUBCDVLKKVVOTB-RCIIRLEZSA-N	634.851	3.463	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O	2356388219	XAIMRQJRAHWSLF-KIDDEBEHSA-N	569.655	3.279	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]74)[C@H](O)C[C@@]65C)C3(C)C)[C@@H]2O)[C@H]1O	2356478933	YGWYQVBEZHDKGO-HHAKRHFKSA-N	807.031	3.375	0	1	KGAF	
COc1cc([C@@H]2Oc3ccc(C=CC(=O)NCCc4ccc(O)cc4)cc3O[C@@H]2CO)cc(OC)c1O	2356538542	IGDCFSHZJNAISI-NAKRPHOHSA-N	507.539	3.361	0	1	KGAF	
CCCCC[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)c1ccccc1	2356561492	FTJJUOYUUFABMY-KMHHWSLHSA-N	554.596	3.358	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)C=CNC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]21	2356600857	CDQIHKYZYILDAS-SLUQFKRBSA-N	647.817	3.037	0	1	KGAF	
CO[C@H]1C[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(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)c5ccccc5)[C@@]5(C)[C@@]6(O)CC[C@]5(O)[C@H](C)O)C4)O[C@@H]3C)C[C@@H]2OC)O[C@H](C)[C@@H]1O	2356639895	IGPQJJFEKKAFBQ-HKLOWZASSA-N	905.088	3.439	0	1	KGAF	
Cc1ccc2c(c1)[C@]1([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccccc34)C[C@@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@@H]1N2	2356723470	KHGFVCRXADLUMT-BGDJRFDPSA-N	678.793	3.358	0	1	KGAF	
CNC[C@@H]1CCN(C(=N)NC2CCCCC2)C[C@@]12[C@H]1CC[C@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1	2356818629	DUURFHCNXICHSE-VVIGCLOHSA-N	526.722	3.447	0	1	KGAF	
O=C(O)CCC(=O)N1N/C(=C2/C(=O)N=c3ccc(Cl)cc3=C2c2ccccc2)C[C@@H]1c1cccs1	103761592	XZFNBRCUDDJXPO-GBDYGOOCSA-N	505.983	3.357	0	3	KGAF	
O=C(CS(=O)(=O)c1ccccc1)N[C@@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1	25189867	QXEKCXVZLXCGET-KOSHJBKYSA-N	521.570	3.008	0	1	KGAF	biogenic
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3cc(CO)cnc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O	27075405	HGLNUSNAKTZJGO-CHMNPMIDSA-N	683.850	3.105	0	1	KGAF	
CCOC(=O)CC[C@H](NC(=O)[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(C(=N)N)cc1)C(=O)OCC	28475117	MUJDZSIHCAAALW-SVBPBHIXSA-N	657.724	3.085	0	1	KGAF	
C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccn2)cc1	28898255	XOGONVHELNXUGU-AWEZNQCLSA-N	515.034	3.011	0	1	KGAF	
C[C@@H](NC(=O)c1cnn(-c2ccc(C(F)(F)F)cc2)c1N)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	29544383	NHJKHRAHADADEK-MCMMXHMISA-N	521.450	3.049	0	1	KGAF	
CCOC(=O)c1ccc(/C=C/C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1	29549812	LBDAYFJGNYYDOE-YIIGVSCRSA-N	567.605	3.281	0	1	KGAF	
CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)O[C@H](Cc1ccc(C(=N)N)cc1)C(=O)N2C	40401114	DZCOUWHIWPGGDX-XMMPIXPASA-N	500.555	3.033	0	1	KGAF	
COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)Cn1ccnc1)CC2	44405179	VTRPSKIFOIGMRA-UHFFFAOYSA-N	541.547	3.478	0	1	KGAF	
CN1CCCN(c2cc(N3CCOCC3)cn3c(=O)c(O)c(-c4ncc(Cc5ccc(F)cc5)s4)nc23)C1=O	58583036	VZGYVPGZXYUAIU-UHFFFAOYSA-N	550.616	3.352	0	1	KGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(OC(C)=O)C=C(C)[C@@H]3[C@@H](C)C2)CC1	59062694	MGMRQABEGQLUFM-NUAALLDYSA-N	509.647	3.116	0	1	KGAF	
O=C(NCCN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)[C@@H]1C[C@H]1c1ccccc1	72139858	SZYKHOATMDIEMC-VQTJNVASSA-N	530.410	3.491	0	1	KGAF	
CNC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	82182027	PUJKBNOTWKVZPS-RUZDIDTESA-N	537.661	3.081	0	1	KGAF	
CC(=O)OC[C@@]12Cc3ccc(C)c(O)c3[C@]1(C)[C@@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@H]2OC(C)=O	82185673	YAOAPRDDGPBSKP-GTFMBRODSA-N	652.693	3.095	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1C[C@@H](SC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	95612843	PDBXLGLAXAMACN-BRCFEPQNSA-N	760.999	3.200	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C	95687905	HBGRBISSXVZFFG-XLNZFTOWSA-N	512.607	3.310	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1	95701535	DQXOTYCHMPVTOU-VKIDHGPPSA-N	569.680	3.307	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](C(C)=O)C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12OC(C)=O)[C@H]3OC(C)=O	103185652	WVWVJGIPGMPSOS-WCDBNCKDSA-N	544.597	3.190	0	1	KGAF	
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CC(=O)O[C@@H]1[C@H](O)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H](OC=Cc4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@@H]3O	2356581562	ARGRMSPVIYUNLK-LVOLFNOWSA-N	566.647	3.260	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@]34O[C@@]2(O)[C@]1(C)[C@@H]3CC[C@@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	2356672217	AOUYWWJPLUTFAB-GUGYSAGXSA-N	586.634	3.396	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]34C[C@@]35CC[C@@]3(C)[C@H]([C@@H](C)CCC=C(C)CO)[C@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)[C@@H](O)[C@H](O)[C@H]1O	2356739551	JGDWBSJNGPNYBL-OJBRTOISSA-N	678.904	3.478	0	1	KGAF	
CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C	15953078	KYZZPAIOLUDIEZ-KRWDZBQOSA-N	507.632	3.025	0	3	KGAF	
COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1	758404	XBFCNJSSEFITGD-CLJLJLNGSA-N	534.657	3.088	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(N)=O)ccc1O2	4360521	FWHGAHANHYWOIS-HHHXNRCGSA-N	575.710	3.257	0	1	KGAF	
O=C(CN1CCC(NS(=O)(=O)c2ccccc2)CC1)N[C@@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1	27101900	AIUQNVGODUWATC-VSGBNLITSA-N	536.673	3.421	0	1	KGAF	
c1cc2nc(c1)CNCCCN(Cc1ccc(CN3CCCNCc4cccc(n4)CNCCC3)cc1)CCCNC2	27313225	ZWIVKPBPPOONGA-UHFFFAOYSA-N	570.830	3.427	0	1	KGAF	
C=CCOC(=O)/N=c1/[nH]c2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1cccc(O)c1	43554262	SCTJZVHHRVMCDL-KBARMUAMSA-N	515.632	3.449	0	1	KGAF	biogenic
c1ccc2c3c([nH]c2c1)[C@@H](c1ccc2c(c1)CCO2)N(c1ncnc(N2CCN(CCCN4CCOCC4)CC2)n1)CC3	49744811	MLFBDCLOABMUNJ-WJOKGBTCSA-N	580.737	3.284	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95549211	FBVKLYYLQNAXDH-ZMUZSPFESA-N	748.955	3.483	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95602302	NQBSYXGUJZNUSC-VKIDHGPPSA-N	553.656	3.133	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95848479	WOHYWJSEENQCMJ-OSOCVKALSA-N	509.647	3.325	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95857580	YSVOKJWJLAKWCL-LPBFERMMSA-N	651.786	3.434	0	1	KGAF	
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	96921971	JIJATTFJYJZEBT-MDDNAQDNSA-N	698.766	3.072	0	1	KGAF	
C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN)c1ccccc1	104358946	CLZOPQYXQIVVSY-BYXVTNLJSA-N	570.134	3.243	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3cc(OC)c4ccccc4n3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105110719	BQHYKGBTYFDCHC-QFIPXVFZSA-N	587.681	3.493	0	1	KGAF	
COCCOCCOCC(=O)NCC1CCN(c2nc(NCc3cccs3)c3cc(OC)c(OC)cc3n2)CC1	105134297	QIBYEYMPUIUTEG-UHFFFAOYSA-N	573.716	3.333	0	1	KGAF	
O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCC(N2CCS(=O)CC2)CC1	144215033	OXRJAKMAMZNHML-UHFFFAOYSA-N	515.643	3.432	0	1	KGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H](CN3CCCCC3=O)CC2)C1	149135726	NVQXNCCSCBQYAF-MSEWRSJXSA-N	518.584	3.432	0	1	KGAF	
COCCOc1ncccc1[C@H]1[C@@H](C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1	169696498	ILHBUXWHWVJBHQ-VXKWHMMOSA-N	504.543	3.498	0	1	KGAF	
O=C(Cc1cccc(OCCO)c1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3cccc(OCCO)c3)s2)s1	169698051	XRHASVLEPVYIMN-UHFFFAOYSA-N	644.801	3.013	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCOC(=O)N4C3)nc(Cl)cc2c1	169702921	KMRSRQTYTCFVAX-LTYXBVNVSA-N	633.123	3.079	0	1	KGAF	
CCC[C@H](C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)OC)C(C)C)C(C)C	169718402	GIAFMJHKTOLTOT-CEQPEVSESA-N	753.938	3.155	0	1	KGAF	
CCOC(=O)[C@@H](CC12CCC(NCc3ccc4c(n3)NC(=O)CO4)(CC1)CO2)c1c(F)cnc2ccc(OC)nc12	206093385	UEZIYLVGDRBFHQ-MNYWGJRXSA-N	565.602	3.412	0	1	KGAF	
O=C1N[C@@H](Cc2ccc(F)cc2)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	238737403	RYMDIDSCGVDVKK-SXRKUWKVSA-N	682.756	3.189	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O	255211621	GAIVQJQPALPLOP-WOOOGKCZSA-N	628.759	3.231	0	1	KGAF	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(CO)CC[C@]3(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]21C	255275533	WFBRNEFMHKPSKX-QOBSNSOZSA-N	634.851	3.465	0	1	KGAF	
CO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C2CC2)CC[C@H]1N	261179375	VRZLMIQDXYQFMM-NVXWUHKLSA-N	503.579	3.397	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	299876272	FINFDPDQNLHAAA-VCWDAVCJSA-N	539.673	3.055	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299884959	USZRCUURMNRQJG-KZQIJMTJSA-N	517.667	3.097	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cncnc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586912775	PFGDTGNBYMOXMC-CPNKRFQFSA-N	570.731	3.258	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c2)cc1	586953526	PGJQNJODFLCOBP-SEYXRHQNSA-N	640.744	3.111	0	1	KGAF	
COC(=O)c1cc(F)cc(-c2ccccc2[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587295536	VXLADTJCUUHDTL-VXUDEVRBSA-N	688.657	3.404	0	1	KGAF	
C[C@H](Cc1ccc(C(C)(C)C)cc1)[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310096	FNSUEAJUDYGGBO-RESXGCNESA-N	620.695	3.441	0	1	KGAF	
CCOC(=O)[C@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@@]1(C)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961779128	AUPFDLXELUKTIM-GSRJBNONSA-N	711.801	3.324	0	1	KGAF	
COC(=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(C)=O)C[C@H]21	1772579923	WIGGVWSRMCWNAB-DNVSVCKOSA-N	569.607	3.365	0	1	KGAF	
CCc1cccc(-c2c(F)cccc2[C@@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C[C@@H](O)CN)C2)c1	1857761111	IIIBTAZKWKWKNG-VDWGHMIBSA-N	529.653	3.327	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(Cc3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(=N)[nH]c1	2356313747	WYZGWMYKYXQYJY-QNLPTKCRSA-N	586.645	3.401	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](CO)O[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)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356412305	NLYJNCWERZQBCY-YNGCCPOMSA-N	823.030	3.453	0	1	KGAF	
CC(=O)OC[C@@]1(O)C[C@@H](CC(=O)O)O[C@@H](C=CC(C)=CC[C@@H]2O[C@H](C)[C@H](NC(=O)C=C[C@H](C)OC(C)=O)C[C@H]2C)C1	2356427754	LPVOFIPXGVBXKO-LGSDWJLMSA-N	579.687	3.002	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356468721	NZSLQDJARYZBJR-LIONHTAISA-N	500.684	3.183	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=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)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@]21CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	2356537101	IBHGIGJKGXLIJQ-VSSREVINSA-N	879.094	3.368	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)C=C3[C@H]([C@H](OC(C)=O)C[C@]4(C)[C@H]3CC(=O)O[C@@H]4c3ccoc3)[C@@]1(C)C2=O	2356620200	JKLCUPWPSAVXMO-OJWGJEFKSA-N	586.634	3.239	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@@H](C)C(=O)O	2356762735	QRDHMMYWAXJDPI-VPHGNCQZSA-N	569.655	3.279	0	1	KGAF	
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	2356765735	LQAIEYRVGGDQAO-JWZKTCGFSA-N	778.856	3.346	0	1	KGAF	
CCCCc1nc(C)c(CC(=O)N2CCC[C@H]2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	3842620	ZESJWRQEKWRHME-SANMLTNESA-N	569.666	3.496	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O	5732288	NDYRYWNRTMVRTQ-AHCIIZGASA-N	526.567	3.154	0	1	KGAF	
COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(O[C@@H](C)C(=O)O)c(C(=O)O)c1)NC(=O)OC(C)(C)C	26845099	MSBXLJNHWCDEEW-PXNSSMCTSA-N	618.636	3.140	0	1	KGAF	
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cccc3ccccc23)C(C)C)cc1	28895938	OQVUBPCWEIDNEW-KVBYWJEESA-N	734.902	3.387	0	1	KGAF	
CC1(C)CN=C([C@@H](Cc2ccc([C@H]3CC(O)=NS3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1	28977459	MPATWCVMQRCFQR-RTBURBONSA-N	558.604	3.106	0	1	KGAF	
CCOC(=O)O[C@H](C)OC(=O)CNC(=O)[C@H](CSSC[C@@H](N)CCSC)Cc1ccccc1	34951384	BJCNUZJDFWFVBY-NEWSRXKRSA-N	518.723	3.486	0	1	KGAF	in-vitro
CC(C)CN(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(N)cc1	36140495	KFUNUQZZJWGUMU-JJSZSIPESA-N	545.702	3.181	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC	43200284	RZKGYUBITDXCBT-XLNZFTOWSA-N	505.575	3.029	0	1	KGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2CCSCC2)cc(N2CCCC2=O)c1	45195589	JKMKQSJNAYENGT-UIOOFZCWSA-N	510.704	3.432	0	1	KGAF	
COc1ccccc1N1CCN(C[C@H](O)CCNC(=O)c2cc3cc(I)ccc3o2)CC1	66151561	WBKIGDGNXRRXNA-LJQANCHMSA-N	549.409	3.349	0	1	KGAF	
COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	66259838	KUHHPXKBTRWVPB-ASIZDLMBSA-N	574.552	3.134	0	1	KGAF	
COc1ccc(S(=O)(=O)n2c(C)c(CC(=O)NCCCN3CCN(C)CC3)c3cc(F)ccc32)c(C)c1C	71331099	JPVUCQHMDSKVDT-UHFFFAOYSA-N	544.693	3.247	0	1	KGAF	
CCCN[C@@H]1COCCN1c1nc(Nc2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)nc(N2CCOC[C@@H]2NCCC)n1	72100141	QYFBRDOQAYEJGC-PLQXJYEYSA-N	670.841	3.145	0	1	KGAF	
Cc1cc(C[C@@H](N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc(F)cc2)C(N)=O)cc(C)c1O	72123678	KHUWTVYBCSURGW-BTSNWBEZSA-N	684.813	3.115	0	1	KGAF	
CC1(CO/C(C(=O)Nc2cccc(Cl)c2)=C(/C=N)N2CCN(S(=O)(=O)NCc3ccncc3)CC2)CC1	84671104	AOWOTUFNXJGSTK-QOKKNFLSSA-N	547.081	3.004	0	1	KGAF	
COC1=C(CO)C(=O)O/C1=C1/OC2=CC[C@@H]3C[C@@H]4CCC5=CC[C@@H](C)C[C@@H]5[C@]4(O)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1CO)N34	85532156	RXFIOAUAVVBJGU-SCOWQIRCSA-N	539.669	3.299	0	1	KGAF	biogenic,in-vitro
NCCCCN1CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC(=O)N(CCCCN)CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC1=O	95539552	AJAQGORZCCCKGK-UHFFFAOYSA-N	845.058	3.250	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H]1C	95692371	ZQFWKBSGTDYKBN-GGUMNFRJSA-N	530.597	3.449	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95822693	XMJORTYFQKAEEV-IPVFLDMMSA-N	524.662	3.067	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95826074	WPRRAVISHZMZQM-NCXSOUSFSA-N	637.727	3.235	0	1	KGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1	95885662	YFVNJWJCKWNIAW-HPQIJTKRSA-N	515.610	3.205	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21	95892660	OJLJDVMGKDSXAU-PMWMKWCKSA-N	548.665	3.454	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)N(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1	96270836	VOWPGTLDLLNCCW-XNMGPUDCSA-N	546.642	3.112	0	1	KGAF	
C=C(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2oc(=O)cc(C)c2c1)OO	97972695	HWBPBVMXLNLWDI-ZEQRLZLVSA-N	551.596	3.397	0	1	KGAF	
O=C1[C@H]2[C@H]([C@@H]3C=C[C@H]2[C@H]2C[C@H]32)S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	100668016	VLSLCAFEPIBHBX-VRBBIHERSA-N	509.594	3.216	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104607710	NFLGVIVOPDAMAS-KAYWLYCHSA-N	561.635	3.433	0	1	KGAF	
COCCOCCOCC(=O)N[C@H]1CCN(c2nc(NCCCc3ccccc3)c3cc(OC)c(OC)cc3n2)C1	105129073	FRIPQASHUUQSGW-QHCPKHFHSA-N	567.687	3.066	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)CNC	137920189	OZCTZZBPWFFISD-UHFFFAOYSA-N	517.359	3.114	0	1	KGAF	
Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12	148234946	JNOPETBCVIZDRU-UHFFFAOYSA-N	530.540	3.346	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)CN1c1cc(C)nn1C1CCC1)C(=O)C(=O)NC1CC1	148699175	FKLHWGFEHIHHIM-HJNYFJLDSA-N	627.661	3.238	0	1	KGAF	
O=C(O)CS(=O)(=O)CC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)CC1CCCCC1	167964145	RTPXFMYOOGZGJL-NUNAXRQHSA-N	506.665	3.011	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CNC(=O)c4ccccc4C(=O)O)[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@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	169310750	OTORWUPHQWRVJN-DSMLVSOOSA-N	928.126	3.452	0	1	KGAF	
O=C(CS(=O)(=O)Nc1nc2ccc(Cl)cc2s1)[C@@H]1C(=O)N2C(=NS1(=O)=O)Sc1cc(Cl)ccc12	169717016	YCASXCGUAZIQMW-OAHLLOKOSA-N	577.474	3.121	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@@H]2N=C(O[C@H]2C)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)OC=O)NC1=O	238749966	AYONPOKGXKLEQQ-FDLRZZQOSA-N	823.011	3.412	0	1	KGAF	
CC[C@@H](NC(C)=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	261137782	MLYJRWKZIRPFEC-LKUPVBHCSA-N	506.573	3.334	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)cccc12	586934749	IQULMJNVWUGDFC-MRXNPFEDSA-N	559.599	3.386	0	1	KGAF	
Cc1nc2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2cc1Br	587231688	UTZBNPNDIUYMHK-UHFFFAOYSA-N	707.660	3.229	0	1	KGAF	
O=C(O)c1ccccc1[C@@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284265	XRPDKCWOGNVQKS-RRCJXQQSSA-N	721.509	3.300	0	1	KGAF	
O=C(C[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)Nc1ccccc1OC(F)F	587291005	ZJJCQVMKTQULEO-KOKSGGSFSA-N	721.662	3.422	0	1	KGAF	
CCc1ccc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587318626	SDTCCHSSDSHTCQ-YHBOIUAFSA-N	632.687	3.464	0	1	KGAF	
CNC(=O)c1ccc(-c2ccc(=O)n(Cc3cccc(Nc4ncc(-c5cnn(C)c5)cn4)c3)n2)cc1F	653697804	ITMGBWGCDVZVHY-UHFFFAOYSA-N	510.533	3.391	0	1	KGAF	
CCO[P@]1(=O)NC(C2=C(O)[C@@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(NS(N)(=O)=O)cc21	1772610685	QNJWSPUPSGCNMC-KSLSGZMSSA-N	541.611	3.295	0	1	KGAF	
Cc1ccc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)cc1C(F)(F)F	1772618286	ZYVZIIOEQZQPSX-UHFFFAOYSA-N	528.583	3.438	0	1	KGAF	
Oc1nc(N2CCN(c3nnc(C4CC4)o3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1	1772619829	GUSVNXYOLBPVGR-MRXNPFEDSA-N	519.635	3.210	0	1	KGAF	
CC(C)(C)c1cc(=NC(=O)Nc2ccc(-c3cn(CCN4CCOCC4)c4ncnc(N)c34)cc2)[nH]o1	1857576940	YYTSKSZCOWLQIB-UHFFFAOYSA-N	504.595	3.364	0	1	KGAF	
CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)o1)C(=O)NCCN	1857747935	BKFQDASOGHAZSH-JOCHJYFZSA-N	509.632	3.053	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)C[C@@]23C)C[C@]2(O)CC[C@H](OC(C)=O)C(C)(C)[C@H]12	2356385012	GGJALAPIVOPIAE-NJNJQSEXSA-N	736.940	3.330	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(=O)c3cccnc3)[C@@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@]1(OC3(C)C)[C@@](C)(O)CC[C@H]2OC(=O)C=Cc1ccccc1	2356409379	HEBKEDIHKXTFHU-ZOEIGOTRSA-N	679.719	3.367	0	1	KGAF	
Cc1cccc2c1[C@]1([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccccc34)C[C@@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1N2	2356461987	BBOVGJPWQAJNJG-CGSQFXLWSA-N	678.793	3.358	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4[C@@H](OC(C)=O)[C@@H](O)[C@]4(C)[C@H](C(C)=O)CC[C@@]54O)C3)C[C@@H]2OC)O[C@@H](C)[C@@H]1O	2356637397	RQZNXGFLPMTEGN-BJEBQHKFSA-N	694.859	3.213	0	1	KGAF	
CC[C@H](O)[C@](C)(O)[C@@H]1OC(=O)N[C@H]([C@H](C)C[C@](C)(O)[C@@H]2O[C@H](Cc3ccc(OC)cc3)O[C@H]([C@H](C)C(=O)OC)[C@@H]2C)[C@H]1C	2356697418	PWBFJVKVLXNVFZ-DEMZVHIYSA-N	609.757	3.205	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6CC[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	2356713824	SWEDHYDINFEBFW-JOFIECEISA-N	764.994	3.300	0	1	KGAF	
CCCCn1nnnc1[C@@H](c1cccc(OC)c1OC)N1CCC2(CC1)C(=O)NCN2c1ccccc1	72105207	JMVVUUNSJYWCCO-HSZRJFAPSA-N	505.623	3.008	0	3	KGAF	
O=C(CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1)NN1C(=O)c2ccccc2C1=O	1660380	LHWRKXRBLICGLE-UHFFFAOYSA-N	596.406	3.469	0	1	KGAF	
NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1	3926269	GRAFEEBFOIOLGS-AREMUKBSSA-N	554.160	3.459	0	1	KGAF	
CNC(=O)c1cc(NC(=O)Nc2cccc(C3=NCCN3)c2)cc(NC(=O)Nc2cccc(C3=NCCN3)c2)c1	4758607	IAHGHWSYQDYENU-UHFFFAOYSA-N	539.600	3.034	0	1	KGAF	
CC(C)C[C@H](NC(=O)N1[C@@H](C)CCC[C@H]1C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O	13895159	ODDARQUBFJIPRJ-WJHCDBIXSA-N	527.666	3.173	0	1	KGAF	
O=C(N[C@@H](COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccc(O)cc1	14944090	VPEJFQOFLQHCIE-LJQANCHMSA-N	587.537	3.342	0	1	KGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)c4ccc(N(C)C)cc4)C[C@@H]2C(=O)N3)c(OC)c1	25205961	ZMAAABGTWWSFLO-RUZDIDTESA-N	514.582	3.356	0	1	KGAF	biogenic
CCCC(=O)OC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1	25963752	IWRWPHXCANDKPP-FQEVSTJZSA-N	574.627	3.048	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1C[C@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	26990464	KWJAFFUEDWUZAR-USAOHEFWSA-N	649.833	3.041	0	1	KGAF	
COC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	27894496	WMUMHGFMEFVLLF-XFTNXAEASA-N	605.732	3.414	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@]3(CCCO3)CCO2)cc1	28101948	IHUFLBPRZYZSHR-WPJHEWCLSA-N	574.740	3.159	0	1	KGAF	
Cc1c(CN(C)C[C@H](O)c2cccnn2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12	28822544	MDPSRUKFOJRZDR-FQEVSTJZSA-N	512.035	3.447	0	1	KGAF	
NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1	36375751	MXVCFWPFADXYMZ-SHQCIBLASA-N	508.596	3.054	0	1	KGAF	
COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95568935	LFEIONKODBOYFX-LSWJPFSZSA-N	514.554	3.003	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95902202	MRHMXTIRULDPKA-UNMCOINBSA-N	509.509	3.313	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C(=O)N2CCNCC2)C(C)C)cs1	104939091	DFNILRSESYQVQA-DEOSSOPVSA-N	550.685	3.386	0	1	KGAF	
CC(C)(C)CCN1CCC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1	112940598	UNFMZIRHCUDZDZ-IBGZPJMESA-N	500.665	3.383	0	1	KGAF	
Nc1nc(O)c2ncn([C@@H]3C=C[C@@H](OC[P@](=O)(O)O[P@](=O)(O)C(Br)(Br)[P@](=O)(O)O[P@](=O)(O)CO[C@@H]4C=C[C@H](n5cnc6c(O)nc(N)nc65)C4)C3)c2n1	169301979	XSBMBLMLBMCCAC-XJFOESAGSA-N	952.237	3.105	0	1	KGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCN3CC[C@H](O)C3)no2)cc1C#N	198822160	DVHKZMGUWBXEBD-RDPSFJRHSA-N	537.642	3.036	0	1	KGAF	
COc1ccc(CNC(=O)CN(C(=O)c2ccc[nH]2)[C@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1	206499313	BYTZEINSJRNNPN-SANMLTNESA-N	566.655	3.464	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@@H]2O[C@H](C3CC3)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	261186138	XMTXQDIZYVDCJX-MGDBBOKLSA-N	509.569	3.095	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	299877520	HKZUTRHRQRVPHB-WXFUMESZSA-N	560.692	3.215	0	1	KGAF	
C[C@@]1(c2c[nH]c3c(Br)cccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286886	PVGDILQFHINVBJ-FVIABVBBSA-N	654.466	3.055	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(C(F)(F)F)ccc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289356	PDJIKEBYPWMSEH-RNPBDUJBSA-N	669.399	3.419	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCC[C@@H]2CCc2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314352	XMTUMKXIDUOSRK-OGLDHVISSA-N	604.652	3.068	0	1	KGAF	
O=C(Cc1ccccc1)Nc1nnc(OC2CN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1	653714956	GBCGCMNKHTXFKN-UHFFFAOYSA-N	507.601	3.020	0	1	KGAF	
COC(=O)c1ccc(NC(=O)[C@]2(c3cccn3C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962973205	JMXBBMVIHAEYFI-BXKMTCNYSA-N	503.889	3.225	0	1	KGAF	
COc1cc2c(cc1OC)[C@@](c1ccncc1)(c1nc[nH]n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963795444	FQPYUNUIUJZWLB-NDEPHWFRSA-N	508.538	3.258	0	1	KGAF	
COc1ccc(C(=O)N=c2ccn([C@@H]3O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@@]3(C)F)c(O)n2)cc1	1772586300	RVGJEJBUEGJWLN-SFHREODZSA-N	662.608	3.458	0	1	KGAF	
CS(=O)(=O)n1cc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCO)C2)c2ccccc21	1857554393	CLYGDXBKKUJCEX-UHFFFAOYSA-N	557.676	3.279	0	1	KGAF	
CC[C@@H](C)CN(CCO)C(=O)Cc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc3n[nH]cc3c2)ccc1F	1857759209	BTWGETGNRRHGOX-DXPJPUQTSA-N	536.608	3.378	0	1	KGAF	
N[C@](O)(CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](C=C(Cc4ccncc4)C4(CCCC4)[C@H]3CCCCCC13CCCC3)C(=O)O2)C(=O)N[C@H](O)C(=O)O)C(=O)O	2356296426	LXRHXPMDQMXYIJ-NPYBKIGCSA-N	768.930	3.310	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@H](C)O	2356759665	LMOADMWPBSXHHB-ODBTTWNPSA-N	689.939	3.365	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccc(O)cc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)C(C)=O)C3)C[C@@H]2OC)O[C@@H](C)[C@@H]1O	2356768788	WGZKRZVIAILPPK-VAGHGTLISA-N	788.928	3.471	0	1	KGAF	
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(N)c2O)C(=O)OC[C@@H]1OC(=O)[C@H](C)CC	2356789362	DEPMESWDIOZTPD-IQYLVTRLSA-N	506.596	3.106	0	1	KGAF	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	13151238	WOZAGNRRYWVTDD-RCZVLFRGSA-N	522.606	3.058	0	3	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	72137803	KTRUNVNRJNVDIN-SEXOINJZSA-N	635.736	3.176	0	3	KGAF	
CN(CCOC(=O)c1cc2ccccc2o1)[C@H]1CN(Cc2cn(Cc3ccccc3C(F)(F)F)nn2)S(=O)(=O)C1	96020482	JWWIOIIVUHEGKL-NRFANRHFSA-N	577.585	3.394	0	3	KGAF	
O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1	777414	BNOPMAMMKZBVJK-URLMMPGGSA-N	540.664	3.142	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3Br)N(C(=O)c3cnccn3)C2)c1	785137	UPZJVPBVLPNVRP-OFNKIYASSA-N	525.403	3.364	0	1	KGAF	
COc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4381149	GRPRCRWHOCAWHM-FTJBHMTQSA-N	531.609	3.424	0	1	KGAF	
CC(C)[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C	13762547	NHKRTKXHFNNNPO-KSZLIROESA-N	502.509	3.235	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2cccc(c2)OCCCCNC1=O	14943201	KECRHHMVDCUMCW-BPXGVECKSA-N	582.742	3.071	0	1	KGAF	
O=C(NC1CCN(Cc2ccc(C(=O)NCCN3CCCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1	28884185	QXPHIRCHQSOMMO-UHFFFAOYSA-N	538.595	3.291	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3ccccc3N)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	29205589	QCBJPUPPRNVTDW-YSQWDHOWSA-N	504.539	3.486	0	1	KGAF	
O=C(NCc1ccccc1)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1	36375501	VJPMQJJASFOKKI-MUUNZHRXSA-N	522.623	3.144	0	1	KGAF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5C5=CC=CN[C@@H]5Cl)C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	40822342	FPOXTSCMLJYCKD-LBGMCTPDSA-N	514.066	3.097	0	1	KGAF	
Cc1nnc(NC(=O)[C@@H]2OCO[C@H]2C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)s1	58583234	ICFCAIXGDGBDSO-XUVXKRRUSA-N	581.434	3.224	0	1	KGAF	
COc1ccccc1-n1c(C)nc(C(=O)NC[C@@H](O)CN2CCN(c3cccc(Cl)c3C)CC2)c1C	72106235	CYFMNUPVSSRESR-OAQYLSRUSA-N	512.054	3.372	0	1	KGAF	
CSCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82218343	ZLSKSWXKLZEVJV-RPWUZVMVSA-N	513.660	3.359	0	1	KGAF	
COC(=O)CN(CCCOc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	84705882	JNBHPWONNWXMFT-HSZRJFAPSA-N	539.377	3.151	0	1	KGAF	
CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4cccc(C(N)N)c4)C3=C2)c1	85628984	UATHWEFYHUFNGU-AZGAKELHSA-O	547.676	3.010	0	1	KGAF	biogenic,in-vitro
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95537892	HKPDMGNOFMSZFO-SUHKKICHSA-N	776.980	3.439	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	95606821	NUCHWCYHUPYULI-JOJDORDVSA-N	786.971	3.264	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95822792	LONDANACKWROGN-RLPNJSHFSA-N	615.774	3.266	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O	104342717	AVPQQKKLQYNKPL-PXJZQJOASA-N	607.752	3.328	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	104364122	MCDXBWLTRWQPNY-LOSJGSFVSA-N	559.132	3.306	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	104520523	PDPGYAWUNHKOLD-HZFUHODCSA-N	565.711	3.382	0	1	KGAF	
O=C(N[C@H](COCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(-c2ccc(Cl)cc2)n1	104967983	HCNHCDVWRNWHKD-XMMPIXPASA-N	573.115	3.244	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3cc(F)ccc3C)nc(NCCCN3CCOCC3)c2cc1OC	105109871	VSDWFHJXAKHXEM-UHFFFAOYSA-N	554.667	3.437	0	1	KGAF	
COCC(=O)NCCN1CCN(c2nc(NCc3c(C)cccc3Cl)c3cc(OC)c(OC)cc3n2)CC1	105127271	BEVVHEFPKJPXSR-UHFFFAOYSA-N	543.068	3.106	0	1	KGAF	
C[C@H]1O[C@H](CC(=O)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	169370125	QPDQWAKVIALSEL-MMBNRVHZSA-N	841.911	3.454	0	1	KGAF	
NS(=O)(=O)NCc1nnc([C@H](c2nc3ccc(-c4ccccc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1	219440801	XLWWLJLSGXYJJY-JOCHJYFZSA-N	555.663	3.344	0	1	KGAF	
Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)nn1	221744537	LROGEQRBALPUIG-VWLOTQADSA-N	587.559	3.457	0	1	KGAF	
CO[P@@](=O)(O)O[C@@H]1[C@H]2O[C@@H]([C@@H](C)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@H]3[C@H]([C@H]12)[C@@H](O)[C@@H](O)[C@H]1[C@@H](O)[C@H](OS(=O)(=O)O)CC[C@@]13C	255199888	BIUDJYFTJQRTNI-CLBZNQKCSA-N	654.756	3.183	0	1	KGAF	
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	255200956	BTPYUWOBZFGKAI-BILONNSYSA-N	620.824	3.121	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccc(O)cc3)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1	255275787	WGZKRZVIAILPPK-ZXJJJNLQSA-N	788.928	3.471	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O	299866087	OIZQSTOSNBNHGE-BGBFCPIGSA-N	789.978	3.327	0	1	KGAF	
COc1cc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc(OC)c1OC	473116706	XFVKIKGQWBDVRC-UHFFFAOYSA-N	542.548	3.467	0	1	KGAF	
NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1	584905200	RXVCNLNARLCLHQ-DEOSSOPVSA-N	502.619	3.329	0	1	KGAF	in-vitro
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(Cl)ccnc4[nH]3)cccc12	586938844	YQJVTAAAIBWSMJ-QGZVFWFLSA-N	515.043	3.113	0	1	KGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(I)cc3[nH]2)cc1	586940507	VEHMXQQJSYIZOZ-SFHVURJKSA-N	524.384	3.118	0	1	KGAF	
C[C@@]1(c2c(F)ccc(Br)c2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290845	XRHHXDIFCVGKGM-NLSFTTHXSA-N	667.864	3.366	0	1	KGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	587610479	XTNFZHRCNKXWMW-NVQXNPDNSA-N	506.536	3.376	0	1	KGAF	
Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]c(C(=O)O)cc4c3)nc21	653782715	GCPYOKZTSCSAKX-UHFFFAOYSA-N	511.466	3.363	0	1	KGAF	
CCCOc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O	653813158	IVOVVNBGRKUBOC-DXXRHUJXSA-N	524.522	3.446	0	1	KGAF	
COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NCc1ccccn1	653870667	BXPWHEJPEYVOQE-UHFFFAOYSA-N	501.639	3.117	0	1	KGAF	
COC(=O)C[C@H]1C(=O)N(CCc2cnc[nH]2)C=C[C@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12	962950928	FIXCGLZHAGAMPL-CPJSRVTESA-N	518.536	3.053	0	1	KGAF	
COc1cc2c(cc1OC)[C@@]1(c3cc4ccccc4cc3C(=O)C1(O)O)N(C(=O)c1ccccc1N)CC2	963142704	LAFDAOMTPRRTSE-LJAQVGFWSA-N	510.546	3.259	0	1	KGAF	
COc1c2c(cc3c1[C@@H](CC(=O)C[C@@]1(C)N[C@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)Cc4ccccc41)N(C)CC3)OCO2	963683527	BDUVLVLMHUNTOE-WKOYJDCPSA-N	629.710	3.250	0	1	KGAF	
CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1	1857590292	VALOYWIPZWTWQY-ZEQRLZLVSA-N	689.836	3.360	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	1857742315	LWBFDADHSVYUPS-SDQVMWJXSA-N	738.956	3.242	0	1	KGAF	
CN1C[C@@H](NC(=O)NC2(c3ccccc3)CCOCC2)CCC[C@@H](C(=O)N(C)Cc2cccnc2)CC1=O	2356302057	KWFIWYXVLPPDNW-NOZRDPDXSA-N	521.662	3.062	0	1	KGAF	
CC(=O)O[C@H](C[C@H]1C=C(C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	2356471540	QYJNHCJKVKCJTN-SSRLATGPSA-N	706.870	3.203	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3[C@@]1(COC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@H]1[C@H](OC(C)=O)[C@H](C)C[C@]1(O)C(=O)[C@]3(C)O)C2(C)C	2356516476	ZBRDJTDBVDPIHK-GPKLEDDMSA-N	677.747	3.327	0	1	KGAF	
COc1cc(C=CC(=O)O[C@@H]2C[C@H]3[C@H](OC(C)=O)[C@@H](OC(=O)c4ccccc4)[C@@H](C2)N3C)cc(OC)c1OC	2356550471	GNYNJIIKCOEBRO-RLMNTUMQSA-N	539.581	3.271	0	1	KGAF	
COc1ccc2cc1C=CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)N(C)C)O2	2356644099	RYFPVYTYFSWGBK-ZHTHUIBPSA-N	587.721	3.329	0	1	KGAF	
Cc1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c(=O)n(-c2ccccc2)n1C	201439742	VGWHRNFOAAFMHM-OAHLLOKOSA-N	539.477	3.348	0	3	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1	755938	XEUFRUWVVCBLBP-JDXGNMNLSA-N	586.689	3.213	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@H](CC(C)C)[C@H]1C(=O)N1CCOCC1	3927891	KALQXTCVCGUSCK-GGOLWSEHSA-N	634.884	3.161	0	1	KGAF	
CCn1c2ccccc2c2cc(NC(=O)[C@H](CCCCN)NC(=O)CNC[C@H](CC(C)C)NC(=O)[C@H](N)C(C)C)ccc21	26826294	PQKMHPKUWZQGMT-PPGHQKADSA-N	593.817	3.471	0	1	KGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)NCC(=O)OCc1ccccc1	28009019	IBPZVDLKMJYZON-PBWSGDRGSA-N	686.753	3.318	0	1	KGAF	
Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(CCC(=O)OCOC(=O)C(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O	44018293	GDGPZGMBPDPHQO-QQJHYMGLSA-N	578.511	3.055	0	1	KGAF	
COc1ccc2c(c1)C[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S2(=O)=O	72125828	HBVUWAOBSCOTHE-OFAXGOBFSA-N	504.649	3.375	0	1	KGAF	
CN(C)C(C)(C)COC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82086113	KSKWYAVYNFIVOZ-NRFANRHFSA-N	509.559	3.269	0	1	KGAF	
CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(F)c1F)CC3	82201537	QDEKELAINGCGCM-INIZCTEOSA-N	527.572	3.010	0	1	KGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	82213642	JQMVWKISHAPIAI-QKDODKLFSA-N	535.685	3.459	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@@H]1O	85606411	CEMJRABGGWOEJQ-ABDMYHINSA-N	634.851	3.463	0	1	KGAF	in-man
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)N=c1[nH]c2ccccc2[nH]1	95610826	BGTODZAMNVMTGT-JNNWWUKYSA-N	747.922	3.255	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	95710327	MEAWCKNWCJEHCM-BVFVYWQFSA-N	526.659	3.053	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95826116	KBGZPWAPJDTCOK-UMQWNRPGSA-N	570.687	3.303	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95833213	PKCNCLZVHJVMFK-SFYKDHMMSA-N	502.656	3.475	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)c3ccncc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95855799	RWCQFJGOOHAVAK-UZEJHQAJSA-N	564.643	3.252	0	1	KGAF	
CSc1nnc(NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)s1	96937863	AKORZIPGEMIDOQ-JSRBVGTNSA-N	682.850	3.488	0	1	KGAF	
CCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(C(N)=O)ccc3F)c2cc1F	103252915	LUOADKIQAXJYQD-UHFFFAOYSA-N	554.575	3.206	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC	104338980	SHPGWKSTBVVMJK-PKTZIBPZSA-N	564.749	3.007	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104395319	BOXBMSXNDWJEID-SKBVVQJISA-N	620.813	3.226	0	1	KGAF	
Cn1cc(-c2cccc(N3CCc4c(cc5n4CCCC5)C3=O)c2CO)cc(Nc2cc3n(n2)CCOC3)c1=O	116055211	XNVQZSPIIGNKKH-UHFFFAOYSA-N	540.624	3.356	0	1	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@H]1[C@@H](C)O[C@@H](Nc2[nH]cnc3ncnc2-3)[C@@H](O)[C@@H]1O	169355505	VCEWFFSOGKSWLL-MIZPKVHLSA-N	575.755	3.121	0	1	KGAF	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCN(C)C)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	253635635	YTJKDYXWJQXARE-NZZLJVSUSA-N	637.903	3.412	0	1	KGAF	
COC(=O)c1cc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@H]3O)[nH]c2cn1	586906512	DYELQDFETOSNQL-JNKFEIIGSA-N	595.693	3.142	0	1	KGAF	
CC/C=C\CCCCC[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312998	SHYPAKBAZZGCDT-KAQURRKOSA-N	570.635	3.181	0	1	KGAF	
CCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@@]12N[C@H](C(=O)C(F)(F)F)Cc1ccccc12	962766768	PBXPYTKYMUFUKE-HFMPRLQTSA-N	524.561	3.110	0	1	KGAF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@]2(N1)c1ccccc1OS(=O)(=O)[C@H]2C(=O)Nc1ccc(Cl)cc1	962906460	YGLAFRQPYIZFQY-PTLVVNQVSA-N	516.934	3.051	0	1	KGAF	
C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)cc(C)c32)C1	1857557323	SEEBZUBVWMZXCU-UHFFFAOYSA-N	565.468	3.432	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOC[C@H]2CO)NC(c2nccs2)=N[C@@H]1c1ccc(Cl)cc1Cl	1857628358	XVQYLXCCZQNJKO-AUUYWEPGSA-N	511.431	3.051	0	1	KGAF	
COc1cc2c(O[C@@H]3OC[C@H](OC)[C@@H](OC)[C@@H]3O)c3c(c(-c4cccc5c4OCO5)c2cc1OC)C(=O)OC3	2356320960	CCCPNPNPONEQTR-MNDDSWEKSA-N	540.521	3.049	0	1	KGAF	
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	2356400883	MKQCLTNEQAMHGK-LTCSRSSVSA-N	620.824	3.121	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]3[C@H](OC(=O)[C@H](C)CC)[C@@H](O)[C@H]4C(C)(C)[C@H]1C[C@@]234	2356515600	UCYIORGKGNGOAR-MYPOYIKYSA-N	548.629	3.210	0	1	KGAF	
CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(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(=O)[C@]23C)O1	2356593226	BXULRKKHDGLDJA-QFKCFKKISA-N	620.824	3.108	0	1	KGAF	
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)C4=CC[C@H]3[C@]2(C)C[C@H]3OC(=O)C[C@H](C)[C@H]3[C@@]12C	2356638857	UCWLUQHYUODTCX-IBIOLUMTSA-N	588.738	3.273	0	1	KGAF	
CC(=O)OC[C@@H](C[C@@H](O)C=C(C)C)[C@H]1CC[C@]2(C)C3=CC[C@@H]4[C@@](C)(CCC(=O)[C@@]4(C)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3C[C@H](OC(C)=O)[C@@]12C	2356751082	SMIXWDJGSDWLEP-BWIPUACUSA-N	734.924	3.395	0	1	KGAF	
Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	61922563	HHBQEZHNSWTNJC-LZCXECNNSA-N	510.660	3.353	0	3	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc4ccccc4cc3NC(=O)[C@@H]2C(C)C)cc1	787055	YFBGOIWKHLSLML-WUFINQPMSA-N	544.652	3.457	0	1	KGAF	
COc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C2CC2)cc1	11687602	KXFWXSJMVLPHDA-FGZHOGPDSA-N	525.577	3.482	0	1	KGAF	
CN(C)C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cccc(C(=N)N)c1	13442388	OAOGFWYBMSRFSA-FCDQGJHFSA-N	513.570	3.305	0	1	KGAF	
CC(C)c1nc(Nc2cc(C(=O)O)nn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O	14978044	FHALQUHVYPUUQM-PIIXRYACSA-N	513.526	3.181	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	26177511	BWEGTAQVOZUNIS-IVFJIKSYSA-N	674.839	3.127	0	1	KGAF	
O=CN(O)[C@@H](CCC(=O)N1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1	26393789	RYHIQCQLOAVPLG-KRWDZBQOSA-N	546.520	3.006	0	1	KGAF	
CS(=O)(=O)NC1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1	27619735	HEXDZNMIGUYTNE-AREMUKBSSA-N	557.588	3.352	0	1	KGAF	
COc1ccc(CN(C)c2nc(NC[C@@H](C)O)nc3c(N(C)Cc4ccc(OC)c(OC)c4)nc(NC[C@H](C)O)nc23)cc1OC	27656245	KHXRAZSBTXVFMP-BGYRXZFFSA-N	636.754	3.312	0	1	KGAF	
CCN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1	28348069	MATWBKBLAHOJSM-SXOMAYOGSA-N	571.782	3.251	0	1	KGAF	
C[C@@H](n1cnc2cc(S(=O)(=O)c3ccccc3)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	29558341	DTAJANOFJYCXKU-WGDIFIGCSA-N	537.548	3.248	0	1	KGAF	
Cc1cccc(S(=O)(=O)N[C@@H](Cc2ccc([C@H]3CC(=O)NS3(=O)=O)cc2)c2nc3ccccc3[nH]2)c1	36088847	SXGDVRXCZSTLAD-XZOQPEGZSA-N	524.624	3.024	0	1	KGAF	
COc1ccccc1CCNCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1	36284849	NOPGXMCLYVZPNC-HHHXNRCGSA-N	613.590	3.454	0	1	KGAF	
COc1cc2c(cc1OS(C)(=O)=O)c(C(=O)c1cc(OC)c(OC)c(OC)c1)cn2S(=O)(=O)c1ccccc1	44417578	PQIYUOQYPCFNEF-UHFFFAOYSA-N	575.617	3.482	0	1	KGAF	
CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(F)c1	59578658	ACBPNLRWLXSYMI-UHFFFAOYSA-N	546.709	3.386	0	1	KGAF	
COc1ccc(-n2c(C)nc(C(=O)NC[C@H](O)CN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1	72106704	ZRKUUMSDPNAGPU-QFIPXVFZSA-N	512.054	3.372	0	1	KGAF	
Cc1cc(C[C@@H](N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)[C@@H](C)c2ccccc2)cc(C)c1O	72127072	QAAOETKKVXBFDC-HAGKOSKNSA-N	641.813	3.055	0	1	KGAF	
CN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1	72173406	PMFSNRJSMDYKPZ-HXUWFJFHSA-N	523.688	3.178	0	1	KGAF	
CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2F)CC1	73161445	DSCDGGNZDOEWPA-UHFFFAOYSA-N	509.611	3.427	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1	82166581	UGXVPGKACSDZJV-FTJBHMTQSA-N	506.647	3.008	0	1	KGAF	
CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCC1CCCC1)CC3	82196477	JUCCVBKXUDTBLW-FQEVSTJZSA-N	511.667	3.388	0	1	KGAF	
CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OC(=O)CCC)[C@@H](O)[C@H]3O)c2n1	84669123	ORSWASRCPUEPGC-YYKANMTASA-N	548.616	3.348	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95715572	YHBHFYCRYPGHOF-BSRJHKFKSA-N	507.628	3.311	0	1	KGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95731326	HCERARMSZYIAOP-NCFXNVHJSA-N	502.633	3.319	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CC1)O2	95775163	RRKRQZMEMKUNGW-OBWXTZQISA-N	513.639	3.426	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95857614	YFTRPLDSKVYZRV-ATLLOTDBSA-N	615.709	3.485	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)CC1CC1	95859977	VMAGSIYNIDXVES-DRSNIGMVSA-N	507.678	3.111	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1)OCC	104613532	FUZCZTAOCGBMTG-SDHSZQHLSA-N	548.573	3.297	0	1	KGAF	
CC(C)C[C@@H](N[C@H](C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12)C(=O)NCCN1CCOCC1	113882340	CZXLKXIBENLKBB-RSXGOPAZSA-N	584.117	3.330	0	1	KGAF	
CC(=O)N1CC(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)C1	114978710	NPBHNODLATYLSX-VWLOTQADSA-N	518.079	3.178	0	1	KGAF	
C[C@H](O)[C@H](C)Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1	142940794	VHDZCDPWDRNNTM-ROUUACIJSA-N	501.591	3.299	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC	150518502	CVQBZPGFVBDMPA-JDHAPVQGSA-N	872.036	3.346	0	1	KGAF	
CC(C)[C@@H]1C(=O)N2CCC[C@]2(O)[C@@H]2O[C@@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@@H]4N(C)C3)(C(C)C)CN21	169370581	SXABZWSEWJTRJP-DXDISTJBSA-N	626.596	3.276	0	1	KGAF	
COc1ccc([C@H](O)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@H](O)c4ccc(OC)cc4)s3)s2)cc1	169698210	TWANTEBAEHCOGA-SZPZYZBQSA-N	584.680	3.316	0	1	KGAF	
Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1Cl	195203284	QQUUFEFCHOAQKI-CGHHNYIHSA-N	599.172	3.401	0	1	KGAF	
CCOC(=O)C1=C(CN2CCO[C@H](CC(=O)O)C2)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br	211073665	DKIVMEDHCYQDRF-JLTOFOAXSA-N	567.437	3.129	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(NC(=N)N)cc5)CC4)CCC3)CC2)cc1	253632782	BYQFZIDMWZQLEL-RNPORBBMSA-N	748.890	3.017	0	1	KGAF	
O=C(C[C@@H]1CC=CCC[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1	254095658	GLXSTHXGWBHPKH-GNKBHMEESA-N	510.606	3.110	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	299876762	GFXHDTIZTWTOED-FUWYHIPNSA-N	570.683	3.444	0	1	KGAF	
Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCCN=c2[nH]c3ccccc3[n+](=O)[nH]2)c2ccccc21	377811970	AKLMIEDDMTTYKR-QHCPKHFHSA-O	548.668	3.225	0	1	KGAF	
CNC(=O)n1cc(NC(=O)N2[C@H](C(=O)N[C@H](CO)c3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccccc21	473159016	AAENJXGVIFIWLE-NDKINLCJSA-N	513.957	3.466	0	1	KGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccnc(Br)c3[nH]2)c1	586943571	DYNVKEBYNPECBJ-UHFFFAOYSA-N	512.817	3.332	0	1	KGAF	
N=c1[nH]cc2nc([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)nc-2[nH]1	586953661	XGXOPFDCZOBBJR-DEOSSOPVSA-N	555.620	3.275	0	1	KGAF	
COc1ccc(Cc2nc3c(Br)cnc(Br)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956785	IQRHFTZWNSLNRH-UHFFFAOYSA-N	546.241	3.103	0	1	KGAF	
Cc1[nH]c2c(Cl)cccc2c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292214	VAXJSLBRDRMCBO-MKFNMJGNSA-N	610.015	3.080	0	1	KGAF	
C[C@@H]1CCc2c(sc(N)c2[C@@]2(c3ccco3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1	587317394	BGQIETSTIVIBEP-OFCBQNEFSA-N	677.728	3.201	0	1	KGAF	
CC(=O)N1CCC2(CCCCNC(=O)[C@H](CCCCNC(=O)CCc3cnn(C)c3C)NC(=O)c3ccccc3OC2)CC1	618016797	BJGNFVVVAUBZAV-NDEPHWFRSA-N	608.784	3.054	0	1	KGAF	
Cc1cccn2c(=O)c([C@@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)c(N3CCCC3)nc12	963152150	UMKMAORQKBMYEH-FUHWJXTLSA-N	511.604	3.395	0	1	KGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CCN(Cc4nnc(O)n4C)CC3)[nH]c3ccc(Cl)cc23)c1	1772594298	UBFMVLVJAWTDHT-UHFFFAOYSA-N	557.076	3.499	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@@H](C(=O)N[C@@H](C)[C@@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(OCc3ncccn3)cc12	1772647752	LOJBCJLLPUCZPJ-AVWYSSEKSA-N	571.465	3.296	0	1	KGAF	
Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCNc4cccc5c4C(=O)N([C@@H]4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1	1911586695	JJAOWBPHOQZIJX-HHHXNRCGSA-N	680.766	3.087	0	1	KGAF	
COc1cc(C[C@H](Cc2cc[nH]c2)[C@H](O)CC(=O)CCc2ccc(O)c(OCNC[C@@H](C)O)c2)ccc1O	2356290822	CGPRRFVSSVFWFE-AUZMWRNASA-N	526.630	3.096	0	1	KGAF	
CCC(=O)O[C@@H]1[C@]23O[C@@]4(C)O[C@@]2(CC[C@](C)([C@H](OC(C)=O)c2ccoc2)[C@@H]3CC(=O)OC)[C@]23COC(=O)C[C@@H]2[C@@]2(C)C[C@@]3(O4)[C@]1(OC(C)=O)[C@H]2OC(C)=O	2356396018	YNMOOJGNNVRHEA-QILOHFNISA-N	758.770	3.372	0	1	KGAF	
CC(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@@H]4O[C@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)c3o2)cc1	2356430581	OFJRVBXBHBGOTA-TUYKJLJNSA-N	584.530	3.051	0	1	KGAF	
C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)OC2=C1[C@@]1(C)CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O	2356434879	IIHICYGHKVCENW-BOQNNXEVSA-N	620.824	3.025	0	1	KGAF	
CC1=C2C3=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C(=O)O)CC[C@H]1C	2356448563	HPXJKBOFCYGEHB-IQOUOTEQSA-N	748.951	3.441	0	1	KGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)C=C3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356466237	YCYOSVKUIZDMEZ-OCVJYQKXSA-N	572.651	3.304	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)[C@@H]4CCOC[C@@H]4CCO)[C@@H](O)[C@@H]3O)c2c(O)c1C(=O)CCc1ccccc1	2356566483	JCOLCDTYHLMPOT-SUHDGUEUSA-N	696.790	3.368	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H](C2)[C@H](O)C[C@@]24CC[C@H](C5=CC(=O)OC5)[C@@](C)(CC[C@H]23)C4=O)O[C@H](C)[C@@H]1O	2356571413	QPZMHMQJFSIUJO-CTBLLASISA-N	532.674	3.318	0	1	KGAF	
CC=CC=C[C@@H]1O[C@](O)([C@H](C)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)[C@@H](O)[C@H](O)C1(C)C	2356641139	FINYNECBRYBQJR-BQFDVHQDSA-N	659.817	3.132	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](Oc3c(OC)cc4c(c3OC)[C@H](c3cc(OC)c(O)c(OC)c3)[C@H](CO)[C@H](CO)C4)[C@@H](O)[C@H](O)[C@H]2OC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O	2356680576	MKRYDBNUNQEYOE-LASIDQTHSA-N	934.941	3.467	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COCC[C@@H]6[C@@H]5C)CO4)[C@H](O)[C@H]3O)c2c1O	2356760138	FJGRQCTWIAEQCR-LUSSPISPSA-N	710.773	3.125	0	1	KGAF	
CO[C]1C(CNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)=CNC(C)=C1N	2356840915	IPTQQPNAIBYFII-OAQYLSRUSA-N	535.621	3.131	0	1	KGAF	
CC(=O)O[C@H]1C[C@H](O)[C@@H](C)O[C@H]1[C@]1(C)C(=O)C2=NC1=CC1=NC(=CC3=NC(=CC4=NC(=C2)C(C)=C4)[C@](C)([C@H]2O[C@@H](C)[C@@H](O)C[C@H]2OC(C)=O)C3=O)C=C1C	2356854689	RRKAZCFESTZESS-GTTAYFRXSA-N	740.810	3.337	0	1	KGAF	
O=C(CC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2)NCCN1CCOCC1	27980002	QNZOUKKJSOPGLY-SLLRVGBYSA-N	559.151	3.390	0	1	KGAF	
CCS(=O)(=O)NCCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC	28008404	KPQBEJDBDRNENR-UHFFFAOYSA-N	600.679	3.162	0	1	KGAF	
Cc1ccc(F)cc1C[C@H](N)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(O[C@@H](C(=O)O)C(C)C)cc1	28384668	KQCGWLCCELPMEF-LLZJGCNPSA-N	513.610	3.189	0	1	KGAF	
CCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O	29342869	SGWDRFQPAPSOTL-GOTSBHOMSA-N	525.602	3.037	0	1	KGAF	
COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)c1	49802648	CQQMWBPWYUPVOC-PPESYSCFSA-N	684.806	3.197	0	1	KGAF	in-vitro
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCC[C@@H](CO)NC1=O	59183298	ATDAUENFVNKJSM-RNXOBYDBSA-N	525.646	3.095	0	1	KGAF	
CC(C)[C@H](Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O	66074361	ZUNWVBNRQTWJFD-WSNNEZGNSA-N	552.619	3.103	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCC(C)CC4)ccc32)cc1	71334124	PAKBCAWLWJCKLL-VSGBNLITSA-N	552.741	3.300	0	1	KGAF	
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2C(=O)NCc2ccccc2)cc1	82154700	NPPGMBVQAVMPHZ-AREMUKBSSA-N	503.599	3.302	0	1	KGAF	
CC(=O)O[C@@H](CNc1ncnc2[nH]cnc12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	95558108	DIPNVEJMXIZYLO-QHCPKHFHSA-N	521.572	3.382	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1	95709504	ZITXSJDCJMRQIF-NJSLBKSFSA-N	509.376	3.367	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)CCCN(C)C)cc2CC1=O	95834422	VIKNVZKFDDFNEG-PBDKAQRYSA-N	609.189	3.090	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C	95868076	KLLMHBMLZNELKB-XFAGBWLFSA-N	515.582	3.057	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)C1	104480790	NKRUCKMBOPCGBS-ZNZIZOMTSA-N	580.682	3.225	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	104484305	GDHOTVGVWLQGLP-ZWIPKKCSSA-N	505.615	3.022	0	1	KGAF	
COc1cc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc(OC)c1	104487286	RMKSDWVSIGGEPB-VMPREFPWSA-N	559.663	3.321	0	1	KGAF	
CCN(CC)CCCNc1nc(N2CC[C@@H](NC(=O)c3ccc4[nH]nnc4c3)C2)nc2cc(OC)c(OC)cc12	105133300	CZCSKNAGLNEGTD-LJQANCHMSA-N	547.664	3.071	0	1	KGAF	
CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O	150534326	BERNHFOYDVXQGI-ZXLOHXMUSA-N	853.974	3.309	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H](n2cccc2)[C@H](C)[C@@H](O)[C@]1(C)O	169368239	YILYMIPTRHJLQO-AIVRPSHGSA-N	785.029	3.259	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC(=O)/C(=C\C[C@@H]43)[C@H]56)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1	255259989	PUKRXQDEPWUWRC-SZZXRIAASA-N	792.916	3.213	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	255281740	XRWQBDJPMXRDOQ-MRSMNKHISA-N	534.690	3.254	0	1	KGAF	
CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@@H](C)O[C@H](O[C@@H]3[C@@H](O[C@@H](C)[C@H](O)[C@H]3O)O1)[C@@H]2O[C@H]1O[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1OC(=O)[C@@H](C)CC	255286115	YXRHLMJHOAIZRL-QMSFIGIGSA-N	993.191	3.214	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NCCC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O	299810472	YWNFSSLUXRHEJU-RRJRARGRSA-N	805.104	3.221	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc8c(cc7[nH]6)OCC(=O)N8)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906192	CRSDXRFXYLHBLA-TXKXDLIRSA-N	607.704	3.291	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)N8CCOCC8)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586914666	XKBIKYUHXLQFRI-SOVHUWFGSA-N	717.926	3.489	0	1	KGAF	
CCCOc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Br	587282458	MXBFDKJUHDSTOH-QYTFUOJBSA-N	659.482	3.189	0	1	KGAF	
CC(C)CCOc1cccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587306559	GHQYERHSIJFRLG-PUJFXAHDSA-N	608.640	3.062	0	1	KGAF	
Cc1ccc(Sc2ncccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587314564	LRQXIRHHUKYNPK-YOPJJWGNSA-N	645.686	3.492	0	1	KGAF	
CCc1ccc(OCc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)cc1	587315147	KWFXXCPWEZDOAS-ZRNVJYDMSA-N	646.645	3.372	0	1	KGAF	
O=C(O)c1cccc(-c2cccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587321627	UHIIMTKZHYCSGB-XPIHEAMSSA-N	642.613	3.002	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)N[C@H](C)Cc2cc(Br)c(F)cc21)C(C)C	587720701	UGHHZCVRAGGDSM-CKZHXLCDSA-N	824.717	3.229	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(Cc4ccc(CC(=O)O)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587958602	ANMXGIUFHDTKGK-UHFFFAOYSA-N	531.594	3.379	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12CCC[C@H](C(F)(F)F)C2	961792823	ZWODXRQZSCUOSC-SURPGJSWSA-N	517.548	3.326	0	1	KGAF	
COc1ccc(OC)c([C@@]2(c3cnccc3C)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1	961950701	MLXDTFCDXCWUGT-HGSAKIFSSA-N	608.695	3.391	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]12C(=O)Nc1c(Cl)cc(Cl)cc12	963664191	DVVMAQFNERSCEQ-ISJBWFOZSA-N	526.376	3.303	0	1	KGAF	
CC(C)C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)C2(CCCC2)NC(=O)C2(CCCC2)NC1=O	1772576285	FFCXJXXNEYZJSH-IDWGIVCRSA-N	510.679	3.071	0	1	KGAF	
O=C(O)[C@H](Cc1ccc2cc(OCCCN3CCNCC3)ccc2c1)NS(=O)(=O)c1ccc(Br)cc1	1772607153	QAGYQGBLJVBOGZ-VWLOTQADSA-N	576.513	3.251	0	1	KGAF	
O=C1c2c(c3n(c(=O)c2O)[C@]2(CC[C@H]4C[C@H]42)N(CCN2C(=O)c4ccccc4C2=O)C3=O)CCN1Cc1ccc(F)c(Cl)c1	1772626909	SQKVNEWNPLSTGA-DBBNWSFYSA-N	617.033	3.380	0	1	KGAF	
CCCCCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](O)[C@@H]2C(C)=C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]12C	2356539530	RHQDEEDZJCZIOP-LUSQKSGCSA-N	564.672	3.318	0	1	KGAF	
CO[C@@H]1C=C(C)C[C@H](C=CC=CBr)OC(=O)[C@H](C)[C@@]2(O)C[C@H](O[C@@H]3O[C@H](C)[C@H](OC)[C@H](O)[C@H]3OC)[C@H](C)[C@@H](C1)O2	2356681291	PEEGMFDJRIRCQO-QSXXLACSSA-N	633.573	3.389	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C[C@@]3(O)O[C@@]4(CC(=O)[C@@H]2OC(C)=O)[C@@H]2CC(=O)O[C@H](c5ccoc5)[C@@]2(C)CC[C@@H]4[C@@]13C	2356683622	BAUVGOFRJVLOQU-VBBJUNMZSA-N	544.597	3.258	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	2486151	JUWDKXSAMIVYNB-PLXZFBFJSA-N	517.070	3.322	0	1	KGAF	
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)Nc1nnc(S)s1	14948789	QJVFJOYLFWWFDX-OXQOHEQNSA-N	584.749	3.079	0	1	KGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)C(=O)Nc1cccc2ccccc12)C(=O)COc1c(F)c(F)cc(F)c1F	26578795	DEKRIRSMDRGJRU-SFTDATJTSA-N	603.525	3.323	0	1	KGAF	
COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)CCc3ccc(cc3)Oc3cccc(c3)CCC(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1	26935073	YXOLLYDRXXAKDA-FYZNHFMZSA-N	685.822	3.018	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](OC(=O)CCC(=O)NCCC(=O)O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C	27657952	FZZCILLULGPRLZ-FRJUPVQCSA-N	726.893	3.287	0	1	KGAF	
CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(CC(=O)Nc2ccncc2)[C@@H](CC(C)C)C1=O	28135993	XBGCGSAILFHUCU-UIOOFZCWSA-N	529.641	3.006	0	1	KGAF	
CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccc(F)c4)c3)c[nH]c12	28393554	UBVQLYCPJXTQSE-QHCPKHFHSA-N	531.631	3.377	0	1	KGAF	
CCCN[C@@H]1COCCN1c1nc(Nc2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)nc(N2CCOC[C@H]2NCCC)n1	58468454	QYFBRDOQAYEJGC-DQEYMECFSA-N	670.841	3.145	0	1	KGAF	
COC(=O)Nc1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC2=O)c1	72136421	RXGXHZLEIRQJLM-DURBRWELSA-N	682.752	3.354	0	1	KGAF	
COc1cccc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC	82197678	RVWCDGQPLKCWOW-ILBGXUMGSA-N	518.614	3.085	0	1	KGAF	
CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1	95607421	DXHKHOXQSUXNEN-GFDXZYJESA-N	846.042	3.389	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95616145	MRSMUOFUWSAJTO-GQZSCJSOSA-N	845.055	3.133	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95820511	IUARVXVZSOWMSN-RWYJCYHVSA-N	629.736	3.414	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O	95860809	KUULAZFVSMPUFO-FUMQJTLXSA-N	509.603	3.085	0	1	KGAF	
CSCCC[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC(C)C	96901097	FYLMSYAETQMSGP-GYIRSQHVSA-N	690.716	3.121	0	1	KGAF	
O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	114797614	AVMFNJJDFFARPS-IBGZPJMESA-N	509.485	3.166	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	169302790	UTTLXGDLSXWDJI-PPYXKUSLSA-N	729.949	3.282	0	1	KGAF	
CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)cn3)c2)c2cncc(F)c21	207624233	WJVNFOGJOKDCNH-UHFFFAOYSA-N	504.444	3.383	0	1	KGAF	
CC(C)OC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl	215349607	IWYGFRUOSFDOFW-HKUYNNGSSA-N	522.986	3.018	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1[C@H]1C[C@H]2CC[C@@H]1C2	218961178	BPNSZQIMYKUVMU-OQZLWFJBSA-N	514.634	3.209	0	1	KGAF	
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(C5=CC(=O)OC5)=CC[C@]43O)C2)O[C@H](C)[C@H]1O	255272471	UZGHYQNGGUZHSY-OWEJPWIOSA-N	532.674	3.030	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2[C@H](OC(=O)c3cccnc3)[C@]3(OC2(C)C)[C@]1(C)[C@@H](OC(=O)/C=C\c1ccccc1)[C@@H](O)C[C@@]3(C)O	263638524	VOPIONKNVUFWFB-ZNYUVSLASA-N	579.646	3.253	0	1	KGAF	
Cc1ccccc1NC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@H]7[C@@]6(C)CC(=O)[C@H]54)C3)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	299845620	FLMUQBLCIRVUOK-PHDWRWOJSA-N	888.061	3.186	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	299886279	WXHJBHLWUOYYNI-TWJOJJKGSA-N	531.694	3.393	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(C(N)=O)cc3[nH]2)c(C)c1	586932017	ITHGFCJBAPYBKD-FQEVSTJZSA-N	571.704	3.436	0	1	KGAF	
COc1cccc(Oc2ccccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587305248	DHYPRBXNDWYGOZ-XJSBJYOESA-N	644.629	3.438	0	1	KGAF	
Cc1ccc([C@]2([C@@H](C)Oc3ccc(C=O)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309270	QFWOLZQGEMEHGV-IHUBPTEQSA-N	684.694	3.380	0	1	KGAF	
O=C1c2ccc(O)cc2O[C@]2(C(c3ccc(O)cc3)=COc3c2ccc(O)c3[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1c1ccc(F)cc1	587360737	PJHLBVGKZRDOFY-BCCZZNHWSA-N	644.604	3.145	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1	587839479	HHMKCENVRVVMKN-BUXKBTBVSA-N	505.431	3.112	0	1	KGAF	
CNCC(=O)N(CCn1cc(CCCCCCCC(=O)NCCc2cccnc2)nn1)Cc1ccccc1	653767652	SZAJNKQZXYLVCD-UHFFFAOYSA-N	519.694	3.163	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12C[C@@H](C)c1c(C)cccc12	961946933	CIEAQGIIPXLKBL-SOWAPDELSA-N	511.622	3.437	0	1	KGAF	
CC(C)(C)COC(=O)C1(N[P@](=O)(OC[C@H]2O[C@@H](c3cnc4c(=N)nc[nH]n34)[C@](C)(F)[C@@H]2O)Oc2ccccc2)CCC1	1772604238	MXUPIEQGULAGRV-NFSUXHHLSA-N	606.592	3.371	0	1	KGAF	
C[C@H]1CN(C)CCN1C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1	1772629365	FYXNBOINNYMLTN-HNNXBMFYSA-N	558.977	3.262	0	1	KGAF	
COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCCCN4)C[C@@H]3c3ccccc3)nc2c(F)c1OC	1772636566	FSUFTIXGMHRKIG-AZUAARDMSA-N	508.598	3.290	0	1	KGAF	
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@](C)(C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O	2356487018	LQBAMYJPZPRLPU-NFCBOKLZSA-N	777.902	3.132	0	1	KGAF	
O=C(O)[C@H]1[C@@H](CC2(c3ccccc3O)CCCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1	2356563939	FRQFGBRFXJZUFX-FCPXBIKMSA-N	771.820	3.185	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2[C@H](O[C@@H]3CC=C(C(=O)O)C(=O)N3C)[C@]3(OC2(C)C)[C@@](C)(CCC[C@@]3(C)O)[C@H]1OCc1ccccc1	2356708467	QSXDUAFEQVYDGG-STAMUHJHSA-N	571.667	3.207	0	1	KGAF	
O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@H](O)[C@](CO)(Cc1ccc2ccccc2c1)O3	2356751643	ZZGGGLAJBUYNET-GKFGNYHGSA-N	542.540	3.414	0	1	KGAF	
CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4cccc(C(N)N)c4)=C3C2)c1	2356819895	FGCPQZHEFDTUAZ-AZGAKELHSA-N	548.684	3.229	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O	786642	FVAAPBFICNAUPP-FTJBHMTQSA-N	520.674	3.254	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O	786750	LMMWLPUFVMBYPK-XCZPVHLTSA-N	532.685	3.398	0	1	KGAF	
O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2ccc(Cl)cc2)c1=O	25407862	XZVOBVDDMDLKDA-MSOLQXFVSA-N	514.003	3.327	0	1	KGAF	biogenic
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)N[C@H](C)C(C)C)C2)cc(OC)c1OC	25962854	YMQNGBBYGZIAGG-DENIHFKCSA-N	617.696	3.476	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCCCCCNC(=O)[C@H](N)Cc1c(C)cc(O)cc1C	26947086	VNIKIAIFGZCFAJ-HNRBIFIRSA-N	526.722	3.344	0	1	KGAF	
Cc1ccccc1S(=O)(=O)N1CCC(N(Cc2ccc3ccc(C(=N)N)cc3c2)S(C)(=O)=O)CC1	28714175	IYAMJWISGGIZMU-UHFFFAOYSA-N	514.673	3.047	0	1	KGAF	
COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]4OC(C)=O)c3)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O	49899525	QKVLYKATVKEUOR-NAQGKKNMSA-N	652.693	3.168	0	1	KGAF	
COc1cc(CN2C(=O)[C@@H]3CS[C@]4(C(=O)Nc5ccc(Br)cc54)N3C2=O)cc(OC)c1OC	66252504	OJMZMNLJVIRWRI-OYHNWAKOSA-N	534.388	3.160	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC	82197121	PPJQAKUMXCQZAU-ZODMCCGTSA-N	512.647	3.142	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	82236030	VOVOAOKDBSODGQ-UDZXTKBFSA-N	520.674	3.254	0	1	KGAF	
COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@@]2(O)[C@@H](O)[C@@H](C(=O)NOCC2CC2)[C@@H]3c2ccccc2)cc1	84671727	VTPOYRYYQYJPIX-KRMFXNPESA-N	547.604	3.420	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)C2=O	95833996	PIEYFDPEULDOHU-WHSLLNHNSA-N	530.626	3.205	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1	95889172	HFOVSJWDXYDBKJ-RSEQLOHWSA-N	507.587	3.131	0	1	KGAF	
O=C(NC1[C@H]2CC3C[C@H]1CC(C(=O)O)(C3)C2)[C@@H](C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066680	KRSITBCUJXKYET-ZOVXCCLRSA-N	506.569	3.397	0	1	KGAF	
COc1ccccc1-c1nnc(SCCCN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)o1	103237373	CWZICUPGPFBLEO-MHZLTWQESA-N	571.654	3.303	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@H]12	103256436	NRNTUCUWQCEXKS-VCILPBCZSA-N	541.597	3.308	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	104372635	MPEZXAWBGOQHPQ-YTMVLYRLSA-N	607.752	3.246	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2	104374283	KENRSZFGQPEGOL-URLMMPGGSA-N	607.752	3.328	0	1	KGAF	
CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)OCc3ccccc3)[C@H]3[C@@H](C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]1OC[C@]13OC(C)=O	169352027	OFWACGBQPJTWDP-IROZNXKHSA-N	823.889	3.368	0	1	KGAF	
CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	169364448	HFPAZJMZLASUCD-YIGORDFGSA-N	752.851	3.483	0	1	KGAF	
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@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	169367401	YCCPTADGYCNDKK-KBYCGAOOSA-N	853.874	3.318	0	1	KGAF	
CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2[C@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]231	253795108	ZEVSOYHDHCQCIL-IWOTYTPVSA-N	548.640	3.352	0	1	KGAF	
CCCCCCOc1ccc(-c2nnn(-c3ccc(C[C@@H](C(=O)OC)N4C(=O)C=CC4=O)cc3)n2)cc1	299852904	ZCQFJPVLDNDRNV-QHCPKHFHSA-N	503.559	3.298	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O)OCc1ccccc1	299875950	DVBMPLXKBLZJGC-BIYDSLDMSA-N	551.684	3.342	0	1	KGAF	
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c(O)nc(S)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	586997094	AUGZIDQJOMYCAW-BMODKXSASA-N	670.498	3.083	0	1	KGAF	
Nc1cc2nc(CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cn1	587225628	TXSJRIWLSNMSKF-SXOMAYOGSA-N	591.672	3.422	0	1	KGAF	
O=C(COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1)Nc1ccc(Cl)cc1	587287511	YEISDCCKWBNDFO-APFQIPFXSA-N	706.100	3.308	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1	1772578597	YPNNXXPKKGJATB-NILYVVBDSA-N	571.930	3.310	0	1	KGAF	
CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(C4=CCOCC4)ncc3C(F)(F)F)cnc2N)CC1	1772612576	LBKFIWNOGYSLHE-UHFFFAOYSA-N	555.565	3.303	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)c1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1	1857537522	KQTZVKGJXBEMKD-SUGCFTRWSA-N	701.869	3.043	0	1	KGAF	
CCCC=Cc1ccc(CN2[C@@H](CC(C)C)C(=O)N(Cc3cn(CCOCOC)nn3)CCS2(=O)=O)cc1	1857623296	SAFLNTLQHRUQFF-SANMLTNESA-N	547.722	3.301	0	1	KGAF	
Cc1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(NCc5cccc(F)c5)ncnc43)[C@H](O)[C@@H]2O)C(C)C)cc1	1857653976	SOTPREQDPRRUDN-BQOYKFDPSA-N	606.703	3.427	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](CO)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1	2356329122	UDOSUOYRHOMPBH-WKZKJEPJSA-N	536.706	3.292	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C6CCCCC6)[C@H](C[C@H]6[C@@H]([C@H](CC[C@H](N)O)c7cnc[nH]7)NC(=O)[C@H]6CO)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	2356371273	IOYIYFCQZFWCHB-FWXCPPMYSA-N	985.270	3.076	0	1	KGAF	
CO[C@H]1[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](O)[C@@H]1O	2356399735	FYIQDIQLGDCPHD-WCVVLMAZSA-N	534.690	3.110	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O[C@@H]5C[C@H](OC)[C@@H](O[C@@H]6C[C@H](OC)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]7O)[C@H](C)O6)[C@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C	2356677526	SEURIFABLRPTLY-LYGSHILUSA-N	959.177	3.446	0	1	KGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@H]2C=C3C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356793948	KURJSXCNBRHPEI-KMBKVVNJSA-N	526.582	3.473	0	1	KGAF	
COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1	206494091	ZWZUTKZINFAOEZ-OAQYLSRUSA-N	508.040	3.249	0	3	KGAF	
CCN(Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O	27208038	VCXPBQRMAXTTSD-LOYHVIPDSA-N	638.234	3.212	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc5ccccc5n4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	27316342	OXHDDYKVGUVCBD-UHFFFAOYSA-N	608.703	3.484	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(C(C)(C)C)cc1	27755589	YJEOLEJSAZVDPC-DQEYMECFSA-N	561.616	3.350	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)[C@@](Cc3ccccc3)(C(N)=O)C[C@H]12	28102900	COAJVURUXJGOLB-KYFCECMNSA-N	573.694	3.198	0	1	KGAF	
CC(C)C(=O)Nc1[nH]nc(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br	28711983	UMSSABXHWQYCTG-FQEVSTJZSA-N	509.364	3.312	0	1	KGAF	
Cc1cn([C@H]2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](F)[C@@H]2O)c(=O)[nH]c1=O	29396653	FQCBMKWVZVMSKL-SFIUMABJSA-N	502.542	3.450	0	1	KGAF	
C[C@@H](NC(=O)c1scc(S(=O)(=O)c2ccc(Cl)cc2)c1N)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	29548713	KLVXWWBEHQCFLJ-JCQPUDPBSA-N	568.027	3.393	0	1	KGAF	
CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNCC2CCOCC2)cn1	35261594	DJJNHFXUJZZRIH-QFIPXVFZSA-N	505.610	3.379	0	1	KGAF	
CCN(CC)C(=O)[C@@H]1CCCN(c2nc(NCCCN3CCCC3=O)c3cc(OC)c(OC)cc3n2)C1	82131914	IBMQFXAOQOHOAR-LJQANCHMSA-N	512.655	3.156	0	1	KGAF	
CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN	82166839	AOEAMZHDVZVBEN-BECPHFRZSA-N	541.737	3.312	0	1	KGAF	
CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	82180390	QKBVYGDYMYKZMP-VWLOTQADSA-N	529.726	3.258	0	1	KGAF	
CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(Cl)c1)CC3	82201349	LIZKUUSZGMULJL-LJQANCHMSA-N	526.037	3.385	0	1	KGAF	
CN[C@@H](C(=O)N[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)C(C)C	85570907	SBDJWBSJRCPRDV-WGWBAKDMSA-N	545.684	3.128	0	1	KGAF	endogenous,in-man
CC(C)C[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O	85645067	GWGKNTICBPKKKW-LBBUGJAGSA-N	729.919	3.268	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C	95661717	HLIQDYQETVADJC-KHCICDEESA-N	512.607	3.310	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)CC2CC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95774525	DFAHTHVTMMOLJD-SQVYLTPJSA-N	605.802	3.358	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)O3)cc1	95776087	HRANYFDCXZEPRE-XDAUYTPDSA-N	721.899	3.346	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95821599	DHJSQFVITGVFNQ-OWOAZTCBSA-N	601.125	3.457	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95853049	LYUJQVQEHBFLOH-KHOMTPLRSA-N	548.644	3.365	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC(C)C)O3)cc1	95855035	HJQIIGSKSQOFKI-RNHFSVANSA-N	546.690	3.066	0	1	KGAF	
CC(=O)C[C@@H]1[C@H](OC(=O)c2ccoc2)[C@]2(COC(=O)C(C)C)[C@@H](OC(=O)c3cccnc3)[C@@H](OC(C)=O)C[C@@](C)(O)[C@]23OC(C)(C)[C@H]1[C@H]3OC(C)=O	95913885	MMLRWEZYNXWLGH-YXKXJARASA-N	727.760	3.402	0	1	KGAF	biogenic,in-vitro
CCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)c2ccccc12	96902043	NHDIEQXJYYBIDY-ATZNPQOTSA-N	625.015	3.167	0	1	KGAF	
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=CS(=O)(=O)c3cc(N(C)S(C)(=O)=O)ccc3N2)c1=O	100424921	IXGLSUOHVBYTOR-UHFFFAOYSA-N	550.684	3.317	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2	104341688	QMPLOKJGPGOIMT-WIOYSNFSSA-N	560.736	3.402	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cccc(F)c3F)CC2)C1	118809145	WWXJDLQTHPTLSY-UHFFFAOYSA-N	502.529	3.329	0	1	KGAF	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C12C[C@@H]3C[C@H](CC(CNC(=O)[C@@H](N)Cc4ccc(O)cc4)(C3)C1)C2)C(=O)O	150560259	LXNMIMAPNBPPFF-YNXPHEODSA-N	650.842	3.015	0	1	KGAF	
O=C(OC1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1ccccc1I	201997674	MADPBHWUZRXPHX-QHCPKHFHSA-N	568.362	3.370	0	1	KGAF	
COC1CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1	221964577	NACVKCOLDCPLQV-SANMLTNESA-N	726.777	3.394	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(Br)cnc3[nH]2)cc1	586933375	MXOUPSDDZSKJHA-UHFFFAOYSA-N	514.361	3.465	0	1	KGAF	
C[C@]1(c2cccc(C3CCC3)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292309	WVEUULYBJIHPBM-JUWHKGNFSA-N	608.615	3.218	0	1	KGAF	
COc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1-c1ccccc1	587305187	CWVVCTOONOCCMU-NVGCTPTOSA-N	642.657	3.487	0	1	KGAF	
COC(=O)c1cccc(OCCOc2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587307479	JRWIZPIUFOKSBF-YXLOZYTJSA-N	730.719	3.056	0	1	KGAF	
Cc1ccc2c(c1)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc(N)ccc1S2	587323539	RQTZXZBHZNJZKS-PAGWLHIMSA-N	657.697	3.195	0	1	KGAF	
Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O	587744722	SOMIHKVWDPLMOY-RFGVTQJFSA-N	772.713	3.251	0	1	KGAF	
CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1	653740775	YXLQJZQRBVGUCM-SVFBPWRDSA-N	508.598	3.245	0	1	KGAF	
CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2[C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)CC1	962773776	XQTXQYBRCKAKJC-UGKGYDQZSA-N	528.531	3.209	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]12C(=O)Nc1cccc(C(F)(F)F)c12	963705967	SRLUMRGUAHWUTE-HEKZAOSPSA-N	525.483	3.015	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@@H]2OCCN[C@@H]2c2cc(Cl)cc(Cl)c2)cc1F	1857646943	NIIIYJIOHFNWRI-SJORKVTESA-N	523.370	3.412	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@@H](C)CC[C@@]2(CC(=O)O)Cc2cc[nH]c(=N)c2)c1O	2356295711	IQWKWCRYSIEYSY-ZMZBXQPMSA-N	782.932	3.266	0	1	KGAF	
CC(=O)OCC1=CO[C@H](OC(=O)C=C(C)C)[C@@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)COC(=O)CC(C)C	2356480524	HCGUNEDCTVLVNP-QHWQHVLLSA-N	522.591	3.134	0	1	KGAF	
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)C[C@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C	2356620518	VRIIDCOLNSFSHH-ZKJLUBGRSA-N	638.883	3.296	0	1	KGAF	
CO[C@H]1C[C@H](C)[C@]2(O)O[C@@H]1[C@H](OC)C[C@H](C)CC(C)=C[C@H](C)[C@H](O)C[C@H]([C@H](C)[C@H](O)C(C)=C[C@@H]1CC[C@H](O)[C@H](O)C1)OC(=O)[C@@H]1CCCCN1C(=O)C2=O	2356696830	UOTBIMODICGSPR-ZMLBXSGNSA-N	765.982	3.221	0	1	KGAF	
COc1ccc([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)cc1	2356726889	ZYWZJZVJJDVSCH-BTYSJIOQSA-N	718.804	3.330	0	1	KGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1	66167254	IPGIUZVUFKKRAX-DPGKKZRPSA-N	649.833	3.060	0	3	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	4326332	WHQZSIHYJXDGOL-LJAQVGFWSA-N	627.746	3.494	0	1	KGAF	
CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	14414570	OMVRKRVDDRUXPW-HWYQIZSTSA-N	500.684	3.183	0	1	KGAF	in-man
N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2Cl)C(=O)c2nccs2)C1	26500733	CTVGDUDNNKYLJB-SAAIGDAKSA-N	678.259	3.374	0	1	KGAF	
C[C@@H](c1ccccc1)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	27561529	AEWCNAURTILZJX-YIBKTFNBSA-N	648.760	3.316	0	1	KGAF	
C[C@H](NCCN1CCOCC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	28345848	DKMUIQJKELMNOP-HOMOBGQPSA-N	659.275	3.413	0	1	KGAF	
COC(=O)C(C)(C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12	28567469	YMGJKVPXVWOESY-AITRBZJLSA-N	638.408	3.449	0	1	KGAF	
COC(=O)c1cc2c(cc1Cl)SC(N(N(C)C)S(=O)(=O)c1ccc(Br)s1)=NS2(=O)=O	28814812	SDJKJGUEOCBRES-UHFFFAOYSA-N	574.909	3.269	0	1	KGAF	
N=C(N)NCCC[C@@H]1NC(=O)c2cccc3c(Nc4ccccc4)cc(nc23)-c2ccc(cc2)C/C=C/C[C@@H](C(N)=O)NC1=O	42804643	MNUVTPNXWNAOHI-HZYNCFBMSA-N	604.715	3.480	0	1	KGAF	
COc1ccc(-c2cccc(S(=O)(=O)N[C@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1OC	44359425	FDTIAXFNZOZOMK-HHHXNRCGSA-N	593.750	3.132	0	1	KGAF	
O=C(NCC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCOc1ccccc1)OCc1ccccc1	82193259	ZCJIFPAOVQBLKE-SVBPBHIXSA-N	531.609	3.294	0	1	KGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	82213644	JQMVWKISHAPIAI-GMQQYTKMSA-N	535.685	3.459	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1	82236400	HILIHQLVMDWEOY-JWQCQUIFSA-N	526.703	3.219	0	1	KGAF	
CCCCN/C=C1\C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21	84672117	SHHRVERJYITQRY-RJRBJHNLSA-N	670.829	3.476	0	1	KGAF	
CCNC(=O)Nc1sc2nccnc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)CC(C)(C)OC3=O)CC1	84758444	DMAOKINPKSSOBB-VWLOTQADSA-N	514.652	3.245	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)O3)cc1	95782087	VTZCGURGDBFURR-IABYTQIASA-N	625.744	3.475	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4cnccn4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95833763	YYKVEMQVZHUPPE-OSWQYVSFSA-N	562.627	3.122	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)O3)cc1	95853174	MUKJFPBMZZWRIE-PHVLTXCSSA-N	568.696	3.243	0	1	KGAF	
CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2	96270477	WIKACCNWRBUOFC-HARNHZBSSA-N	579.157	3.067	0	1	KGAF	
O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3cccc(F)c3)c2c(=O)[nH]1	114403548	MLUCCAMJMIYYED-UHFFFAOYSA-N	506.519	3.297	0	1	KGAF	
COc1c(OCCCCO)cc(C(=O)Cn2nc3c(C)cc(OCC4CC4)nn3c2=N)cc1C(C)(C)C	115493873	CTSXGMNWFUBMOP-UHFFFAOYSA-N	511.623	3.448	0	1	KGAF	
CC(C)S(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2c(F)cc(-c3cccc(C(=O)OC(C)(C)C)c3)cc2s1	145510981	BMQWCACNEMPCGT-OAQYLSRUSA-N	599.728	3.327	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12)C(=O)O	150603039	DHJAJDOKZZMGHH-ZJXGJYNCSA-N	868.041	3.291	0	1	KGAF	
Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1Cl	169322900	QQUUFEFCHOAQKI-OAVAYRAUSA-N	599.172	3.401	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)Nc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	169354352	WGVIZGHLTGOSOG-JXIXSXHNSA-N	897.161	3.093	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3cccnc3)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(=O)c1cccnc1)[C@@H]2OC(=O)c1ccccc1	238767741	VVKMSBJVPBLQCZ-VFJPFBGRSA-N	774.776	3.198	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)C[C@@H](CCCCCCCCC(C)C)OC1=O	473137245	XHHJAKOHAZAXSJ-MXFSQUAJSA-N	754.023	3.014	0	1	KGAF	
CC(C)(C)[C@]1([C@@H](Oc2ccc(Cl)cc2)n2cncn2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286720	SLBZATYQLBFSAV-LOKDZALMSA-N	710.136	3.204	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCC[C@H](Cc4ccccc4)C2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311119	AKDQGJYQZUPPPP-RSQAGPHSSA-N	604.652	3.068	0	1	KGAF	
Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3CCN(C)CC3)nc12	587794383	MGKSRZDYXKNMEK-YCRPNKLZSA-N	500.416	3.280	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12	587801998	JQFMYVQOVJXPPX-WBOGJMANSA-N	544.289	3.047	0	1	KGAF	
Cc1cnc([C@]2(NC(=O)c3c(C)nc4c(OCc5c(F)cccc5F)cccn34)C[C@H](O)[C@H](O)C2)s1	1772631164	IFVNOFBCNFLDCF-HBNMSFMJSA-N	514.554	3.406	0	1	KGAF	
CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(OC5CCOCC5)nc4cn3)nc2)CC1	1857643341	APAHFHKIFRURKF-UHFFFAOYSA-N	534.665	3.088	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@H]([C@H](O)C(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)[C@H](OC(=O)C(C)C)C1=C3[C@H](OC(C)=O)C(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@H]12	2356418918	AKBCEXILHLAVQT-PDPOJSSSSA-N	728.788	3.478	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(C)[C@H](C(C)=O)CC[C@]2(O)[C@]2(O)CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12	2356428720	VBCXOSHRKXVLTQ-WRXBVRDQSA-N	526.626	3.122	0	1	KGAF	
COC(=O)C[C@@H]1[C@H](C)C(=O)[C@]2(C[C@]3(O)[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@]3(O)O2)[C@@H](OC(=O)C(C)C)C1(C)C	2356507114	PHEJEYDERYKGGN-IBQCADGYSA-N	590.666	3.255	0	1	KGAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@@H]1OC(=O)c1ccccc1)[C@H]3O	2356692496	YATPLBAZZHVBDF-JCWBGJPNSA-N	552.620	3.459	0	1	KGAF	
CNC(=N)NC[C@@H]1C[C@H]2C[C@@H](C=C[C@]2(O)C[C@H](CCc2ccc(O)c(OC3CCNCC3)c2)OC(C)=O)[C@@H]1C	2356775717	QAXDKIOQDDPTJC-UJZAECESSA-N	542.721	3.101	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)C[C@H](O)[C@@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]23C(=O)O[C@](C)(C=CC=C(C)C)[C@H]13	2356792607	JXQSTYNCEXSPKS-JUMSXPHYSA-N	905.088	3.120	0	1	KGAF	
CCCCCC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)NCCN(C)C	2356815174	CPIYZAPNQAZLNF-RNIIPFGESA-N	508.729	3.145	0	1	KGAF	
CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1	72135994	HIQSRPQGVZYTKV-HHHXNRCGSA-N	571.675	3.046	0	3	KGAF	
CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C	14947912	MRDHFZJRJNYFNI-WADMKTPGSA-N	592.668	3.451	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)NCCCc1ccccc1	26388747	VNQCCUAWMCKSAK-NMIKNOPISA-N	683.894	3.264	0	1	KGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2cccc3ccccc23)C1)C(=O)COc1c(F)c(F)cc(F)c1F	26637292	CTJOSQUKQMFBCP-ZOCZFRKYSA-N	603.525	3.227	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)OCc4cc(CCC(=O)OC(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O	26729633	QHESSMRARDPMJF-PLDKIBDUSA-N	520.475	3.307	0	1	KGAF	
COC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1CC(C)(C)OC1=O	27902250	NICBREYYYUTSSY-ROXDYWFKSA-N	573.731	3.349	0	1	KGAF	
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1	28002253	FDCOCMQCSJDOLN-KCHLEUMXSA-N	698.745	3.249	0	1	KGAF	
COC(=O)[C@H]1C(=O)[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@@H]2CN3CCc4cc5c(cc4[C@H]3C[C@@H]21)OCCO5	29213847	JMDWGLUOIWGMQK-NLMFHEQPSA-N	581.618	3.007	0	1	KGAF	
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1	70463374	FOTQXLYFKKVZMB-DYESRHJHSA-N	532.981	3.399	0	1	KGAF	
CC[C@H](C)CNC(=O)[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	80034731	PIKMEJCYGLUULJ-OXQUHWIWSA-N	700.922	3.260	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95610554	OUGONPIBNDBFDE-CUPIEXAXSA-N	818.973	3.063	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1cnccn1	95711393	PYTNMJPAALFGKU-CERCMOPBSA-N	501.587	3.034	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)Cc1ccncc1	95833300	FNAAMGRZYPAMNF-XMERXJNXSA-N	556.660	3.374	0	1	KGAF	
COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2nc(C)c3c(c2c1)C(=O)[C@H](c1c(C)nn(C)c1C)C3=O	103292131	WABPFTQCKJZJIN-ATIYNZHBSA-N	560.632	3.119	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	104470362	JFNVAGHTXMYWQH-ZUMLUNCXSA-N	540.657	3.435	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)Cc3ccccc3OC)C2)c1	104608242	OJFGDIWSBGVOAC-PVHODMMVSA-N	518.610	3.282	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)COc4cccc5ccccc45)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105127259	ZAVCKBYCERFGAG-AREMUKBSSA-N	627.746	3.198	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CN(C(=O)NS(=O)(=O)c2ccc(C)cc2)C3)cc1	117610188	SPUDJXUKNCSCHD-UHFFFAOYSA-N	528.612	3.228	0	1	KGAF	
COc1cccc(F)c1C(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1	118805567	USZNWFJQMFPPHA-UHFFFAOYSA-N	514.565	3.198	0	1	KGAF	
CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)OS(=O)(=O)O	135627732	WKYNRZGNFRKSLN-ZIOQXUTKSA-N	532.740	3.323	0	1	KGAF	
CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(Oc4ccccc4)c3)cc2s1	144115332	XXQLUKPZPCZZTM-QFIPXVFZSA-N	545.664	3.246	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169320589	ZZWUQYGFPYGYRB-LXGYDSHWSA-N	798.933	3.248	0	1	KGAF	
CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)cc1-c1cccc2c1COB2O	206972466	ZHTMZDFTHVCJLK-UHFFFAOYSA-N	506.458	3.380	0	1	KGAF	
COC(=O)[C@H]1C[C@@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	222939980	CXGFHAFDFOMUEC-NFDUJVPWSA-N	591.640	3.487	0	1	KGAF	
COc1cc(C[C@H]2C(=O)OC[C@H]2Cc2cc(OC)c(O)c([C@H](CO)[C@H](O)c3ccc(O)c(OC)c3)c2)ccc1O	238755614	BWOAMGHNXHLWMX-VLSDACPESA-N	554.592	3.213	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccoc3)[C@@H](OC(=O)c3ccoc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O	238787061	OKTFNZXXCUYYLC-YCOXDQRJSA-N	674.652	3.185	0	1	KGAF	
COc1cc2c(O[C@@H]3OC[C@H](OC)[C@H](OC)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	253681817	FCOQWUOWHWHTJP-FMWRLIIDSA-N	540.521	3.049	0	1	KGAF	
CC[C@H]1OC(=O)C(C)=C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)[C@@H]2NN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C	253853726	PXOWTSULLNXFCM-HCHPXFBJSA-N	595.778	3.249	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](NC(=O)CCc3cccnc3)C(=O)O[C@@]21C	299820644	CSLROGXWDMUGKT-JQUGDYTFSA-N	759.938	3.055	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC	299876035	DYWKRJNQBJTUMC-JUXOCIIHSA-N	505.011	3.087	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3nccnc3I)[nH]c2c1	587186064	FWNQPGUJCNGSTR-UHFFFAOYSA-N	507.313	3.434	0	1	KGAF	
O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)OCc1ccccc1	587204452	YTWGDSVLVZWFNX-MUUNZHRXSA-N	585.661	3.414	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cn1nc(C)c(Cl)c1C	587283898	FSEIBUABLOAZNW-QBZAKTHRSA-N	695.121	3.161	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Cl)c(Br)cc2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290299	UHTZFJGLAQEGAP-ABPSVTMWSA-N	653.837	3.192	0	1	KGAF	
Cc1ccc2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(Cl)nc2c1C	587292271	VWKABOJXNVDQTC-RSOFEBEFSA-N	636.053	3.456	0	1	KGAF	
COc1ccc(C2=C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3c(OC)c(OC)c(OC)c(OC)c3O2)cc1	587316483	RGBWGOAWBJOQRI-KEIYHQTNSA-N	788.755	3.268	0	1	KGAF	
N#CN=c1sc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)nn1-c1cccc(Br)c1	587322687	WUSMLROHSLWJFN-YMXKXRPKSA-N	801.628	3.231	0	1	KGAF	
COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(C)C	587333695	WVUKMNDPKSNMAW-SCYHGVNASA-N	923.964	3.291	0	1	KGAF	
Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCN(C)CC3)nc12	587795498	OYRPIPVZNAIFDO-QVKFZJNVSA-N	500.416	3.280	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1cnc2nc(N)nc(O)c2n1	962999263	UXKYSMVXPMPOPY-QHCPKHFHSA-N	534.960	3.125	0	1	KGAF	
CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]21C	2356365095	FFKQLJZSGXYLOH-GMXAOCFESA-N	664.877	3.249	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccoc3)CC[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](OC(=O)c1cccnc1)[C@@H]2OC(=O)c1ccoc1)[C@H]3OC(C)=O	2356403778	URQPCKDYFMWKKX-HVDAJABOSA-N	695.674	3.448	0	1	KGAF	
C[C@@H](CO)CCC[C@@H](C)[C@@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356459738	XKKUSYWDICPRRU-RHMBOJRZSA-N	532.740	3.325	0	1	KGAF	
C[C@@H]1CC[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@@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	2356533399	CRXRQFFODZQTFZ-CPUGSGEDSA-N	764.994	3.200	0	1	KGAF	
CC(C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O	2356545109	MOHJMEJNJVKXED-KLLDHOPQSA-N	703.874	3.445	0	1	KGAF	
CC(=O)CCCC[C@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C)C(C)C	2356609341	WPASHCDGVMUZKC-DFCKUFFWSA-N	743.003	3.281	0	1	KGAF	
CC(=O)Nc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@@H](OCc3ccccc3)[C@H]2NC(C)=O)cc1	2356738813	BRRLZBJNADMRRF-IXYVTWBDSA-N	534.609	3.417	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=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	2356797889	OOROSWAVDCMMPU-JRLCBEDLSA-N	696.750	3.280	0	1	KGAF	
C[C@H](CCC(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356873936	YKGWNUNKCNTZLA-PLOKNTTGSA-N	557.750	3.241	0	1	KGAF	
COC(=O)Cn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(OC)cc3)(C(=O)OC)[C@@H]21	95601337	XBTSZXUGXQMXEO-TUDCREIJSA-N	599.684	3.472	0	3	KGAF	
CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12)C(C)C	257370876	CYNVLFGDEQQUPE-YCPMYFDDSA-N	546.580	3.196	0	3	KGAF	
CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4528262	BVWVSHWZTVODMW-IZZNHLLZSA-N	525.646	3.422	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(CC(C)C)cc4)nn3C)nc2n(CCC)c1=O	13559722	IHRLDLKQHZGWQQ-UHFFFAOYSA-N	505.623	3.487	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CC(=O)NCCCc1ccccc1	26388755	VNQCCUAWMCKSAK-JFXVPIIASA-N	683.894	3.264	0	1	KGAF	
COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)O1)Oc1cccc(I)c1	26574806	QNGXWBYGKWHMHF-YENVUFTKSA-N	602.326	3.046	0	1	KGAF	
O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(OCC3CCNCC3)ccc2n1Cc1ccccc1	26671700	YYRJHSCTKIEVOI-MHZLTWQESA-N	590.702	3.230	0	1	KGAF	
CC(C)C[C@H](NC(=O)c1cc(C(=O)NCc2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C	28644385	VBTSWTACQXLTDG-MOBIUZRASA-N	687.904	3.209	0	1	KGAF	
CNC(=O)[C@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21	28706033	HVVSWEOLFRVKBS-UKILVPOCSA-N	504.675	3.025	0	1	KGAF	
CS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NS(=O)(=O)c3ccc4cn[nH]c4c3)C2=O)c(F)c1	29125887	UXNRJAGTOYJBPK-OAQYLSRUSA-N	542.614	3.246	0	1	KGAF	
Cc1ccc(CNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)cc1C	64553954	XCDHVLSPYCOLFS-PIKZIKFNSA-N	539.698	3.494	0	1	KGAF	
COc1ccccc1CNc1nc(N2CCCN(C(=O)c3cnccn3)CC2)nc2cc(OC)c(OC)cc12	82118892	FZGOGEFUMHBOCO-UHFFFAOYSA-N	529.601	3.410	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1	82199248	FXAZLJSXKLKZEZ-RTWAWAEBSA-N	528.583	3.415	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)OC	95541925	BHWORCLSCSDDIS-MFRIVUHFSA-N	778.001	3.039	0	1	KGAF	
COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCCn2ccnc2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1	95558042	MYGBLMSHDDZFGU-LOFFRUMASA-N	769.944	3.347	0	1	KGAF	
C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	95608231	MFEIHBNBGIOQAR-UZTLDWKESA-N	736.778	3.118	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95821658	PPWODYDMFVHKPN-URCRQUEMSA-N	600.738	3.382	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95846663	HPUYAVSHZWULCP-YMJPAYASSA-N	578.670	3.373	0	1	KGAF	
CCCNC(=O)N1CC2(CCN(C(=O)Cc3cccnc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	95865170	WSTATOHYJLSPFS-HSZRJFAPSA-N	505.619	3.143	0	1	KGAF	
CC[C@H](COC)Nc1nc(N2CCC(CNC(=O)c3ccc4[nH]nnc4c3)CC2)nc2cc(OC)c(OC)cc12	105136429	GTIRYGIHFIHGMS-LJQANCHMSA-N	548.648	3.402	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1CC)C1CCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC	224560792	QBUJVJYBUBYHAE-WLIMIHMPSA-N	816.123	3.238	0	1	KGAF	
CC[C@@]1(O)CN2CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)C[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C[C@@H](C2)[C@H]1O	255271645	ULPFMUNQFBVOCZ-DAPTVKKKSA-N	768.952	3.420	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1	257524084	QOOMNXCRAXXTJZ-CMANQGMOSA-N	678.816	3.186	0	1	KGAF	endogenous,in-man
Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)(C)C)Oc3ccccc3)O2)c(=O)nc1O	299804615	QIBKQTXHBSUGPL-KYRXNGCHSA-N	507.480	3.234	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(OCc4ccccc4F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292810	CRWHISOXYHUGAZ-XJSBJYOESA-N	646.620	3.355	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1CN(C(C)C)C(C)C	587296306	XSKKGINFBJYYEP-BGQHGEOJSA-N	665.736	3.265	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@@H](c4ccccc4)Oc4cc(O)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316526	RPCTVVOUZITEHT-GVEBUZJRSA-N	656.640	3.021	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3cccs3)c3ccsc3CCN2Cc2cccnc2)c1C(=O)OC	963018564	WYOVJBBOTODDQW-XMMPIXPASA-N	509.613	3.371	0	1	KGAF	
CCOC(=O)[C@]1(c2cc(OC)c(OC)c(OC)c2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963133557	BNTPQRGTHONROR-OWJWWREXSA-N	522.576	3.222	0	1	KGAF	
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2OC(F)F)n1	1772630023	YRAJWLXFLNUFCD-UHFFFAOYSA-N	664.711	3.463	0	1	KGAF	
COCC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](OC(=O)N4Cc5ccccc5C4)C[C@H]2C(=O)N3)CC1	1857626615	DTAWGRFCAIPHNW-WGERDMOQSA-N	757.907	3.022	0	1	KGAF	
COc1ccc(/C=C/c2nc(N3CCC(CCNS(N)(=O)=O)CC3)c3cc(OC)c(OC)cc3n2)cc1	1857632947	QHELZRZNTFHTBH-RMKNXTFCSA-N	527.647	3.226	0	1	KGAF	
CC[C@H]1C=C(C)[C@@H](O)CC=CC=C(CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2OC)C(=O)O[C@H]([C@@H](C)O)CC=C(C)C=C(C)[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O	1857634374	RTJMQEYDAHTKPW-VYUXWRIHSA-N	825.002	3.089	0	1	KGAF	
COc1ccc2c(c1)CCN(C(=O)C[C@](C)(O)CC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1	1857641232	IPPAERJETDTXRQ-BVAGGSTKSA-N	534.632	3.199	0	1	KGAF	
CC=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(=O)C[C@@H](C)O)C(=C1C)C2(C)C	2356374254	RGIOWJFHWLDTRO-DKVJRJNRSA-N	875.965	3.139	0	1	KGAF	
CC[C@H](O)CCC=CC=CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)C=CC=CC[C@@H](O)C(C)=CC=CCC[C@H](C)CC)[C@@H](O)[C@H](O)[C@H]1O	2356399536	YKYGJTLYLZXNDB-PAPGHWANSA-N	903.028	3.036	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	2356429888	KWDLKNNQGMAHJR-MGSBGFIHSA-N	916.086	3.016	0	1	KGAF	
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)CC[C@]2(C(=O)O)C[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356535079	NZQYKLUUXPXSEM-WAFOTXJDSA-N	650.850	3.001	0	1	KGAF	
CO[C@H]1C[C@](O)(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	2356563695	AJNFBXKKUJNLID-TZQYPTNPSA-N	534.690	3.459	0	1	KGAF	
CCCCC[C@H]1CCCC[C@@]1(O)[C@H]1O[C@@H](Oc2cc(C(=O)O)cc3cc(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O	2356564570	UIADUSSFKKAAOF-WKWVSQHASA-N	560.640	3.443	0	1	KGAF	
O=C(Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)C3CCC3)C2)c1)Nc1ccc(C(=O)N2CCOCC2)cc1	61942916	HWUWHHIEPXCMAB-XMMPIXPASA-N	532.641	3.317	0	3	KGAF	
CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O	61945061	YTGAYWVGHILJKH-WTVARKITSA-N	515.054	3.221	0	3	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3cc(Br)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95567961	VOKUEBYCWMUHLW-GCKMJXCFSA-N	556.479	3.390	0	3	KGAF	
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	11615922	OZVBMTJYIDMWIL-HPKDKDBNSA-N	654.606	3.193	0	1	KGAF	
CN(C)C(=O)C[C@H]1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1	26179944	ZNSSDWNRJIFALT-QFIPXVFZSA-N	588.155	3.240	0	1	KGAF	
N=C(N)NCCC[C@H]1NC(=O)N([C@H](Cc2ccc3ccccc3c2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O	26277326	DFOXHMIEIXQOGI-VSGBNLITSA-N	566.706	3.441	0	1	KGAF	
NCC1CCC(C(=O)N[C@@H](Cc2ccc(Oc3ncccn3)cc2)C(=O)Nc2cccc(C(=O)O)c2)CC1	26294120	DPPAJPSBFDNXML-IMQCZEGASA-N	517.586	3.398	0	1	KGAF	
COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)S(C)(=O)=O	27860911	SPAGCMPPUGYUHY-HHHXNRCGSA-N	589.762	3.488	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C	28458791	QKPXPZYQPBWDHS-UVCDWSHASA-N	534.701	3.368	0	1	KGAF	
CCNc1ccc(-c2ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)c1	28639794	BSOFSYHGEFIPJU-VWLOTQADSA-N	559.623	3.465	0	1	KGAF	
CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C1CCN(S(=O)(=O)c2ccccc2)CC1	28895417	XLDFIKMYFHRPJC-SANMLTNESA-N	541.695	3.305	0	1	KGAF	
NC(=O)CC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29561773	QXYSJPMGIVOYKS-NSOVKSMOSA-N	588.108	3.201	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1	36216267	RTMKKGXDPBYWCA-NGDRWEMDSA-N	571.722	3.085	0	1	KGAF	in-vivo
COC(=O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12	36774674	UQUFRFSCUYVXBM-MRBLKTHGSA-N	655.796	3.263	0	1	KGAF	
CCOC(=O)C(C)(C)N[P@](=O)(OC[C@H]1O[C@@H](n2cccnc2=O)C[C@@H]1O)Oc1cccc2ccccc12	44361174	WJMDASQXCQXOHQ-QDQVXBDLSA-N	531.502	3.180	0	1	KGAF	
CC(=O)N[C@H]1CC[C@@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1	49722786	NGDBRADCUXHMDA-UMNYJUJISA-N	530.660	3.001	0	1	KGAF	
C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(F)(F)F	53312922	ANYRGKDIMNZCCO-GFCCVEGCSA-N	526.459	3.191	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)[C@@H](C)c3ccc4cc(OC)ccc4c3)C2)c1	82214113	WGWXDGNJNGLVJI-FNLHRSDSSA-N	506.599	3.255	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C	82236526	KWPXILYMTHUBBH-QMMLZNLJSA-N	525.115	3.108	0	1	KGAF	
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@H]2CO)c2cccc(OCC(=O)O)c2)cc1OC	84706473	BMHHSAHMWBFZQC-XHVASCMLSA-N	641.714	3.248	0	1	KGAF	
COc1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1	95606288	KIKLUNVCYSNJTN-KMSCUOMXSA-N	842.951	3.261	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1cccc(F)c1	95703193	QVNQHTMXBCFPJC-ASHZAFPQSA-N	598.697	3.130	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O	95755187	PROAVNUGSAEHPP-OXYPMYLPSA-N	613.719	3.385	0	1	KGAF	
CC(C)COc1cccc([C@H](CS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c2ccccc2)c1	96172656	FFXYDVNBCRXGDW-XMMPIXPASA-N	500.617	3.183	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NCCO)c(OC)c1OC	104590582	WAAXJYJDOBGOBQ-MLACNSTMSA-N	540.657	3.318	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C(=O)N2CCNCC2)C(C)C)cs1	104939097	DFNILRSESYQVQA-XMMPIXPASA-N	550.685	3.386	0	1	KGAF	
COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)C[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	162240170	QSEZVPPIALQKHF-CDPVQLQCSA-N	741.823	3.157	0	1	KGAF	
CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4ccc(F)c(F)c4)cn32)C2CCCCC2)CC1	169325502	HEMOXCULECZESD-WIOPSUGQSA-N	513.633	3.420	0	1	KGAF	
C[C@H]1O[C@H](C[C@@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	169369929	VXKCOWQWIMVHEX-MMBNRVHZSA-N	841.911	3.454	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2O[C@]12CCNC2	220139648	SQLBMJAHKLVVEE-WSUMRGMKSA-N	567.484	3.361	0	1	KGAF	
CC(C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H]([C@H](O)c2ccccc2)NC(=O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C	238736978	YCOHIMQJGPGODE-BLFXJRSOSA-N	584.717	3.067	0	1	KGAF	
C/C=C(/C)C(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2[C@]1(C)COC(=O)c1ccccc1	238738101	OTHCHCNQKHHGNQ-PHEQUDGUSA-N	550.648	3.169	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	238777487	NFJKQANKUCVGAW-MGUDPPMXSA-N	534.701	3.379	0	1	KGAF	
CO[C@@H]1[C@H](OC(=O)c2[nH]cnc2C)[C@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C	253633059	DEYGWLUFPIVBEH-NNGOBPNTSA-N	593.589	3.206	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	299881421	NYUYPPYQCBDJSL-WQDFSMHNSA-N	517.667	3.002	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](n2cc(-c3ccccc3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	473154680	KFCARHIGQLDHLY-FGJVTCRTSA-N	611.592	3.435	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(I)cnc4[nH]3)cccc12	586937461	QQJOLLYCJBDCCI-QGZVFWFLSA-N	606.494	3.065	0	1	KGAF	
COC(=O)c1cccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12	586943154	PFIXISGQZYIONI-UHFFFAOYSA-N	517.199	3.396	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(O)cc2)[C@H]1[C@@H](C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2)CC1)O3	587287756	ZCBKQRHQUDCWRR-FVLAVUCPSA-N	720.171	3.382	0	1	KGAF	
C[C@]1(c2ccc(F)c3ccccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293694	NXEXOHZKTYRQRI-NSBDNBHFSA-N	604.583	3.104	0	1	KGAF	
COc1ccc2c(c1)[C@@]1(C=C(c3ccccc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318027	YFXJNGZWHGMBRZ-QPBKTWBUSA-N	668.651	3.234	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(OCc4cnc(Cl)s4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587321908	TUZQATRXYQHELQ-CVIZDBQZSA-N	670.092	3.326	0	1	KGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587372576	FKNXDLXXPBTWNY-QMHWCDLVSA-N	503.529	3.023	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1ccc(Br)cc1SCCS(C)(=O)=O	961789771	VYEJSDDANXGZTQ-UNCTUWKVSA-N	674.639	3.367	0	1	KGAF	
C[C@@]1(c2ccccc2NS(=O)(=O)c2ccccc2C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963209430	WUSCROGCAAWRHK-ZYLNGJIFSA-N	559.570	3.251	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C[C@@H](N)C(=O)O)cc1Br)=NO2	1772575715	RPGUXLHCNCEFRX-WTGRHJARSA-N	761.056	3.472	0	1	KGAF	
CN1[C@H]2CC[C@@H]1CN(C(=O)Cn1cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n1)C2	1772593085	HGBQHGYHERECQG-CALCHBBNSA-N	570.988	3.405	0	1	KGAF	
NS(=O)(=O)c1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1	1772608806	HJGDRSSZNLREKX-GYHMKYFYSA-N	553.078	3.323	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOCC2)NC(c2nc(CC(=O)OC)cs2)=N[C@H]1c1ccc(F)cc1Br	1772614411	WWVJRMAALORPGL-NRFANRHFSA-N	581.464	3.001	0	1	KGAF	
O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1	1772618018	VOALEHQCPCCOSX-WAPCQROESA-N	516.575	3.431	0	1	KGAF	
NS(=O)(=O)c1ccc(NC(=O)CC2(CNCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CCCCC2)cc1	1857550380	ZOMRHOHYQLPANW-UHFFFAOYSA-N	668.792	3.470	0	1	KGAF	
COc1ccc(C2=NN(C3CN(C(=O)CN4C(=O)CC5(CCCCC5)CC4=O)C3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC	1857564361	PRXHKALDWKQKHD-XZOQPEGZSA-N	562.667	3.143	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3OC(=O)N(C)[C@@H]3C2)cc1	1857765746	HRNXBLXENLBDFN-KFRGZICISA-N	589.711	3.022	0	1	KGAF	
NC(=O)C1CCN([C]2C=C(c3noc([C@H]4CCCN4Cc4cccc(OC(F)(F)F)c4)n3)C=CN2)CC1	2356314474	NZVKMJMDAPYPHB-HXUWFJFHSA-N	517.532	3.492	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](O)C(C)(C)[C@H]2C[C@@H](OC(C)=O)[C@@]3(O)O[C@@]4(C)OC[C@@H](OC(C)=O)[C@H]4[C@H](OC(=O)c4ccccc4)[C@H]3[C@@]2(C)[C@H]1OC(=O)c1ccccc1	2356330059	DSEMPJSEBYXTKS-JCMIILOVSA-N	738.783	3.357	0	1	KGAF	
COc1ccc(C(=O)O[C@@H]2C[C@](C)(O)C=C(OC(C)=O)[C@@]3(C)[C@@H]2[C@](O)(C(C)C)C[C@H]3OC(C)=O)cc1	2356645486	RZXUNWTYRWPUFW-MOLJUIEMSA-N	504.576	3.167	0	1	KGAF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](OC(C)=O)[C@@H]3O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@@H]4[C@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)C1(C)C	2356679384	RVLZXAPHPWBNFL-PENOTCSLSA-N	738.956	3.242	0	1	KGAF	
COC(=O)[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)C[C@H](O)[C@]3(C(=O)OC)CC[C@]21CO	2356689172	ZXXFQNXMLBUIHM-DJETUFOYSA-N	562.744	3.389	0	1	KGAF	
CC(=O)O[C@@H]1C=C(C)[C@H](OC(=O)C(C)C)[C@@H]2[C@H](OC(C)=O)[C@H](C)C[C@]2(O)C(=O)[C@@H](C)C=CC(C)(C)[C@H]1OC(C)=O	2356822859	GGKQJKPLGLUFPB-GPQFOTFUSA-N	564.672	3.484	0	1	KGAF	
COc1ccc2c3c4n(c(=O)c2c1OC)[C]1C=CC(O[C@@H](C)C(=O)NCCCN(C)C)=CC1=C4C=CN3	2356830607	MZMXICVNYJYDRN-INIZCTEOSA-N	503.579	3.032	0	1	KGAF	
C[C@H](CC=Cc1ccccc1)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@H]1O)Cc1cc[nH]c1	2356835336	KQZHTPMYDLWGMP-BKQODYSVSA-N	753.805	3.422	0	1	KGAF	
O=S(=O)(N[C@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)[C@H]2CCCC[C@@H]12)OCC(Cl)(Cl)Cl	38152191	ORQILLPOCQBVNP-CKIJPRSSSA-N	577.163	3.376	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)Cc1ccncc1	61947752	AGORTOPMOHYRAG-WZOHSFFVSA-N	503.603	3.081	0	3	KGAF	
Nc1ccccc1CNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4201669	ZVJDEDRQUWEYJM-XTEPFMGCSA-N	544.652	3.430	0	1	KGAF	
C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC(CC(=O)O)CC(=O)O	13776489	WZDWKOSZCATPMK-UZBYRKPDSA-N	525.602	3.454	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc(F)cc4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	27308036	AGUKIRBVIBSWFH-UHFFFAOYSA-N	575.645	3.075	0	1	KGAF	
COc1cc2nc3c(c4c2c(c1OC)N(C(=O)CN1CCN(C)CC1)CC4)CCc1cc(OCCCN2CCN(C)CC2)ccc1-3	28022783	SIYUHBPKQVRPHX-UHFFFAOYSA-N	628.818	3.170	0	1	KGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3nc(O)n(CCc4ccccc4)c2c13	34379951	AYWRQLONVLQOJQ-LJAQVGFWSA-N	508.534	3.378	0	1	KGAF	
CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C	40525905	CTXABLDXCRFKKK-CHQSNSNVSA-N	540.790	3.148	0	1	KGAF	
CNC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O	42850913	WSGGTOJSAKUDAJ-UHFFFAOYSA-N	537.668	3.163	0	1	KGAF	
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCC(=O)NO)CC2)n1	43194919	CPVQCNWGDCIQEW-UHFFFAOYSA-N	531.042	3.217	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C(C)C	43315969	XESKRTWBOYRKRZ-QDXXISHVSA-N	614.743	3.379	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(NC(C)C)nc(NC(C)C)n4)CC3)c(F)c21	71317008	AIYYHQRTMKAAQX-UHFFFAOYSA-N	530.580	3.150	0	1	KGAF	
CN(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CS(=O)(=O)c1ccccc1	82154833	ZFCUEBJJRLQVHY-KAGYGMCKSA-N	525.593	3.124	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236737	JUWDKXSAMIVYNB-GABIRTJKSA-N	517.070	3.322	0	1	KGAF	
CCCC(=O)Oc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1	84632117	JXWZPSPIJGIVDN-VMPREFPWSA-N	627.698	3.238	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95542534	IKTWAJYRQBBRIB-OUTCNHDXSA-N	762.953	3.097	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccco3)C(C)=C1C2(C)C	95551310	ALYCNCTXENAHTH-VCVYQWHSSA-N	839.888	3.423	0	1	KGAF	
CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)COc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O	95610367	XQSHLXBQFWUOQZ-UYFSSDKWSA-N	793.966	3.295	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1	95701534	DQXOTYCHMPVTOU-JVAFGIKQSA-N	569.680	3.307	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O	95754592	JQTAMOVETDCWGS-HNPLUWAHSA-N	589.649	3.376	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(C)(=O)=O	95846025	XSAPARVONWBHKR-HIAVRWOZSA-N	625.810	3.174	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccncc1	96270498	ZCPCTTGIWPMMDV-RRPUWOKSSA-N	502.059	3.151	0	1	KGAF	
N=C(N)NCCC[C@@H]1N[C@H](CNC(=O)c2cnc3ccccc3n2)CCN(CC(c2ccccc2)c2ccccc2)C1=O	118692021	NLQZQYYRZWYWMJ-SVEHJYQDSA-N	578.721	3.014	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12COC2	144478761	LOWUBHSNTBEJBT-UPCLLVRISA-N	554.441	3.398	0	1	KGAF	
Cc1c(Cc2ccccc2)nnc(N2CCN(c3ncc(C(=O)N(C)CCO)c(C(F)(F)F)n3)[C@H](C)C2)c1C	146188581	BRTCBDHYZVDJEV-QGZVFWFLSA-N	543.594	3.272	0	1	KGAF	
CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccc(C#N)cc4)ccc2CC3)cc1	165830516	MIGGMPYARPVNKP-UHFFFAOYSA-N	511.563	3.264	0	1	KGAF	
N=c1ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3cccc(Cl)c3)[C@@H](COC(=O)c3cccc(Cl)c3)O[C@H]12	169332163	ZHTGXJDCIKJLDJ-VBSBHUPXSA-N	502.310	3.410	0	1	KGAF	
COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@@H](O)[C@@H](C(=O)NOCC2CC2)[C@@H]3c2ccccc2)cc1	195520225	VTPOYRYYQYJPIX-BFEYKFSWSA-N	547.604	3.420	0	1	KGAF	
CC[C@](C)(O)C(=O)N[C@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@H]2O	238749254	AISWAKZPXBFYDF-JZHGAZJOSA-N	646.737	3.188	0	1	KGAF	
COCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@H](C)[C@H](NC(=O)OC)[C@H](N)C3)ccc2F)c(F)c1	261122875	JVMZLXCDQMDOEH-HPIXUHPUSA-N	588.587	3.346	0	1	KGAF	
C[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	473114391	NKPVRTWQORIERS-ZWKOTPCHSA-N	594.596	3.140	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5nc(O)nc(O)c5I)[nH]c4c3)cc2)CC1	587183134	VWNSFUISAMSXGV-UHFFFAOYSA-N	599.433	3.078	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cnc3ccccc3c2[nH]1	587231928	XXCDIFFROHRWMN-UHFFFAOYSA-N	664.797	3.311	0	1	KGAF	
CCC[C@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281838	KCNDGUZKBKMMMU-CVIZDBQZSA-N	643.483	3.354	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Br)cc1OC(C)C	587284577	ZVTDOXSPULUJPE-JQEKMVKZSA-N	689.508	3.196	0	1	KGAF	
COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587297322	BKEUKVCDCRZUTH-WXPYQHGQSA-N	694.693	3.499	0	1	KGAF	
Cc1ccc(Oc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cn2)cc1	587306215	PFVGXXKRFQHMEQ-LMWQPGMKSA-N	629.618	3.133	0	1	KGAF	
CCCOc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(OCCC)c1	587310567	ZWKMVKXNEXPTAR-HJSWHDQHSA-N	638.666	3.215	0	1	KGAF	
CCCc1ccc([C@@]2(C(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587311441	SIDOEKRFUUARJB-HJSWHDQHSA-N	606.668	3.400	0	1	KGAF	
O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)n1ncc2ccc(Cl)cc2c1=O	587652894	NEMAQIFGUCZTFH-UHFFFAOYSA-N	552.978	3.160	0	1	KGAF	
CC1(C)C[C@H]2C3=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@]4(C)[C@@]3(C)C[C@H](O)[C@]2(CO)[C@H](OC(=O)c2ccccc2)C1	618005611	GRNFGBBADZIGAQ-JIAWTZROSA-N	873.090	3.235	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1CC1(O)CCN(C(=O)c2ccc3ncccc3c2)CC1	961784509	KEAANIJPHILBIP-ZDCRTTOTSA-N	649.748	3.025	0	1	KGAF	
CCCC[C@@]1(CCCC(=O)O)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961789766	VXXMXBKETPLPRD-IALVYGIMSA-N	523.630	3.019	0	1	KGAF	
C[C@H](Oc1ccc([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cc1Cl)C(=O)O	963688804	WFLAEODSNDRCDS-JYTOHQQHSA-N	538.984	3.395	0	1	KGAF	
N=C(N)NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC[C@@H]2C[C@H]3CC[C@H]2C3)C1=O	1772587323	LLSPVLURZFRKQC-BUSIPVBWSA-N	518.706	3.218	0	1	KGAF	
CC[C@H]1CN(C(=O)C[C@@H](N)c2ccc(F)cc2)CCN1c1nc(N)c2cc(OC)c(OC)c(F)c2n1	1772652715	MUPSFVISWLPMFQ-FUHWJXTLSA-N	500.550	3.025	0	1	KGAF	
N=c1nc(SCc2cc3cc(Br)ccc3oc2=O)c2nc(SCc3ccccc3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	1857544025	YYIQQCRMLSQXJW-UMCMBGNQSA-N	658.556	3.304	0	1	KGAF	
CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=O)C[C@H](N)C(=O)O)CC2)cc1	1911572304	VENAEGAXPLJVLB-VWLOTQADSA-N	528.625	3.365	0	1	KGAF	
CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	2356286058	NEAZVCFXRYQFAR-MYIDKPJBSA-N	520.747	3.030	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H]1[C@@H](C(=O)O)C=C[C@@H]1c1cc[nH]c(=N)c1	2356313561	JSLCSRSBHPTWFQ-CRTDXABBSA-N	723.820	3.092	0	1	KGAF	
N[C@@H]1CCC[C@]1(c1ccccc1)[C@@H]1C=C[C@]2(C(=O)O)[C@@H]1c1cc(O)c(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc1N2C(=O)C=Cc1ccc(O)c([C@H]2CC[C@H](CNc3ccc[nH]3)c3nc[nH]c32)c1	2356355000	QVFILKXBCNGGQQ-KEDNDBRYSA-N	931.012	3.371	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@H](C3(c4ccccc4)CCCCC3)C(CCCO)=C[C@]21C(=O)O	2356363545	MRUWLUOXSHJVOF-VMRZYBAGSA-N	853.922	3.108	0	1	KGAF	
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)[C@H](O)[C@H](O)[C@]23C)C1(C)C	2356555380	SFCNZEYHTLQNER-YNHYUVOESA-N	691.903	3.143	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)CNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356575916	HXFLRJSPDBQFLJ-RSXGOPAZSA-N	603.672	3.175	0	1	KGAF	
C[C@H]1CCC([C@@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@]32C)=NC1	2356653990	TVYPZWCCOPYBIW-GIWCNSGDSA-N	575.787	3.228	0	1	KGAF	
COC(=O)C(CCC=C(C)C)=C1[C@H]2[C@H](O)C(=O)[C@@H]3[C@]4(C)CC[C@H](O)[C@H](C)[C@@H]4[C@H](OC(C)=O)[C@@H](O)[C@@]3(C)[C@]2(C)C[C@H]1OC(C)=O	2356720740	IGKNMILCWNUNMK-VEIAIRDESA-N	618.764	3.446	0	1	KGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(CCc3c[nH]c4ccccc34)C(=O)[C@@]12C	38146116	KGVAVFLSFNMLEC-RPXVOGMMSA-N	517.582	3.091	0	3	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1	203459739	GJKXNPQFYDIZHW-MQPUOXMMSA-N	593.677	3.473	0	3	KGAF	
O=C1CN([C@H](C(=O)NCCN2CCOCC2)C(c2ccccc2)c2ccccc2)C(=O)c2c(Cl)cccc2N1	787319	OKXKFYFXRDYUGU-NDEPHWFRSA-N	547.055	3.383	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	4044825	JVLLYVDNXOJRCJ-LAMXGVLKSA-N	559.461	3.361	0	1	KGAF	
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O	6005071	RNVVFPQNNZBDMQ-RRPNLBNLSA-N	621.735	3.181	0	1	KGAF	
CCOC(=O)C[C@H](NC(=S)NC(=O)c1ccccc1)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1	14979677	PGZAEDVIVLBVDR-BRGVPEGFSA-N	528.627	3.075	0	1	KGAF	
CCOC(=O)[C@@H]1C[C@@H](Oc2c(F)c(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CN1	27103989	GHFFMACRDHXSJW-MSOLQXFVSA-N	585.564	3.308	0	1	KGAF	
COc1cc(OC)nc(N2CCN(C(=O)c3nc(-c4ccc(OC)c5nc(C(F)(F)F)ccc45)oc3CN)CC2)n1	28950260	JQWUZRQDRJVXDJ-UHFFFAOYSA-N	573.532	3.146	0	1	KGAF	
CC[C@H](C(=O)OC)N1C(=O)N(C[C@H](O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O	42805101	SAKIDQNHYJBWGP-VSGBNLITSA-N	600.716	3.338	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(N2CCCCC2)c(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c1)NC(C)=O	43014358	JDSMCQNNQNCZGW-QHCPKHFHSA-N	566.655	3.478	0	1	KGAF	
C[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC[C@@H]1CNS(=O)(=O)C(F)(F)F	49757476	QUQABDQMEBGYEW-UONOGXRCSA-N	593.042	3.398	0	1	KGAF	
CCCCCO[C@H](CN1C(=O)N(C[C@@H](COCCCC)OC(N)=O)C(=O)[C@](CC)(c2ccccc2)C1=O)OC(N)=O	73140654	DXCDTAQKDOXTKV-VPYPWEPUSA-N	578.663	3.034	0	1	KGAF	
CCN(CC)CCCNc1nc(N(C)CCN(C)C(=O)c2ccncc2)nc2cc(OC)c(OC)cc12	82118244	AGZIXRLKQUVODN-UHFFFAOYSA-N	509.655	3.394	0	1	KGAF	
COc1ccc2c(c1)c(CC(=O)NCCN1CCCC1)c(C)n2C(=O)c1cc(OC)c(OC)c(OC)c1	84733984	JKLTYDCWGHZCLH-UHFFFAOYSA-N	509.603	3.427	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@H]1CN(C)Cc1ccncc1	95846170	AIDNMMLWUKBAII-YDHSSHFGSA-N	544.699	3.296	0	1	KGAF	
CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)c4ccccc43)cc2)CC1	101676264	WSPHZWFOMITWJU-XLXZWQMRSA-N	565.740	3.376	0	1	KGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(F)cc1)CC3)NC[C@H]1CCCO1	105229498	ZUVZXSBCABNLOL-OAQYLSRUSA-N	529.572	3.437	0	1	KGAF	
COc1ccc2c(c1OC)O[C@]13c4c(cc5c(c4OC)OCO5)O[C@]21[C@H](c1ccccc1)[C@@H](C(=O)N(C)C)[C@H]3O	136783612	VCNFLHICFOZCQD-VEHKLXOOSA-N	547.560	3.179	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C	150534727	DENZMIJKOPPLPN-LUGZXYBDSA-N	916.130	3.033	0	1	KGAF	
CCNC(=O)c1nnn(-c2cc(C(C)C)c(OC(C)=O)cc2OC(C)=O)c1-c1ccc(CN2CCOCC2)cc1	169306707	HMMYGAXNBUZCKY-UHFFFAOYSA-N	549.628	3.490	0	1	KGAF	
C[C@H](NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C	169308419	AAZNZTJNDUZPDY-SQNIBIBYSA-N	569.644	3.099	0	1	KGAF	
CC[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](C)CO2)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O[C@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621659	OFYMGNSCJQFQOT-RWTDIGMYSA-N	738.956	3.170	0	1	KGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@@](O)(COc3cccc(F)c3)C2)CC1	261173031	UELPLEVILPPJKF-ZVOVDXHFSA-N	531.654	3.328	0	1	KGAF	
Cc1ccc(Cn2nc(C)c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2Cl)cc1	587291262	NYLWMHMYTRXNBA-HOPFLHDYSA-N	665.095	3.152	0	1	KGAF	
CCc1ccc2c(c1)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)[C@@H](c1ccc(OC)c(OC)c1)O2	587316354	QDECJVNRPDDKFV-SJGDTGTMSA-N	742.730	3.074	0	1	KGAF	
Nc1sc2c(c1[C@@]1(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCSC2	587319645	MSNOKSXQEISVNC-PZDMAZACSA-N	691.780	3.273	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc4c(c3)OCO4)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC	587338295	CENRJXMXZLNZAM-BTYSJIOQSA-N	575.505	3.379	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccc4c(c3)OCO4)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC	587338299	CENRJXMXZLNZAM-MUAVYFROSA-N	575.505	3.379	0	1	KGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@]1(C(=O)N(C)C(=O)c3cc(OC)cc(OC)c31)N2C(=O)OC(C)(C)C	962716374	YWQQXCMUBKGAEM-FQLXRVMXSA-N	554.571	3.350	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@](Cl)(Br)[C@@H]1OC(=O)[C@@H](N)C(C)C)Oc1ccccc1	1911578341	QDMZZSLYVRFFTC-ZWJDUMHLSA-N	709.915	3.205	0	1	KGAF	
COc1ccc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(CCCO)cc4[C@@H]3CO)cc2OC)cc1OC	2356337699	ABIOAIYWIAGXDZ-IZVMYAONSA-N	600.661	3.337	0	1	KGAF	
CC[C@H](CO)CC[C@H](C[C@@H](CCc1cc(OCCO)c(O)cc1-c1cc[nH]c(=N)c1)OC(C)=O)OC(C)=O	2356469425	MVLVWYQWMFUTLG-TUACAJSNSA-N	532.634	3.223	0	1	KGAF	
CC1(C)OC[C@]2(C[C@@]34CC[C@@]5(C)[C@@](C)(CCC[C@@]5(C)C(=O)O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@]3(C)CC[C@@H]2C4)O1	2356559416	AWNLUXIFPWBQFQ-SFFKMJSHSA-N	566.732	3.044	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCCN(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	2356762283	MTSJSDCVOAMKIR-LADGPHEKSA-N	586.755	3.074	0	1	KGAF	
COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(Br)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1	95570313	XJVBKBIQWPYWQC-XFQAVAEZSA-N	556.479	3.390	0	3	KGAF	
O=C(NC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1	3922902	QOVZWOLNSYSRRS-RDWPMWLKSA-N	710.575	3.353	0	1	KGAF	
CCOC(=O)C[C@H]1O[P@@](=O)(OC[C@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21	26675592	YOLJQHZMNWACNZ-IPBBNDGFSA-N	512.839	3.180	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)Cc2cccc(NS(N)(=O)=O)c2C)cc1	27190755	XPMYJKFSOLGMKH-LJAQVGFWSA-N	672.870	3.475	0	1	KGAF	
Cc1cc2[nH]c(=O)[nH]c2c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@@H]21	27197584	OIDYREYLQUGGIX-HCNHGWKRSA-N	658.752	3.429	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O	28965931	UXCSNSOTUMWQCG-OTJWULCMSA-N	613.844	3.145	0	1	KGAF	
CC(C)c1c(-c2nnc(CN3CC[C@H](O)C3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12	29128173	PSWINLFZCCUNQW-HNNXBMFYSA-N	538.559	3.383	0	1	KGAF	
CCOC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	36191198	WCLMPLYVIIQBDV-FVYAUOJASA-N	629.799	3.026	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	39812091	MJOJSHOTYWABPR-WIRXVTQYSA-N	537.620	3.059	0	1	KGAF	in-vitro
COc1ncc([C@@H]2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)c(OC)n1	42989201	OVPKOULLSONDRW-ZUCPIXAKSA-N	582.621	3.035	0	1	KGAF	
O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CC[C@H](c2cccnc2)C1	73161036	ZDKMPOBKBRWNBR-URXFXBBRSA-N	527.046	3.174	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	82199662	VBDVIPDNZBHMHG-OYUWMTPXSA-N	521.658	3.331	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	82199752	NDPSVMMUQMRRDH-JWQCQUIFSA-N	511.619	3.284	0	1	KGAF	
CCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(-c3ccn[nH]3)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1	84689838	GTCZQLNLHHVOGC-OSBOYDIXSA-N	603.548	3.135	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CCC(C)C)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1	85511821	HTYRMFODMFPRPH-UGNGBSIRSA-N	582.646	3.353	0	1	KGAF	biogenic,in-vitro
CC(=O)NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1	95605626	YGEXPFSUHGITMG-LBPRGKRZSA-N	552.150	3.400	0	1	KGAF	
CC(C)CCNC(=O)[C@H](C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)O)C(C)C	95606065	OZQSEAMBXYNTDT-PFIYAFGHSA-N	865.130	3.331	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95693948	KGYIFIZLZVXLPC-RRQZXNHTSA-N	501.599	3.417	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCOCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	95735769	HDWGWTYDTDHGLT-CUVVAGTFSA-N	546.686	3.016	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cccnc1)CC31CCN(S(=O)(=O)c2ccccc2)CC1	95796189	SOBVPWCDNSGVJO-SANMLTNESA-N	560.676	3.494	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1	95837592	CPPFQQQOTXHNMM-GGUMNFRJSA-N	550.591	3.252	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)O2	95859718	NWAFLBVTFDLZLX-MUFBNLQYSA-N	580.748	3.449	0	1	KGAF	
COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1	95887093	VCZWBEHYTKZVKP-WRGFRKCQSA-N	573.495	3.007	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1	95889177	HFOVSJWDXYDBKJ-QQKQFIJSSA-N	507.587	3.131	0	1	KGAF	
C=C(CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2oc(=O)cc(C)c2c1)OO	97972694	HWBPBVMXLNLWDI-RPWUZVMVSA-N	551.596	3.397	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC[C@]2(C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1O	100772026	CEMJRABGGWOEJQ-OSWXZERRSA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN)c1ccccc1	104365440	JOCMVYJVTWLACW-KWTBFXGESA-N	570.134	3.243	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104645800	HLVDYSISINBXSG-GGAORHGYSA-N	502.633	3.382	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1	104960105	ISYOSMDZQKZTJZ-QFIPXVFZSA-N	541.699	3.109	0	1	KGAF	
COc1ccc(OC)c(CC(=O)NCCN2CCN(c3nc(NCc4ccco4)c4cc(OC)c(OC)cc4n3)CC2)c1	105126176	YCCWBCNLPOAKHI-UHFFFAOYSA-N	590.681	3.350	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)[C@@H](C)N	137857013	PPYSXGBNOGMWKR-GFCCVEGCSA-N	517.359	3.242	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@@H]1C	165381491	JXOFEBNJOOEXJY-HRXJZVNTSA-N	879.109	3.096	0	1	KGAF	
NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCCOC=O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1	169701543	QDHXNZRPVLUOML-DQEYMECFSA-N	613.067	3.258	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C/CCCCOC(=O)N4C3)nc(Cl)cc2c1	169702922	KMRSRQTYTCFVAX-KSWWHUCVSA-N	633.123	3.079	0	1	KGAF	
CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4cnn(C5CCN(C[C@@H](C)O)CC5)c4)c3)c(OC)cc21	169711533	LHVWVEZQMUSHBI-GOSISDBHSA-N	547.616	3.491	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	253862449	DLQLBAMVRBKNAM-XRNYRKBDSA-N	827.921	3.483	0	1	KGAF	
C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@@H]3CC[C@]12C	261153310	PIRQUSPXLAPSLM-GCMNPKRMSA-N	515.695	3.037	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)C=CC[C@@H](C(=O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	299806546	XNUFNIAXGFHYDR-FGUUHEIUSA-N	592.689	3.260	0	1	KGAF	
CC(C)[C@@]1(n2cc(-c3ccc4c(c3)OCCO4)nn2)Oc2c(cc3ccc(=O)oc3c2CN2CCN(C)CC2)C1=O	473083309	BMCBNLGIQDWWHP-SSEXGKCCSA-N	557.607	3.154	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(C(F)(F)F)cnc4[nH]3)cccc12	586934349	GITHQWQVOOGZED-MRXNPFEDSA-N	506.510	3.091	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccnc2-c2ccc(Cl)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283788	CDYOCVFFKOBZCH-LHPUFQIDSA-N	634.037	3.353	0	1	KGAF	
CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Br)c(Cl)c1O	587284498	ZKGMQEBMTHSAIE-ZHRHSJITSA-N	695.899	3.157	0	1	KGAF	
CC(C)[C@]1(c2ccc(OC(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290493	WMEFUUODQUKTNV-CVIZDBQZSA-N	648.583	3.346	0	1	KGAF	
COC(=O)c1ccc(OCCCOc2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587307992	MEIYQCLCFLIGRY-DWHRSWMGSA-N	744.746	3.446	0	1	KGAF	
Cc1nc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cs1	587321165	RMTWHTAWZVMEIH-AWDPROAUSA-N	625.677	3.131	0	1	KGAF	
CCC(=O)N(C[C@@H]1CCCCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1	653759945	HZHZYPWUASGOMR-XZOOJWKTSA-N	685.822	3.034	0	1	KGAF	
Nc1ncc(-c2cc(N3CC(N4CCC(F)(F)C4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F	653769243	ZIPKYBLDVGFJAZ-UHFFFAOYSA-N	503.451	3.097	0	1	KGAF	
Cn1c(=O)c2cc([C@@]3(C)c4ncccc4C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)n(C)c2n(C)c1=O	962564900	CDUXSBDHMGBKFX-SFRLIIPVSA-N	605.651	3.495	0	1	KGAF	
COC(=O)C1=C(CN2CCOC[C@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl	1772571944	FDEANYCYFPZZRS-VLIAUNLRSA-N	522.986	3.019	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(CC(=O)O)c2)o1)[C@@H](CC)N(O)C=O	1857586505	RMJOILWDSIVRRK-UYAOXDASSA-N	505.543	3.339	0	1	KGAF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCC(=O)N(CCCCN)CC(=O)N(CCCn1ccnc1)CC(N)=O	1857651289	QLEKUDHSGUMPPX-FLUVYGAUSA-N	571.811	3.163	0	1	KGAF	
CC1(C)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12	2356490980	BCNKILSUUHWRTG-KFUULNOQSA-N	808.959	3.067	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@H]5C=CC=C[C@@H]5[C@H]4O2)C(C(=O)O)=C3C1	2356509705	YEJIVZORNMJEGV-IHFIOVQXSA-N	606.808	3.423	0	1	KGAF	
CCC[C@@H](C)[C@@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35CC[C@@]12C	2356628001	DKIUPYQQKPBTAW-KJIYBJHLSA-N	522.723	3.136	0	1	KGAF	
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(C5=CC(=O)OC5)=CC[C@@]43O)C2)[C@@H]1O	2356636085	UZGHYQNGGUZHSY-JPGPSAETSA-N	532.674	3.030	0	1	KGAF	
C[C@@]1(C(=O)O)CC(=O)[C@]2(C)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]2C1	2356730085	FSMNQWHKVQFXMJ-KYAROTEPSA-N	662.817	3.302	0	1	KGAF	
CC[C@H](O)CC[C@H](C[C@H](CCc1cc(CC2=C[C](N)NC=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O	2356872683	TYTXRFNNDWTNRZ-KMDXXIMOSA-N	503.616	3.172	0	1	KGAF	
CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	72135875	MOARPGXOAVFXNA-CPYHESTMSA-N	612.171	3.071	0	3	KGAF	
CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2	199205751	YDMDXSLDKSUPCQ-MNNSJKJDSA-N	519.598	3.230	0	3	KGAF	
CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2cc(Nc3c(C)[n+]([O-])c4cc(Cl)ccc4[n+]3[O-])ccc21	1662668	PZTKLWDUJNVYHB-FQEVSTJZSA-N	528.953	3.004	0	1	KGAF	
Cn1cc(NC(=O)c2sccc2Cl)cc1C(=O)Nc1cc(C(=O)Nc2c[nH]c(C(=O)NCCN3CCOCC3)c2)n(C)c1	26171633	ZULSIPUTXYXNIJ-UHFFFAOYSA-N	627.127	3.226	0	1	KGAF	
O=C(N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CO)OCc1ccccc1	28090487	NCRYZVVKCQAARP-HVRNLMOBSA-N	649.748	3.209	0	1	KGAF	
NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)Cc2ccc(F)cc2)CC1	36285111	JRLOAHAQAQANCO-AREMUKBSSA-N	615.537	3.111	0	1	KGAF	
COc1c(N2CCN(c3nnc(-c4ncc([N+](=O)[O-])n4C)s3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	44352235	JGUXHDGKEMBZJS-GFCCVEGCSA-N	584.590	3.058	0	1	KGAF	
COc1ccccc1COCCCOc1ncc(N2C(=O)CNC[C@@H]2C(=O)N(C)Cc2ccccc2Cl)cn1	73198711	GDXIQDDDUYBIEM-XMMPIXPASA-N	554.047	3.088	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82198292	WWKWMNMPQDARMI-IBDHSYKQSA-N	506.640	3.035	0	1	KGAF	
C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O)c1ccccc1	82236482	BTNRRQJJDVGKDC-JIPXPUAJSA-N	514.626	3.245	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](NC[C@@](O)(Cn4cncn4)c4ccc(F)c(F)c4)C3)c(F)cc2c1=O	84711750	NDRRMCHQANHOKM-DEXQXJORSA-N	603.001	3.453	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)OC	95541923	BHWORCLSCSDDIS-LOSGEHSYSA-N	778.001	3.039	0	1	KGAF	
COC(=O)[C@H](CCCCNC(=O)C(F)(F)C(=O)[C@@H](NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(C)C)NC(C)=O	95557989	PVPQMOWDDLHFHJ-XLDNGHKCSA-N	785.886	3.243	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4ccncc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95665212	IGIPABHUNJZEMU-UZINWLIJSA-N	566.680	3.183	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95832539	MHWCNAZAHRWTDB-FHAGJXEFSA-N	516.683	3.404	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95837957	WGJMZZVUHBZMRX-LOYIFYEOSA-N	601.747	3.337	0	1	KGAF	
CN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1	100552991	UVGGPIRYERVAFM-SDYYUIKVSA-N	535.472	3.093	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104351842	FRMIJUADHAQATH-NSOVKSMOSA-N	544.652	3.168	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)C(=O)c1ccccc1	104564183	DTGQSDVZMFEONW-HZFUHODCSA-N	535.685	3.045	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)OC[C@@H](O)CO)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169292273	HSUDWURBWSUCOB-RJOCYOGQSA-N	972.006	3.250	0	1	KGAF	in-man
CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1cccc(OC)c1)NC(C)=O)C(C)(C)C)C(C)C	169337589	JBWSKCZJOQFAKZ-SRQZSANQSA-N	515.651	3.353	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CCO	169713127	WRZHRSLTVLZDMT-IHZBLBIESA-N	629.758	3.402	0	1	KGAF	
CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@H](C(=O)C(=O)NC1CCCCC1)C(C)C	204199521	XPZCTDKNEQPYSH-KCHLEUMXSA-N	576.738	3.471	0	1	KGAF	
Cc1cc(F)ccc1Nc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c(S(=O)(=O)NS(C)(=O)=O)cnn12	224740399	KSUHNVGQYGLZSX-UHFFFAOYSA-N	586.671	3.178	0	1	KGAF	
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](CCOc2ccc(OC)cc2)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	253633598	JJNCUDCQBHQTEP-SRQVJSRTSA-N	880.082	3.451	0	1	KGAF	
C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(C[S@@](C)=O)cc2F)cn1	299821930	CMPJIODIHHCIRU-VCSAKAGSSA-N	514.505	3.190	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(-c3nnc(-c4ccc(C)cc4)o3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	299829145	TWWHVIOCAPFZRT-MWRXUHODSA-N	582.562	3.174	0	1	KGAF	
C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O[C@@H]7O[C@@H](COC(=O)Nc8ccc(F)cc8F)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4C(=O)C[C@]23C)O[C@]12CC[C@@H](C)CO2	299845524	AYLZBZKYRTUYJO-QUCQIDPYSA-N	910.014	3.156	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	299880307	MBBGKYRUQLOMEP-SGIRGMQISA-N	558.075	3.327	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](O)C[C@@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O	535385312	FOIOSVGAFMLLDU-UDIRGPGZSA-N	610.656	3.000	0	1	KGAF	in-vitro
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(C(F)(F)F)ccc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289355	PDJIKEBYPWMSEH-ABPSVTMWSA-N	669.399	3.419	0	1	KGAF	
CCCCCOc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587308832	PQPPOYZZDWIUNA-WVTCYKEDSA-N	622.667	3.380	0	1	KGAF	
CC(C)Oc1ccc([C@H]2CCC[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1	587310092	VZLKEFDLTMHDLV-QLOXKPIZSA-N	634.678	3.390	0	1	KGAF	
CCc1ccc2c(c1)C(=O)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@@H](c1ccc(OC)c(OC)c1)O2	587317166	UDDZGUWWCBHCGW-ZNPIFPKVSA-N	742.730	3.231	0	1	KGAF	
CC(=O)C[C@@H](c1ccccc1)[C@H]1C(=O)Oc2ccccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318800	HYUUECMALBGBAL-XRHGZQDASA-N	724.715	3.090	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587843473	ZSQGAHQNNQJPQX-NPMXOYFQSA-N	541.439	3.252	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O	961955928	WWPKOEBRRVQOGV-ULAJEFFDSA-N	606.679	3.044	0	1	KGAF	
CN1CC[C@@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]21	1772569866	OTBMRXPVWPRPLN-FOIQADDNSA-N	570.988	3.262	0	1	KGAF	
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@@H](c2ccc(F)c(CC(=O)N(CCO)CCC(C)C)c2)NC(=O)N1	1857642601	UUWDCNHWTSARQA-AREMUKBSSA-N	536.608	3.378	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c([C@H](Cc3cccc(O)c3)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C	2356315328	NYFZZBLEDRKHMD-RCZVLFRGSA-N	602.640	3.443	0	1	KGAF	
CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO[C@@H]6[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C)C(C)C	2356414646	MGUZJVLFKRISAO-HXPBOGJSSA-N	739.000	3.060	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@H](C)O)CC[C@@]43O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1O	2356491362	IPWUXBATRUGPLD-XNCIJIRMSA-N	638.839	3.463	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@@]3(O)C(=O)[C@@](C)(OC(C)=O)[C@H]1[C@H]1[C@@H](C[C@H]2OC(C)=O)C1(C)C	2356497536	QJMXHGRSTYIVBE-ZCIDVOJHSA-N	656.725	3.209	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(COC(C)=O)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](OC(C)=O)[C@]13O)[C@H](C)C[C@@H]1[C@@H]2[C@]1(C)COC(C)=O	2356535510	BVBVELMMBLAIFI-ZHKHQZKOSA-N	572.651	3.017	0	1	KGAF	
COc1cc(C=C(C[C@@H]2c3cc(CCO)cc4c3C(=C[C@@H]2CO)[C@H](CC(C)C)CC4)C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@H](O)[C@H]3CNC[C@@]2(O)O3)ccc1O	2356773293	VWRYAUHLDBUNSC-NGLLEJNJSA-N	721.844	3.002	0	1	KGAF	
CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1	2356811107	BEFYXGMBMJSBNP-VXKOQRHQSA-N	685.907	3.319	0	1	KGAF	
CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4cccc(C(N)N)c4)=C3C2)c1	2356819893	FGCPQZHEFDTUAZ-AHWVRZQESA-N	548.684	3.229	0	1	KGAF	
COc1cc(CC[C@H](C[C@H](C[C@H]2CCCC[C@H]2O)OC(C)=O)OC(C)=O)c(C2=CCNC(N)=C2)cc1O	2356826393	HWUPCIRMMRSALW-AGDMDRQQSA-N	516.635	3.315	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1	787434	VVGDMOYRYORDRH-VSGBNLITSA-N	593.080	3.250	0	1	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	789516	IZZDLASTITXCKN-DNQXCXABSA-N	553.704	3.266	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@]1(C)C[C@@H](O)CC(C)(C)C1	13759529	RVUJRRBCTAYDMG-VCTIXIOLSA-N	531.694	3.485	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCc1ccccc1	28563501	YQCZIMYKFGVRCA-DPWFGKHQSA-N	645.842	3.068	0	1	KGAF	
C[C@@H](O)Cn1nnc(-c2ccccc2-c2ccc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)cc2)n1	29480376	FKUSCKCBPYOJGG-JIPXPUAJSA-N	567.694	3.480	0	1	KGAF	
CCCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F	44404495	XXAMVCDVWBEALK-HSZRJFAPSA-N	543.468	3.447	0	1	KGAF	
O[C@](CN1CCN(CCCOc2ccccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F	49710451	GKNWXOWHVVGMPK-XMMPIXPASA-N	536.421	3.293	0	1	KGAF	
CN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	49761970	AURBUEBIALGLQY-DOPJRALCSA-N	529.066	3.009	0	1	KGAF	
CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CCNC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O	49802789	OGBVWZFRPYZBJN-ACIRYHQQSA-N	645.761	3.208	0	1	KGAF	
COC(=O)c1ccc2c(=O)n(CCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(S)nc2c1	64700488	KHNZWCZAOIPXTH-UHFFFAOYSA-N	501.008	3.254	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC)OCC	82197143	IVUPMJQFJOPTOM-BIHRQFPBSA-N	526.611	3.395	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82208212	VBJYGQMNSKOPLP-DSITVLBTSA-N	517.667	3.002	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1	82235362	PSSGUGPOPBLXOR-AGILITTLSA-N	532.751	3.482	0	1	KGAF	
COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCOc1c(Br)cc([C@H](O)CN)cc1Br)[C@@H]2O	95543921	UAXHDVNKHYRWNX-HEFCMCLBSA-N	735.018	3.052	0	1	KGAF	
CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC)[C@H](O)[C@H]3O)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	95612631	YDPZWNKTZNATQR-VDHPRQPESA-N	808.019	3.444	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95857354	YBTWCXCZWYRYBW-IMWIBFENSA-N	502.656	3.475	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95860814	KUULAZFVSMPUFO-ATLLOTDBSA-N	509.603	3.085	0	1	KGAF	
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@H]3C[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@@]35O	95918597	ODXNUTRLTBMGBO-MEMXBDSVSA-N	512.643	3.158	0	1	KGAF	biogenic,in-vitro
COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21	114520974	OPPHXUMMBQMBRP-UHFFFAOYSA-N	523.976	3.272	0	1	KGAF	
COc1ccc(CNc2nc(N3CCO[C@H](CO)C3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl	137419725	YINWCZMFZCKUES-SFHVURJKSA-N	559.019	3.205	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C[C@H](N)C(=O)O)cc1Br)=NO2	153730743	RPGUXLHCNCEFRX-BANJIEJESA-N	761.056	3.472	0	1	KGAF	
O=C(C[C@@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1	169294158	GLXSTHXGWBHPKH-UWSCKFGESA-N	510.606	3.110	0	1	KGAF	
CC(=O)OC(C)(C)[C@@]1(O)O[C@@]2(CC1=O)C(=O)CC[C@@]1(C)[C@]3(C)c4[nH]c5ccccc5c4C[C@H]3CC[C@@]12O	238733148	PWHBDZKTABFTQX-MUQIVTCVSA-N	509.599	3.251	0	1	KGAF	
C=CC1=C(C)[C@@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@H]3C(=O)OC)c(CCC(=O)O)c2C)NC1=O	238737748	MXDZBWCNFULVHU-NWSMARCJSA-N	644.725	3.212	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CCC6=C7O[C@@H]8CO[C@]9(C)OC[C@@]7(CC[C@@H]65)[C@H]89)C4)[C@H](O)[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O	255219652	IJURZYNOTGJREA-RDUIAEDZSA-N	778.933	3.232	0	1	KGAF	
CC(=O)O[C@@H](C)[C@@]12/C=C/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)/C=C(\CCO1)[C@@H]2OC(C)=O)[C@]3(C)[C@]41CO1	255258119	PCFSOFHNZOHJSF-UDEDHIHMSA-N	612.672	3.209	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	299882086	PDPGYAWUNHKOLD-UPRLRBBYSA-N	565.711	3.382	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	299887013	YEFZNLMBBVBMCZ-OIKPOIBNSA-N	594.709	3.079	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cccc(I)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127724	BUVUWVODHSBMAZ-DZUOILHNSA-N	963.709	3.310	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cncc(C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205295	OYZDFGVFUJPQOD-AQZOLHLPSA-N	546.628	3.288	0	1	KGAF	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1	587229652	AJCFUEGZFSERHI-YADHBBJMSA-N	566.684	3.198	0	1	KGAF	
COc1cccc(COc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2OC)c1	587305985	HDHXJQUUNRXOQC-FBYUKEOBSA-N	688.682	3.233	0	1	KGAF	
Cc1c([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)sc2ccccc12	587319109	LCQPROFYPKWXJA-NXAPSZQGSA-N	606.649	3.334	0	1	KGAF	
CCOC(=O)[C@@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@]1(C)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961779135	AUPFDLXELUKTIM-ICQSPESXSA-N	711.801	3.324	0	1	KGAF	
COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12	962698207	GHLVUYXMABHSPC-SSKFGXFMSA-N	504.477	3.459	0	1	KGAF	
Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCC/C=C\CCO2	1772571363	RENCCYNTJOPRRX-IHWYPQMZSA-N	513.602	3.499	0	1	KGAF	
Cc1nccn1CCC(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	1857555681	HRSNYURNXFSFLC-AWEZNQCLSA-N	501.946	3.117	0	1	KGAF	
COC(=O)[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@]4(C)[C@@H](c5ccoc5)CC(=O)[C@@H]4[C@]3(C)[C@H](O)C[C@@H]12	2356422448	CWTDSZFZZNGELD-NFVUJOKESA-N	660.757	3.357	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N=c3cc(C)[nH][nH]3)c(=O)cc1[C@H](NC(C)=O)CC2	2356459588	RTEGRSULBIMTBW-GGAORHGYSA-N	595.722	3.489	0	1	KGAF	
CC(=O)Nc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](OCc3ccccc3)[C@@H]2NC(C)=O)cc1	2356738812	BRRLZBJNADMRRF-HBMYTODVSA-N	534.609	3.417	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@H]5[C@H]6OC(=O)C=C6[C@@H]6CC[C@@](O)([C@@H]4CC[C@@]3(C)C2)[C@@]65C)C[C@H](O)[C@H]1O	2356747046	LJHTWYINJUTHIC-BYDFVQLHSA-N	516.675	3.484	0	1	KGAF	
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]3Nc3ccc(F)cc34)c3ccccc3N[C@H]21	2356765931	YUDJVAREOIEPMZ-IZYSNDASSA-N	682.756	3.189	0	1	KGAF	
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(N3CCCCC3)CC2)c1	3834180	YVHZFZYCWHQSCD-NDEPHWFRSA-N	547.725	3.490	0	1	KGAF	
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	3922495	RHADMHOBZRGRTJ-OIFRRMEBSA-N	609.727	3.068	0	1	KGAF	
COc1ccc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc1OC	4500292	XOLQTBDIRPKGBM-RRPNLBNLSA-N	575.662	3.475	0	1	KGAF	
COc1cc(Cc2cnc(N)nc2N)ccc1OCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	13532481	XQAWVWHATMFVDD-UHFFFAOYSA-N	520.615	3.146	0	1	KGAF	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NOCc1ccccc1	26576797	CCGXVCBAIJHVTN-IZZNHLLZSA-N	531.609	3.482	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1	26579221	KYLFHZFJVNTNBR-QFIPXVFZSA-N	511.529	3.403	0	1	KGAF	
C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1	26938513	UTASDMPFUXFHMJ-YCRAGPFNSA-N	683.806	3.367	0	1	KGAF	
O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC2=CC=CCC2)C(=O)N[C@H](CCc2ccccc2)CN1	27087194	WDFGIQLGAOHWCE-POLDFPFKSA-N	581.717	3.374	0	1	KGAF	
CC[C@H](C)CNC(=O)[C@H](C(C)C)[C@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	27421680	PIKMEJCYGLUULJ-FKQJEEJBSA-N	700.922	3.260	0	1	KGAF	
CC(C)N(C(=O)CN1C(=O)[C@H](NC(=O)N2CCNCC2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1	27561834	GSCHOTYMMHMZKK-NDEPHWFRSA-N	554.651	3.123	0	1	KGAF	
CC(C)C[C@H](C[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](Cc1ccccc1)C(=O)O	27877796	YPGYLYVEQCBUTM-XPWALMASSA-N	506.536	3.407	0	1	KGAF	
CC[C@@H](C)CNC(=O)[C@@H](C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C(=O)COc1ccccc1)[C@@H](O)C(=O)O)C(C)C	28764272	PSWWSKOMFPZUDY-XTLHXILPSA-N	590.758	3.337	0	1	KGAF	
CCOC(=O)[C@H](C)OC(=O)C1(C(=O)O[C@H](C)C(=O)OCC)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1	29564828	CJSNUAXCJPOSFZ-LQAIEOKUSA-N	622.067	3.051	0	1	KGAF	
CN(C)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4[C@H]5CC[C@@H]4COC5)n3)cc2)cc1	64549105	KQTPOBJEQGKVLE-PSWAGMNNSA-N	530.633	3.453	0	1	KGAF	
CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCC[C@@H](CO)C2)CN3c2ccccc2)cc1	66259051	KAWCBEFXXXJQMI-XMMPIXPASA-N	546.712	3.496	0	1	KGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1OC)CC3	82196434	SPCCKHDFEBPBBI-QGZVFWFLSA-N	517.586	3.354	0	1	KGAF	
COc1cc(CNC(=O)c2nc(C(C)(C)NC(=O)OCc3ccccc3)nc(O)c2O)cc(OC)c1OC	95561437	ADKJCJPDDKTGMI-UHFFFAOYSA-N	526.546	3.005	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(C)(=O)=O	95678676	WFOXSFCEMNKJBZ-JXQFQVJHSA-N	513.660	3.095	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95736702	RTHYFSWASVTFQP-CQUCHYGKSA-N	709.863	3.476	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)CC1CC1	95835292	AVDIPSCKDLNPDL-KHCICDEESA-N	501.649	3.049	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95856399	MGGWXKPPTWHTRQ-IHMCZWCLSA-N	595.718	3.417	0	1	KGAF	
Cc1nnc(NC(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)s1	96937874	AYOQZYIGBZUOIH-VHEIIQRDSA-N	650.783	3.074	0	1	KGAF	
CC(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)c4ccccc43)nc2)CC1	101676300	VANVYRKGPFYCRZ-XLXZWQMRSA-N	530.673	3.357	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)c(F)c3F)C1=O)N2	102017462	DZBBRFNKHHUSAM-GLIMWTOJSA-N	596.609	3.257	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)OCCOCCN(C)C)cs2)c1	104968512	VXHFHSSEXUIRIZ-XMMPIXPASA-N	557.669	3.264	0	1	KGAF	
COc1ccc(CCNc2nc(N3CCCN(C(=O)c4cnccn4)CC3)nc3cc(OC)c(OC)cc23)cc1	105124276	PEEZJRZLAFLXRF-UHFFFAOYSA-N	543.628	3.453	0	1	KGAF	
COCCOCCOCC(=O)NCC(C)(C)CNc1nc(NCCCOC(C)C)c2cc(OC)c(OC)cc2n1	105137530	QBMXUEHLQIHTFN-UHFFFAOYSA-N	565.712	3.108	0	1	KGAF	
COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)CCCSC)c1	138131613	KSXZHPDAMJGPTK-UHFFFAOYSA-N	524.690	3.464	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1C[C@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1	150540703	ASJKOUPQWPDSJA-UPZGZKIASA-N	871.053	3.021	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2CCCNC(=O)OCc2ccccc2)cc1	164197303	KNKCYLMEWLNKAW-IOWSJCHKSA-N	643.741	3.354	0	1	KGAF	
O=C1C(=O)N(C[C@H](CO)N[C@@H]2C(=O)N(c3ccc(Cl)cc3)[C@@H]2/C=C/c2ccccc2)c2ccc(F)cc21	169328175	OMJMLCBRDJHIQT-WRZVJWBGSA-N	519.960	3.456	0	1	KGAF	
O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(CCO)Cc1ccccc1C(F)(F)F	204963541	WRLNAYBIMCBHPM-UHFFFAOYSA-N	510.538	3.004	0	1	KGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CC[C@H](c6cccnc6)C5)s4)nc23)N1	205036504	KNSXEUDNKYALNB-OBLBUWMUSA-N	540.609	3.237	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=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)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]12CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	255219177	IBHGIGJKGXLIJQ-AYDKEFHUSA-N	879.094	3.368	0	1	KGAF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@]4(O)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C	257502439	OHZYISZWOVEBCJ-REBJJKNHSA-N	592.814	3.321	0	1	KGAF	endogenous,in-man
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(-c4cnn(C)c4)s3)cn2C)cn1C	473110542	WWNOUIBBKCOGNE-UHFFFAOYSA-N	536.662	3.012	0	1	KGAF	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1	586962020	NPPCMRPONMYXTB-INIZCTEOSA-N	518.647	3.494	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(Br)c2OC(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289532	NVVCJBXQYOBOMZ-AHCXOQHISA-N	667.408	3.001	0	1	KGAF	
C=CC(=O)NCCN(C)c1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1	1772585663	ILSBLPIYZFMIHQ-UHFFFAOYSA-N	636.757	3.403	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCCSc1ccc2ccccc2c1)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O	1772604493	QORHOVBONBRRIW-KVBYWJEESA-N	784.037	3.351	0	1	KGAF	
COc1cc(-c2nnnn2S(=O)(=O)c2ccc(Br)s2)ccc1OC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	1857601943	WLKSKYDUAPQGOY-QHCPKHFHSA-N	654.475	3.246	0	1	KGAF	
CC[C@H](C)CN(CCO)C(=O)Cc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc3n[nH]cc3c2)ccc1F	1857759211	BTWGETGNRRHGOX-YHAMSUFESA-N	536.608	3.378	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@]3(C(=O)O)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@]5(C)CC[C@@H]43)C2)O[C@H](CO)[C@@H]1O	2356561123	QEJKOXWSWHIIHL-OVOUSBKXSA-N	752.939	3.312	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H]2CSC(=N2)[C@@H](CCSC)NC(=O)c2csc1n2	2356780171	NONYKTILKVVZNQ-CMOUGYSWSA-N	679.960	3.125	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@H](C4(c5ccccc5O)CCCCC4)C(CCCO)=C[C@]32C(=O)O)ccc1O	2356818201	DRNWDMZTRWPCRP-JRUPIIGESA-N	897.975	3.306	0	1	KGAF	
Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O	8679935	AGDYZDHPQZAPQW-UHFFFAOYSA-N	520.545	3.432	0	3	KGAF	aggregator
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Cc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	61948278	OPYYZPGDPPWEJM-DCLXLUIPSA-N	510.635	3.138	0	3	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	72121440	GVLZCCFCUIIGJF-YYULODDRSA-N	555.632	3.329	0	3	KGAF	
CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	787340	REUGMHJIANJZKH-LOSJGSFVSA-N	527.065	3.209	0	1	KGAF	
CC(=O)N[C@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1	26398085	OLJMSXRNFOUYJF-BXKMTCNYSA-N	561.572	3.141	0	1	KGAF	
CCCCNC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1cc(OC)ccc1C)[C@@H](C)CC	26675526	UMASYPJHBOWLCA-UAUZMGQXSA-N	505.700	3.275	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccco4)C[C@](C)(O)[C@@]13OC2(C)C	27656494	FHEIQFBGQDHGKU-HFOQERPQSA-N	574.579	3.216	0	1	KGAF	
CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	29551169	OEXZXTUGINCGCT-FKBYEOEOSA-N	555.619	3.406	0	1	KGAF	
COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@]2(O)[C@H](OC(C)=O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)OCO5)cc1OC	42835897	NDXZPZLQQNLZFC-CPZZKNJMSA-N	591.613	3.350	0	1	KGAF	
CCN(CC)CCN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1	43152469	GVWWLULWYPPLTA-DEOSSOPVSA-N	579.163	3.391	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N(C)CC)cc(-c3ccccc3)n2)CC1	49746931	DDCNJJWPMKDEME-DEOSSOPVSA-N	595.697	3.275	0	1	KGAF	
C[C@H](CCC(=O)NCCCNCCCCNCCCN)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	49832897	JHAKPTKJVBYAMO-ISMULCGLSA-N	592.910	3.179	0	1	KGAF	
CCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F	66097352	KLSWEAOSEULLNR-CAJMDTDNSA-N	610.580	3.317	0	1	KGAF	
CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCC(=O)O)CN3c2ccccc2)cc1	66252479	WLAALTFCWQDUMW-UHFFFAOYSA-N	534.657	3.246	0	1	KGAF	
C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C)c1ccccc1	82236636	JAXCSNSOMANRAR-DNVFCKCGSA-N	513.038	3.134	0	1	KGAF	
C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C)CC(C)(C)C	82236905	AHWHAFDYTKSGKL-HMFYCAOWSA-N	507.075	3.402	0	1	KGAF	
CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN	82237128	NAMZNEYTFAXQQC-HYZYYIOASA-N	543.753	3.229	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2	95708625	VIZJKWJLLZZPMZ-DGUDUIIESA-N	553.637	3.018	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)Cc1ccncc1	95833279	YWIAOBXWLAMNAT-WOVHNISZSA-N	538.670	3.235	0	1	KGAF	
CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95899014	WFGAJOALFFTPKS-YVHKJVDXSA-N	553.530	3.337	0	1	KGAF	
CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CCS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1	101288000	FBLIQZGCUIOEQE-HSZRJFAPSA-N	534.631	3.173	0	1	KGAF	
COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)c1	165780017	HVWOYRUHIIKYIQ-AJQTZOPKSA-N	687.838	3.382	0	1	KGAF	
Fc1cc(F)cc(-c2ccc3nnc(CNc4ccnc5cc(OCCn6cncn6)cnc45)n3n2)c1	166091189	YWAKXUWRHLXYJM-UHFFFAOYSA-N	500.473	3.295	0	1	KGAF	
Cc1ccc(CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	169326532	VYYATNLXPUPPID-BQYLNSIHSA-N	839.991	3.489	0	1	KGAF	
CC1(O)CN(c2cnc(C(=O)Nc3csc(-c4nncn4C4CC4)n3)cc2-n2cnc(C3CC3)c2)C1	209574364	NJWBDKFUMFVDNV-UHFFFAOYSA-N	503.592	3.018	0	1	KGAF	
C/C(=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	255264834	SLPPUMWTJMNBCW-ZRDMTJIZSA-N	638.883	3.296	0	1	KGAF	
C[C@@H]1CC[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)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O	257534786	RRIMLWHUVCZACL-OLXXCIRMSA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
CCc1nn2c(C)cc(C)nc2c1Cc1ccc(OC[C@H]2CC[C@@H](NC(=O)[C@H]3NCC[C@H]3O)CC2)cc1	261112175	IFYROALCFSAGPG-IMIIGWPFSA-N	505.663	3.276	0	1	KGAF	
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C[C@@H](O)CC(=O)O)[nH]c3cc21	586890913	PQFYLICAIGGKIS-OAHLLOKOSA-N	558.499	3.360	0	1	KGAF	
COC(=O)Nc1nc2ccc([C@]3(c4ccc(F)cc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2[nH]1	587294560	OOKJDIJFZCRFPA-XJEPZGPOSA-N	729.670	3.033	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587300406	BRZACYOCXVTIHN-WEDBDBATSA-N	691.730	3.059	0	1	KGAF	
CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1O[C@@H](C)CC	587309947	SBJNNTPQMQQUTB-YXPCTUEUSA-N	638.666	3.213	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](C(Cc2ccccc2)Cc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587310186	GJXFDIRYUWNKEJ-FBYUKEOBSA-N	640.685	3.366	0	1	KGAF	
O=C(O)CC[C@]1(c2ccc3c(c2)-c2ccccc2C3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315351	FNMOTHAXBWNFRH-DZZZIPSPSA-N	682.678	3.227	0	1	KGAF	
Cc1cccc2c3c(ccc12)C1=C([C@@H](C)CO1)[C@@]1(Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C3=O	587318249	ZSPONPGWXKCCSG-RJTPJKAFSA-N	694.689	3.370	0	1	KGAF	
CCCCc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587318310	QCMLYIRPYGRCRU-FHYWUJKBSA-N	584.643	3.041	0	1	KGAF	
CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O	587761564	PWYWAEJCWXDEED-RULNZOCKSA-N	507.356	3.394	0	1	KGAF	
CCN1C(C)=C[C@]2(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c2cc(C(=O)O)ccc21	963686435	KOGZZDSNADFVJD-ZBKIVJSUSA-N	541.604	3.404	0	1	KGAF	
CCOC(=O)[C@@]1(c2cccc(C)c2C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963706567	VRNCVMVZNQWFLE-BRWNIOCJSA-N	516.594	3.224	0	1	KGAF	
CCC[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@H]([C@H](C)CC)C(=O)N1C	1772585513	RUNHUQPXJOCWIE-FLKHEUMLSA-N	550.744	3.487	0	1	KGAF	
COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCCN2CCOCC2)C4)c2ccccc12	1772619733	YRXXMCJCLBUWIK-FQEVSTJZSA-N	504.656	3.447	0	1	KGAF	
C[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl	1772649209	ZZRKJUKTBPXAAN-LVXARBLLSA-N	606.127	3.313	0	1	KGAF	
CCCCCNC(=O)[C@H](CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCCNC(=N)N)C1=O)c1ccccc1	1772652864	XZBKTPOACPOERX-JFHPUIQFSA-N	613.807	3.482	0	1	KGAF	
COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)cc(Cl)c2[nH]1	1857553557	NCWWNUMSRYPHRB-LSQMVHIFSA-N	685.517	3.451	0	1	KGAF	
COc1ccc2c(c1)CCN(C(=O)C[C@@](C)(O)CC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1	1857641233	IPPAERJETDTXRQ-ZEQKJWHPSA-N	534.632	3.199	0	1	KGAF	
C[C@@H](CCCNCCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356321914	DVMQBKMQYGNHGV-YAGZJQCCSA-N	515.757	3.232	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O	2356478967	ZBSVQPVKCVFMBL-DHAUSASLSA-N	587.721	3.329	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@@]3(C)[C@@]4(O)CC[C@]3(O)[C@@H](C)O)C2)O[C@H](C)[C@@H]1O	2356632414	AXDQHQJVENPFFX-XZOQVPSASA-N	656.813	3.422	0	1	KGAF	
COC(=O)[C@@]1(C)[C@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(COC(C)=O)CC[C@@]5(C(=O)O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@]3(C)CC[C@H]21	2356657357	BZXBDGTYMURYHW-RTEVARNSSA-N	720.897	3.188	0	1	KGAF	
COc1cc(C[C@@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)[C@H](CO)[C@@H](c2ccc(O)c(CO)c2)O3)ccc1O	2356674217	ZKBZZOUBKBLDJG-JRTUZJKCSA-N	536.577	3.391	0	1	KGAF	
COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(C)=O)[C@]1(O)C(C)(C)[C@H](OC(=O)c3ccccc3)CC[C@@]21C	2356863785	VIMNAWNGSPQUIP-KGIOZHDNSA-N	540.609	3.414	0	1	KGAF	
CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCc2cccc3ccccc23)C(=O)N1CCCN1CCCC1=O	61920961	ZKUROJPUNHDJAT-HSZRJFAPSA-N	504.631	3.069	0	3	KGAF	
CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	66136484	DATICPSJDHJNJO-RVPQTZJASA-N	610.759	3.019	0	3	KGAF	
O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	786122	HAEYXUKHGQBQEW-RBBKRZOGSA-N	500.477	3.492	0	1	KGAF	
CC(C)CN1CCC(NS(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)CC1	13650018	BQHLYDIZEQBTNG-VGOFMYFVSA-N	533.716	3.165	0	1	KGAF	
CN1CCN(c2nc3cc(Cl)cc(NS(=O)(=O)c4ccc(Cl)cc4)c3nc2N2CCN(C)CC2)CC1	26170104	JWQOORUAVDWGIY-UHFFFAOYSA-N	550.516	3.241	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)NC1CCCC1)CCC(N)=O	26673911	ALJBQGWUCSLEQM-RIQUQGOOSA-N	633.790	3.420	0	1	KGAF	
CCCC[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)O	28384661	UKZYOBUKMZMZIX-ZODMCCGTSA-N	513.610	3.415	0	1	KGAF	
CC(C)C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1	28476874	HZWJLPCVDQVUIQ-AHWVRZQESA-N	538.689	3.281	0	1	KGAF	
Cc1cc(Br)ccc1CNC[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1N)C(=O)NC(C)(C)C	28952470	FQVOQFDNIZIQOT-IBGZPJMESA-N	586.453	3.278	0	1	KGAF	
COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCCS(=O)(=O)CCC(C)C)c1	28968572	HANOKGOIMNNZGY-IZZNHLLZSA-N	504.693	3.114	0	1	KGAF	
CCCCNC(=O)[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C	29475884	WCCQWNVMBPPQSX-OXQAIGFBSA-N	659.935	3.113	0	1	KGAF	
CC1(C)OC[C@H](C2(OC(=O)N3C[C@@H]4CC[C@H](C3)N4CCO)CC2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1C1CC1	49694552	XJVAATLSEOQVFP-CBJLPSGESA-N	568.136	3.097	0	1	KGAF	
OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)nc(NCC4CCCCC4)nc32)[C@H](O)[C@@H]1O	49771752	DAEYRPPCCZPAAZ-VBHAUSMQSA-N	518.618	3.195	0	1	KGAF	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1	72178761	QAHGAEFSYFDUFF-MHDHXZMLSA-N	617.710	3.441	0	1	KGAF	
Nc1nc(SC[C@H](O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2nc[nH]c2n1	95550665	FOKJYPWELYKROU-HXUWFJFHSA-N	511.602	3.074	0	1	KGAF	
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95731735	HHBQEZHNSWTNJC-SWYRRKHMSA-N	510.660	3.353	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C1=O	95833835	RNRGMNIDXDVDTM-OHUGHZGNSA-N	638.772	3.337	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95856387	QUHWMHIEAURXFS-RXYILKCJSA-N	601.747	3.337	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O	95860219	HBYOCZCBZSNSMO-RZIGYZOXSA-N	565.692	3.409	0	1	KGAF	
O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1	95906722	VGQFQZNWVHFZFM-NLJOTIRTSA-N	516.550	3.328	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1	104370993	ZRQRIMLQBJYVQQ-IXCJQBJRSA-N	550.700	3.268	0	1	KGAF	
CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCc6cn(C)cn6)ccn5)n4)ccc3[nH]2)CC1	144234630	MMQFGWDUGWBQMG-UHFFFAOYSA-N	523.601	3.464	0	1	KGAF	
COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1	222117847	OEXUPJCONPLVRQ-RUZDIDTESA-N	714.766	3.299	0	1	KGAF	
C[C@]12C[C@H]3O[C@@]45OCO[C@@H]4CCO[C@H]5O[C@H]3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C3=CC(=O)OC3)=CC[C@]12O	255220331	IVCXTUYMFCCJSE-KAUDLONYSA-N	512.599	3.293	0	1	KGAF	
CC(C)CC(=O)O[C@@H]1/C=C\C=C\C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)CC2CCC1CC2	255261719	QVIUACDGRCSSBR-XVSLTZNSSA-N	794.935	3.182	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCCC=Cc1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1	299815552	HDWIOVGJBLMAHV-VOYJSPBMSA-N	804.967	3.427	0	1	KGAF	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	299818165	UTTLXGDLSXWDJI-XPQUTGEDSA-N	729.949	3.282	0	1	KGAF	
CCN1C[C@@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@@]34[C@H]1[C@@H](C[C@H]32)[C@]12C[C@H](OC)[C@H]3C[C@H]4[C@@]1(OCO2)[C@H]3OC	504174915	PIUDCIPLFBTYSP-IIMLSFPYSA-N	596.721	3.241	0	1	KGAF	biogenic
CC(C)Oc1cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2cc1Br	586956137	WFCJSASJQLLVQI-UHFFFAOYSA-N	542.500	3.426	0	1	KGAF	
CC(C)(C)OC(=O)Nc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Br)cn1	587286890	PVNVOWSBFJEDHH-FHYWUJKBSA-N	717.522	3.142	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1	587744660	HXEFLGRMEFBKGJ-XQHREBAHSA-N	514.307	3.376	0	1	KGAF	
COCCCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)(F)F)n1	1772582408	JXTULDWPHWMJGG-UHFFFAOYSA-N	527.521	3.200	0	1	KGAF	
N[C@@H](CO[P@](=O)(O)OCCCOC(=O)CCc1ccccc1OCCCCOc1ccccc1)C(=O)O	1772594115	JLLVHNKCECBDJC-QFIPXVFZSA-N	539.518	3.336	0	1	KGAF	
CS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1	1857557347	WEEOHCWFBRRIJJ-UHFFFAOYSA-N	526.688	3.190	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O	1857628039	ZBSVQPVKCVFMBL-YGGREUGVSA-N	587.721	3.329	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@H](OC[C@@H]2C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@@H]3C(C)C)[C@H](OC(C)=O)[C@@H]1O	2356306271	JFNWNVUKAJIEAJ-YQLPPDGCSA-N	686.799	3.241	0	1	KGAF	
CNCC1CCC(Oc2cc(CC[C@H](C[C@@H](O)[C@H](CO)Cc3cc(OC)c(O)c(OC)c3)OCO)ccc2O)CC1	2356364025	ORUFXRVDYWGEBC-CXZYPODHSA-N	577.715	3.142	0	1	KGAF	
CC(=CCOc1c2ccoc2cc2oc(=O)ccc12)CC[C@H](OC(=O)C[C@](O)(CC(=O)O)C(=O)O)C(C)(C)O	2356495491	UFMFBNYHOZFUFD-CCLHPLFOSA-N	546.525	3.008	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356668429	POEQHGHIJHCNFK-CZUGRNEJSA-N	661.844	3.379	0	1	KGAF	
C[C@H]([C@H](O)[C@H](O)[C@H](O)CO[C@@H]1[C@H](N)[C@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	2356689696	UDTMFFONQIWLJO-WXQZVHCOSA-N	679.980	3.368	0	1	KGAF	
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	2356741964	HEXCLMVXTUWSSM-BAURHKQJSA-N	582.723	3.220	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)ccc3NC(=O)[C@H]2CC(C)C)cc1	756105	HBYVSDWVIYFCFD-CLJLJLNGSA-N	522.646	3.002	0	1	KGAF	
COc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CS(=O)(=O)C(C)C)cc1	26264113	PXLPJESVINIZQF-KJHMZRPRSA-N	691.892	3.221	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@H](O)c1c(F)c(F)c(F)c(F)c1F	27330408	WYYJIPJWAOEKRW-BRWVUGGUSA-N	587.542	3.337	0	1	KGAF	
Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Cl)cc3)C(=O)OC3CCCCC3)c(=O)n21	29227635	WZGMMZMZDWBXJX-RPWUZVMVSA-N	613.140	3.387	0	1	KGAF	
CC(C)C[C@H](O[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@H](O)N[C@@H](Cc1ccccc1)C(=O)O	40514545	OGATVNIGZXFFCD-FKBYEOEOSA-N	508.508	3.091	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C([C@@H]1C(=O)[C@H]3CCCCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2	42875183	JFSHEWWTWNTZAT-RRPUWOKSSA-N	576.672	3.277	0	1	KGAF	
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O	84669764	FRLOOESVQNSHDJ-UHFFFAOYSA-N	553.667	3.238	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1	95709510	ZITXSJDCJMRQIF-IQUTYRLHSA-N	509.376	3.367	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1	95732127	QGQQAQHDJARTFG-DFIYOIEZSA-N	520.692	3.298	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)Cc1ccncc1	95826467	VMVOJYJJAFARNC-FHAGJXEFSA-N	558.726	3.225	0	1	KGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1	95886214	UOWBHWCQWGKIKE-FJDVCKPCSA-N	561.459	3.137	0	1	KGAF	
COc1cccc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC	104480833	WXCLWEYTFOQSBE-RRPNLBNLSA-N	575.662	3.475	0	1	KGAF	
CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c2ccc3c(c2n1)OCO3	141295279	VARBFZKEJMFXSC-XYNWTZPSSA-N	565.623	3.294	0	1	KGAF	
CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C	169293493	OJFKXHPCEWVHFU-TYQHLBDSSA-N	536.717	3.367	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@](O)(Oc2cc(OC(C)=O)c3c(c2[C@@H]2C(=O)c4c(OC(C)=O)cc(OC(C)=O)cc4O[C@@H]2c2ccc(OC(C)=O)cc2)O[C@@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O	169355942	KEOLTPMOTKTOSR-HZBMRODBSA-N	972.858	3.189	0	1	KGAF	
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	199924115	SRAAUSFKQABSHS-GIBNYFNHSA-N	598.605	3.319	0	1	KGAF	
CC(C)[C@@H]1NC(=O)C/C=C/c2ccc3ccc(cc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O	210269429	LXEAIEIOUDXADY-JDBKYJGISA-N	520.630	3.002	0	1	KGAF	
COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1ccc(CCN)cc1Br)[C@H]2O	216677241	QORPEZJCTMWCLO-TZIWHRDSSA-N	654.150	3.188	0	1	KGAF	
C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC[C@@H](O)CO)nc32)cc1	220275832	JRUDYJIKCDGNFP-HXUWFJFHSA-N	580.041	3.261	0	1	KGAF	
CO[C@@H]1[C@@H](O[C@H]2C[C@H]3CC(=O)[C@]4(O)O[C@@H](C[C@@H]4C)C(C)(C)[C@H](/C=C/C=C/C=C/C(C)C)OC(=O)C[C@H](O3)[C@@H]2C)OC[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC	255209417	FLFDPQVUVKEGKK-QVZTWPHJSA-N	810.975	3.157	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	299883340	RDXYNKMGNLCCPV-UQNNCVIOSA-N	510.679	3.286	0	1	KGAF	
CC(C)CN1CCN[C@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C1	473233235	NJFKSQQOYRYGKP-VDXHMTHHSA-N	649.858	3.205	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C=COc4c(Cl)cc(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285289	KBICHXJYFCYFSS-YOYUXSQASA-N	631.417	3.004	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1ccc(F)cc1	587294058	QQTWOPMZZGYHEM-BGQHGEOJSA-N	676.646	3.364	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(Oc4ccccc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587305301	DRTJICIIGAQVSQ-CUOCVEGISA-N	614.603	3.430	0	1	KGAF	
COc1ccc([C@@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1Cn1cc(C)cn1	962044176	MENVTURXMOESJW-GSBZAIBZSA-N	581.673	3.029	0	1	KGAF	
O=C1[C@@H]2Cc3nc[nH]c3C3(C[C@@H]4CC[C@H](C3)N4c3ncc(C(F)(F)F)cc3Cl)N2C(=O)[C@@H]2CCCN12	963211236	BMLQYUVPUZCXQI-SWVAHJTCSA-N	520.943	3.262	0	1	KGAF	
O=C(NC1(CO)COC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1	1772577216	APOWTTNLDFRXGI-UHFFFAOYSA-N	521.936	3.470	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCOCCOCCNc6cccc7c6C(=O)N([C@H]6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O	1857540321	XDVXYLLJJISGPM-BHVANESWSA-N	916.013	3.016	0	1	KGAF	
CCC[C@@H]1NCCOc2ccccc2C=CCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1857627956	ZFKMXAHBFKADII-UIOOFZCWSA-N	532.685	3.123	0	1	KGAF	
CN(C)S(=O)(=O)NC(=O)[C@]1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1	1857747184	UPVZTZZCLFTRRA-DEOSSOPVSA-N	605.657	3.366	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)OC1=O	2356334914	PEMAMRSZAFPWDB-LZPKFASSSA-N	587.758	3.269	0	1	KGAF	
C[C@H]1C[C@]2(C(C)(C)O)CO[C@]3(O2)[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	2356377885	ONGQZGJDTPJPGP-XKFROVQFSA-N	620.824	3.123	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)C[C@H](OC(C)=O)[C@H]3[C@@]1(C)C2=O	2356477621	BOTZVRMMHUBKCT-IVBIAICTSA-N	586.634	3.383	0	1	KGAF	
O=C(O)CCC(=O)N1NC(=C2C(=O)N=c3ccc(Br)cc3=C2c2ccccc2)C[C@H]1C1=CCCC=C1	2356568330	KAMVJPPGUPTIDX-QHCPKHFHSA-N	546.421	3.309	0	1	KGAF	
CCC(=O)O[C@@H]1[C@@H]2[C@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](O)[C@]2(OC(C)=O)C[C@]1(C)OCC(C)C)[C@@H]3[C@@H](C(C)(C)OC(C)=O)C=C[C@H]4OC(C)=O	2356644401	DQTXQTDQFGPFKI-NHFDKYCTSA-N	680.788	3.218	0	1	KGAF	
CNC(=O)[C@H](O)[C@H](O)C(=O)NCNC(=O)C[C@H]1[C@@H](C)[C@H](C)[C@@H](CO[C@@H]2O[C@H](CC(C)C)[C@H](C)[C@H](C)[C@@H]2C)O[C@H]1OC[C@@H]1O[C@H](OC(C)C)[C@H](C)[C@H](C)[C@@H]1C	2356705082	TYQXFZPBEUDHAC-PQLQGPLLSA-N	772.034	3.418	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H]([C@@H]6C=C[C@](CC[C@H](N)O)(c7cnc[nH]7)[C@@H]7NC(=O)C8(CCCC8)[C@H]67)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1	2356735600	MVWWLKFAQZETNX-NKTZIDERSA-N	965.239	3.418	0	1	KGAF	
CC(C)CC[C@H]1C2=NC=CC2=CN1O[C@@H]1[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]1O	2356831440	JOZLNHDTXNIQIP-WFZMJDOCSA-N	676.675	3.282	0	1	KGAF	
Nc1ccc([C@H](O)[C@H](CO)Oc2ccc(-c3cc(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@@]6(O)[C@H]([C@@H]7CNCN7)C(Cc7cccc(O)c7)=C[C@@]5(O)[C@@H]6O)cc4o3)cc2)[nH]1	2356868536	XCYGFRCDVSLRLR-JGKFJKQHSA-N	991.016	3.138	0	1	KGAF	
CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C(Cc4cccc5c4CCN[C@H]5N)=CN=C3C2)c1	2356871505	YBOXJEQIZVAHJT-GADKUWDNSA-N	574.722	3.416	0	1	KGAF	
CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]31)N2C(=O)c1ccc(Cl)c(Cl)c1	61949142	YQZBVRDKOWQXHU-XZWCOCNFSA-N	500.382	3.240	0	3	KGAF	
COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1	72136065	YTFFWTBQEORXOY-SANMLTNESA-N	509.614	3.248	0	3	KGAF	
COCCCN(C(=O)CCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	2492724	MKINDWPTHGOOAV-VWLOTQADSA-N	507.631	3.488	0	1	KGAF	
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2Cc3ccccc3C=C2C(=O)O)c1	3834138	XTBXNIPLQUKJMI-SANMLTNESA-N	554.628	3.481	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4356831	AVMSFJJWGCSKLS-BIYCFNCWSA-N	660.834	3.239	0	1	KGAF	
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(C)(C)C	14943384	MLTNWSFWNACYOG-ADHIVGHTSA-N	640.822	3.224	0	1	KGAF	
Cc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1	14967871	NUJQNVHXBHEJJD-YADHBBJMSA-N	513.566	3.339	0	1	KGAF	
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(N)=O	26017212	ACBDUOJWJJGQFI-HZFUHODCSA-N	588.705	3.016	0	1	KGAF	
CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)CC1	26282722	ZEGBQBDRCBJTSW-DEOSSOPVSA-N	560.626	3.326	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3cccnc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@H]2C=CC=C[C@H]21	26576646	ZDSLLBLLWIHXNT-MBLOXXKPSA-N	723.793	3.103	0	1	KGAF	
CC[C@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	27421675	PIKMEJCYGLUULJ-FJTDZITESA-N	700.922	3.260	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)nc(-c3ccccc3)n2)CC1	49694544	CBVPISJJLVALMU-NDEPHWFRSA-N	691.830	3.417	0	1	KGAF	
O=C(Cn1sc2ccccc2c1=O)NCc1cn(CC(=O)Nc2cccc(Oc3ccccc3)c2)nn1	73240629	XOJFBZYGIARTHL-UHFFFAOYSA-N	514.567	3.402	0	1	KGAF	
Cc1nc(NC[C@H]2CCCCO2)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1	95552070	FOMRIPLSLITGLU-CSWCESKQSA-N	528.679	3.039	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95566872	ZMMDKPDQHKDHMZ-GVNDJSPXSA-N	649.763	3.105	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95604816	NMFHWISFZINRTB-QZTZHPFYSA-N	567.108	3.411	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N2CCCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	95611275	VIYULCLTWYLIKW-KDPLRFIXSA-N	754.973	3.424	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95781622	JWBUATZCGKEOBS-MVYHEMRASA-N	605.758	3.215	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95825455	CCERUAOHUBIFKB-WOVHNISZSA-N	621.803	3.327	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCCCN)C(=O)N2	104336825	VVTOWOHIRNQZDI-UIMUBZIISA-N	637.822	3.415	0	1	KGAF	
CC(=O)N[C@](C)(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1	113410304	KUFVZYHBXXBBDC-WMZHIEFXSA-N	607.939	3.475	0	1	KGAF	
CN(C)c1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149206234	HYGNCGIVYDCLDT-UHFFFAOYSA-N	506.582	3.365	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	164273362	LAOBYPYGOYNLSZ-MRPJDYLLSA-N	677.799	3.347	0	1	KGAF	
C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C	169292267	FINYNECBRYBQJR-VVEQEXMFSA-N	659.817	3.132	0	1	KGAF	
N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	169321204	CEGRLYSQYGXBTQ-MHDHXZMLSA-N	617.710	3.441	0	1	KGAF	
COC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O	220653685	LPMSOWCWVHELNQ-ZEQRLZLVSA-N	528.646	3.265	0	1	KGAF	
COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)cc1	261174459	UNZBDMLWNHYNBU-VWLOTQADSA-N	698.767	3.419	0	1	KGAF	
CS(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1	586942314	CPUIHVJGZROQDA-UHFFFAOYSA-N	537.255	3.012	0	1	KGAF	
CNS(=O)(=O)c1ccc(CCc2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)cc1	586945722	APDCAVBODXCLGI-UHFFFAOYSA-N	500.602	3.066	0	1	KGAF	
CC[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290114	SYZYNPDBEHMVHE-CTQXOZRDSA-N	618.557	3.220	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4ccccc4-c4nn(Cc5ccon5)c5cccc2c45)[C@H]1[C@@H](c1ccc(O)cc1)O3	587299297	FQGMJESIMIDDHU-XGDATCTKSA-N	717.687	3.206	0	1	KGAF	
COc1ccc(C)cc1-c1nc2ccccn2c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587302196	NAAFDEFIWXPXII-ACZVVTADSA-N	682.682	3.269	0	1	KGAF	
C[C@H]1N(C(c2ccccc2)c2ccccc2)C[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587302959	YBKWXFDSEUISLL-LGJZUGDISA-N	667.711	3.128	0	1	KGAF	
COc1ccc2c(c1)C1(CCN(C(=O)OC(C)(C)C)CC1)C[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587304159	YKNQXAZNJAQLJU-GWOZCNMNSA-N	747.794	3.472	0	1	KGAF	
Cc1[nH]c2c(C)ccc(C)c2c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310840	XXMQCPSGIZVKDI-OFZKGVDBSA-N	603.624	3.044	0	1	KGAF	
O=Cc1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587311781	GTBKQPDZCBIFMH-AVZIZDPMSA-N	626.614	3.117	0	1	KGAF	
Cc1cc(OC[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c3c(c(=O)oc2c1)CCCC3	587316908	SUDSEWUXIXZDFV-LNTFPFBGSA-N	702.709	3.027	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12C(=O)N(Cc1ccccc1F)c1ccccc12	961946149	BGSVIQCFCNHWAA-UJHKNFJSSA-N	606.654	3.308	0	1	KGAF	
CN(C)c1cccc(Oc2cc3c(cc2NC(=O)COCc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC3=O)c1	1772579376	PEIXMIPXPMLJOR-JOCHJYFZSA-N	545.596	3.016	0	1	KGAF	
COc1cc(CN(C)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(=O)O)ccc1OCCn1c(=O)ccn(C)c1=O	1772587386	NYDPODMAXLHQFA-OSPHWJPCSA-N	515.994	3.182	0	1	KGAF	
C[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3cnc(N)c(C(=O)Nc4ncccc4N4CCC(C)(N)CC4)n3)n2)CCO1	1772636346	CDSMPVVXLHABBR-MRXNPFEDSA-N	571.608	3.330	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1	1857562552	MZLDHCSWGXPGJS-DQEYMECFSA-N	627.727	3.010	0	1	KGAF	
CN1C(=N)N[C@@]2(c3cc(NC(=O)c4nccc5cc(Br)cnc45)ccc3F)CCC[C@H]2S1(=O)=O	1857751677	WFTGZFLRKOTOMZ-VGOFRKELSA-N	547.410	3.331	0	1	KGAF	
CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@@H]1[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]12C	2356332984	LJJAQHAGUJRDBC-HIUVYVAGSA-N	540.650	3.107	0	1	KGAF	
CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@]2(CCc3c(OC)c(O)c(OCCc4ccccc4)c(O)c3C(=O)OC2)[C@H](O)[C@@H](O)[C@H]1O	2356350588	FPDQLJHXZYYPOK-NNGRQCTJSA-N	826.897	3.103	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@](O)(C[C@H](CCC(C)C)[C@@H]5CCC[C@@]54O)[C@H](O)[C@H]3O)c2c1O	2356365689	QEWKRAYNTLUYEO-JTSKISBSSA-N	572.651	3.299	0	1	KGAF	
CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]56C[C@]46CC[C@@]23C)O1	2356389355	SGPRFOYBZDKKIH-SPPVDONBSA-N	636.867	3.290	0	1	KGAF	
COc1cc2cc(c1)N(C)C(=O)C[C@H](O)C(C)=C[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	2356475808	QMNKTIXVKLDROC-MVYGLMRBSA-N	514.619	3.252	0	1	KGAF	
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	2356541201	GHHJKYMMPLYQAF-BRNQFNDOSA-N	568.586	3.223	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCCc1nc(-c3cccnc3)no1)[C@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356767099	PDYWHTKVFDZZRW-OCOQMYJFSA-N	579.661	3.165	0	1	KGAF	
CC(=O)N1[C@H](C(=O)NCC(=O)O)CC(=O)c2ccccc2N(Cc2ccccc2)C(=O)[C@H]1CC(C)(C)C	13813236	AVFMREIJBHKRQO-XZOQPEGZSA-N	507.587	3.029	0	1	KGAF	
CCc1cc(-c2ccccc2)cc(CC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1	14956363	FAZWUAVXVGSQEM-UHFFFAOYSA-N	530.677	3.055	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@H](O)c1ccccc1	27407219	PMPMASVQVLNSMI-RBZQAINGSA-N	511.619	3.031	0	1	KGAF	
COC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1	40936809	IFVWDHKLGUUAPU-UHFFFAOYSA-N	505.575	3.494	0	1	KGAF	
COC[C@@](C)(CC(C)C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C1(C)CCCCC1	42834759	YNONRCCYOHBQEB-OQIIQENVSA-N	631.859	3.288	0	1	KGAF	
COc1cc(Nc2nccc(N3CC[C@H](NC(=O)c4cccc(NC(C)=O)c4)C3)n2)cc(OC)c1OC	45190235	GMVPFZYKBWEQJC-IBGZPJMESA-N	506.563	3.213	0	1	KGAF	
C[C@@H](c1ccccc1)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O	49739580	AEWCNAURTILZJX-RHJFVJIRSA-N	648.760	3.316	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC[C@@H](O)C3)cc(-c3ccccc3)n2)CC1	49746462	IVOQNAUOSVRACT-FTJBHMTQSA-N	609.724	3.144	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C(=O)C(C)C)CC3)cc(-c3ccccc3)n2)CC1	49767367	WBWBDWHLNLNYJJ-NDEPHWFRSA-N	664.804	3.487	0	1	KGAF	
CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)o1	49777301	AVYKWCONGMJUNB-VXKWHMMOSA-N	634.524	3.061	0	1	KGAF	
COc1ccccc1N1CCN(C[C@@H](O)CCNC(=O)c2cc3cc(I)ccc3[nH]2)CC1	66137115	UAHANCCWNZGFSQ-IBGZPJMESA-N	548.425	3.084	0	1	KGAF	
CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCC(O)CC2)CN3c2ccccc2)cc1	66259965	PWTYWBWNILLXKJ-UHFFFAOYSA-N	532.685	3.249	0	1	KGAF	
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@@H](OC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1	72184024	LPAKCPZPWXQFRB-SFTDATJTSA-N	536.662	3.454	0	1	KGAF	
Cc1ccccc1-c1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCCN)co1	82072498	IUHYJAWIPDRLPE-JOCHJYFZSA-N	508.575	3.347	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O	95689221	SKGDHEHUMDACHN-HOOSLVGPSA-N	515.582	3.057	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	104612296	KYRKQDLVLJXEBO-NHKHRBQYSA-N	575.662	3.348	0	1	KGAF	
C[C@@H](n1nnc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)n1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	137926689	MYRBRWOQUUORPI-CJAUYULYSA-N	577.562	3.075	0	1	KGAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc(-n3cc(COC(=O)Nc4cnc(Sc5ccccc5)c(C(F)(F)F)c4)nn3)cc2C(F)F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	150628317	IWBOUSHZUJBKHY-JROQZCCDSA-N	828.726	3.047	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	164272743	OQFBKTKWWARALP-NSOVKSMOSA-N	653.777	3.181	0	1	KGAF	
CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1Oc1cccc(NC(=O)/C=C/CN(C)C)c1	205338723	HIBWFBVIUFIIAN-JXMROGBWSA-N	558.687	3.482	0	1	KGAF	
COc1cc(N2CC[C@H](O)C2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2	221695468	RXFUUXGOQXUQHS-SFHVURJKSA-N	539.662	3.198	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cc(F)cc3c2OCOC3)[C@H](C)[C@@H](O)[C@]1(C)O	254016287	IEARUXFLLZKIIQ-HDTCPKIMSA-N	987.214	3.488	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCC#N)N(C(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)C2)c1	299874151	AWXCEFYQVBPDSS-TWJOJJKGSA-N	534.613	3.012	0	1	KGAF	
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1CC(C)C	473089565	RZFGZSWFNYQBMG-OAQYLSRUSA-N	509.655	3.270	0	1	KGAF	
COc1cc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(N3CCCC3=O)cc2)cc(OC)c1OC	473116271	WLAFHVPTWBUWLE-UHFFFAOYSA-N	532.553	3.443	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc([C@@H](N)N=O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587202590	BMODWKXBTHZLOC-GGOCFCHMSA-N	589.653	3.308	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(Cl)cc2)(c2ccc4c(c2)OCO4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285831	OELVKMXBMUTCAD-AVZIZDPMSA-N	677.058	3.222	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(I)=COc4ccc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295340	RDASTQRYWLPZNK-YXJWJIDTSA-N	767.319	3.223	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC(=O)Nc1ccccc1	587296352	TUQMRNBNYKYQIN-XJSBJYOESA-N	687.654	3.257	0	1	KGAF	
Cc1c(O[C@@H](C)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCCC3	587312652	BRCQPXWIZOJKOV-BIVJLWFWSA-N	716.736	3.416	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OS(=O)(=O)c1cc(C)ccc1C	587314776	MXGLSOBSUREQED-FKHDBAIDSA-N	736.748	3.030	0	1	KGAF	
O=C(O)[C@@H]1[C@H]2Cc3nc4nc(O)nc(O)c4cc3[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21	587559515	ZARXGGMKRSAAMS-NOXFTYBFSA-N	510.506	3.410	0	1	KGAF	
CCOC(=O)CCOCCCOCCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	587567299	GAEJKCLUBRWIKI-UHFFFAOYSA-N	562.606	3.405	0	1	KGAF	
CCOc1ccc(-c2nn(C(=O)CS(=O)(=O)Cn3cc(Cl)cn3)c(=O)c3ccccc23)cc1OCC	587668564	CIYAZLUQPLTMJM-UHFFFAOYSA-N	530.990	3.424	0	1	KGAF	
O=C(Cc1ccccc1)Nc1nnc(N2CCCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1	653714961	IRYLECRSQKKGHV-UHFFFAOYSA-N	534.671	3.469	0	1	KGAF	
COc1ccc([C@@H]2C(=O)Oc3cc(OC)ccc3[C@]23c2cc(O)ccc2C[C@@H](C(N)=O)N3C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1	961952136	PMJJPLVODQIIKF-GXFZAZKKSA-N	649.700	3.342	0	1	KGAF	
Cc1cc(Nc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)n2nc(SCc3nc4ccccc4[nH]3)nc2n1	1772645684	BTDDZFGJYLEFIL-HXUWFJFHSA-N	553.608	3.106	0	1	KGAF	
CCCCCC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)C=C[C@H](CO)NC(=O)[C@H]1CCOCc1ccc(OC)cc1	1857628146	LDZDIAVWQYHQMT-SYDIZULFSA-N	631.811	3.429	0	1	KGAF	
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)N3Cc4ccccc4C3)CN2C1=O	1857742650	JQMQADMUQDQFGZ-AVIKHFAHSA-N	713.854	3.005	0	1	KGAF	
COC(=O)C1=C[C@H](NC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	1857775039	OBOZPPXDVLUOIN-SHLALZORSA-N	758.994	3.279	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O)C[C@@]34C)[C@@]2(C)CO)[C@@H](O)[C@H](O)[C@H]1O	2356405538	WHNZFHPZVSSPNC-DZIPFDETSA-N	678.860	3.182	0	1	KGAF	
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@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1O	2356414092	FUSZINQYRKOTIV-NPNHORSESA-N	520.707	3.118	0	1	KGAF	
COc1cc2cc(c1)N(C)C(=O)C[C@H](O)C(C)=C[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2	2356475806	QMNKTIXVKLDROC-HKSODBGBSA-N	514.619	3.252	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O[C@@H]3[C@H](O[C@@H]4CC[C@]5(C)[C@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](OC(C)=O)[C@H]1O	2356494178	UXBDSTDTKIZOPD-UABBZSDWSA-N	967.156	3.126	0	1	KGAF	
COc1cc(C=CC(=O)O[C@@H]2C[C@H]3[C@H](OC(C)=O)[C@H](OC(=O)c4ccccc4)[C@@H](C2)N3C)cc(OC)c1OC	2356550465	GNYNJIIKCOEBRO-HGSCEYFZSA-N	539.581	3.271	0	1	KGAF	
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](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	2356565288	UXWMRHWGZQOESZ-RHLRJAAQSA-N	822.046	3.026	0	1	KGAF	
CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)C[C@@H](O)[C@@]1(C)O	2356695631	OSKAZZUZQORABG-QGKBMGPASA-N	659.817	3.276	0	1	KGAF	
C[C@@H](CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356825107	HBYDOWCFSJCMMZ-JIEVLTHBSA-N	549.753	3.411	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@H]2CCO)cc(OC)c1O)[C@@H](CC(=O)O)CC1=C[C](N)NC=C1	2356847339	QEWKLDAKXKHTCV-MESIRWCLSA-N	684.807	3.267	0	1	KGAF	
CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1	72104665	ICCMFMCYWTUKIC-MHZLTWQESA-N	603.145	3.345	0	3	KGAF	
COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	2492709	NDKIVHJKZPKZLM-DEOSSOPVSA-N	508.619	3.239	0	1	KGAF	
COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)COc2ccccc2)[C@@H](OC(=O)COc2ccccc2)[C@@H]1OC(=O)COc1ccccc1	27717570	YWQIBPYEPKXPQJ-HFZAYPMRSA-N	684.658	3.336	0	1	KGAF	
CC[C@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)OC)c1	28895246	XAXIRVCTHOAVME-QUCCMNQESA-N	501.967	3.113	0	1	KGAF	
Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(=O)nc1NCC1CCC(NC(=O)NCc2ccccc2)CC1	29410116	LIINOWDRLGRVQV-HEIUKZKOSA-N	590.681	3.401	0	1	KGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CS[C@H]2CC[C@H](NC(=O)OCc3ccccc3)C(=O)N21)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1	29567175	WVGOKIDYVXHUGM-YGWSKSRPSA-N	689.669	3.157	0	1	KGAF	
Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(=O)nc1N1CCC(CNc2nc3ccccc3[nH]2)CC1	38357622	DTNKZZXZAPCYPT-DEOSSOPVSA-N	559.627	3.136	0	1	KGAF	
N=C(N)NCCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(NC(=O)[C@@H](Cc3ccccc3)NC(=N)N)ccc21	44305163	FTGLEOJXTVUCBP-HHHXNRCGSA-N	606.735	3.001	0	1	KGAF	
Cc1cc(CNC(=O)c2nn(C)c3c2CCc2cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc2-3)ccn1	53226666	BMPXFYMECYEYOL-UHFFFAOYSA-N	523.645	3.105	0	1	KGAF	in-vitro
CCCN[C@@H]1COCCN1c1nc(Nc2nc(SC)cc(-c3ccc(OC)c(OC)c3)n2)nc(N2CCOC[C@@H]2NCCC)n1	58582785	SHUDAVMAAAQQNV-PLQXJYEYSA-N	640.815	3.136	0	1	KGAF	
CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	82182272	CBYJZHZJKMJDDN-FYYLOGMGSA-N	500.640	3.242	0	1	KGAF	
Cc1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2CCCN2CCOCC2)c(C)c1	82191158	JAWAFLZXKSDTOR-VWLOTQADSA-N	504.635	3.209	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2SC)C1	82199518	JDZFHZDWAYDAMD-NSHGMRRFSA-N	506.669	3.329	0	1	KGAF	
CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	82209037	WXHJBHLWUOYYNI-GSDHBNRESA-N	531.694	3.393	0	1	KGAF	
CCCCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1	88385994	VWQSLTQANOVCAG-JTHBVZDNSA-N	541.971	3.132	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(=O)N[C@H](CO)C(N)=O	95548622	FOMKYBOVQHZDRZ-HTIAERPMSA-N	847.108	3.102	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	95606271	WPCFURQHDKJTAG-TXSPSVNESA-N	846.035	3.493	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C	95687903	HBGRBISSXVZFFG-GLDPYIMESA-N	512.607	3.310	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95754743	PKCNCLZVHJVMFK-MSYCTHLASA-N	502.656	3.475	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1	104340001	UHEQGOXILYQPAQ-FTJBHMTQSA-N	566.699	3.107	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc(OC)c5ccccc5n4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105114318	FSOVNLQEVMDLLB-QFIPXVFZSA-N	585.665	3.247	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)CCOc4ccc(F)cc4)C3)nc(NCCCN3CCCC3=O)c2cc1OC	105130623	MCCNZTMNWLXNGR-NRFANRHFSA-N	580.661	3.375	0	1	KGAF	
COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(C(=O)O)nc3)cc21	114514537	IMOWUVBXJPFPIG-UHFFFAOYSA-N	503.920	3.282	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C	138252655	JVXQNDJAWJPAFF-MCZFWMDGSA-N	504.620	3.157	0	1	KGAF	
Cc1nc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)cs1	149539962	RKSIPXXWDSZJBI-HNNXBMFYSA-N	501.657	3.030	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169319701	WMCAEQASQDNTCO-HNXJGGLFSA-N	796.917	3.456	0	1	KGAF	
CN1CCN(CCOc2ccn3c(C(=O)Nc4cccc5c4c(C4CC4)nn5Cc4cccn(C)c4=O)cnc3c2)CC1	169706568	MXKIRYLRJYOWKO-UHFFFAOYSA-N	580.693	3.187	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C(C)=C2[C@@H]([C@H]1OC(=O)CCCC)[C@](C)(OC(C)=O)C[C@@H](OC(=O)CCCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O	195514993	DNLPJYRRMWBREC-MEPQPQNOSA-N	622.708	3.148	0	1	KGAF	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc2ccc3ccccc3c2)[C@@H](O)[C@@]1(C)O	204975020	BKIGDOIHTKNDLB-CRRZAJBKSA-N	658.649	3.351	0	1	KGAF	
COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(OCCCNS(C)(=O)=O)c2)n1	206768719	BPJAEYJRXPVDQP-UHFFFAOYSA-N	509.991	3.312	0	1	KGAF	
O=C1NC/C=C\c2ccccc2OCCNC2(CCCC2)C(=O)NC2(CCCC2)C(=O)N[C@H]1Cc1ccccc1	207668444	ISOQWZXEUCJPQG-WZYKBHSMSA-N	544.696	3.267	0	1	KGAF	
COc1cc(C)c2c(c1OC(C)=O)Oc1c(c(C)c(OC(C)=O)c3c1[C@H](OC(C)=O)OC3=O)OC2=O	238743382	JKZFJBYDQKHTDZ-XMMPIXPASA-N	500.412	3.220	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(=O)C(C)C)C3=CC(=O)OC3)[C@H]1[C@H](OC(C)=O)CC[C@]21CO1	238782206	DTZSBKZSJBDDLI-ONMDPIDJSA-N	578.655	3.066	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc5cccc(OC)c5o4)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	299880259	LZWZKKIDRGWNPO-QUCCMNQESA-N	574.638	3.491	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	299882788	QIRVSEJJNCCZBA-KMDXXIMOSA-N	606.786	3.420	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2c(C)cnc(Cl)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128687	QDVPKZUYAGQLJN-FWEHEUNISA-N	887.273	3.062	0	1	KGAF	
C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587298642	BNXOEGRUXJNKFR-QUKQPZTCSA-N	714.768	3.381	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2sc(Cl)cc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1	587410825	QDAITLKYARUAOS-KNQAVFIVSA-N	519.004	3.189	0	1	KGAF	
COC(=O)[C@@]1(CC[C@@]2(C)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)CN(C(=O)OC(C)(C)C)CCC1=O	963684432	DSFLJNXKNJKEMC-PNRIMKNJSA-N	637.730	3.165	0	1	KGAF	
COC(=O)[C@]1(CC(=O)c2cccc(Cl)c2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963706185	VIIIVUNZTPIGLS-NDIVSWGXSA-N	550.995	3.013	0	1	KGAF	
COc1cc(C(=O)N[C@H](c2nc(C(=O)NC3CCN(c4ncccn4)CC3)cs2)C(C)C)cc(OC)c1OC	1772654077	UBJSFYWCTQJTBH-QFIPXVFZSA-N	554.673	3.485	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)O[C@H](CCCCCCCCCCC(C)C)[C@H](C)C(=O)[C@@](C)(O)C(=O)NCC(=O)N1	2356326561	YHMLVTRWZBFDAT-FVBCXUTKSA-N	563.736	3.186	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)[C@@H]4CCOC[C@@H]4CCO)[C@H](O)[C@@H]3O)c2c(O)c1C(=O)CCc1ccccc1	2356566482	JCOLCDTYHLMPOT-RZIJMBOESA-N	696.790	3.368	0	1	KGAF	
COc1cc(C[C@H](OC(=O)C=Cc2ccc(O)c3c2[C@H](C(=O)O)[C@H](c2ccc(O)c(OC)c2)O3)C(=O)O)ccc1O	2356658385	QQPFHBFQFCFWRM-HRNNMHKYSA-N	566.515	3.375	0	1	KGAF	
COc1cc(-c2cnc3c(NC(C)=O)cc(-c4cccc(C(=O)NCCO)c4)cn23)cc(OC)c1OC	61905251	ZBZHYNLVVYVBNH-UHFFFAOYSA-N	504.543	3.375	0	3	KGAF	
OC[C@@H]1CN(Cc2ccc(Cl)cc2)C[C@H](n2cnc3c(N4CCN(c5ccccc5)CC4)ncnc32)O1	61928857	OMMJBULLAIHMIA-BJKOFHAPSA-N	520.037	3.198	0	3	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O	95544201	LWBFDADHSVYUPS-VAEWVCEVSA-N	738.956	3.242	0	3	KGAF	in-vitro
O=C(CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCC(c1ccccc1)c1ccccc1	95571063	KEQPWJFIJANBDQ-ABACMYBCSA-N	592.656	3.426	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2	755896	LARNXNDLKDNPLS-LMSSTIIKSA-N	562.711	3.412	0	1	KGAF	
COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1	768107	JVTIEOZWIZQVJL-AHWVRZQESA-N	535.641	3.249	0	1	KGAF	
COCCNC(=O)C[C@@H]1c2nc(NC(=O)c3cccs3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222497	YTVAFYADYJWRSY-GBMMWRDOSA-N	507.678	3.025	0	1	KGAF	biogenic
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4356836	AVMSFJJWGCSKLS-FPNNDXFKSA-N	660.834	3.239	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc(N)cc3)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	5732576	HZBOAMGQGQJJAA-FUJBWUKOSA-N	518.522	3.126	0	1	KGAF	
CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	15942161	ROOOFEGTVDXADL-KCIRMXFQSA-N	522.690	3.265	0	1	KGAF	
CC(C)C[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cc(F)cc1F	26645686	RNQBJIHRKGNUTR-GOTSBHOMSA-N	587.551	3.334	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	27087502	VYIHZJSZTPZPBS-GMKPQLIGSA-N	521.702	3.140	0	1	KGAF	
CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(S(=O)(=O)Cc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1	28572396	MQBPRNSYVDZDCX-JHMXWDHMSA-N	571.696	3.485	0	1	KGAF	
COC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCN4CCCCC4)nc32)[C@H](O)[C@@H]1O	29127094	ZTKUYEZCNXIYTO-QWOIFIOOSA-N	587.725	3.234	0	1	KGAF	
O=C(N1CCOCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1	38143969	DCHQYAZULUGJKZ-IZEXYCQBSA-N	578.687	3.428	0	1	KGAF	
OC[C@H]1O[C@H](n2cnc3c(NCc4cccc5ccccc45)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O	49055084	OBIGJKQYTBWBCG-DNRBGDKYSA-N	515.595	3.354	0	1	KGAF	
CC(C)[C@@]1(C)C(=O)[C@@H](C2=CS(=O)(=O)c3c(CN(C)S(C)(=O)=O)cccc32)C(=O)N1CCC(C)(C)C	53684969	OMMHXFGZFCPDKH-NLFFAJNJSA-N	524.705	3.085	0	1	KGAF	
CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21	82181938	VGUOMHNIZPROHC-VWLOTQADSA-N	522.646	3.499	0	1	KGAF	
COc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)n1	84669759	XOUUOFIXYAPNLL-UHFFFAOYSA-N	511.652	3.273	0	1	KGAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(O[C@H]4CCC[C@@H](CO)O4)cc(OC)c3[C@]2(O)[C@@H]1O	95556205	QJTDBNUOGMBVKE-XIDCDTCBSA-N	592.641	3.393	0	1	KGAF	
CCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12	95577581	FBWAHRLAIKZOIW-MPRBZLRISA-N	579.518	3.002	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CCN(Cc2nccs2)CC1	95796473	IAWRNXOODRNTQS-QFIPXVFZSA-N	510.660	3.469	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O	95825195	BWKAZYYAMLSJGW-ULPIOCOXSA-N	597.720	3.260	0	1	KGAF	
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	95827476	VPUNMTHWNSJUOG-MPIMYGRESA-N	534.690	3.110	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C	100727639	PXJWGKDQRNBYKI-VRGKADGJSA-N	622.829	3.452	0	1	KGAF	
CN1[C@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5	103145066	XQANKCWNBQAJCS-KZQBQPBMSA-N	501.627	3.038	0	1	KGAF	
CO[C@H]1/C=C/C=C(\C)C(=O)Nc2cc(O)c(N)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O	169350229	OLZVLNRBIKBPIX-DZGLYLBBSA-N	547.649	3.141	0	1	KGAF	
O=C(NCc1cccc(Cl)c1)[C@@H]1O[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H](O)[C@@H]1O	169729047	AVXGGEFLORGKGC-XWQURZDVSA-N	655.280	3.285	0	1	KGAF	
CCOc1ccc(CC(=O)CNCCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1	206322068	MFCPDGVWAVFAEY-PMERELPUSA-N	544.696	3.021	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	255262408	RIFJXBJHRYLRKR-NMDFPADGSA-N	520.707	3.120	0	1	KGAF	
C[C@@H](Nc1cccc(C(F)(F)F)c1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12	299829258	RCWXHOGPTHKHTG-QGZVFWFLSA-N	532.567	3.014	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129086	RYBQTULALOJZRG-ZJZGAYNASA-N	942.231	3.119	0	1	KGAF	
COc1cc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2cc1Cl	587129614	XQGTVWQDPHDAEN-ABYARXGNSA-N	902.284	3.367	0	1	KGAF	
O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1	587183029	QLWLAGFPTNPEMC-UHFFFAOYSA-N	543.730	3.490	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(F)c(Cl)c2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289816	PXZVKTDPZCNXMP-SLWRQWTGSA-N	609.386	3.083	0	1	KGAF	
O=C(O)c1cccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587315340	FKSYQVVEKJCZIW-SYEYOIBVSA-N	642.613	3.002	0	1	KGAF	
CSc1ccccc1[C@]1([C@@H]2CCC[C@H]2C(=O)O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315861	TWVNBTPVVXFVNH-OBTNWYKWSA-N	680.728	3.014	0	1	KGAF	
CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c(=O)c3ccccc23)c(O)c1	587671525	ZCXHRYZXHLEUDP-UHFFFAOYSA-N	562.648	3.325	0	1	KGAF	
CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN(CC)CC)cc2)n(CCC)c1=O	653822613	BOIXVSBQJYQUBQ-UHFFFAOYSA-N	510.683	3.353	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=O)[C@H](OC)[C@@H](O[C@@H]2C[C@@H]3C[C@H](OC(=O)CCC)[C@]4(O)C(=O)O[C@@H](C[C@H](O)[C@@H]5C[C@H](C)[C@H](C/C=C\C=C\[C@H](C)C[C@H](C2)O3)O5)[C@H]4O)O[C@@H]1C	1772584392	KIWWVCGNBUPTFW-KFTQXOFHSA-N	794.932	3.166	0	1	KGAF	
CN(C)C/C=C/C(=O)NC1CCN(C(=O)Cc2cccc(Nc3cc(-c4c[nH]c5nccc-5c4)ncn3)c2)CC1	1857550852	XGNKCLMEMNKVHO-QPJJXVBHSA-N	538.656	3.483	0	1	KGAF	
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(N)c2O)[C@H](C)OC1=O	2356407541	DRUZJKUYZFFVDZ-ZZGGIEIDSA-N	670.756	3.085	0	1	KGAF	
COc1cc(C=CC(=O)NCCCCN(CCCNC(C)=O)C(=O)C=Cc2ccc(O)c(OC)c2)ccc1O	2356589889	WIGHPTFHXKHCHN-UHFFFAOYSA-N	539.629	3.093	0	1	KGAF	
C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356691004	TXTHDULUXAJMIG-OMEITOCCSA-N	508.740	3.247	0	1	KGAF	
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	2356702497	GGYYZXCSHFEPAN-PNZGNAALSA-N	518.674	3.224	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@H](OC(=O)Nc4cccs4)[C@@]3(O)C2)cc1	95600840	BTGIAJCDAJUGRA-LEXVIITGSA-N	581.672	3.235	0	3	KGAF	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(Br)c2)[C@@H]1C(=O)c1ccc2c(c1)OCCO2	1864369	WQWWFGWWJBZHMM-YADHBBJMSA-N	524.371	3.459	0	1	KGAF	
Cc1nccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCc2c[nH]cn2)C(=O)NCCC2CCCCC2)cc1	27213466	PTRHFNGTYDRSIB-CONSDPRKSA-N	619.811	3.161	0	1	KGAF	
COc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc2ccccc2)C(C)(C)C)cc1	27555640	YMXUTVFFISQPQW-CBCXDXBNSA-N	736.910	3.151	0	1	KGAF	
Cc1ccc(Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1	43523562	YJUUCZXSJICTBE-LJAQVGFWSA-N	545.594	3.280	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCOC)cc(-c3ccccc3)n2)CC1	49746198	PGKWQDLEZUAOSL-DEOSSOPVSA-N	583.686	3.241	0	1	KGAF	
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNS(N)(=O)=O)c2cccc(Cl)c2)C1	49756236	LHMKYOPUANARSY-KTIWRFAQSA-N	558.189	3.081	0	1	KGAF	
CCCCNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O	58583810	YZNXZHUMHUPTEN-BHDDXSALSA-N	539.412	3.342	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	82199337	IGPJPSXIWMVZKT-ZEQRLZLVSA-N	527.618	3.033	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	85564265	KEEQQEKLEZRLDS-JULYGXFESA-N	514.615	3.343	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1	95700702	URQNQCCFRRMTHQ-NORWHOJPSA-N	507.631	3.357	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95836390	VCGJBQKPAYQRQW-GIRPNKPCSA-N	636.816	3.066	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95855073	IGAPQDCTLSQDIE-ASHZAFPQSA-N	556.660	3.374	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCCc4ccccc4)O[C@@H](CO)[C@@H]2O3)c1	95901565	AJAMEWYBAUQISK-CMRYXKCBSA-N	552.649	3.239	0	1	KGAF	
CCCC[C@H](NC(=O)Nc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@H](C)CC	96300232	YWYDWDOTLSYHKZ-IKCXRYJBSA-N	722.844	3.286	0	1	KGAF	
CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3c(CCS(C)(=O)=O)cccc32)=C(O)[C@@H]1C(C)(C)C	100425086	FXVFOBUGUREBCJ-OAQYLSRUSA-N	510.678	3.270	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)OCCOCCN3CCNCC3)cs2)c1	104961798	IPMXIMRMXWBBSO-HHHXNRCGSA-N	614.790	3.324	0	1	KGAF	
COCCOCCOCC(=O)N1CCCN(c2nc(NCCCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1	105123079	DCMXRSIPBSPBJH-UHFFFAOYSA-N	581.714	3.410	0	1	KGAF	
CCCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1	169317369	RIYUIUNKMCLGDL-OEJJMTAFSA-N	521.507	3.214	0	1	KGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](CN1CC2)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1	169360653	BENLNNHVUOCUNH-NNPDTBDGSA-N	510.587	3.275	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NC2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	169371161	AMZUOOFZJVSMIS-VMJUREHRSA-N	803.088	3.117	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3/C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@@H](O)[C@@H](c1ccccc1)N(C)C	169372590	BAMOWEPNOWRITR-DVJFAXSCSA-N	683.795	3.390	0	1	KGAF	
C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)C[C@@H]1CC[C@H]3C4=C[C@@H]5O[C@]6(O[C@](C)(CO)C[C@H]6O)[C@@H](C)[C@]5(O)[C@@]4(C)[C@H](O)C[C@@H]3[C@@]1(C)C8)O[C@](C)(CO)C[C@H]2O	253665864	NVRMDLWDRHEFNO-LGANMPMMSA-N	945.204	3.382	0	1	KGAF	
CN(C(=O)OC(C)(C)C)[C@H]1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1	261132635	LLLIKZIQDJKORE-FHWLQOOXSA-N	506.673	3.224	0	1	KGAF	
COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC	299880621	MOZVNWHCJVSWSM-LVPRMVSMSA-N	548.596	3.490	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CCNC(=O)OCc1ccccc1	299880890	NAQSWDHCUHUGRQ-HVLDEAOBSA-N	555.672	3.021	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C)OCC	299881155	NMLFTDRCLZDRIZ-SMIHKQSGSA-N	526.611	3.395	0	1	KGAF	
C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1)[C@H](O)c1ccccc1	299886481	XGMDOKOFUXZXFY-IPRRSYPOSA-N	545.636	3.337	0	1	KGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(Cl)c(Br)cnc3[nH]2)cc1	586940526	WABLPDDNPFHOBO-AWEZNQCLSA-N	512.817	3.324	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cn(-c4ccccc4)nc2-c2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587300799	ZCHQUOKZLQOBFD-IOIOPVOKSA-N	664.667	3.490	0	1	KGAF	
COc1ccc2cc3[n+](cc2c1OC(=O)N1CCN(c2ncccn2)CC1)CCc1cc2c(cc1-3)OCO2	653861800	OBTKQNCDZNWQAC-UHFFFAOYSA-N	512.546	3.199	0	1	KGAF	
Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23c2[nH]c4ccccc4c2C[C@@H]([C@@H](O)CC(=O)O)N3C(=O)OC(C)(C)C)no1	963077806	RTPBRKRWTYQXPN-ZTIZIGJNSA-N	665.725	3.347	0	1	KGAF	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1	1772582326	CUSLTALGIWAENR-XMMPIXPASA-N	515.035	3.399	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(Nc3ccnc(N4CCN(C)CC4)n3)cc2)c(C)c1	1857534830	BADQEQKLIGPLSF-UHFFFAOYSA-N	524.647	3.177	0	1	KGAF	
COc1ccc(C[C@H](NC(=O)c2nccs2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1	1857569769	ZICKDFUJPSCHIU-FQEVSTJZSA-N	516.645	3.208	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N6CCNCC6)n5)CC4)cc3n2)cc1Cl	1857617400	QMRLTVAPMCABMX-UHFFFAOYSA-N	535.052	3.198	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCc1ccc(=NCC)[nH]c1	2356446148	ZNXHHRGWZDTWCM-QDPGVEIFSA-N	508.571	3.444	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3C(=O)C[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@@H](C)[C@@H]1O	2356468750	OUFILFGLPFKDLD-JFUIUVSSSA-N	532.674	3.318	0	1	KGAF	
C[C@H](C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1[C@H](N)[C@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)CC[C@H]1C(C)(C)CCC[C@]12C	2356684755	XEANNUUZOVZDTG-YAHXBFALSA-N	724.033	3.119	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@@H](C)CC[C@@]2(CC(=O)O)CC2=C[C](N)NC=C2)c1O	2356820249	YWKOJTOTNXMOOJ-ZMZBXQPMSA-N	783.940	3.097	0	1	KGAF	
CCCCS(=O)(=O)N[C@@H](CCCc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2Cc1ccccc1)C(=O)O	14286137	CMPNEPDGENSXNT-MHZLTWQESA-N	598.766	3.097	0	1	KGAF	
CSCC[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2nc(oc2C)[C@@H](C)NC(=O)c2csc1n2	14959914	AERWTVOXUHXGAE-FOGDFJRCSA-N	520.662	3.416	0	1	KGAF	biogenic
CCCC(=O)Nc1cc(C(=O)NCCOc2ccc3nc4c(cc3c2)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)n(COC)c1	26296012	JHHSWZXAYHITOJ-XIFFEERXSA-N	629.670	3.032	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@](O)(CN1CCCC1=O)C2	27319185	QKFGNTYDOQGXHL-WWEDSPNTSA-N	500.705	3.476	0	1	KGAF	
COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CNCCN3)=NN[C@@H]2CCc2ccccc2)cc1	28870830	PNYSCAYOUYBQEA-AYQJTBPPSA-N	565.722	3.143	0	1	KGAF	
CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	44404419	TVUQUDJOLFMOKT-IROAPUEASA-N	534.701	3.379	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5OC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1	72173129	AQHNKZGCWPGAAM-QZANCMGBSA-N	533.533	3.495	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C)OCC	82197145	NMLFTDRCLZDRIZ-KMDXXIMOSA-N	526.611	3.395	0	1	KGAF	
C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C	95610559	SRFUTTYRAGMHTI-WPWUUUGTSA-N	827.877	3.409	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95826211	JQTAMOVETDCWGS-BCDQWZCSSA-N	589.649	3.376	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)C(=O)NC1CCCCC1	95836824	YTYKLMHRHBYYNG-RLSLOFABSA-N	544.693	3.246	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCc4ccccc4F)O[C@@H](CO)[C@H]2O3)c1	95901831	UQAGOAYYXRCKNS-BXFJNEMGSA-N	556.612	3.336	0	1	KGAF	
CN(C)CCN(Cc1ccccc1)c1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1	103301307	NAVWSAUHKXMEIN-UHFFFAOYSA-N	508.644	3.036	0	1	KGAF	
O=C(NCCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1	104335529	RYLINKWITUKKFN-BHBSRLOASA-N	617.747	3.329	0	1	KGAF	
COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104449914	HBZRZVPIYMAUOD-PMERELPUSA-N	606.764	3.441	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCC	104613425	OHIJTBRAQIVOOA-DMDYGQEQSA-N	562.600	3.167	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)OCCOCCN(C)C)cs1	104941980	LPZFOWMDMZNBBM-FQEVSTJZSA-N	569.684	3.439	0	1	KGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(-n4cnc(Br)c4)nc3n2)cc1CO	138699095	HFWURBWYWBRJGG-AWEZNQCLSA-N	511.380	3.366	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](N)CC3)n1	165574251	SNNWMKAWBPSVPV-RXVVDRJESA-N	510.447	3.079	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(=O)Nc1ccn(C)n1	201556388	BMRBAPKPZQTNCQ-CIPTUXSLSA-N	696.938	3.052	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1	222117026	WJEKCJFNTWYCAO-QHCPKHFHSA-N	672.704	3.455	0	1	KGAF	
CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5C(=O)O[C@@H]6CO[C@]7(C)OC=C(CC[C@@H]54)[C@@H]67)C3)[C@H](O)[C@H]2OC)O[C@@H](C)[C@@H]1O	255209473	FMBUMRDTMFABLR-VQPLQEPGSA-N	664.789	3.123	0	1	KGAF	
CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2[C@H](O)C(CBr)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]231	299808911	CEZQNAPICLMYOS-PHAHJEKFSA-N	586.523	3.436	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC	299876252	FHWUELUBIOOWIW-ZTNOJJFYSA-N	557.688	3.029	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	299883324	RDFGCLBWNCAXJB-VIJSPRBVSA-N	568.715	3.091	0	1	KGAF	
CC1=CN=C(C)[C@H]1C(=O)O[C@@H](C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C23)C4	473249916	ZASDTKCLZDZXOD-RMNLFJMASA-N	538.685	3.289	0	1	KGAF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1	586939066	MYCNYOOSVYEWNA-LBPRGKRZSA-N	528.538	3.156	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cccnc4[nH]3)c2)cc1	586951898	CWZUANQPGDMGBD-ZHACJKMWSA-N	534.598	3.256	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cncc(C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205296	OYZDFGVFUJPQOD-BBXQPJIDSA-N	546.628	3.288	0	1	KGAF	
C[C@H](c1ccccc1C(F)(F)F)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289303	OFKGNJGJMMOVNO-RJCYRQCSSA-N	632.584	3.477	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CC=C(c4ccc(F)cc4)CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292897	IDNSWHBEFFUQCX-BSDUCENWSA-N	606.599	3.041	0	1	KGAF	
CCOC(=O)c1ccc(COc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2OC)cc1	587308117	QMBICDRBHQSHHD-KKYFWQMWSA-N	730.719	3.402	0	1	KGAF	
COc1cccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587309049	VGCYPPBNQPTOGH-RDZCSRKXSA-N	628.630	3.313	0	1	KGAF	
CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1	587314534	JRTMNOBIEUWUAD-ONHCPUGGSA-N	698.677	3.050	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC	587758225	IBTOXRUVGVRBMV-ZAMGYDSWSA-N	517.355	3.231	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	587841089	PIUQOGOCNNSYBC-XMHCIUCPSA-N	508.413	3.493	0	1	KGAF	
O=C1N[C@@H](C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN2CCOCC2)CO1	653873768	BFRZHSWXTMOYRY-OAQYLSRUSA-N	544.971	3.314	0	1	KGAF	
CCOC(=O)[C@@]1(c2cc(OC)c(OC)c(OC)c2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963133561	BNTPQRGTHONROR-OYLFLEFRSA-N	522.576	3.222	0	1	KGAF	
CCO[P@]1(=O)NC(C2=C(O)[C@H](C(C)(C)C)N(CCC3CC3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21	1772620654	UPCHXDDAUYUGGD-JJVXONKQSA-N	524.580	3.415	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(CN3CCc4ccccc4C3)cc21	1857585281	UPGSYAMWHLHRQV-URLMMPGGSA-N	562.736	3.464	0	1	KGAF	
COc1cc(-c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n(C)n2)ccc1F	1857605117	BYFWTKNRJGPIKL-MRXNPFEDSA-N	517.579	3.451	0	1	KGAF	
CCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc2)C3)cc(OCC)c1-c1ccc(F)cc1	1857765122	YQONVBRHWMUDIV-PEVRQBFHSA-N	722.763	3.358	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@H](OC[C@@H]2C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@@H]3C(C)C)[C@H](OC(C)=O)[C@H]1O	2356306270	JFNWNVUKAJIEAJ-YCAVNKRFSA-N	686.799	3.241	0	1	KGAF	
COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](C4=C[C@H](O)OC4=O)C[C@@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(=O)c4ccccc4)[C@@]1(C)[C@@H]23	2356395385	PBDAJSUSMKDVAS-GFUIZGCDSA-N	608.684	3.109	0	1	KGAF	
CCC(=O)O[C@@H]1[C@]2(O)[C@H](OC(=O)C(C)C)[C@@]3(C)C[C@@]24O[C@@]2(C)O[C@]15[C@@H]1CC(=O)O[C@H](c6ccoc6)[C@]1(C)[C@H](OC(C)=O)C[C@@]5(O2)[C@]4(C)[C@H]3CC(=O)OC	2356543486	OGNUDDXQTPMOQQ-ARMTVEBISA-N	744.787	3.436	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]34C)C2(C)C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356579946	LVKXCIPLRWSMDA-OOOASSMLSA-N	809.003	3.063	0	1	KGAF	
O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@@H](O)[C@](CO)(CC=Cc1ccccc1)O3	2356691366	HNNFSWQRCZRTCX-ONDZYYNLSA-N	518.518	3.122	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(=N)[nH]c1	2356727974	VGBJIOZHXRCIDJ-QNLPTKCRSA-N	588.613	3.348	0	1	KGAF	
Cc1ccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1	72134228	DHGIREQIUBICHK-MUUNZHRXSA-N	567.712	3.215	0	3	KGAF	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1	787200	JLKQKFBIMFBBCV-KAYWLYCHSA-N	561.082	3.405	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc(C(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C	3920597	RJTLSMDGEGLOSR-BZSNNMDCSA-N	563.520	3.038	0	1	KGAF	
C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1	13589355	UTZKLFQVMQRYFM-GOSISDBHSA-N	525.581	3.468	0	1	KGAF	
CNS(=O)(=O)OCCCCCCN1C(=O)N(CCCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1	14907443	MLADZSJIDPANMX-VKONIRKNSA-N	619.825	3.262	0	1	KGAF	
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	26257591	RFIOXRBNOOOVFK-DMKHAHDWSA-N	595.803	3.266	0	1	KGAF	
O=C(NC[C@@H]1CCc2n[nH]cc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1	27869506	XZSAVYJAPIZAPG-MVNQZMKCSA-N	555.745	3.080	0	1	KGAF	
CCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1	28232111	PRMCQSGWRSVXJB-QGLRYSDDSA-N	612.699	3.215	0	1	KGAF	
CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CNC3(CC3)CN2)CC1	28522812	QPLFLVZUYFLCGZ-FTJBHMTQSA-N	569.766	3.051	0	1	KGAF	
CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN2CCCC2)NC1=O	28823468	OFPZBHFQGCIGNM-IUAQSZDVSA-N	631.740	3.069	0	1	KGAF	
COc1cc(O)c2c(c1)/C=C/CC(=O)NCCCOCCCCOCCCNC(=O)CCC[C@H](C)OC2=O	40395587	JZJMTLSQQCQJNT-ISPXXFMDSA-N	534.650	3.359	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)Oc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	43683276	JESUGKJWOCLEPF-XMRWFNFWSA-N	527.470	3.086	0	1	KGAF	
CC(C)Oc1ccccc1N1CCN(CCn2ncc(N3CCN(C[C@H]4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1	53282833	BXGTUXRWKAXOJD-VWLOTQADSA-N	609.171	3.468	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](Sc2nc(S)c3c4c(sc3n2)CCCCC4)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	64564568	HHGJSFPFAGIWKJ-XXLATIFVSA-N	526.658	3.492	0	1	KGAF	
CCNC(=O)Cc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2cnc(OCCCOCc3ccccc3OC)nc2)C2CC2)c1	82155830	JKDIRCBEMAKZCS-GDLZYMKVSA-N	665.191	3.299	0	1	KGAF	
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	95546146	TYLVGQKNNUHXIP-QAVDDRTBSA-N	811.881	3.165	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C	95608244	OBRHZWCYAVPXND-YMPKKCNSSA-N	837.028	3.388	0	1	KGAF	
COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1	95699684	UASLWQYOELVMOC-GOHWNWGWSA-N	564.726	3.352	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95826610	GUUSTFSMUQQLLJ-FVJLSDCUSA-N	591.674	3.499	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)S(C)(=O)=O	95849938	CMHMYLCTORARHT-XCGNWRKASA-N	572.606	3.461	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccno4)cc3C(=O)N2C)O1	95893244	NHAXNTZRJLBPPG-FZOAFFARSA-N	534.569	3.023	0	1	KGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1	104332707	UHFAMWBXMIPQHS-CLJLJLNGSA-N	538.714	3.246	0	1	KGAF	
CCCCOCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2OCC)n1	104943738	ZWOVWHDZEPQDNK-FQEVSTJZSA-N	536.720	3.457	0	1	KGAF	
CCOC(=O)[C@H]1CCCN(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)C1	139046537	VIBVFKWNURIUQW-ICSRJNTNSA-N	521.618	3.197	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	164274740	FMOGSJLTOBCITD-IZEXYCQBSA-N	667.804	3.427	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@H](C)O)C(=O)N[C@@H](C(N)=O)c1ccccc1	169360071	LJQIDSWXFVNOMW-BDTBYBLGSA-N	894.124	3.359	0	1	KGAF	
CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C/CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1	169694728	YCYCBCSJYGZXLL-LLKZXOGESA-N	754.907	3.446	0	1	KGAF	
COC1CCN(c2cccc3c2CCN(C(=O)c2nc4c(s2)CN(C(=N)N)CC4)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)CC1	210794699	YYRCIMYWCJIDJB-SANMLTNESA-N	617.732	3.086	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2CCCCO2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	253642426	XIVUGOWDJWBGHM-YNFPCLJPSA-N	673.885	3.065	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC(C1)OCCCC=Cc1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1	254133705	YBOIHIZQJVYWPZ-YVBCLHIQSA-N	790.940	3.037	0	1	KGAF	
CONC(=O)[C@H](Cc1cnc(C(C)C)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc(C(C)C)[nH]1)NC(=O)OC(C)(C)C	299839095	PVFVRXQTPLRMPV-KCHLEUMXSA-N	691.834	3.429	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O)OCc1ccccc1	299882281	PKUUNAZCWQSBTQ-ZJSPYRCASA-N	529.678	3.289	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cccc(C(=O)O)c3[nH]2)NC(=O)OC(C)(C)C)cc1	586932776	RWNLENSGGAFWHK-KRWDZBQOSA-N	558.661	3.288	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C)cc(C)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128678	POYFENOQFUAKTD-QBCKSJLUSA-N	865.867	3.322	0	1	KGAF	
NS(=O)(=O)c1ccc2nc(CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1	587225661	UJRDOBKGCZOEMR-LOYHVIPDSA-N	654.749	3.092	0	1	KGAF	
CCc1cc(-c2noc(-c3cc(OC4CCCC4)cc(C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	653846524	KIINVPVKNBRXBK-FQEVSTJZSA-N	510.591	3.147	0	1	KGAF	
Cn1cccc1CN1CCc2sccc2[C@@]1(C)Cn1ncc(N2CCOCC2)c(Br)c1=O	962375126	RPORVLASCAYAIJ-HSZRJFAPSA-N	518.481	3.216	0	1	KGAF	
COc1cc2c(cc1OC)[C@]1(C[C@H](C)CC3=C1[C@@H]1C(=O)c4cccc(O)c4[C@H](O)[C@]1(O)[C@H](O)C3)N(C)[C@@H](C)C2	962639487	QDQZSSCOVDMHSU-BISMRGECSA-N	535.637	3.249	0	1	KGAF	
COc1ccc(CO[C@H]2CO[C@@H]3[C@@H](NC(=O)/C(=C/c4cccs4)NC(=O)c4ccccc4)CO[C@H]23)cc1	1772605505	JZSSAARJOMEFMM-UGDGDRFGSA-N	520.607	3.395	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCCc2ccccc2CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	1772655921	WATTYDYDUUTSGN-YRXNKSPZSA-N	520.718	3.260	0	1	KGAF	
CCOC(=O)CN1CCN(CC(=O)N2CCN(c3ccc(C(=O)c4cc5ccc(N(CC)CC)cc5o4)cc3)CC2)CC1	1857570196	PCGBXZJQYAWBRD-UHFFFAOYSA-N	589.737	3.339	0	1	KGAF	
Cc1cccc(Cl)c1C[C@H]1CN=C(NN(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O	1857637369	NCMOEUQYAGPBBV-FQEVSTJZSA-N	522.053	3.153	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)C2CCC2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	1857656369	FXRJNFVMSYRHKS-GCFGWCMVSA-N	888.194	3.231	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@@H]3[C@]4(C)CC[C@H](OS(=O)(=O)O)[C@]3(C)C(=O)O[C@H]3O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]3O)[C@H]2C1	2356469545	RMYFCGTYNZAFBT-KWDPJPOCSA-N	808.962	3.211	0	1	KGAF	
CNC[C@]1(C(=O)O)O[C@H](Oc2cc3c4c(c2)-c2cc(O)ccc2Cc2cccc(c2)C[C@@H](O3)[C@@H]2c3ccc(OC)c(OC)c3O[C@@H]42)[C@H](O)[C@H](O)[C@H]1O	2356495833	HBPCYXNLMBUAIF-SQWUEDRJSA-N	713.736	3.062	0	1	KGAF	
CO[C@H]1C[C@H](C)[C@@H]2[C@@H](C[C@@]3(C)[C@@H]4C[C@H](O)[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@]23C)O1	2356572283	VWRNZYJHXBUFDH-BNGRSLPWSA-N	564.760	3.228	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(O)c(c2)C=CNC1=O	2356642543	LWRYKADLUSDOLT-KUEVFPKLSA-N	647.817	3.076	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@@H]6COCC[C@@H]6[C@@H]5C)CO4)[C@@H](O)[C@@H]3O)c2c1O	2356728111	ZEYVAITXDCGYQB-BPDXXQPLSA-N	636.694	3.277	0	1	KGAF	
CCCCC[C@H]1CCC[C@@]1(O)[C@H]1O[C@H](Oc2cc(C(=O)O)cc3cc(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O	2356767676	FQGLFEBVICMQDN-AGDXTUIXSA-N	546.613	3.053	0	1	KGAF	
O=C(C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	13656896	UOMRLPGMIKRNBF-RBJSKKJNSA-N	506.599	3.425	0	3	KGAF	
O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccc(O)cc1	787096	QCRFKTRCGSBAKK-AHKZPQOWSA-N	569.102	3.449	0	1	KGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCCN1CCCC1=O	4153159	AJUXEPHYBBLMCA-ILBGXUMGSA-N	525.602	3.332	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CNC(=O)OCc2ccccc2)C1	4202177	LAYDBULGYXLDNU-IZZNHLLZSA-N	524.662	3.342	0	1	KGAF	
O=C(CCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O)N1CCCC1	26495270	QWTOGYQGEDWWIR-LJAQVGFWSA-N	606.749	3.003	0	1	KGAF	
O=C(O)C(Oc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCCC2)c2ccc(OC(C(=O)O)C(=O)O)cc2)cc1)C(=O)O	26735756	SPBBORVXOFHIHB-MHZLTWQESA-N	706.657	3.081	0	1	KGAF	
COc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1	27555005	VSKGJQQOHQMSIK-WQOITCGXSA-N	575.706	3.425	0	1	KGAF	
CCOC(=O)c1sc(Nc2nc(NC)c3ncn(Cc4ccc(S(C)(=O)=O)cc4)c3n2)nc1C	28347754	RFOSHOZHPJLOCF-UHFFFAOYSA-N	501.594	3.005	0	1	KGAF	
COc1ccc(CNc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(S(N)(=O)=O)cc2)CC3)cc1	38474386	ONZOOFXWCCWIQD-UHFFFAOYSA-N	503.584	3.005	0	1	KGAF	
NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc(C#Cc2ccc(C(F)(F)F)cc2)nc1	43206724	BIDKABNCGXRVPK-UHFFFAOYSA-N	509.531	3.132	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	43641119	JPFBIYKPFUSXBE-CBFNHHTISA-N	592.689	3.133	0	1	KGAF	
C[C@H](Nc1nc(NCCO)nc(Nc2cccc(N)c2)n1)c1ccc(Nc2nc(NCCO)nc(Nc3cccc(N)c3)n2)cc1	49694515	NQHSPQIPFAFGGZ-SFHVURJKSA-N	624.714	3.433	0	1	KGAF	
O=C(CN1C(=O)[C@@H](COC(=O)Nc2c(F)cc(F)cc2Br)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)O[C@@H]1O	49817647	ZNIBOVSUXPFXAG-GTNJKRJXSA-N	657.424	3.279	0	1	KGAF	
CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4[C@H]5CC[C@@H]4COC5)n3)cc2)cc1	64540781	WOQDAYPPCSYMGN-PLQXJYEYSA-N	574.686	3.327	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21)C(C)C	64653763	LAEIPUYJNBHTFF-ACNFANBVSA-N	579.742	3.120	0	1	KGAF	
Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCOCC4)cc23)n[nH]1	72179844	DQRVOAFQMMLWCP-UHFFFAOYSA-N	547.645	3.275	0	1	KGAF	
O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82085286	VGZKPMTYKTUPRA-QHCPKHFHSA-N	502.571	3.456	0	1	KGAF	
COc1ccc(CCNc2nc(N(C)CCN(C)C(=O)c3cnccn3)nc3cc(OC)c(OC)cc23)cc1	82118186	ABWJKAADAMSRGV-UHFFFAOYSA-N	531.617	3.309	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)CCOc4ccc(F)cc4)CC3)nc(NC[C@H](C)O)c2cc1OC	82118920	ZCCTYMKMYRRINP-SFHVURJKSA-N	527.597	3.087	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CN(S(=O)(=O)c2ccc(C)cc2)C1	95793716	GANKLZWHJAHKPK-HHHXNRCGSA-N	595.743	3.484	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809625	OELUKIBPVFGWPS-MWXNICTNSA-N	623.776	3.174	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1	95893156	WOMWNJCZYVCUPK-VTZPFEBOSA-N	509.603	3.377	0	1	KGAF	
CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104334117	ABWNARXHYAMVCP-MLKSZZLFSA-N	625.792	3.115	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1	104339997	UHEQGOXILYQPAQ-UIOOFZCWSA-N	566.699	3.107	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2	104374275	KENRSZFGQPEGOL-WDYNHAJCSA-N	607.752	3.328	0	1	KGAF	
COCCS(=O)(=O)[C@@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccc(C(=O)N(C)C)c(F)c3)cc2s1	145503005	BHDADFJGYKPELZ-QFIPXVFZSA-N	593.634	3.053	0	1	KGAF	
COC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1	150536705	YJMMQRORYCUFDF-BBACVFHCSA-N	870.961	3.039	0	1	KGAF	
CC(C)[C@@H]1OC(=O)/C=C\C=C/C=C\C=C/C=C\C=C/C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C	169292652	OLPMWTXTIALTJI-DTAQIAAWSA-N	708.930	3.080	0	1	KGAF	
CCCCCn1c(O)c(Cc2ccc(Nc3ccccc3C(=O)O)c(CCC(N)=O)c2)n(C(=O)NC(C)C)c(=O)c1=O	169729071	GXCUZIIWBNXNPN-UHFFFAOYSA-N	579.654	3.322	0	1	KGAF	
COC(=O)[C@@H]1CCCN1C(=O)c1cccc(Nc2c(N[C@H](c3ccc(C)o3)[C@H]3CCCS3)c(=O)c2=O)c1O	207381545	HDQNDRCZSVEGSG-DFQSSKMNSA-N	539.610	3.460	0	1	KGAF	
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[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)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C	255248909	NUWZVUKAGIYNSQ-MPXPCYJLSA-N	769.026	3.177	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	299886248	WWKWMNMPQDARMI-BSHWUUEJSA-N	506.640	3.035	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(CCO)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203685	HCCSMCLOQMPZPF-STZCLMFTSA-N	575.666	3.119	0	1	KGAF	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1	587229646	AJCFUEGZFSERHI-FCHUYYIVSA-N	566.684	3.198	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(F)c(Cl)c(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289811	PTEAXYYJTDQRFW-OLWZCUMPSA-N	609.386	3.083	0	1	KGAF	
C[C@H](N(C)Cc1ccccc1)[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295016	OVIBFBIQABSVOE-SCLKCWFYSA-N	669.727	3.312	0	1	KGAF	
COC(=O)N[C@H](c1ccccc1)C(C)(C)[C@]1(C(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587296889	YERMKNNITLGHCZ-NHIIFESVSA-N	693.746	3.414	0	1	KGAF	
C/C=C\COc1ccc(CC[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309636	YTVCJMHTJYBNSH-XLGOCOBKSA-N	634.678	3.242	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC	587581807	MZCCLJMIVRTHLS-DCFHFQCYSA-N	515.478	3.114	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)(C2C(=O)[C@H](O)C[C@@H](O)C2=O)N1	587710236	QSYICJYEDGZTDF-DGKMCLROSA-N	686.902	3.382	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(Cc1ccccc1)C(F)(F)F	961957077	YSUNSPPDRSTNSC-PNIUZAESSA-N	539.554	3.379	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	1642676226	XRWQBDJPMXRDOQ-JEICOMLQSA-N	534.690	3.254	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@H](c3ccccc3)N3C(=O)[C@@H]5[C@H]6CC[C@@H](O6)[C@@H]5C3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	1772641388	BVXCDYYFLVIYSI-JMMFGPMWSA-N	682.682	3.134	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@H]2OCCN[C@H]2c2ccc(Cl)cc2Cl)cc1F	1857641221	FWOFOQXHCXPWFC-DLBZAZTESA-N	523.370	3.412	0	1	KGAF	
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)c4cccc(CCCO)c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	1857774891	PRQQLMPDQFYBFK-FTCBEXCOSA-N	865.970	3.185	0	1	KGAF	
COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNS(=O)(=O)c2ccc(Cl)cc2)CC1	2356298148	XGEJKSXJRUIWPM-XJUOHMSHSA-N	519.111	3.160	0	1	KGAF	
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O=C(NC1[C@H]2CC3C[C@@H]1CC(C(=O)O)(C3)C2)[C@@H](C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	36286321	KRSITBCUJXKYET-ZEYAMNDCSA-N	506.569	3.397	0	1	KGAF	
CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)[C@H](C)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)O4)c(=O)nc3o2)cc1	72123773	VTHBIIXOLFHHKI-PQELNSKFSA-N	665.788	3.060	0	1	KGAF	
CC(=O)Nc1sc2c(c1Cc1nnc(SCc3nnc(S)n3N)n1NC(=O)c1ccccc1)CCCC2	72173358	HIDCUOMINCUVMR-UHFFFAOYSA-N	555.715	3.038	0	1	KGAF	
Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)NCCCN2CCN(C)CC2)co1	82071594	RHTHPVFHZNUEEH-AREMUKBSSA-N	535.714	3.436	0	1	KGAF	
Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2cnc3ccccc3c2)CCC(N)=O)C(C)C)no1	95554075	INCDZLYBMGHITK-MWCLYWALSA-N	686.741	3.202	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95818702	LBZTWAMCOJEJTQ-YHGPEZAFSA-N	597.713	3.009	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95834423	ZMMDKPDQHKDHMZ-HNMNOHOESA-N	649.763	3.105	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95848889	BFDOTTDVHCNZQH-VVBPWWLESA-N	530.626	3.205	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1	95901507	FJJBSMMGLKBUIQ-YSDDDFLKSA-N	503.555	3.043	0	1	KGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2)C1CCOCC1	95901823	AJGJMULVCJFZBU-AJWNWGNMSA-N	506.599	3.021	0	1	KGAF	
Cn1c(N2CCN[C@@H](c3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3)C2)nc(-c2ccncc2F)cc1=O	113089849	CWUQQZJNOWLZJZ-RUZDIDTESA-N	519.602	3.203	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	150344518	AWLKNBWKVMBAKT-FDXPNMITSA-N	943.115	3.085	0	1	KGAF	in-vivo
O=[P@@]1(O)OC[C@H]2O[C@@H](n3c(Sc4ccc(Cl)cc4)nc4c(N5CCCCC5)ncnc43)[C@H](O)[C@@H]2O1	169320642	UPOVYRCKRATGGF-WVSUBDOOSA-N	539.938	3.395	0	1	KGAF	
CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	169373453	YCZAEBFSTKVRIP-ANTKLHAXSA-N	580.803	3.153	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C(=O)CCC(=O)O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O	169714412	HLIHPODCOYBKPV-IMULOUNVSA-N	788.902	3.218	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccc(C#N)cc3C2=O)CN1	207611188	GGSBCIHJHQMJEB-KBMIEXCESA-N	585.659	3.160	0	1	KGAF	
CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C	299818245	PGDGNBSJKAXWJD-BNAYGLTLSA-N	683.806	3.136	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC	299882369	PPJQAKUMXCQZAU-FTBPSBKWSA-N	512.647	3.142	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(C)O[C@@H](n2ccc3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	473153357	AWPAEWPKGWAAJX-KRVPINRPSA-N	586.538	3.446	0	1	KGAF	
CN(C)/C=C/[C@@]1(c2ccc(C(C)(C)C)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293817	IXTSTZRZWZLECI-MVXNNWKXSA-N	647.721	3.164	0	1	KGAF	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1	587952694	AXJIJQHRSJYAJS-GOTSBHOMSA-N	526.509	3.364	0	1	KGAF	
COc1cc2c(cc1OC)[C@]1(C[C@H](C)CC3=C1[C@@H]1C(=O)c4cccc(O)c4[C@H](O)[C@]1(O)[C@@H](O)C3)N(C)[C@@H](C)C2	962639495	QDQZSSCOVDMHSU-BPZCJOSMSA-N	535.637	3.249	0	1	KGAF	
COc1cc2c(cc1OC)[C@H](c1c(N3CCOCC3)nc3ccccn3c1=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963796820	VTDNEPMINKEFCV-GDLZYMKVSA-N	593.640	3.387	0	1	KGAF	
O=c1c2cc(OCCOCCOCCNCc3c(-c4ccoc4)no[n+]3[O-])ccc2nc2n1CCc1c-2[nH]c2ccccc12	1857554832	FDNMBPPBKSWXCY-UHFFFAOYSA-N	598.616	3.184	0	1	KGAF	
CCCNC=C1C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21	1857624364	FKNGEWOMRQEBKU-RFFIIKBHSA-N	656.802	3.086	0	1	KGAF	
COc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2ccccc2OCc2ccccc2)CC1	1857627663	REVGCETZXJKBCB-UHFFFAOYSA-N	500.599	3.126	0	1	KGAF	
CC(C)[C@@H]1OC(=O)C(C)(C)C=Cc2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O	1857629761	YVBYTKCYPFMUBG-ICSRYVJKSA-N	549.672	3.033	0	1	KGAF	
CC[C@H](C)CCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1	2356387587	ZVCHVUGBSCBZKK-XJPXERHGSA-N	730.900	3.083	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3CC[C@]4(C(=O)O)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H]2O)O[C@@H](CO)[C@H]1O	2356561120	QEJKOXWSWHIIHL-DNBATKLRSA-N	752.939	3.312	0	1	KGAF	
CON1OC=CC=C(N)C=CC[C@H]2CC(=O)O[C@H](C)C=C[C@H](O)C(C)=CCc3cccc(c3C(=O)O2)O1	2356681960	BURBYQXPXNPFEE-OIBXWCBGSA-N	512.559	3.358	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@]1(C(=O)O)C=C1C[C@H](CO)C=C[C@]12[C@]12CCCC[C@@H]1CCc1cccc(O)c12	2356779674	WGNHGRYECMAENI-SRIVTLAASA-N	919.981	3.152	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	66123075	OSRSQIVQCQDSHH-ASHZAFPQSA-N	605.710	3.167	0	3	KGAF	
CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	789519	GRISERGMSZFRIY-BJKOFHAPSA-N	569.772	3.430	0	1	KGAF	
Cc1cc2[nH]c(=O)[nH]c2c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12	3930804	OIDYREYLQUGGIX-SUIWOIIRSA-N	658.752	3.429	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4360727	DKFRARLANWCLQD-URLMMPGGSA-N	701.887	3.073	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)OCc1ccccc1	6003436	DFSIACYJONKASS-UPVQGACJSA-N	511.619	3.123	0	1	KGAF	
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	26174607	ZFZOHFAASQHWER-CHQNGUEUSA-N	697.789	3.337	0	1	KGAF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COn1nnc2ccccc21	26395195	UMQYWBVZPADNTB-IZZNHLLZSA-N	543.624	3.498	0	1	KGAF	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1	27768748	MJHYBJOMJPGNMM-VIESYXDISA-N	539.581	3.131	0	1	KGAF	
CC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O	29559223	PNPVAJCOFSBWBY-XCAPMEMOSA-N	545.423	3.301	0	1	KGAF	
CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cnccc2C)cc1	44417977	DCDFVKDUIGKXRF-UMXIMWEHSA-N	556.685	3.122	0	1	KGAF	
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCC(N(C)C)CC4)cc(=O)oc3c2C)OC1(C)C	49695169	CGVKXQZIAVPPLI-XMABBMNZSA-N	583.682	3.384	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C3)O[C@@H]2C)C[C@H](O)[C@@H]1O	82136654	CERUVRSAHAFOLZ-OHASGAGQSA-N	634.807	3.366	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1)C(=O)c1ccccc1	82209473	XKBCVGUBPGOTJX-PFBJBMPXSA-N	521.658	3.175	0	1	KGAF	
CN(C)[C@@H](CC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)(C)C)N(C)C)C(N)=O	84652081	QTPFATPJLHKRIY-ZZTWKDBPSA-N	750.042	3.431	0	1	KGAF	
N=C(N)NCCCNC(=O)C(CNC(=N)N)(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1	95574823	AMANZMFRJCPCNV-UHFFFAOYSA-N	509.658	3.237	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809662	CQTMRYBSHCQYHQ-IQLGONJTSA-N	675.812	3.408	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95836846	ROXPMFGZZQEKHB-BSRJHKFKSA-N	567.108	3.411	0	1	KGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)C1CCOCC1	95901819	AJGJMULVCJFZBU-BQGAEBSMSA-N	506.599	3.021	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(Br)ccc2F)CC1	104213919	BYUAFDSCQZPNLQ-ZCYQVOJMSA-N	546.485	3.500	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2	104340080	YETWDBVSGNLLAO-WDYNHAJCSA-N	600.716	3.159	0	1	KGAF	
CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104360987	APXZIOOHIBLADZ-XNMGPUDCSA-N	614.143	3.283	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621256	AADNAKCSXYCLGA-NSOVKSMOSA-N	591.661	3.441	0	1	KGAF	
Cn1c(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc2ccccc21	118804672	LTSCRPSSSDSHSQ-UHFFFAOYSA-N	535.616	3.329	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@](C)(O)[C@]13OC(C)(C)[C@H](C[C@H]2OC(=O)/C=C/c1ccccc1)[C@H]3OC(C)=O	136667846	CQQZBDQIENVBPF-NUEVWNLHSA-N	558.624	3.137	0	1	KGAF	
COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1	145083890	LAUHLGUSVSJYCI-GOSISDBHSA-N	573.507	3.330	0	1	KGAF	
N=C(N)NCCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O	150572826	LGJAFDOWLBEYOQ-NDOCVWRHSA-N	926.136	3.339	0	1	KGAF	
Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)N(CCCS(N)(=O)=O)Cc2ccc(Cl)cc2)c1	205421709	WWOVUBYKVJIHPM-RUZDIDTESA-N	506.068	3.198	0	1	KGAF	
COc1ccc2cc1/C=C\NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1[C@@H](CCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C)O2	238765246	JNBWNLPBFQTODE-UNJVGTDZSA-N	627.827	3.182	0	1	KGAF	
COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)cc1	261174457	UNZBDMLWNHYNBU-RUZDIDTESA-N	698.767	3.419	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1CC=CC[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O	299813255	CFKXLZMHZOCZAV-ROHNOIKCSA-N	558.716	3.485	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)CNC)CC1	299823669	SIKCGJIZDJHPPU-UHFFFAOYSA-N	576.061	3.189	0	1	KGAF	
C[C@@H]1C[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cccc(Br)c21	587285956	KIYIQIXKYURPQZ-SISZRUARSA-N	641.467	3.061	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2nccc4ccccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587303055	RQNVWLNDZQJUBH-KGEZZIEJSA-N	649.652	3.388	0	1	KGAF	
CCOC(=O)c1sc(SC)c2c1CCC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318992	UYMVZQPBHFLLBA-ZVIFXWHYSA-N	686.757	3.088	0	1	KGAF	
CCc1cc(-c2noc(-c3cnc(C)c(OC4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	653846583	QNEHJWYUEXRQJS-NRFANRHFSA-N	510.591	3.147	0	1	KGAF	
CN(C)[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C[C@@H]1O	1772603280	CLTLNMMHNXYYBP-PMACEKPBSA-N	504.925	3.070	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)[C@@H](C)CC)[C@@]34O[C@]2(O)[C@@](C)([C@@H](CC(=O)OC)C1(C)C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1C1=C[C@H](O)OC1=O	1772635182	VLQOELLWPODHPB-ITJGATDYSA-N	702.794	3.285	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)OC[C@@H](C)O)c(F)c3)c2C1=O	1772647473	MQJFAZWGXMAKSW-NXHRZFHOSA-N	543.596	3.213	0	1	KGAF	
COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCN(S(=O)(=O)C(C)C)CC4)nc3n2)cc1Cl	1857610441	HWZLMNRLWSWDRR-UHFFFAOYSA-N	551.113	3.249	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@]2(C(=O)OC)c2cc3c(cc2OC)N(C=O)[C@H]2[C@@]34CCN3CC=C[C@](CC)([C@@H]34)[C@@H](OC(C)=O)[C@@]2(O)C(=O)OC)C1	2356307135	YXKBNSAJKBWNLZ-KOZHRQCDSA-N	810.945	3.127	0	1	KGAF	
C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NCCN3CCOCC3)c3nc(-c4ccccc4)sc3C[C@@H]12	2356312386	WAGXCPWRKCBAIU-UHFLUVHDSA-N	513.704	3.064	0	1	KGAF	
CCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)[C@H](OC(C)=O)[C@]2(O)C[C@](C)(OC(C)=O)[C@@H]3OC(=O)CC[C@@]1(O)[C@@H](OC(=O)c1ccccc1)[C@H]32	2356320929	ZHFSHSINQXHDKT-WZDWYLICSA-N	788.840	3.071	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(C(=O)O)[C@H](O)C[C@@]34C)[C@@]2(C)CO)[C@@H](O)[C@H](O)[C@H]1O	2356405537	WHNZFHPZVSSPNC-DAVOWBNKSA-N	678.860	3.182	0	1	KGAF	
CCCC(=O)O[C@H]1[C@H]2C[C@@H](O)[C@@H]3C[C@H](C)[C@@H](CC=CC=C[C@@H](C)C[C@@H]4C[C@@H](O)C[C@H](C[C@@H](OC(=O)CCC)[C@@]1(O)C(=O)O2)O4)O3	2356585614	VTRLEAAMYYAHOD-WZUHYFQLSA-N	636.779	3.452	0	1	KGAF	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1[C@@H](NC(=O)Nc2cccc(SC)c2)CCN1C(=O)CSC	2356614954	PBMBJCZASNEHAJ-SONWIMMPSA-N	583.736	3.244	0	1	KGAF	
CCCC(=O)O[C@]1(C)CC[C@H](OC(C)=O)[C@](C)(O)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)[C@H](O)C[C@@](C)(OC(C)=O)[C@@H]21	2356651695	YCZBRNLJJMJIRM-SSWZMCJHSA-N	526.667	3.313	0	1	KGAF	
CO[C@@H]1CC[C@@H](O)c2c1oc1c(O)c3c4c(c1c2=O)OCO[C@H]4Cc1cc2c(Cl)c(C)n(N)c(=O)c2c(O)c1-3	2356694773	HISPDJCBAKRTDP-UPJWGTAASA-N	554.939	3.340	0	1	KGAF	
O=C(NC[C@@H]1OC[C@H](N(Cc2ccc(C(=O)O)cc2)Cc2ccc(C(=O)O)cc2)[C@H]1O)Nc1ccccc1	2356698949	XBPOKDYOYOPUKN-CCDWMCETSA-N	519.554	3.035	0	1	KGAF	
Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](CO)C(=O)O)C(=O)N32)cc1	2356747605	HJYKWKRFGKMJFH-KTIWRFAQSA-N	538.560	3.135	0	1	KGAF	
CC(C)[C@H](O)C(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]5O)CC[C@@]4(C)C3=CC[C@]12C	2356843783	NPGMKRXZXCEEDA-QUDHQEKWSA-N	738.915	3.015	0	1	KGAF	
NC(=O)[C@@H]1C[C@@]2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)[C@@H]1CCC(=O)N1	17307253	YDACFVYEZALAMI-QUSZHGRCSA-N	579.657	3.075	0	3	KGAF	
C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1	61923274	KMOONWZPPCYZCL-IBGZPJMESA-N	523.590	3.288	0	3	KGAF	
CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCCC1=O	73311050	ARYZWRZHTPHLDM-HHHXNRCGSA-N	572.706	3.276	0	3	KGAF	
CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	777710	DHXKREUJERZSRN-LVXARBLLSA-N	535.689	3.413	0	1	KGAF	
CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc(O)c(OC)c1	1660586	FWCLBJMXRRMPGA-RPBOFIJWSA-N	505.527	3.434	0	1	KGAF	
CCCCC[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	13783799	ZVYMCLIDNNTNCL-MDWYKFGDSA-N	534.606	3.090	0	1	KGAF	
COc1ccc(-n2nc(-c3nnn[nH]3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1	14969430	RCLCUBQVOBFWDF-XMMPIXPASA-N	562.634	3.498	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(CCC(=O)OC(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O	26729638	QHESSMRARDPMJF-UOXHILTBSA-N	520.475	3.307	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN1CCOCC1)Cc1ccccc1	27524084	NAROOOYGONPMEY-URWDCWSASA-N	713.986	3.433	0	1	KGAF	
CC(C)C[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(N)=O)C(C)C	28461846	VOSUPDOPDSAAPZ-NPVSZXFSSA-N	582.742	3.068	0	1	KGAF	
CO[C@]1(C)CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C	29337420	GJJQYFDKLNVNHI-WBSNXIAYSA-N	507.631	3.450	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC1=O	49803897	KEJFOYFBKCMCOQ-SURISGSSSA-N	567.731	3.049	0	1	KGAF	
Cc1nn(C)c2ncc(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc12	49871991	JZVBSCXBZJRRCG-WECVALJESA-N	681.882	3.062	0	1	KGAF	
CSCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82220189	UNNHIOMORKZYHO-DHIUTWEWSA-N	505.681	3.349	0	1	KGAF	
CCNC(=O)[C@H](Cc1ccc(O)c(C(C)(C)C)c1)[C@@H](N)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC	95593309	BEDFWUSLYOVSRT-VVDBAWRFSA-N	570.750	3.334	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95701287	CZHSEBKISOBDGL-XHNVNVPESA-N	552.690	3.482	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1	95701533	DQXOTYCHMPVTOU-OWOAZTCBSA-N	569.680	3.307	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95849293	SAZGMMZFLXOKSB-SEXOINJZSA-N	546.624	3.384	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)Cc1ccncc1	95853037	GAZXHMFIMHCKKU-TUEWKVEFSA-N	576.760	3.381	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccccn4)O[C@@H](CO)[C@@H]2O3)cc1	95901904	FWDZHOQSJMEDFJ-NTYBTQPHSA-N	518.570	3.435	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3[C@@H]4CC[C@@H]3COC4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	101286084	BQTUXBMTUNHMOS-NHCUHLMSSA-N	534.621	3.406	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)CCc4ccc(F)cc4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105116178	WOYHHLVMIUDFCD-JOCHJYFZSA-N	550.635	3.148	0	1	KGAF	
CC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](OCCN(C)C)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12	143897718	IPYRUTDBQAJTDP-WDDWZANVSA-N	561.029	3.449	0	1	KGAF	
CCNC(=O)Nc1nc2cc(-c3cnc([C@H](O)CN4CCOCC4)nc3)cc(-c3ccccn3)c2s1	144699882	UKMKVCUXCNKRPN-OAQYLSRUSA-N	505.604	3.322	0	1	KGAF	
O=C(O)c1ccc(NC(=O)[C@@H]2c3cnccc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1	145834434	YVRBPDXSXXGIRZ-YSEPLRHASA-N	529.944	3.187	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccnc(C(F)(F)F)c2)C1	150190565	DTQIINKFPZNNKS-WSMPKYOYSA-N	508.585	3.232	0	1	KGAF	
O=C(N[C@H]1[C@@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)[C@@H]2CC[C@@H]1C2)c1ccc(O)cc1	169684986	GQCWIZZVARXZGR-KAGKEOSTSA-N	547.516	3.192	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](CCN2C(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C)CC)Oc2ccc(cc2)/C=C\NC1=O	238741729	VNEXXKFUERBRNG-ZSPXAWOVSA-N	631.818	3.370	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)C=CC[C@@H]([C@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1	253632507	FYGQEHBLVRFZSS-ZMTLDXPRSA-N	608.732	3.298	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O	255205370	DCSKGAPPSRBNAT-YTTWXMBMSA-N	620.824	3.073	0	1	KGAF	
CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@H](C)CC(=O)O	299834588	JZGZPCJLZNDPKD-OPKZSSASSA-N	616.833	3.267	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c1	299875008	CHYUFMXCNGPGQU-BIGMCNFVSA-N	510.631	3.356	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	299880001	LPJSVEKCYWVVRT-XDWXJERXSA-N	531.694	3.393	0	1	KGAF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@@H](C)CC	299888186	ZZHHAOSCDALGFU-LZYPDUGYSA-N	506.647	3.432	0	1	KGAF	
CNS(=O)(=O)N1CCC(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)CC1	586954150	BODYISPCDMPQPQ-UHFFFAOYSA-N	517.555	3.026	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4cccnc4N(C)C)nc3c2)c(=O)n(-c2ccccc2)n1C	587195859	LLSNRXMHTSFIBS-UHFFFAOYSA-N	503.588	3.290	0	1	KGAF	
Cc1ccc([C@@]2(COc3ccc(C=O)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587306381	FJFBMQJRGZWKEC-VVUPHFFYSA-N	684.694	3.300	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@H]([C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O[C@H](O)[C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O)CC2=O	587493640	USUSEYSSJMUZCZ-RIGKZNJZSA-N	632.703	3.344	0	1	KGAF	
CCc1cc(-c2noc(-c3cc(C(CC)CC)cc(OC)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	653846182	AIXCEJHOVYYGTB-NRFANRHFSA-N	512.607	3.430	0	1	KGAF	
COc1c(Br)ccc([C@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1F	962045774	QQISEPUSYOGLNS-LSQMVHIFSA-N	584.442	3.378	0	1	KGAF	
COc1cc2c(cc1OC)[C@]1(C[C@H](C)CC3=C1[C@@H]1C(=O)c4cccc(O)c4[C@H](O)[C@]1(O)[C@H](O)C3)N(C)[C@H](C)C2	962639511	QDQZSSCOVDMHSU-LPCBVETBSA-N	535.637	3.249	0	1	KGAF	
Cc1ccc(S(=O)(=O)NNC2=C[C@]3(CCC2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc23)cc1	962719293	SXFOZVFTAZIWSJ-UNMCSNQZSA-N	513.513	3.498	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]1(CC(=O)c1ccc2c(c1)NC(=O)CO2)C(F)(F)F	963728699	HWDAGZZKJMKWMC-PLIGCNLOSA-N	597.546	3.162	0	1	KGAF	
CN(C(=O)/C=C/c1ccsc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	1772601789	YKHXIOLVCGUEDM-HVUWTQPRSA-N	508.640	3.049	0	1	KGAF	
C1CCCC(N2CN3c4nonc4N4CC(N5CCCCCCC5)CN5c6nonc6N(C2)C3C45)CCC1	1857552988	FRWRIBFBQNHMFV-UHFFFAOYSA-N	524.674	3.050	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N(C)CCN(C)C)cc4OC)nc32)c1	1857649525	XHNCXRZZTZLAQB-UHFFFAOYSA-N	572.670	3.398	0	1	KGAF	
COc1ncc(-c2cc(OCCN3CCOCC3)c3nc(=N)[nH]c(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857750123	PQWNEGGMCKZRSX-UHFFFAOYSA-N	586.621	3.211	0	1	KGAF	
CCOC[C@@]1(O)C[C@@H](CC(=O)O)O[C@@H](C=CC(C)=CC[C@@H]2O[C@H](C)[C@H](NC(=O)C=C[C@H](C)OC(C)=O)C[C@H]2C)C1	2356592868	NKLPZQAWQLQCMZ-LYTXADOHSA-N	565.704	3.475	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)O[C@H](CO)[C@H](O)[C@H]1O	2356621010	LLRVTRDXVLZGTJ-DGANKOBOSA-N	795.020	3.135	0	1	KGAF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C[C@@H](O)[C@@]5(C)[C@H]4CC[C@]32C)C1	2356648223	SOEBXBQCTCBBNC-INOVANGCSA-N	604.781	3.009	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@H]([C@H](C)CC)N(C)C)[C@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356669920	SHBIMKKIABDMOU-ULIMWIOASA-N	627.827	3.182	0	1	KGAF	
CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@]4(C)C5=C(CC[C@H]4C3(C)C)[C@]3(C(=O)O)CC[C@H]([C@H](C)CC[C@](C)(O)C(C)(C)C)[C@@]3(C)CC5)O[C@H](CO)[C@H](O)[C@H]2O)O[C@@H](CO)[C@H](O)[C@@H]1O	2356696870	XJDGQBYYBQOMDU-HTIHEJPQSA-N	868.115	3.167	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)Cc2cn(c3ccccc23)[C@@]23C[C@@H](NC1=O)C(=O)N1[C@@H](Cc4ccccc4)C(=O)N(c4ccccc42)[C@H]13	2356783694	LYSCUZOEWWYEAH-DRZUFRGESA-N	849.005	3.046	0	1	KGAF	
CC=C(CNCC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)CC2=CCNC(N)=C2C2=CCC4=C2[C@H](CC2=CN[C@H](N)C=C2C4)[C@@]1(C)O3	2356812292	BTAYNUVYGZIEHA-FCAJOFSLSA-N	707.828	3.143	0	1	KGAF	
CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21	787594	HIKBDHJIUPGNOQ-VWNXMTODSA-N	512.651	3.338	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@]1(C2CCCCC2)Cc2ccccc2N1)C(=O)N[C@H](CC(F)F)C(=O)C(=O)O	13586361	YMOROWYLKHYOQE-BVFVYWQFSA-N	507.578	3.298	0	1	KGAF	
CNCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1	13587806	NGEJNNUETPNCPF-XMMPIXPASA-N	515.102	3.458	0	1	KGAF	
CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CC	13765589	GKCGBBQXEYNYKZ-SDUSCBPUSA-N	518.632	3.327	0	1	KGAF	
CCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O	14944191	MGLBGUZLARZAOR-AUSIDOKSSA-N	549.532	3.425	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1	26398089	OLJMSXRNFOUYJF-XDHUDOTRSA-N	561.572	3.141	0	1	KGAF	
CN1CCN(CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5sccc5Cl)cn4C)cn3C)cn2C)CC1	27309174	ZHPIUVNWFCMHKG-UHFFFAOYSA-N	654.197	3.151	0	1	KGAF	
Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CC(=O)N(C)C)OCO3)c1Cl	29414216	NFZNRQSKVNGHOU-UHFFFAOYSA-N	526.980	3.110	0	1	KGAF	
O=C(O)CC1CCN(C(=O)OC2([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1	38218443	JVHXATHOUXUFRN-LEWJYISDSA-N	527.039	3.364	0	1	KGAF	
O=C(Nc1ccc(O)c(C2CC2)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1	43172262	QKQMVRBOCXFUQB-HSZRJFAPSA-N	526.641	3.336	0	1	KGAF	
Cc1cc(O)c2c(c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1C)O3)O[C@](C)([C@@H]1OC(=O)C[C@H]1O)CC2=O	49745074	PWCVOPRZVQEZQR-QICUOKTJSA-N	566.559	3.149	0	1	KGAF	biogenic,in-vitro
O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1cccc(CN2CCNCC2)c1	71295023	QTHQHVFTKBCVCU-MXBOTTGLSA-N	549.631	3.191	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1F	95603062	VXTHGKJYEDSEDF-RRNWOQQDSA-N	544.576	3.467	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H]1C	95692475	ZQFWKBSGTDYKBN-RHGYRFJNSA-N	530.597	3.449	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95754869	DHJSQFVITGVFNQ-ASHZAFPQSA-N	601.125	3.457	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95834583	YJZQJXHMOOPQPU-MIAKESKMSA-N	604.129	3.175	0	1	KGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)C1CCOCC1	95901822	AJGJMULVCJFZBU-XABOBXATSA-N	506.599	3.021	0	1	KGAF	
CCOC(=O)C(=CNc1ccc2c(c1)C(Nc1cccc(Br)c1)=NS2(=O)=O)C(=O)OCC	103094625	ASUXUTIGTXXUDU-UHFFFAOYSA-N	522.377	3.432	0	1	KGAF	
COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104450860	IDFPHXYLNQWCGJ-WJOKGBTCSA-N	636.790	3.070	0	1	KGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	104502817	VNXRVSSLADSTRE-COMWGTSQSA-N	553.700	3.445	0	1	KGAF	
CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1	150531153	YCYCBCSJYGZXLL-LUTRIBIWSA-N	754.907	3.446	0	1	KGAF	
C=CC(=O)Nc1cccc(N2C(=O)[C@@H]3CCCN3C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1	169326907	FKLLOBGCMPASPJ-VWLOTQADSA-N	582.665	3.388	0	1	KGAF	
CC(C)(c1ncc(-c2ccccn2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@H]3C=CC=C[C@H]32)[C@H](C(=O)NCC(F)(F)F)C1	169370834	ZMDPMEASHHHORY-PRNOUPLYSA-N	752.835	3.233	0	1	KGAF	
Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCC[C@@H]3NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1	169697133	ULEVRJKNZJLMMK-INIZCTEOSA-N	538.889	3.488	0	1	KGAF	
Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)O[C@@H]2/C=C1/NC(=O)[C@@H](C[C@@]2(O)c3ccccc3N3C(=O)C4(CC4)N[C@@H]32)n2c1nc1ccccc1c2=O	238786658	HPHYQZNMDQIWSH-SWCWVOOUSA-N	705.724	3.176	0	1	KGAF	
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	252603269	FPRYYLFGRJZXPA-YZCRDACZSA-N	616.670	3.308	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C	253681784	CSWRAOHDICNMPU-KTIWRFAQSA-N	555.741	3.365	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	299848318	LWBFDADHSVYUPS-PVODXDTFSA-N	738.956	3.242	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC	299881930	OWLHOINAXDWZEW-IDCRYQTOSA-N	512.647	3.460	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccc(F)c(F)c2)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291606	RUYBMKBFAVNLHC-AVZIZDPMSA-N	648.611	3.312	0	1	KGAF	
CC(C)CCOc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587306096	DRRDHFPMIFDMRU-WVTCYKEDSA-N	622.667	3.236	0	1	KGAF	
CO[C@@H](c1ccccc1)[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307450	JOQLCPLLHIXEIW-XQNBGCCSSA-N	642.657	3.179	0	1	KGAF	
CC(C)[C@@H]1CCc2ccccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587311988	IOHJOGVQVHOHNO-RCSGPZANSA-N	604.652	3.010	0	1	KGAF	
CC(C)(C)c1ccc2c(c1)[C@@]1(CCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312371	NUPFRWSHZXWDCQ-YRLAVLCWSA-N	618.679	3.425	0	1	KGAF	
COc1ccc(C2=C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3ccccc3O2)cc1OC	587323052	YMCZAQAFBOVINK-VVUPHFFYSA-N	698.677	3.242	0	1	KGAF	
COc1cc2c3c(c1)O[C@]1(c4c(OC(C)=O)cccc4C(=O)c4cc(C(=O)O)cc(OC(C)=O)c41)[C@@H](C2)C3=O	587441148	DXDIYTSPGPVDPA-SLQAJWMNSA-N	528.469	3.480	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@]23F)N1	587713368	CQEWCMLETYRSPA-OGXFZODCSA-N	608.520	3.383	0	1	KGAF	
CCCC/C=C/C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O	653707754	NTXIPAYWSSLZRG-FGXQULRUSA-N	805.011	3.221	0	1	KGAF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@]2(N1)c1ccccc1OS(=O)(=O)[C@@H]2C(=O)Nc1ccc(Cl)cc1	962906469	YGLAFRQPYIZFQY-XZDHIHRUSA-N	516.934	3.051	0	1	KGAF	
COC(=O)CCC[C@]1(c2ccccc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963688699	UQPPPFXEGLQWTK-BRWNIOCJSA-N	516.594	3.306	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]1(CN1CCC(C(F)(F)F)CC1)c1c[nH]c(C=O)c1	963702535	KBOYVYDMNSKZLV-FEVNIDIWSA-N	598.622	3.459	0	1	KGAF	
C[C@@H](c1ccc(Cl)cc1)n1nnc2c1NC(=O)C[C@]21C(=O)N(CCN(C)CCS(C)(=O)=O)c2ccc(Cl)cc21	1857559266	OQTZWXCZKYYPIA-YHAMSUFESA-N	591.521	3.146	0	1	KGAF	
FC1(F)CC[C@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=N[C@@H]3CCN(c4ccccn4)C3)[nH]2)C1	1857653895	TYLCUGJKUXBFOZ-LSDHHAIUSA-N	506.483	3.482	0	1	KGAF	
COC(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)CCCC1	1911584429	RTQWXKCFXHCIFO-VEIVPZTASA-N	609.720	3.233	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2CCCCCC[C@@](O)(CC(=O)O)CN[C@@]3(C)CCN[C@@H](Cc4cccc(c4)C2)C3)CC[C@H]1O	2356291496	WBQPKRFDEDBGJU-DZAMTECZSA-N	573.819	3.301	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC1=O	2356327908	LFSLYDFQJRLEHP-WUXKFAKNSA-N	672.871	3.481	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H](CC(=O)O)Cc1cc[nH]c(=N)c1	2356402904	USASJUBRPZWOCV-OBIAOSMMSA-N	683.799	3.435	0	1	KGAF	
COc1cc(C=CC(=O)O[C@@H]2[C@H](O)[C@@H]3C[C@@H](OC(=O)C=Cc4cc(OC)c(OC)c(OC)c4)C[C@H]2N3C)cc(OC)c1OC	2356551478	GYERRJFXENPCTB-RAKQPTNXSA-N	613.660	3.126	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1	2356588349	QYMMTIVLYXHSHK-NTMURZLJSA-N	594.547	3.478	0	1	KGAF	
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C[C@@H](O)[C@@]5(C)[C@H]4CC[C@]32C)C1	2356648225	SOEBXBQCTCBBNC-MHUJOOLHSA-N	604.781	3.009	0	1	KGAF	
C[C@H]([C@H](O)[C@H](O)[C@H](O)CO[C@@H]1[C@H](N)[C@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C	2356689694	UDTMFFONQIWLJO-KSSRBCFESA-N	679.980	3.368	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356711255	QIIAHRYZRXDYGH-MKWXHMCSSA-N	631.818	3.370	0	1	KGAF	
COC(=O)[C@@H](CCSC)NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356761275	UDLDUKCHVHXFRA-LADGPHEKSA-N	615.749	3.466	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@H](C)COC(=O)c4cccnc4[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]1OC(=O)c1ccccc1)[C@](C)(O)[C@@]2(O)[C@@H]3OC(=O)c1ccccc1	2356782027	CNEGYLDTSPSHMG-BGEUMSBLSA-N	931.941	3.461	0	1	KGAF	
C[C@@H](CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356810088	AWEROTVTOHXZSU-YVADATHFSA-N	549.753	3.411	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)C[C@]2(C)[C@H](CC[C@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C	2356837353	LJNMHPFLAKKPEX-IGBQUXKESA-N	573.639	3.115	0	1	KGAF	
CN[C@H](CCO)[C@@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3C=CN=C3[C@@H]2c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356846339	ONAAARMBYSQBCJ-JRGBYRDLSA-N	797.814	3.032	0	1	KGAF	
CCOC(=O)C1=CC(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC)C[C@H]([C@](C)(O)C2CCNCC2)O3)O1	2356870537	XSLCWRWLPJISSL-YIZLEBNJSA-N	612.723	3.293	0	1	KGAF	
CCOC(=O)N1CCN(c2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1	15957867	FGXJMTJPMFNIPL-OAQYLSRUSA-N	525.602	3.142	0	1	KGAF	biogenic
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1	27179768	RCJHFKYFTWOAKY-KCHLEUMXSA-N	528.653	3.236	0	1	KGAF	
CC(C)C[C@@H](NC(=O)N1CCCCCC1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)N(C)CC(=O)O	29316565	CECBPUNEWWTHGI-OLUZHXLYSA-N	675.831	3.203	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN	82236570	KAQPPQCHFZBYFN-DHIUTWEWSA-N	536.117	3.019	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccn1	95734736	ZMBSZSRZHSICHB-MPCDZSKCSA-N	506.578	3.204	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95824658	WWHCVEOPPFVYJH-IZVMNLJQSA-N	517.630	3.010	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1	95834309	RGRLROMATPOZOC-JLFWUPFSSA-N	590.743	3.021	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95853288	IUQRRZZWUKHPPJ-RYTUXRKISA-N	586.711	3.453	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95854918	BUMIYGCBXGWVRL-CJYOKPGZSA-N	617.746	3.037	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95855237	WXJCYEGRNWVSCE-BATDWUPUSA-N	523.630	3.045	0	1	KGAF	
CN(C)CCn1ncc2c(N3C[C@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21	100096550	NIHHQWZEUOCDGK-FGZHOGPDSA-N	513.606	3.462	0	1	KGAF	
COc1c(N2CCN(Cc3ccc([N+](=O)[O-])o3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	103176542	OWBHVZACGPGDEZ-CYBMUJFWSA-N	500.483	3.394	0	1	KGAF	
O=C(NCCCC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N1CCCNCC1)OCc1ccccc1	104964189	FGCYRGDHSQQJPE-HSZRJFAPSA-N	577.638	3.087	0	1	KGAF	
C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	169309065	FQVLURQYDMOSML-OALGXETFSA-N	717.615	3.302	0	1	KGAF	
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	169332665	NAIODHJWOHMDJX-RMICZMFNSA-N	507.627	3.061	0	1	KGAF	
COC(=O)/C=C1/C[C@@H](C)[C@@H](C)[C@@H](OC(=O)c2ccccc2)c2cc3c(c4c2[C@@]1(C(=O)C(=O)OC)CO4)OCO3	238750362	YCWBIIJFJQIHOP-OYAVAXGFSA-N	536.533	3.461	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNC(=O)CCCNc3ccnc4ccccc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	254170051	ZOOMLOAZCVMMMX-JOHRSMMHSA-N	846.120	3.293	0	1	KGAF	
CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H](C)[C@H](O)C[C@@](C)(/C=C/C=C\Br)OC(=O)C[C@](O)(C2)O3)[C@H](OC)[C@@H]1OC	255205488	DFEWAMGJQBKMLJ-SLRCPGGASA-N	621.562	3.367	0	1	KGAF	
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C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN)c1ccccc1	299875092	CLZOPQYXQIVVSY-QGUKFAFCSA-N	570.134	3.243	0	1	KGAF	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1	586945781	MAGLBQRIIAXWEX-UHFFFAOYSA-N	550.685	3.223	0	1	KGAF	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	586956328	GLZFCEAZDMGIPT-UHFFFAOYSA-N	512.613	3.240	0	1	KGAF	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2c[nH]c(=N)[nH]c-2n1)C(=O)O	587258193	ZGPQVAAIHVNJGO-UDUBUVLBSA-N	794.944	3.392	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cccc(Br)c2)(c2ccc4c(c2)OCCO4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281704	IPCKGMSZJLGSMT-SCZJZVEPSA-N	735.536	3.373	0	1	KGAF	
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O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c[nH]nc2-c2ccc(C(F)(F)F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289976	RTWXXCZOCGMBID-UGECXMDZSA-N	656.566	3.046	0	1	KGAF	
COc1cc(O)cc2c1[C@@]1(C[C@@H](c3ccccc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320190	OKZQUXUAVTVFOU-GLOOXKSPSA-N	686.666	3.029	0	1	KGAF	
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CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12CCNc1cccc(Br)c12	961790305	UVMXALSOYMQARB-QEMZJVQQSA-N	577.479	3.200	0	1	KGAF	
CCCC(=O)NC1CCN(c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@H](O)CO[C@@H]65)nc4cc3Cl)cc2)CC1	1772624007	LBJWQCDVKLNFOI-KZKYLIHBSA-N	542.036	3.069	0	1	KGAF	
C[C@@H](N[C@H]1CCN(c2ccc(S(=O)(=O)NCCn3cnc(C(=O)O)c3C(=O)O)cc2)C1)c1cccc2ccccc12	1772632258	XQVAZARINDDSNF-CTNGQTDRSA-N	577.663	3.341	0	1	KGAF	
CCCCCOCc1c(Nc2ccc(S(N)(=O)=O)cc2)nc(N2CCOCC2)nc1C(=O)NCc1ccc(OC)cc1	1857577124	BQZXZXLEMJEWPF-UHFFFAOYSA-N	598.726	3.350	0	1	KGAF	
O=C(N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1)C1(c2ccc(Br)cc2)CCNCC1	1857647951	DEBARHNBNHJMSJ-UHFFFAOYSA-N	503.832	3.344	0	1	KGAF	
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CC(=O)OC[C@]12[C@H](OC(C)=O)CC[C@](C)(O)[C@@]13O[C@](C)(COC(=O)c1ccccc1)[C@@H](C[C@H]2OC(=O)C=Cc1ccccc1)[C@H]3O	2356332382	CFCWERMAAXCFKA-WHNOINDBSA-N	636.694	3.403	0	1	KGAF	
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]3OC(=O)C[C@H](C)[C@H]3[C@@]12C	2356638101	RKTWPXXLEHCPIO-IVBLAOSSSA-N	590.754	3.353	0	1	KGAF	
CC(=O)O[C@H]1[C@H]2[C@@H](C)[C@@H](O)CC[C@@]2(C)[C@H]2C(=O)[C@@H](O)[C@H]3C(=C(CCC=C(C)C)C(=O)O)[C@H](OC(C)=O)C[C@@]3(C)[C@]2(C)[C@H]1O	2356672203	AFEQECZZRLKRBI-WIDIGAFZSA-N	604.737	3.358	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H]([C@@H]6C=C[C@](CC[C@H](N)O)(c7cnc[nH]7)[C@@H]7NC(=O)C8(CCCC8)[C@H]67)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1	2356735601	MVWWLKFAQZETNX-XXKZEIBLSA-N	965.239	3.418	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@]56O)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@H](C)O2)[C@@H](C)O1	2356738633	PLEIFDPJRQVQHU-UWYZMIACSA-N	794.932	3.148	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC1=O	2356761324	XYNAVBNWRSKIDD-UNFZIYDLSA-N	712.977	3.382	0	1	KGAF	
CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCC(=O)N1CCCC1	2356764480	LGIQSMILTNNDGT-UPULCKDPSA-N	608.736	3.428	0	1	KGAF	
CNC(=N)N1CC[C@]2(CNCCO)C=C[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@]52C1	2356809547	AQUUGRGWSLLQTG-XDGIUYTHSA-N	606.808	3.077	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C](NCC)C=C1	2356858620	CEKCLJWMPNLDRR-NEKDWFFYSA-N	509.579	3.485	0	1	KGAF	
COC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCN1CCOCC1	61948793	MMVYSXLROMWHIF-JYFHCDHNSA-N	505.615	3.471	0	3	KGAF	
CC(=O)OC[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H](C[C@H](OC(C)=O)C3=CCOC3=O)[C@](C)(CO)CC[C@@H]12	13602175	FTKABJKAMDXZIU-GBSVIULKSA-N	508.608	3.117	0	1	KGAF	
COc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CCS(C)(=O)=O)CN2CCc3cc(F)ccc32)c1	14971535	CFYHMIZKUOLIBJ-UPVQGACJSA-N	547.693	3.351	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@H]1C[C@H](Oc2ccncc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1	28475725	XUFZNMDKXCKJAH-IUJPGNIVSA-N	569.699	3.474	0	1	KGAF	
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(O)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1	34802996	NYKVYBKVQOVZIQ-UHFFFAOYSA-N	561.643	3.465	0	1	KGAF	
COC(=O)NCC(=O)CNC(=O)[C@H](CC(C)(C)F)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F	44430434	HRIVAZHBPYHQFA-VXKWHMMOSA-N	589.608	3.498	0	1	KGAF	
CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCC2=O)c1	48308860	JWXULNOLEDFXNH-URLMMPGGSA-N	576.719	3.365	0	1	KGAF	
CCOc1ccc(NC(=O)N[C@H]2C(=O)N(CCC(C)C)c3ccccc3N(CCN3CCOCC3)C2=O)cc1	72176961	LYVDNTMUHYQMRI-SANMLTNESA-N	537.661	3.334	0	1	KGAF	
CSCCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	82218816	RLFFYAYCMUBKNV-RPBOFIJWSA-N	527.687	3.401	0	1	KGAF	
CSCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	82218818	RLFFYAYCMUBKNV-JWQCQUIFSA-N	527.687	3.401	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1	95544137	YQRXHHYPBWDIBF-ZWDPFIGPSA-N	759.901	3.260	0	1	KGAF	
COc1ccc(Nc2nc(N3CC[C@H](C(=O)Nc4ccc(C(=O)O)cc4)C3)nc3scnc23)nc1OC	95585577	WSQVDEWDIGBTHW-AWEZNQCLSA-N	521.559	3.405	0	1	KGAF	
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O	95589257	MKIYJEDSNQWWFD-INIZCTEOSA-N	519.963	3.015	0	1	KGAF	
C[C@H]1O[C@@H](C[C@@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	95610171	VXKCOWQWIMVHEX-QMMGGIKOSA-N	841.911	3.454	0	1	KGAF	
COC(=O)n1cc(C[C@H](NC(=O)C[C@H]2NC(=O)[C@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	95615342	ALNKYQMLZWZRGR-RJBXTUOWSA-N	746.865	3.327	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2	95680885	ISFOGKPYLKSTDN-MPCDZSKCSA-N	501.599	3.417	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95782325	VMVOJYJJAFARNC-WZOHSFFVSA-N	558.726	3.225	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95856842	BMHNYADWPKGQNT-GNMOFYLKSA-N	568.696	3.243	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1	95862678	XVYOOKZSJKWNFH-JWUQWVJQSA-N	599.692	3.456	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2	95901234	SYKSVSITXQFCEU-FALQBERWSA-N	523.586	3.180	0	1	KGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4F)cs3)nsc2n(C)c1=O	116860596	XCZDOORZBGHHNA-UHFFFAOYSA-N	517.461	3.295	0	1	KGAF	
COCCNCCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1	117113360	JVGTZRLSBMROMC-UHFFFAOYSA-N	511.025	3.311	0	1	KGAF	
COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5cn[nH]c5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2	148750961	UPMXEMXPKCCWBN-LJAQVGFWSA-N	590.568	3.316	0	1	KGAF	
CC(C)S(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@H]1C(=O)N2	150602374	OBZBXMGCXLXVOT-JIWTWYQVSA-N	715.870	3.251	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	165788237	FWXYYPZKNWCJPF-AJQTZOPKSA-N	778.977	3.353	0	1	KGAF	
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3cccc(F)c3)c2)C(=O)N2CCC(CCN)CC2)c1	169323393	WIAPVBUUYPRJFG-MHZLTWQESA-N	551.688	3.254	0	1	KGAF	
C[C@@H]1C[C@H]2O[C@@H]2C=CC=C/C(=N\OCC(=O)NCCc2cccn2C)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	253633883	KIALVTVAHHPYHV-BFARAEMPSA-N	544.004	3.193	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NC[C@H]5CC[C@H](N)CC5)CC4)CCC3)CC2)cc1	257870503	OAIOSQMKFBSMMD-OGMPSCQESA-N	712.897	3.028	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@](C)(O)[C@]13OC(C)(C)[C@H](C[C@@H]2OC(=O)/C=C/c1ccccc1)[C@H]3OC(C)=O	299857148	CQQZBDQIENVBPF-RQGYTZHMSA-N	558.624	3.137	0	1	KGAF	
O=C(NCCCN=c1[nH]c(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)C1CC1	473086073	AQFMGFCVDBEMQE-UHFFFAOYSA-N	549.417	3.203	0	1	KGAF	
COc1nccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@H]3O)[nH]c12	586907661	IJSSHZNCDQWOOF-CYYCIUIMSA-N	567.683	3.364	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2c1	587170366	RSPUOZIMPXCZGZ-UHFFFAOYSA-N	504.565	3.332	0	1	KGAF	
Cc1ccncc1[C@@]1(c2cncc(Br)c2C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286700	OYJFYWLIGSYNDT-WVTCYKEDSA-N	707.530	3.009	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(Cl)nc(Cl)n2-c2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291296	OPLHXZAETPNOAU-FPMMPQQESA-N	657.459	3.130	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2SC(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291355	ZXEMQDUMVGLWMC-KDWGYMCNSA-N	622.570	3.249	0	1	KGAF	
C[C@]1(c2ccc(NC(=O)c3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294890	JJDVNUOPLTZKGZ-KQIFFABSSA-N	655.656	3.064	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)N[C@@H](C)Cc2ccc(F)c(Br)c21)C(C)C	587717044	KKHSSRGZWRGIAW-LMAVPQAKSA-N	824.717	3.229	0	1	KGAF	
CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3	587766518	GGUCAACATWYJDJ-OLXKUKDPSA-N	546.393	3.408	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccccn1)c1cc(F)ccc1F	961783056	LXFBSVPNYAICKF-HPSLPFNASA-N	570.596	3.343	0	1	KGAF	
COc1cccc(NC(=O)C[C@@]2(c3cccnc3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1	961790769	WDJILCVXOAGXGI-HGSAKIFSSA-N	621.694	3.054	0	1	KGAF	
C[C@@]1(c2ccc3nc(N)sc3c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963667943	PYEQNIUHXHJMMB-DVBNTOJCSA-N	502.596	3.256	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]1(CCCC(=O)O)c1ccc(Cl)cn1	963699453	CDYUNLCZMMMPTL-LXWOLXCRSA-N	538.000	3.347	0	1	KGAF	
CN1CC[C@H]2CN(C(=O)Cn3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC[C@@H]21	1772577344	XHANOFHEGSBJFY-KXBFYZLASA-N	600.030	3.235	0	1	KGAF	
CCOC(=O)CC1CCN(C(=O)C[C@H](CC)NC(=O)c2ccc(C(=N)N3CCSC3)cc2F)CC1	1772624069	PACNGEUJCLRLPB-IBGZPJMESA-N	506.644	3.248	0	1	KGAF	
C[C@H](c1nc2ncccc2c(=O)n1C1=CC=C(O)[C@@H](O)[C@H]1O)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1	1857582880	DYQQUJTVAYSORL-CXAHNHKCSA-N	609.561	3.436	0	1	KGAF	
Cc1c(S(=O)(=O)N(C)Cc2cc([C@H](CC(=O)O)c3ccc4c(c3)nnn4C)ccc2Cl)cnn1C	1857594134	SRPXGGSRYJJWSO-SFHVURJKSA-N	517.011	3.091	0	1	KGAF	
CC[C@H](C)[C@H]1NCCOc2ccccc2C=CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1857627894	NTJPDCDVACGKEF-DANFDKMISA-N	546.712	3.369	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCOC(=O)N4C3)nc(Cl)cc2c1	1857743395	KMRSRQTYTCFVAX-LWHHRHKOSA-N	633.123	3.079	0	1	KGAF	
O=C(NCc1ccc(F)cc1)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3C(F)(F)F)CC2)nn1	1857774907	UFWYACIWSRSGKB-UHFFFAOYSA-N	541.502	3.215	0	1	KGAF	
CN[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@H]1c1ccccc1)C(C)C	2356484217	MOBWQUBAQMJFGS-VVZGZWEYSA-N	540.664	3.364	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)C[C@H]3NC[C@@]5(C[C@@H]6CC(=O)N[C@@H]6[C@H](CCCN)c6cnc[nH]6)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@H]3[C@@]45C3CCCCC3)[C@H]2C1	2356524145	SDFIYBUDTBIFFI-CEEVYTITSA-N	966.271	3.492	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O[C@@H](OCC(=O)O)[C@@H](O)C(=O)O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	2356533885	CGACRJSIKAAWCW-WCADTTQMSA-N	810.931	3.020	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O	2356562031	NSZUJVVKWIRXHM-NBQGRADBSA-N	850.074	3.036	0	1	KGAF	
C[C@@H]1[C@@H]2[C@@H](C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6OC(=O)CC(=O)O)CC[C@@]56C[C@]46CC[C@]23C)O[C@@]2(O)[C@@H](O)C(C)(C)O[C@H]12	2356626486	AFYXHCBYFISKFY-KOBKNNIPSA-N	706.870	3.147	0	1	KGAF	
C[C@@H]1C=CC=CCCC=CC=CC=CC=C[C@H](O)C[C@H]2O[C@@](O)(C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O)C[C@@H](O)[C@H]2C(=O)O	2356668449	QEJJLDJLCQGXFK-VKGZPWBWSA-N	764.950	3.147	0	1	KGAF	
CC(=Cc1csc(CO)n1)[C@@H]1CC=C(CO)CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1	2356788019	WFGBIZQKLKDZTA-JTHHTXCOSA-N	523.692	3.423	0	1	KGAF	
CCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]23[C@@H](O)OC(=O)[C@H]2[C@@H](C(=O)OC)CC[C@H]3[C@@]2(C)CCCC(C)(C)[C@@H]12	2356801368	QOBSQICJJDKWRQ-QRJFLTEZSA-N	508.608	3.153	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@]23[C@@H](C(=O)O)C=C[C@@H]3C2=C[C](N)NC=C2)c1O	2356850223	QZEPWYCWDDYSON-MJLJZHALSA-N	750.866	3.141	0	1	KGAF	
CCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@@]4(O)[C@H]([C@@H]5CNCN5)C(Cc5ccccc5)=C[C@@]3(O)[C@@H]4O)cc3oc(-c4ccc(OC[C@@H](O)c5ccc(N)[nH]5)cc4)cc(=O)c3c2O)c1	2356873801	YIYBSLYBLNFZQF-GDFVDUBESA-N	918.953	3.365	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	72137797	HQJOFRMQAQJUMZ-XHNVNVPESA-N	581.135	3.340	0	3	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	4381258	OYPOSKNVCSRIHL-WXIAYYLYSA-N	551.684	3.497	0	1	KGAF	
COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Nc3ccccc3)CC2)c1OC	13864316	QNWMNUWCEMOSLZ-UHFFFAOYSA-N	515.613	3.434	0	1	KGAF	
Cc1cccc(CO)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12	27188899	JKQCAXIOSJLOAB-DUKGAESRSA-N	618.727	3.444	0	1	KGAF	
CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@]1(C)C[C@@H](O)CC(C)(C)C1	27326310	RVUJRRBCTAYDMG-OJNHJINQSA-N	531.694	3.485	0	1	KGAF	
CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CC[C@@H]2C=CC=C[C@@H]2C1	27326672	LXQHAGZZTQHHEO-YYGZZXRFSA-N	552.716	3.362	0	1	KGAF	
O=C(N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CO)OCc1ccccc1	28090496	NCRYZVVKCQAARP-CUPIEXAXSA-N	649.748	3.209	0	1	KGAF	
O=C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	29326763	LKNCMKRFJKKCLO-UHFFFAOYSA-N	556.707	3.483	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCOCC3)cc(-c3ccccc3)n2)CC1	49756277	LULKHFLXKUFBIV-VWLOTQADSA-N	596.681	3.351	0	1	KGAF	
C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCNCC1)c1ccc(NS(C)(=O)=O)c(F)c1	60329094	NXBQAOCIJIMVIJ-ZDUSSCGKSA-N	518.533	3.162	0	1	KGAF	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(I)c3c2)c1F	72141085	NJRKQWJBZNDGIX-UHFFFAOYSA-N	521.287	3.245	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C1=O	72170683	JFQLVCPNEUPTGG-GLZVIBFHSA-N	647.861	3.342	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1	82199247	FXAZLJSXKLKZEZ-LEWJYISDSA-N	528.583	3.415	0	1	KGAF	
Cc1cc(CS(=O)(=O)N2CCN(c3cnn(-c4cc(F)cc(F)c4)c(=O)c3OCC3(C)CC3)CC2)ccc1N	84690403	INMXZNAPVSNKKM-UHFFFAOYSA-N	559.639	3.232	0	1	KGAF	
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](Oc4ccccc4)[C@@H]12)C3(C)C	95612417	FBJUKXHZSSWCOY-GBMYMWMNSA-N	779.880	3.482	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21	95666034	FYLMQDQQQYNKRK-GVUKDKGQSA-N	520.630	3.340	0	1	KGAF	
C/C=C/c1ccc([C@@H]2[C@H](CO)N(S(=O)(=O)Cc3ccccc3)C23CN(C(=O)C2CCOCC2)C3)cc1	95668617	MCJPPFAUXBHGRT-CSZIJDKXSA-N	510.656	3.017	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C	95687140	KLLMHBMLZNELKB-GGUMNFRJSA-N	515.582	3.057	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809460	WYELLDIHFVYNAJ-NVOANOBXSA-N	686.854	3.463	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95852520	PCIGPBZSXJBSOW-RPPIVITFSA-N	585.683	3.476	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1	95899242	MPIVLFKNNLWJON-FJSLEZNWSA-N	504.580	3.070	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95901810	UVPONYOZSFJNDG-YKNOVDGGSA-N	516.541	3.031	0	1	KGAF	
O=C(NCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)OCc1ccccc1	104334126	OSGQFDBNWKGYCG-JSOSNVBQSA-N	627.742	3.216	0	1	KGAF	
CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1cc(OC)cc(OC)c1)CC3	105228429	QFNOKLFYRCDPGI-IBGZPJMESA-N	551.644	3.161	0	1	KGAF	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)CCc2ccccc2)C(C)C)ccc1OC	144325864	YDPUZUFPFFYPHY-LOSJGSFVSA-N	511.663	3.298	0	1	KGAF	
CC(C)[C@H]1CN(CCN2CC[C@H](F)C2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1	150329076	JVDHMSDDQNCCGD-RBBKRZOGSA-N	503.586	3.492	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O	255273258	VMHNLBLXFHNTGP-ZSTCMCJUSA-N	768.982	3.344	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	299874938	CEZCEXABGXDNSN-KMXKJOOPSA-N	551.684	3.497	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(Cl)c(Br)cnc2[nH]1	587041405	YYIKJGLAKPOFJR-WSMBLCCSSA-N	558.934	3.386	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](C2(COc4ccccc4Br)CCC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281232	BKRABHLRKBWNMS-RHDLFITASA-N	685.520	3.276	0	1	KGAF	
COc1c(Br)cc(Cl)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281586	CQXZDLFQQISBCR-CEHGVUFWSA-N	665.873	3.062	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(c4cc(Br)ccc4Oc4cc(O)cc(O)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287775	WMEVOVBBTLBYRC-YXVLOYDISA-N	723.481	3.119	0	1	KGAF	
CC1=C(c2csc(C)n2)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cc(C)c(O)cc2O1	587321831	SUGATKVHDIFRLS-APFQIPFXSA-N	703.722	3.394	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1	1772589578	YAOYVLVWHMJTDO-QYDYLWNGSA-N	685.851	3.434	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CCC(CO)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772631175	JTPKLMJGUFVPRN-UHFFFAOYSA-N	559.961	3.331	0	1	KGAF	
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCNCCOc1c(OC)cc(/C=C/C(=O)N2CCC=CC2=O)cc1OC	1857650659	STCOVPMBMCTYKV-PHEQNACWSA-N	675.735	3.425	0	1	KGAF	
CO[C@@H]1[C@H](OC(=N)O)[C@@H](O)[C@@H](Oc2cc(C)c3oc(=O)c(NC(=O)c4ccc(O)c(CC=C(C)CO)c4)c(O)c3c2)OC1(C)C	2356491147	DLSAJECIZNQXHR-TXGFFYAOSA-N	628.631	3.014	0	1	KGAF	
CON1C(=O)[C@]2(C[C@H]3[C@@H]4CO[C@@H]2C[C@@H]4[C@@]2([C@@H](C)C[C@@](C)(O)C4=N[C@@H]5C[C@]6(C(=O)N(OC)c7ccccc76)[C@H]6C[C@H]4[C@H]5CO6)O[N@]32)c2ccccc21	2356544480	QNSZKXIWPRPXNZ-NVWRIFAPSA-N	696.801	3.455	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCOC	2356761729	XJNSFUVATOOXPC-UWMNEONRSA-N	555.672	3.452	0	1	KGAF	
C[C@]1(CO)C[C@@H]2CCC[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5Cc5cnc[nH]5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]2(C)[C@]13C	2356772847	KJIPCGVAGOVUBJ-NWVCFYNDSA-N	854.095	3.335	0	1	KGAF	
COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1cccc(OC)c1	8681968	BHIKQNGJWZISKN-AJSBUHFISA-N	501.532	3.472	0	1	KGAF	
COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)c3cccs3)c2=O)cc1	25230260	PEXFSJRHOIBCHK-CVEARBPZSA-N	500.602	3.370	0	1	KGAF	biogenic
CN(C)CCCNC(=O)c1cc(NC(=O)Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)cn1C	26000880	XEHLOWUQJDBYNM-UHFFFAOYSA-N	591.672	3.349	0	1	KGAF	
CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)(C)C)C(=O)C(F)(F)C(F)(F)F	26494928	NPVAQLMYRQNOIS-BDTNDASRSA-N	646.654	3.202	0	1	KGAF	
CSc1ccc(/C=C/C(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)cc1	26836066	QFFNXHNVGBGXOQ-XFYVYHTKSA-N	512.607	3.371	0	1	KGAF	
COC(=O)CN1CCOCCOCCOCCOc2cc(-c3cc4ccc(C(=O)OC)cc4[nH]3)ccc21	28330649	MMKJZTFJKWXIBF-UHFFFAOYSA-N	512.559	3.043	0	1	KGAF	
C[C@@]1(O)[C@H](O)[C@@H](CO[P@]2(=O)OCC[C@@H](c3cc(Cl)cc(Cl)c3)O2)O[C@H]1n1cnc2c(N)ncnc21	28710205	NJQKKVUCXOUIPG-FLGJRKHASA-N	546.304	3.028	0	1	KGAF	
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	38141718	TWQWRHIQRAZHPR-ITFDYIOBSA-N	576.639	3.007	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Nc2ccc(OC)cc2)CC1	40938685	IIDHAWWKOKBEGG-QFIPXVFZSA-N	505.619	3.145	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1N(C[C@@H](O)CNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C	49877773	FPOGADOXSWEXEE-PBQPBTNOSA-N	741.037	3.164	0	1	KGAF	
Cc1cn([C@H]2C=C[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)Oc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	84462416	JESUGKJWOCLEPF-ISANQSQQSA-N	527.470	3.086	0	1	KGAF	
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](OCc3ccc4ccccc4n3)[C@H]2O)[C@H](N)[C@@H](OCc2ccc3ccccc3n2)[C@@H]1OCc1ccc2ccccc2n1	95536729	JAZGRUVSWZNZAC-MSJSRACFSA-N	745.881	3.203	0	1	KGAF	
Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC1CCN(C=O)CC1	95556666	QKASCVDKULMPHI-UHFFFAOYSA-N	505.398	3.309	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC1=O	95754449	VMVOJYJJAFARNC-RNHFSVANSA-N	558.726	3.225	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CC2)O3)cc1	95853783	AMGARPWWDIXOQR-GOHWNWGWSA-N	515.676	3.358	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95854199	ISYFMJXYMJMUKD-HOZJOUCCSA-N	550.077	3.229	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95859446	DTEXLAAZNSIQKQ-WNGDZKDKSA-N	600.694	3.173	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H]1C	95864663	FGZVYTDOFXFLTK-XFAGBWLFSA-N	530.597	3.449	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1	95899297	OHODHYUDYLBOHG-TUTLFNSSSA-N	500.617	3.321	0	1	KGAF	
C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN)c1ccccc1	104358950	CLZOPQYXQIVVSY-QGDZQMKYSA-N	570.134	3.243	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21	104450908	DCKWMGSPPWPPFH-LOSJGSFVSA-N	606.786	3.326	0	1	KGAF	
Cc1cc(C(=O)N2CCOCC2)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1	116820941	BLZYACUWHWYCOK-RUZDIDTESA-N	554.091	3.418	0	1	KGAF	
CN1CCN(CCC(=O)N[C@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1	169356597	ZYQJYYOVJZQCKZ-FXIQUNMDSA-N	529.773	3.476	0	1	KGAF	
CC(C)C[C@@H](NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)C(=O)NCCCCN	169371860	JWKZUHLNUALVKF-ANIVVADFSA-N	631.862	3.377	0	1	KGAF	
CC(=N)N1CCC(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCC5CCN(C(C)=N)CC5)CC4)CCC3)CC2)CC1	253930129	WUTOCCFRZYYIIU-MEKGRNQZSA-N	730.956	3.424	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	299818119	WMCAEQASQDNTCO-IYESEYJASA-N	796.917	3.456	0	1	KGAF	
CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CN(CC(=O)N2CCOCC2)CC3)ncc1Cl	299828411	VESYFEZFOBKRBD-UHFFFAOYSA-N	592.147	3.473	0	1	KGAF	
NC(=O)C12CC3C[C@@H](C1)C(NC(=O)CN1CC(F)(F)CN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)[C@@H](C3)C2	473182567	VUHJWVSJIWIZGH-WKQRWORZSA-N	585.888	3.445	0	1	KGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3cc(I)cnc3[nH]2)c1F)N1CCOCC1	587139005	BYWVYGGIHXBKIN-UHFFFAOYSA-N	567.178	3.152	0	1	KGAF	
O=C1CCc2cc3nc(-c4cc(Br)cc(S(=O)(=O)N5CCOCC5)c4F)[nH]c3cc2N1	587139848	PYRODZSCYAUJQR-UHFFFAOYSA-N	509.357	3.037	0	1	KGAF	
C[C@H]1CCCN(CCCOc2cccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)C1	587302058	TYSXVTZLKMDGQV-AZGRBHMCSA-N	677.747	3.138	0	1	KGAF	
COc1cccc(COc2c(OC)cccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587304991	CIYGBCPGLFSPDQ-BCNYXFQNSA-N	688.682	3.233	0	1	KGAF	
COc1ccccc1-c1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587305215	DBRDYUSWHFCMJT-AVZIZDPMSA-N	628.630	3.313	0	1	KGAF	
Cc1ccc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)c1	587311922	XRALALMKSRCGCS-CBECFOCPSA-N	626.658	3.457	0	1	KGAF	
CCCCCc1ccc([C@@]2(CCC(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587320060	ONPKJPFBZOESAJ-APFQIPFXSA-N	664.704	3.389	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2ccnc(Br)c2)cc1	587940831	PVDONIKPQWWGTP-IGGSWXMVSA-N	743.468	3.053	0	1	KGAF	
Cc1sc2nc(N3CC[C@@H](C(N)=O)C3)nc(N3CCC(CNCC[C@H]4CCCCN4C)CC3)c2c1C	653778423	ZKMYMZXODGHJQG-FGZHOGPDSA-N	513.756	3.300	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(CC(=O)c1ccc2c(c1)OCO2)C(F)(F)F	961949933	LRJHKXWLQTVQBO-JYUFKMNQSA-N	611.573	3.138	0	1	KGAF	
CCOc1cc2c(cc1[C@H]1c3cc(O)ccc3C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O)CCC2	961951310	NFRXLZULCJDTBD-TWLDFKIOSA-N	541.648	3.355	0	1	KGAF	
COc1cccc([C@@]2(c3ccccc3CN3CCCCC3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1	963204562	MFEQDALHVRCLHS-NCZODNFJSA-N	525.653	3.454	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@](C)(O)[C@@]23C[C@@H]([C@H](O)[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)C(C)(C)O3	1772589646	FUNAPEATZZRCQE-GRFJVTAJSA-N	636.694	3.400	0	1	KGAF	
CC(C)OC(=O)Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c(=O)n1	1772623693	QZLCRRUYXJJHPV-SUOAAWNTSA-N	614.564	3.320	0	1	KGAF	
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CNc3ccc(C(N)=O)c(C(F)(F)F)c3)nn2)[C@H]1NC(C)=O	1857560275	CGQAPYKTARLVQL-BHDDXSALSA-N	552.554	3.042	0	1	KGAF	
CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CC2CC3(CCC3)C2)NC(=O)c2ccc3ccccc3c2)C1	1857591768	IAIRQJVXVUTWAB-JBOQNHBVSA-N	711.864	3.443	0	1	KGAF	
O=C(CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1)NCCNc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1911574136	VTETXVUOPFSTLY-SAIUNTKASA-N	799.868	3.023	0	1	KGAF	
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]6OC[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	2356284945	HGUUEBLQXKUYIA-XMYLGSHSSA-N	750.967	3.377	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@@H]3[C@]4(C)CC[C@H](OS(=O)(=O)O)[C@]3(C)C(=O)O[C@H]3O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]3O)[C@H]2C1	2356469544	RMYFCGTYNZAFBT-FNBSABJFSA-N	808.962	3.211	0	1	KGAF	
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)O	2356713674	OSCBZJPKCSNMKE-LSTBZYJSSA-N	569.655	3.281	0	1	KGAF	
CCOC(=O)C1=C2C=C[C@@H]3C(=C2c2c(cc4c(c2OC)C[C@H](C(C)(C)O)O4)O1)CCC(=O)[C@H]3c1ccc2c(c1)=CCN=2	2356873384	ZEMNLQQPUDHSRU-LHXLBICKSA-N	567.638	3.479	0	1	KGAF	
COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CCNC4=O)c3C[C@H]2CN1C(=O)c1ccccc1	59436069	FQVKPNQMGRZAAS-ANIDHVQFSA-N	627.717	3.455	0	3	KGAF	
Cc1ccccc1-c1ccc(CN2[C@H](C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1	72101865	JTWSIHYVPMTSRJ-OAQYLSRUSA-N	519.627	3.458	0	3	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1c(C)noc1C)[C@@H](C)CN([C@H](C)CO)C2=O	72119765	SMCSNGIGXHXPRM-SMASLZHESA-N	604.686	3.081	0	3	KGAF	
CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1	95570345	WCDJANIYZPWHEY-MHZLTWQESA-N	582.727	3.082	0	3	KGAF	
C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NCC(=O)O)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O	13583024	DLINNWJKFFMORL-UVRPGCFWSA-N	517.667	3.052	0	1	KGAF	
C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1nnc(S)s1	14948780	KXEOBTKKJDNBQP-MGPUTAFESA-N	541.680	3.013	0	1	KGAF	
O=C(O)C[C@H](NC(=O)[C@H]1CC[C@@H](NC(=O)C(=O)Nc2cccc3ccccc23)C1)C(=O)COc1c(F)c(F)cc(F)c1F	26637298	CTJOSQUKQMFBCP-MRUHUIDDSA-N	603.525	3.227	0	1	KGAF	
CC(C)(CC(=O)O)CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	27518712	JUKFCBROSYMBDZ-ZHRZMYAWSA-N	522.610	3.316	0	1	KGAF	
Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(=O)nc1N1CCC(c2nc3ccccc3[nH]2)CC1	29409911	ILMSXKOAPDHCJD-QHCPKHFHSA-N	530.585	3.192	0	1	KGAF	
CCc1c(Cl)nc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1	29487412	SBCGXWVXJMEADV-IBGZPJMESA-N	542.999	3.296	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(COCc2ccccc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49881875	WLRUUKZRNIBKKQ-HSGWZQNQSA-N	651.849	3.442	0	1	KGAF	
O=C(C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1Cl)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21	71340412	WJYAGHJKWDXOJY-RPBOFIJWSA-N	559.132	3.399	0	1	KGAF	
Cc1cc(C[C@H](N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)[C@@H](C)c2ccccc2)cc(C)c1O	72127071	QAAOETKKVXBFDC-OMMZDPTKSA-N	641.813	3.055	0	1	KGAF	
C[C@@H]1CC[C@H](NC(=O)[C@@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1	72176530	XRICMNUNFOJQLQ-QHAWAJNXSA-N	544.674	3.061	0	1	KGAF	
Cc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1	82071369	AGIOZPILMVJVAR-GGAORHGYSA-N	506.628	3.467	0	1	KGAF	
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)CO)c1	84617856	BVOPWMBIOVEEKK-UHFFFAOYSA-N	521.020	3.217	0	1	KGAF	
COc1cc(N[C@H](C)CCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)c2nc(C(C)(C)C)ccc2c1	84618806	FRMKVVVCMRCVKG-ZODMCCGTSA-N	571.811	3.308	0	1	KGAF	
COc1ccc(C=O)cc1Oc1cc(C(=O)O[C@H]2C=COC=C3C=C4C(=O)N(C)C(=S)C(=O)N4[C@@H]32)ccc1OC	85744143	MGHHPGUZWMPXCS-URXFXBBRSA-N	562.556	3.156	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1	95734988	ZMBSZSRZHSICHB-CEYNDMKZSA-N	506.578	3.204	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O	95845902	JHXJRFWOBYVITI-YTZAWJCFSA-N	519.639	3.188	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95862102	SBBCZPBEKAUNBW-LJKQEARRSA-N	590.743	3.280	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104363438	XXOSCSSUGHMVCB-AYCKEJKLSA-N	575.131	3.010	0	1	KGAF	
COc1ccc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1OC	104478665	MSLDISFQARFCFX-RRPNLBNLSA-N	559.663	3.321	0	1	KGAF	
COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)c1	138220950	FZDLZLXHOIAYAH-UHFFFAOYSA-N	521.599	3.419	0	1	KGAF	
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(S(N)(=O)=O)CC4)cc3OC)ncc2C(F)(F)F)c1	147731537	DSKKGMALLDPGIT-UHFFFAOYSA-N	593.588	3.490	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O	162772407	UVPLWQIDJSLMEL-JXSFLUKESA-N	864.101	3.378	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	164880348	QJOGYVNIJZNNKM-WDYNHAJCSA-N	688.936	3.365	0	1	KGAF	
Cn1cc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1	169710793	JRRUCSDRVUIDSF-DEOSSOPVSA-N	514.051	3.299	0	1	KGAF	
CC(C)Oc1ccc(Nc2nc(=O)n(CCC(=O)N(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1F	200528071	SNURGCWNVNKCDB-UHFFFAOYSA-N	503.962	3.255	0	1	KGAF	
CCN(CC)CCC[C@H](C)NC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1	205042360	ZISSHDAZTPBUDE-SMEDBKPVSA-N	550.689	3.453	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3c(F)cccc3C2=O)CN1	210872960	DQKBYCWEDPITFE-XMSQKQJNSA-N	578.639	3.427	0	1	KGAF	
CS(=O)(=O)NC(=O)c1ccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cn1	223040362	BEXWHQGSAGOMPF-PKNBQFBNSA-N	555.620	3.036	0	1	KGAF	
COC(=O)/C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)CC(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@@H](OC(C)=O)[C@@](O)(O3)C(C)(C)/C=C/[C@@H](C1)O2	255220877	JEHAMBABWZFXRB-XLLUIVMYSA-N	866.995	3.414	0	1	KGAF	
CC(C)CC(=O)O[C@H]1C=CC=CC(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C	255286614	ZAVYYYQORHVVFN-BNRJKDJQSA-N	794.935	3.038	0	1	KGAF	
C[C@@H]1CN(c2ccc(C(=O)N3CCC[C@@H]3C(N)=O)cn2)CC[C@H]1C(=O)COc1cccc2ccccc12	261174803	UOVRUCQCDIYKSY-ZFJSRUIDSA-N	500.599	3.435	0	1	KGAF	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCCCC(F)(F)F)nc1N[C@H]1CC[C@H](O)CC1	261182066	WHWWZWPSOQJMQR-UAPYVXQJSA-N	586.637	3.220	0	1	KGAF	
CCC1(CC)N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12	299836539	NNZUFCOOBFLHAN-RTWSZVFMSA-N	538.447	3.496	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cnncc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586914824	YOIKLXKAHJNNLW-IISWKBIISA-N	570.731	3.258	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)[nH]c2c1	586945543	IVWLJMLUHLGUIF-KRWDZBQOSA-N	506.650	3.026	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587045181	FLORJPSQHPCTBZ-QEMZJVQQSA-N	770.819	3.096	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(Cl)cccc2C(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290753	LOPRGVMBCNODMA-UFIAHDHXSA-N	624.948	3.309	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)ccc2I)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293620	NJWZNXSIIJYUDS-RNPBDUJBSA-N	727.298	3.004	0	1	KGAF	
COc1ccc(-c2ccc(O)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587305263	DLDZAQFFROMQAS-XJSBJYOESA-N	644.629	3.018	0	1	KGAF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@]2(N1)C(=O)Nc1cc(I)cc(C(F)(F)F)c12	962900455	QXKYZSDEFXJDMY-GUYCJALGSA-N	506.193	3.244	0	1	KGAF	
COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(OS(=O)(=O)Oc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cc2)cc1)C(C)C	1772572412	ZCKIEVUBRQRHCP-KRCBVYEFSA-N	788.877	3.009	0	1	KGAF	
CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O	1772611418	VMFTUMLATPKGCI-JBOQNHBVSA-N	570.734	3.341	0	1	KGAF	
CNC(=O)[C@@H]1CCCN1C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772621718	QFULVNYVMVEVHG-QHCPKHFHSA-N	656.094	3.301	0	1	KGAF	
CN1CCC[C@@H](CNC(=O)c2nn(C)cc2NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)C1	1857566547	JYEAFVZITKJCMW-IBGZPJMESA-N	502.623	3.023	0	1	KGAF	
CCOC(=O)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc2c1=O	1857757086	DUGYOABEHJEFHF-UHFFFAOYSA-N	530.509	3.109	0	1	KGAF	
CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@@H]5CNC(=O)C5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]21C	2356370352	OPFITZWERDSSIP-RNVLPNRGSA-N	761.994	3.001	0	1	KGAF	
C[C@H]([C@H]1CCCCCN1C)[C@H]1C[C@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C	2356380934	WCAHATSIQRKZEP-YETQXZFTSA-N	591.830	3.232	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O	2356420182	RCDBVOZZWYQAJW-JITLUPRSSA-N	862.085	3.226	0	1	KGAF	
C[C@H]1CC[C@H]([C@H](C)[C@H]2CC[C@@H]3[C@@H](C[C@@H]4[C@H]3CC(=O)[C@H]3C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C[C@H](C)[C@@H]34)[C@@H]2C)N(C)C1	2356776317	WFFIJRUEEJKLRH-AGRDNRCXSA-N	591.830	3.088	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	66129715	MGGWXKPPTWHTRQ-DKGMKSHISA-N	595.718	3.417	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	66167283	HBYOCZCBZSNSMO-PFPZSTESSA-N	565.692	3.409	0	3	KGAF	
CCCCn1nnnc1[C@H](c1cccc(OC)c1OC)N1CCC2(CC1)C(=O)NCN2c1ccccc1	72105208	JMVVUUNSJYWCCO-QHCPKHFHSA-N	505.623	3.008	0	3	KGAF	
Cn1cnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	26247295	URFMEBBTUNNWQS-LJWNLINESA-N	668.865	3.310	0	1	KGAF	
CO[C@H](C[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]1O)[C@H](C)Cc1csc(C)n1	26818866	UOURIRGVVRCVHL-APPGZYTISA-N	527.724	3.471	0	1	KGAF	
CC(C)(N)C(=O)N[C@H](COCc1ccc(F)c(F)c1)C(=O)N1CCC2=NN(C(C)(C)C)C(=O)[C@@]2(Cc2ccccc2)C1	26984759	HOIUDRXSGSZSMJ-XJFCNFDWSA-N	583.680	3.162	0	1	KGAF	
COCc1onc(-c2cccc(C(=N)N)c2)c1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1	27756257	GLMPXCWPQNWBLX-UHFFFAOYSA-N	505.556	3.339	0	1	KGAF	
C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2CC2)c1)c1ccc(F)cc1	28604340	XMAYUKKFZWBWNS-KEFSCGHKSA-N	582.698	3.142	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O	28706068	WDFMUFRDRYRWJL-MYHRABSESA-N	613.844	3.193	0	1	KGAF	
C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28763226	NKCRXBQSQKCSRJ-CLOONOSVSA-N	541.560	3.422	0	1	KGAF	
Nc1ncnc2c1ncn2CCOCP(=O)(OCCSC(=O)[C@@H](N)Cc1ccccc1)OCCSC(=O)[C@@H](N)Cc1ccccc1	28886323	AIUSVQDWCYICRX-DQEYMECFSA-N	687.785	3.269	0	1	KGAF	
OC[C@@H]1O[C@@H](n2cnc3c(NCC4c5ccccc5-c5ccccc54)nc(Nc4ccccc4)nc32)[C@@H](O)[C@@H]1O	29397428	OJPXCGUKWGOAHM-PTSPBZQHSA-N	536.592	3.406	0	1	KGAF	
OC[C@@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O	36272551	WDXRABFGXOYHAL-ONJQCEQUSA-N	538.608	3.425	0	1	KGAF	
CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccc(C[n+]2ccccc2)cc1	44306391	TVWZBNRGRTZGJM-ZERDBPEESA-O	562.717	3.048	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@@H]3OCCC[C@@H]32)cc1	49889520	LDJWKKOBSVJUAX-VFHRMQJUSA-N	576.712	3.192	0	1	KGAF	
COC(=O)[C@H](CCCCNC(=O)Nc1ccc(Cl)cc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1	69061746	XPCYTSBTJZULFU-FQEVSTJZSA-N	513.982	3.159	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)c4nccc5ccccc45)CC3)nc(NC[C@@H](C)O)c2cc1OC	82118883	LKZKWVNXRWPNER-GOSISDBHSA-N	516.602	3.340	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1	82236401	HILIHQLVMDWEOY-DQEYMECFSA-N	526.703	3.219	0	1	KGAF	
CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C	95564411	OLPMWTXTIALTJI-PGGSLBAFSA-N	708.930	3.080	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccccc4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	95613675	NPQFMMSIUZORLG-GJZHXCCNSA-N	761.998	3.328	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C	95680367	SLKHAHRDIVMNHL-XHNVNVPESA-N	508.619	3.005	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C	95688658	UCVSNTHCJARTNZ-OUDXUNEISA-N	573.691	3.366	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](O)C[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	95827360	LEORFFVSVUWAEY-KVVOESCWSA-N	534.690	3.110	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)O2	95853523	NWAFLBVTFDLZLX-FDDOMMOESA-N	580.748	3.449	0	1	KGAF	
OCCNc1nc(N2CC3C[C@@H]4CC2C[C@@H](C3)C4)c2nc(NCCO)nc(N3CC4C[C@H]5CC3C[C@H](C4)C5)c2n1	100406723	OVGSNNACDGAGFD-WHPQNNETSA-N	548.736	3.258	0	1	KGAF	
CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2cc(Nc3c(C)[n+]([O-])c4cc(Cl)ccc4[n+]3[O-])ccc21	102964536	PZTKLWDUJNVYHB-HXUWFJFHSA-N	528.953	3.004	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104607714	NFLGVIVOPDAMAS-RRPNLBNLSA-N	561.635	3.433	0	1	KGAF	
COc1ccccc1CCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2cc(OC)c(OC)c(OC)c2)n1	105171909	XFQVQPYWYMALCD-UHFFFAOYSA-N	549.628	3.137	0	1	KGAF	
CC[C@H]1OC(=O)/C(C)=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)[C@@H]2NN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C	169358779	PXOWTSULLNXFCM-LXSOLBQBSA-N	595.778	3.249	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	169359311	YGRHVRGPDQTMER-ZMJRTYMJSA-N	803.088	3.071	0	1	KGAF	
CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@]2(O)[C@@H](OC)CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132	195502270	LJUNDBXGQFYTAM-HNEOCMPFSA-N	573.429	3.499	0	1	KGAF	
COc1cc(C(=O)OC[C@@H]2Cc3cc(OC)c(O)c(OC)c3[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O	195851842	IJMHQVJGUDNULH-CCPPOHBSSA-N	942.917	3.036	0	1	KGAF	
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCCCCOc3ccc(C4CNC4)cc3C(=O)N2)CC1	205123635	AHMOZPALEOADJV-QFIPXVFZSA-N	509.006	3.092	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O	238784729	JLOITWJNBYVRLW-MMKBNWSDSA-N	710.729	3.114	0	1	KGAF	
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	254094432	VPUNMTHWNSJUOG-CVVGYCARSA-N	534.690	3.110	0	1	KGAF	
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)[C@@H]1OC(C)=O	254224076	NDYRYWNRTMVRTQ-QENXHYHDSA-N	526.567	3.154	0	1	KGAF	
C[C@@]1(c2cccc(SC(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288041	DIOJUHIJHMYVIX-OQTUKKHTSA-N	636.597	3.423	0	1	KGAF	
CCc1sc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Br	587315867	TWZLYHSLDHBGOC-LMIYGUGESA-N	635.485	3.024	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(-c4ccsc4)cs2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587320039	YBERYRJPGILONE-FHYWUJKBSA-N	610.662	3.427	0	1	KGAF	
O=C1c2ccc(O)cc2O[C@@]2(C(c3ccc(O)cc3)=COc3c2ccc(O)c3[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1c1ccc(F)cc1	587360742	PJHLBVGKZRDOFY-WFZXXCQQSA-N	644.604	3.145	0	1	KGAF	
COc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)cn2)cc1	653861901	YXHYDOJGRZNJDY-XBXARRHUSA-N	568.638	3.498	0	1	KGAF	
O=C(C[C@]1(C(F)(F)F)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21)c1ccc2c(c1)OCO2	963705284	QTEVKYOFOQBRBG-VPYPWEPUSA-N	570.520	3.478	0	1	KGAF	
COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(N(C)C)c2)CC[C@]314	1772607379	GRQRWJHXKUVYOW-YFPDCMQASA-N	619.740	3.438	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(NCCO)n5)CC4)cc3n2)cc1Cl	1857617413	UEKQUHSQPTZSGN-UHFFFAOYSA-N	509.998	3.193	0	1	KGAF	
NC(=O)c1cccc2c1N=C(N1CCCc3c[nH]nc3C1)N[C@@H]2NCc1c(F)cccc1C(F)(F)F	1857643246	ZOFQSIGPSBCLDD-QFIPXVFZSA-N	501.488	3.494	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)c2c(C)nn(C)c2Cl)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	1857649406	PTUOKVSSERLULH-OHLRHLMYSA-N	962.664	3.440	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H]1CCC(=O)N1)C(C)C	1857769000	MIXLPSJBAQZBDT-ZHQSNULCSA-N	656.824	3.308	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCCCOC	2356761567	OPGBRKUVCJTXEJ-UNNDNGOYSA-N	502.615	3.321	0	1	KGAF	
CCCCNC(=O)OC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1	3914863	KFLCKESTWZJUOI-NRFANRHFSA-N	603.669	3.231	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)C1CNC1	13587810	KHNQSRNCDZKWEG-XMMPIXPASA-N	513.086	3.068	0	1	KGAF	
COc1ccc(-c2cncc([C@@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1	13803185	VXMVUSYMRFXJMC-ATIYNZHBSA-N	522.646	3.408	0	1	KGAF	
O=C(O)C[C@H](NC(=O)[C@H]1CCCCN1C(=O)C(=O)Nc1cccc2ccccc12)C(=O)COc1c(F)c(F)cc(F)c1F	26578796	DEKRIRSMDRGJRU-LEWJYISDSA-N	603.525	3.323	0	1	KGAF	
Cc1c2c(n3c1CCN(C(=O)C1(N)CC1)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O	72177097	RENRGENBCMHTBB-AEFFLSMTSA-N	505.663	3.352	0	1	KGAF	
C/C=C(\CCO)C(=O)O[C@]1(C)CC=C[C@@H](c2cc(N)ncc2CC(=O)N2CC(CNC)C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2	85594617	ITKORTGGGKCJGF-QCHXHFFFSA-N	628.726	3.039	0	1	KGAF	biogenic,in-vitro
COc1cc([C@H](CCCO)CC(=O)C[C@@H](CCc2ccc(O)c(OCCO)c2)OC(C)=O)ccc1O	85595838	IPVHJSIDJUSMQF-NFBKMPQASA-N	504.576	3.247	0	1	KGAF	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	95544623	KXBAFTSUYUODDI-VCVYQWHSSA-N	813.938	3.467	0	1	KGAF	
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc2ncsc2c1	95552844	CNYNOTFCYHOHBF-DFFQVNEFSA-N	588.752	3.310	0	1	KGAF	in-vitro
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C	95680102	IKMKMJRWNOXTKZ-CUVVAGTFSA-N	573.691	3.366	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95845960	OXRZZFWFBJBVHG-DDFCPOBKSA-N	609.745	3.346	0	1	KGAF	
CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]21	95892344	FVXBGMBMLZPPSG-SCWSEQNSSA-N	559.538	3.076	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21	95892653	OJLJDVMGKDSXAU-LJGDZFJRSA-N	548.665	3.454	0	1	KGAF	
CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCCN2CCN(S(C)(=O)=O)CC2)c2ccccc21	101514824	ZHTVCYAAJGXYQW-QEIWAGNOSA-N	558.793	3.480	0	1	KGAF	
COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2nc(C)c3c(c2c1)C(=O)[C@@H](c1c(C)nn(C)c1C)C3=O	103292134	WABPFTQCKJZJIN-GJZUVCINSA-N	560.632	3.119	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104390203	URXPZUHKAGUVHI-JWQCQUIFSA-N	608.802	3.084	0	1	KGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	104470347	JFNVAGHTXMYWQH-YAGIVJMPSA-N	540.657	3.435	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	104542874	YSWORSGLIAKKMX-BJKOFHAPSA-N	541.645	3.075	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCOc3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621261	QQUZJQSDCYVRTR-VSGBNLITSA-N	561.635	3.303	0	1	KGAF	
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	105470856	HKBCLKRVQCJQGZ-PLEXUXQXSA-N	616.763	3.393	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ccn2)C1	150150156	CXHULVDMUOOGDN-YOTNXROXSA-N	508.585	3.232	0	1	KGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCO)CC3)c2)n1	169310618	BKFLJXMODULWTK-UHFFFAOYSA-N	625.174	3.365	0	1	KGAF	
COC(=O)c1ccc([C@@H]2SCC(=O)N2c2ccc(N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)cn2)c(OC)c1	169335142	CVUKWVXTNYSYKU-MHZLTWQESA-N	598.703	3.175	0	1	KGAF	
CO[C@H]1/C=C/C=C(/C)C(=O)Nc2cc(O)c(N)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O	169350233	OLZVLNRBIKBPIX-GSYAFZLWSA-N	547.649	3.141	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@H](C)C(=O)Oc3ccccc3)Oc3ccccc3)O2)c(=O)nc1O	299806577	JESUGKJWOCLEPF-HJPADMSYSA-N	527.470	3.498	0	1	KGAF	
CN(CCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1)c1ccccc1	299877612	HOZNOENXIMARJS-XNMGPUDCSA-N	501.631	3.352	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	299882867	QKYVWGFLSCFKRV-FCEKVYKBSA-N	553.700	3.445	0	1	KGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3c(Br)ccnc3[nH]2)c1F)N1CCOCC1	587136375	DVONPJCHTKZYDC-UHFFFAOYSA-N	520.178	3.310	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(C(=O)O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205546	RXDIAMHVIDZZON-RVLLUPRFSA-N	575.622	3.283	0	1	KGAF	
CN(C)/C=C/[C@@]1(c2cc(Cl)cc(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286626	RUJNUJQOVJYEOE-VEEIUVHJSA-N	660.503	3.174	0	1	KGAF	
Cc1nn(-c2cccc(Cl)c2)c(Cl)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289240	DGVTWVMPXIQJKT-XYYPOZJQSA-N	671.486	3.438	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCc1ccccc1F	587292920	DYCQSAUUOWFHPL-NVGCTPTOSA-N	676.646	3.364	0	1	KGAF	
CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC(=O)Nc1ccccc1	587295229	KOSLOTOXTRVWFR-DZZZIPSPSA-N	715.708	3.053	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2ccc4ccccc4n2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587301507	IFCFXLOFQLVHGK-FDGFROHRSA-N	649.652	3.388	0	1	KGAF	
Cc1ccc([C@H](O)[C@@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587315730	HWXZJSXAZBDXLI-QKUMUREESA-N	656.684	3.142	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCC[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3ccccc32)cc1	587316957	YKUVXBGOSIHTIJ-VVUPHFFYSA-N	731.776	3.089	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(N[C@H]3[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@@]3(O)COC(=O)c3c(C)cccc3O)c1)CC2=O	587472186	YOWVOCAPRPIRDX-IGSINQDRSA-N	734.847	3.091	0	1	KGAF	
CCN1C=C(C(=O)NCCCCCC(=O)O)[C@]2(NC[C@H]3CC(=O)N(C)c4cccc2c43)c2cc3c(cc21)OCO3	963020254	DWQAIVVZLZAERA-VPTFNQTCSA-N	546.624	3.197	0	1	KGAF	
COc1cc(/C=C/C(=O)OCCCN(C)CCCOC(=O)c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC	1857759427	QRCBXOAAGACETQ-BQYQJAHWSA-N	571.579	3.355	0	1	KGAF	
CS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)c(Cl)c1	1857759951	XAIIHYOEPRYKDR-UHFFFAOYSA-N	558.060	3.126	0	1	KGAF	
CC(=O)NCCS[C@@H]1CC(=O)[C@H](O)CCC(C)=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C1=O	2356326430	XEUIJZSFKASMIJ-IIMADJJSSA-N	518.720	3.213	0	1	KGAF	
C[C@H](CO)CCC[C@@H](C)[C@@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356459739	XKKUSYWDICPRRU-UBLVNMBASA-N	532.740	3.325	0	1	KGAF	
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	2356535437	ZFYQFOFZYGNTPC-GNLZIIPMSA-N	605.688	3.229	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)CC[C@](C)(O)[C@@]13OC(C)(C)[C@@H](C[C@H]2OC(=O)C=Cc1ccccc1)[C@@H]3OC(C)=O	2356567006	CQQZBDQIENVBPF-RCYMFWOCSA-N	558.624	3.137	0	1	KGAF	
COC(=O)[C@H](C)NC(=O)[C@@H](CCSC)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356609968	QKYMKDOHBLWSEL-POCHDABASA-N	601.722	3.074	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](C(C)=O)CC[C@@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1O	2356613815	YYCTZBHRECJQGA-JYWQCQGJSA-N	796.992	3.177	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O)CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	2356655063	WDMVDZAINQLOMZ-ZCHFWNTISA-N	869.099	3.092	0	1	KGAF	
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)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1O	2356662083	BPRNBIVVHNFCPZ-WSXGYCKHSA-N	634.851	3.463	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@]34O[C@@]2(O)[C@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	2356672219	AOUYWWJPLUTFAB-UMDRLTMQSA-N	586.634	3.396	0	1	KGAF	
O=S(=O)(N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12)c1ccc2ccccc2c1	2356822578	FWYYKAAAOFCVIM-ZGFBMJKBSA-N	506.559	3.361	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@@H](C(=O)N(C)[C@@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	2356859369	STTODQHZXYULQB-ZHZIUAKUSA-N	772.089	3.320	0	1	KGAF	
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1)C(=O)OC(C)(C)C	15953063	KWDSLMDPNAKHHS-IBGZPJMESA-N	529.638	3.475	0	3	KGAF	
CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	789522	GRISERGMSZFRIY-DNQXCXABSA-N	569.772	3.430	0	1	KGAF	
CCN(CC)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O	26000889	DQNZNDKDCJZRKQ-INIZCTEOSA-N	505.358	3.191	0	1	KGAF	
CC(=O)N1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1	27213745	YQAKIVVLZWIJRY-MHZLTWQESA-N	644.238	3.104	0	1	KGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	28005074	CFADQZMIUQTSPC-WKAQUBQDSA-N	686.753	3.271	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@@H]2CCCC[C@H]2n2cncn2)CC1)[C@H]1Cc2ccccc2CN1	28379401	OUXUPILGGCGFJJ-CXDXLJMYSA-N	576.145	3.001	0	1	KGAF	
COc1cc2[nH]c3ncnc(N4CCN(C(=S)NCc5ccc6c(c5)OCO6)CC4)c3c2cc1OC	34417720	YVWCAAQIEDOOLZ-UHFFFAOYSA-N	506.588	3.054	0	1	KGAF	
O=C(O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OC2CCCCC2)CC1	45355930	ZSMDUIAZQCUKBJ-DEOSSOPVSA-N	522.602	3.325	0	1	KGAF	
Nc1nc([C@H]2c3[nH]c(N)nc3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1	49808272	ZPPBXYMLLGMARQ-FUXNSRLFSA-N	699.206	3.021	0	1	KGAF	
COc1c(C)c(OC)c(OC)c2c1C[C@H]1[C@@H](O)N(C(=O)OC(C)C)CC(=O)N1[C@H]2COCc1ccccc1	49877711	LOWICNKGXCIMTI-NOMHHCBYSA-N	528.602	3.211	0	1	KGAF	
CN1C(=O)N(C[C@@H](O)CN2CCN(c3ccccc3F)CC2)C(c2ccccc2)(c2ccccc2)C1=O	64540996	ZTMOGXXMLUCQMX-DEOSSOPVSA-N	502.590	3.146	0	1	KGAF	
O=C1c2cc(CCN3CCC(Cc4ccc(Br)c(OCCO)c4)CC3)ccc2OC[C@H]1O	68251392	ACJLTODAAAIJTN-JOCHJYFZSA-N	504.421	3.253	0	1	KGAF	
CNc1nc(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	72126073	FXRPWTYWNRXKIV-MWPHEXKPSA-N	657.665	3.384	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5CNC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1	72171742	DCWJROSCKVAJFZ-XSBVVTFOSA-N	546.576	3.110	0	1	KGAF	
NCCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1	82085051	ZNYZAKCHVCTAGB-SFHVURJKSA-N	500.577	3.100	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C	82236821	NNHDCVWGZLWTKI-VOQZNFBZSA-N	525.115	3.108	0	1	KGAF	
CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@@]12O	85771042	NXDYHYDLOHUSEW-ADVFNNNWSA-N	510.627	3.095	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N	95546280	ROYKKXNENWERFL-ZJEVERBASA-N	766.985	3.361	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95709156	CFOMXGLRUGTVCI-OUDXUNEISA-N	518.614	3.073	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95820502	VCXGROJQVVTXEO-XHNVNVPESA-N	581.135	3.340	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95855200	SBBCZPBEKAUNBW-UDCNLSRBSA-N	590.743	3.280	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1	95861874	CRZXXDMUCPCWOP-ZTNZZFSWSA-N	583.693	3.331	0	1	KGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1	95886684	NECOSCBZKAAWKZ-ZSLRCHCDSA-N	550.677	3.358	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C(=O)[C@H](N)Cc1ccccc1)C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CCCCNC(=O)OCc1ccccc1	96130847	GPFVOPSFMYGAFL-LNLXGNHNSA-N	827.936	3.439	0	1	KGAF	
C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2ccc(S(C)(=O)=O)cc2)C1=O	96273484	ZXZJFGQRKPLLST-XHCCPWGMSA-N	506.580	3.428	0	1	KGAF	
CCOc1c(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c(=O)c1=O	100727638	UZSUXZOZUQUKAZ-HJOGWXRNSA-N	614.740	3.023	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@H]1C)OCO3	101624506	JXMLIDFLHAGBOD-AKVMUQAXSA-N	516.543	3.193	0	1	KGAF	
CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]2C3CCC(CC3)[C@@H]21	102024674	HRDGQOZZSBFFNJ-SUNZTYGSSA-N	536.676	3.076	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	104484310	GDHOTVGVWLQGLP-NQXHXMBISA-N	505.615	3.022	0	1	KGAF	
O=C(N[C@@H](CSCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(Nc2ccccc2)n1	104962066	SVIVQFAYYYMSPJ-VWLOTQADSA-N	569.753	3.384	0	1	KGAF	
Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1Nc1ncnc2cnc(N3CCNCC3)nc12	148251250	XMKJEGWGXVQVRE-UHFFFAOYSA-N	516.513	3.004	0	1	KGAF	
COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2ccc(F)c(NS(C)(=O)=O)c2F)n1	148385071	SJTRSVMDXLVDFY-ZDUSSCGKSA-N	523.566	3.394	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349318	ZZWUQYGFPYGYRB-HFFOSFJBSA-N	798.933	3.248	0	1	KGAF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(C(=O)[C@H](C2CCC2)C(F)(F)F)CC1	219778262	CXAHWXIHALQPSC-SFHVURJKSA-N	507.492	3.470	0	1	KGAF	
COc1cc2c(cc1OC(C)=O)[C@@H]1c3cc(OC(C)=O)c(OC(C)=O)cc3C(=O)[C@H](C2)[C@@H]1COC(C)=O	238730937	KELYKXIEBFGAKA-BNIKKZEQSA-N	510.495	3.151	0	1	KGAF	
CC(C)CNC(=O)[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N(C)[C@@H](C)c2ccccc2)c1)[C@H](C)O	473224165	RLSADXVPOTXGOV-CSHHSCGCSA-N	602.776	3.333	0	1	KGAF	
O=C(c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1)N1CCN(CCO)CC1	587025271	GJIKKEZQROBCHN-OPXMRZJTSA-N	521.687	3.449	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCc1cccc(F)c1	587293126	FFLXMLIKZUETMN-NVGCTPTOSA-N	676.646	3.364	0	1	KGAF	
COc1cccc(COc2cccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587307725	OYXUEUCLFUYAOE-BGQHGEOJSA-N	658.656	3.225	0	1	KGAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc4c(c1)OCCOCCOCCOCCOCCO4)[C@@H](C2)C3=O	587452720	KUYGFMZKWAPASV-DWACAAAGSA-N	514.571	3.196	0	1	KGAF	
CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587840461	LIDAURLJSLSQBB-VOIUYBSRSA-N	555.466	3.340	0	1	KGAF	
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C4[C@H](C(=O)O)[C@H]4C(=O)O)[nH]c3cc21	587970957	PKUGLFUKNSJJKF-DQEYMECFSA-N	584.493	3.480	0	1	KGAF	
O=c1nc(O)c(F)cn1[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)(NCc2ccccc2)OCc2ccccc2F)O1	653875502	BHLVQDNDIBSPCF-FESXGPQGSA-N	523.429	3.007	0	1	KGAF	
CC(C)C[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1772639309	CLSFYQHIABHVHP-RRPNLBNLSA-N	548.728	3.289	0	1	KGAF	
CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)N[C@H](C(=O)NCCN(Cc2ccccn2)Cc2ccccn2)c2ccccc2)CC[C@@H]1CNC(=O)c1ccccc1	1772644815	YEVVNGCYGSNANK-JMGPKLEYSA-N	801.993	3.135	0	1	KGAF	
CC(C)[C@@H]1Oc2ccc(cc2)C=CNC(=O)[C@H]([C@H](O)c2ccccc2)NC(=O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C	2356535399	YCOHIMQJGPGODE-ALQXIODZSA-N	584.717	3.067	0	1	KGAF	
CCCCC[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)c1ccccc1	2356561493	FTJJUOYUUFABMY-NETVPUNDSA-N	554.596	3.358	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](OC(C)=O)[C@H](C)O[C@H](Oc3c(C(C)C)ccc(C)c3O)[C@@H]2OC(=O)C(C)=CC)[C@H](O)[C@@H]1O	2356585501	RQUPIDWROZESMI-WRPNFXFFSA-N	664.745	3.487	0	1	KGAF	
CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C[C@@H](O)[C@@]5(C)[C@H]4CC[C@]32C)C1	2356648226	SOEBXBQCTCBBNC-PDZNGRMASA-N	604.781	3.009	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccccc2)NC(=O)CN(C)C(=O)[C@@H](CCc2ccc(O)c(Cl)c2)NC1=O	2356839415	LUFQICSUKUWVRP-NRTPHREPSA-N	876.452	3.234	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H](CC(=O)O)CC1=C[C](N)NC=C1	2356847340	QEWKLDAKXKHTCV-OBIAOSMMSA-N	684.807	3.267	0	1	KGAF	
CCc1cc(O)cc(C2(Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@](O)(C[C@@H]5CNCN5)[C@@H](O)[C@H]4O)cc4oc(-c5ccc(OCCc6ccc(N)[nH]6)cc5)cc(=O)c4c3O)CCCC2)c1	2356868965	XGMKQCYYTQOYOV-WCNACJKLSA-N	842.899	3.364	0	1	KGAF	
CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1	95570344	WCDJANIYZPWHEY-HHHXNRCGSA-N	582.727	3.082	0	3	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(N)=O	3926753	KHDJJHQOPWRTEH-SGHQFWFTSA-N	616.759	3.265	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC	4210080	OGBLKQQHYPHKDB-QFUCXCTJSA-N	501.967	3.243	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N[C@H](CO)c4ccccc4)cc3)cc2n(CCC)c1=O	13678886	QEQAXSIWNYJIDR-HSZRJFAPSA-N	504.587	3.207	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCCS(=O)(=O)C1	14943040	WKVRBPOPJCYCGY-HBEKHWMPSA-N	577.788	3.057	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2cccc(C(F)(F)F)c2)no1	14944798	LTKNHLFBZVXJTB-DJJJIMSYSA-N	556.434	3.075	0	1	KGAF	
CC(C)(C)NC(=O)N(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	26291161	ZCYWJXRPVCVWED-AWCRTANDSA-N	617.747	3.256	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O	28640843	SXVQHMQIOWPLNI-CNXZJCAJSA-N	613.844	3.145	0	1	KGAF	
CCN(CCO)CCCOc1cc2cnnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC	29041240	DXGPRHXYKAXVHJ-UHFFFAOYSA-N	537.596	3.439	0	1	KGAF	
COc1ccc(CN[C@@H]2C[C@@H](N(C)C)CC[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	40935694	IUSFFNDPSOJVFY-MDNUFGMLSA-N	506.569	3.201	0	1	KGAF	
CCCCC(=O)N1CCC(CCN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1	49067584	XSEMBRYPYCMYFF-JOCHJYFZSA-N	510.601	3.445	0	1	KGAF	
CCOC(=O)CNC(=O)C(=O)[C@@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1cc(OC)ccc1OC	49777143	FBZDIJSVLXCMSI-SFYTXEDGSA-N	651.757	3.122	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1	66112878	UODVLRWEGIIIKS-CVWSBMTFSA-N	607.580	3.104	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(F)cc1)C(=O)c1ccccc1	82196649	UMVAKAUZCNROTQ-KAYWLYCHSA-N	517.601	3.443	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82200091	HAJHZOYYTJVUBV-CLJLJLNGSA-N	509.647	3.302	0	1	KGAF	
CC(C)(C)OP(=O)(OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O)OC(C)(C)C	95598149	NWNDBWWLMUYTSG-WZLQLAOSSA-N	503.924	3.100	0	1	KGAF	
CC(C)CC[C@@H]1CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O	100095175	DBZZSGYNYUOAMB-OAHLLOKOSA-N	524.665	3.220	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CON1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	101248628	ASYDZESOXVSRHJ-XSAAJHIVSA-N	587.673	3.363	0	1	KGAF	
NCCN(CCO)CCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1	104963644	KPEOBRYWWMOBAX-VWLOTQADSA-N	632.183	3.455	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@@H](NC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)[C@@H](C)O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	150561736	XJXOJWMYJAJDKH-NPAPEKQZSA-N	698.746	3.073	0	1	KGAF	
COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1	238758905	HCAACQQXSMJKAH-MBVZRNEWSA-N	728.659	3.213	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc4cc(F)c(F)cc4nc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292399	GAWZVXPUXOMZOZ-QULIRHMPSA-N	643.979	3.117	0	1	KGAF	
CC(C)[C@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587301854	RTNSHGNWSOTQBL-AFWFBQMRSA-N	691.730	3.092	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1ccccc1OC	587304974	CFDGRRJBQRFBKP-FBYUKEOBSA-N	688.682	3.233	0	1	KGAF	
COc1ccccc1-c1cccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587307426	MQEOJTLQYIKSEO-XJSBJYOESA-N	628.630	3.313	0	1	KGAF	
C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317580	VWIGLUODTGJLSU-VGDDDDSXSA-N	702.709	3.107	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC2(c4ccccc4Sc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587323726	SQFDPLOMODHVLK-GDMSIXAFSA-N	628.655	3.304	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)N[C@H](C)Cc2ccc(F)c(Br)c21)C(C)C	587716964	KKHSSRGZWRGIAW-BEQOWDJPSA-N	824.717	3.229	0	1	KGAF	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1	587953644	PCCAUAMVQURXFS-VXKWHMMOSA-N	537.550	3.035	0	1	KGAF	
Cc1c(-n2c(SC[C@@H]3NC(=O)[C@@H]4[C@H](N3)S[C@@H](C)[C@@H]4C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C	618012420	GKLNFBSURYFZLD-DHDKLILCSA-N	562.721	3.035	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(CC1CCOCC1)c1ccccc1	961950120	LKUQKBGDRBBQPG-NGCAANIMSA-N	555.675	3.439	0	1	KGAF	
O=C1C[C@H](c2ccc(F)cc2)C[C@]2(c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)[C@@H]1[C@H]1NCCc2ccccc21	963201462	GQBZTXROEGDQJE-CHGDWOQBSA-N	553.638	3.152	0	1	KGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3ccsc3)(c3ccc(Br)c(F)c3)N2C(=O)[C@@H]2CCCN12	963212065	CRBURLKVUHYIAA-SPEDKVCISA-N	501.381	3.423	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)n2ccnc2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]12C	1772605429	DTDXPAJUHAAOGP-HAOAXUGASA-N	710.866	3.047	0	1	KGAF	
CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]1[C@H](C[C@H]23)[C@@]1(OC)[C@@H](O)[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1	1857607568	KPTNRQHTYPXDIG-SHKKVTAJSA-N	555.712	3.021	0	1	KGAF	
O=C1CCc2cc3cc(c2N1CCCN1CCOCC1)OCC=CCO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3	1857743903	JJAULVYQLOLUDN-ZEQRLZLVSA-N	624.142	3.033	0	1	KGAF	
C[C@H]1c2[nH][nH]c(=N)c2CN1C1=Nc2c(C(N)=O)cccc2[C@H](NCc2c(F)cccc2C(F)(F)F)N1	1857757016	LOLKBNABSLFTMM-CHNSCGDPSA-N	502.476	3.035	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O	2356293934	MPIISFKVWZHPPD-KSKJNBMISA-N	698.858	3.033	0	1	KGAF	
C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@]2(C)Cc3sc(CS(=O)(=O)C(C)(C)C)nc3[C@H](C)[C@@H]2[C@H]1O	2356499380	CNJMNDHEZPKTRY-YWAPJIMPSA-N	525.781	3.320	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)NCCn3cccn3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	2356500916	GPJIZSHIGMZKPJ-NEKDWFFYSA-N	577.682	3.312	0	1	KGAF	
CC1=CC=CC=CC=CC=CC[C@H]2C[C@H](O)C[C@@](O)(C[C@H](O)C[C@H](O)C=CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@@H](C(C)C)OC1=O)O2	2356603324	GNBZLAGSSMIGCG-KGSLIHCTSA-N	692.887	3.056	0	1	KGAF	
CC=C(C)[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)OC(=O)C(C)=CC[C@@H](O)[C@H]1C	2356784191	NOJSWHRVVVMCLD-VBBHDQKSSA-N	826.045	3.238	0	1	KGAF	
CO[C@H]1CO[C@@H](O[C@H]2[C@@H](O[C@@H](CC[C@H](C)[C@@H]3C[C@H](O)[C@@]4(C)[C@@H]5C[C@H](O)[C@@]6(C)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C(C)C)O[C@@H](CO)[C@@H]2O)[C@H](OC)[C@H]1O	2356800046	PPUREJPCNIYHQD-WHFYOOQNSA-N	757.015	3.396	0	1	KGAF	
C[C@H](CCC(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356854672	RREHMGJXGBNQTM-PBBMWKROSA-N	520.711	3.228	0	1	KGAF	
CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O	66167208	RNGBIRVCMGFLJR-VRORJFDCSA-N	542.673	3.246	0	3	KGAF	
COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2	95600295	ZPXMNRMWTMGUQM-NGOKVRLYSA-N	523.586	3.213	0	3	KGAF	
COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)cc1	758329	LWKOCGNVLRHRMU-IBVKSMDESA-N	508.663	3.370	0	1	KGAF	
CC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C	14946641	QOXMLUHTRMYNKF-FRXPANAUSA-N	587.717	3.484	0	1	KGAF	
Cc1cccc2c1[C@]1([C@@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1N2	27207817	BBOVGJPWQAJNJG-VLUIRCPQSA-N	678.793	3.358	0	1	KGAF	
N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCc2cc(O)ccc2C1	29392075	APXQNCYYJXLPGT-AREMUKBSSA-N	513.642	3.247	0	1	KGAF	
CCOC(=O)[C@H](C(=O)Nc1ccc2c(c1)O[C@H](OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1	40393894	ICIKGKFLXMVVPA-FIPFOOKPSA-N	516.554	3.154	0	1	KGAF	
O=C(OCOP(=O)(CCN1CCCNc2c1c(=O)c2=O)OCOC(=O)C1CCCCC1)C1CCCCC1	44431084	ZTSIPVVASVUMQK-UHFFFAOYSA-N	540.550	3.293	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](C[C@H]1C=NC=N1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CCO	49672491	KLRKDOAZOTXYQB-QDXXISHVSA-N	629.758	3.308	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(Cc2ccccc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49777620	RFCMYTDVCYEQMA-LFGITCQGSA-N	621.823	3.468	0	1	KGAF	
CC(C)NC[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(C(C)C)cn3CCS(=O)(=O)N2C	52996231	CGKMFGSYSCZAQE-AOYPEHQESA-N	526.703	3.244	0	1	KGAF	
CN1CCN(c2cc(N3CCN(C)CC3)nc(N3CCc4c([nH]c5ccccc45)[C@@H]3c3ccc4c(c3)OCO4)n2)CC1	64633600	JNRXLWVALXBKDQ-HKBQPEDESA-N	566.710	3.342	0	1	KGAF	
CNC(=O)CNC(=O)[C@@H](Cc1ccc(NC(=O)CCCCC(C)=O)cc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C	82175291	QKYMZJRKURWQMC-FQLXRVMXSA-N	695.814	3.081	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82200155	ZDNVROLUYFRTOH-YADHBBJMSA-N	528.583	3.415	0	1	KGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1	82214244	KRAMFIYBOAFHBO-YQMLIHRVSA-N	512.603	3.490	0	1	KGAF	
COC(=O)c1ccccc1NC(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCN(c4cccc(C)n4)CC3)C2)CC1	89454837	VUVBXTJAHRBGCS-HSZRJFAPSA-N	548.688	3.234	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95709151	CFOMXGLRUGTVCI-XMERXJNXSA-N	518.614	3.073	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95776225	SFUGSXPFEQWGAS-AOHZZOSCSA-N	721.899	3.346	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)NC(C)C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95833603	WIRBBZYHXKWEBD-DCLXLUIPSA-N	546.690	3.066	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1	95857194	XVYOOKZSJKWNFH-BURCIIJTSA-N	599.692	3.456	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1	95859769	JAQAZMIPBREYNO-YOSAUDMPSA-N	514.671	3.264	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@@H](CO)[C@H]2O3)c1	95900503	GERXZWRQFCUSQI-FMWRLIIDSA-N	556.612	3.336	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	96927310	VUBCDVLKKVVOTB-YRTAIYLOSA-N	634.851	3.463	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](CCCCN)C(=O)N2	104338591	JUCJUMUZJMIKAN-CYTLCNBWSA-N	643.785	3.245	0	1	KGAF	
COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1	104487243	JZWUSHPWDTXSJP-VSGBNLITSA-N	559.663	3.321	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1	104577163	HBORJXXFCJYCBD-KKUQBAQOSA-N	570.731	3.451	0	1	KGAF	
COc1cc2nc(NCCCCNC(=O)c3ccc4[nH]nnc4c3)nc(NCCCn3ccnc3)c2cc1OC	105119238	WNGGRFKYWYCMCC-UHFFFAOYSA-N	544.620	3.239	0	1	KGAF	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnn(CCN5CCOCC5)c4)cc23)c1F	113506479	WVKYVQYCMOBCFY-UHFFFAOYSA-N	558.611	3.420	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)C1	118803287	UDQGRPPPPIRJIS-UHFFFAOYSA-N	502.529	3.329	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)C1	118805762	KFPMZDVXEHVPEQ-UHFFFAOYSA-N	520.519	3.468	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	165666365	IAMGHHWAHBPUMU-IPGTZRFSSA-N	675.893	3.447	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3/C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@H](O)[C@@H](c1ccccc1)N(C)C	169372591	BAMOWEPNOWRITR-YBYOWLDBSA-N	683.795	3.390	0	1	KGAF	
COc1cc(-c2noc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)ccc1Br	221681105	UFWGCYQKPCABFB-MISXGVKJSA-N	505.329	3.177	0	1	KGAF	
C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(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@]3(C)[C@H]21	299808149	RQTXEZTYXQREQG-GKFMYGBFSA-N	620.824	3.121	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1	299826832	MULWYLFLHDMZRF-WROKOTTESA-N	761.965	3.208	0	1	KGAF	
CCN1C[C@@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@@]34[C@H]1[C@@H](C[C@H]32)[C@]12C[C@H](OC)[C@H]3C[C@H]4[C@@]1(OCO2)[C@@H]3OC	504174916	PIUDCIPLFBTYSP-PWWNIMGYSA-N	596.721	3.241	0	1	KGAF	biogenic
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cc(S(N)(=O)=O)ccc5F)[nH]c4c3)cc2)CC1	587141521	RTPXACTVRFFSRH-UHFFFAOYSA-N	536.633	3.059	0	1	KGAF	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(=O)(=O)N(C)C)cc4[nH]2)cn3C2CC2)CC1	587172675	JUYWUTYRQHVXEH-UHFFFAOYSA-N	538.649	3.411	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)OC)c(OC)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204986	MVKHVFZHWCHEFM-MDAVLULVSA-N	619.675	3.380	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccc(CC(=O)O)c(N)c5)[nH]c4c3)cc2)CC1	587249018	FFYCLZZFYNAODP-UHFFFAOYSA-N	512.614	3.481	0	1	KGAF	
CCCCCc1c(CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)[nH]c2ccc(S(C)(=O)=O)cc12	587650757	SREFSDZLAFZYAG-ANAAZVBTSA-N	552.734	3.240	0	1	KGAF	
COc1ccc([C@@H]2C(=O)Oc3cc(O)ccc3[C@]23c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N3C(C)=O)cc1	961784588	OITFFPYRRBDHEF-YHLBNOBUSA-N	635.673	3.039	0	1	KGAF	
NC(=O)[C@H](c1ccccc1)c1ccc([C@]2(c3ccccc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963221045	VTAANIXQTJYCEO-QAZWXMQQSA-N	531.616	3.077	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOCCCCCNC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O	1772573327	YCMXMAPWXYABMC-ZTCOLXNVSA-N	535.129	3.117	0	1	KGAF	
CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCc1nc2ccccc2s1)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc2ccc3c(CC(N)=O)cc(=O)oc3c2)C[C@@H]2CCCC[C@@H]21	1857560826	GUAUVZBKZYTPOC-FHBIXZQZSA-N	945.116	3.368	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2C=CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	1857743603	YAIAWMFLZPVXBW-NPLHHVMXSA-N	518.702	3.341	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)O[C@@H](c2cccc(Cl)c2)CCCCCNC(=O)CC[C@@H](C(=O)C(=O)NC2CC2)NC1=O	1857743815	FWRZYYLGXKAJNK-RJGXRXQPSA-N	563.095	3.325	0	1	KGAF	
CC(C)C[C@H](O)[C@@]1(O)[C@H](OCCc2ccccc2)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@@H](COC(=O)CC(=O)O)[C@H]1O	2356297251	QQEOPSGSPDSSIV-XDZMOOTFSA-N	692.714	3.414	0	1	KGAF	
CC=C(C)C(=O)OC(C)(C)[C@@]1(Cc2cc(=N)[nH]cc2CC(=O)N2CC(CNC)C2)Cc2cc3ccc(=O)oc3cc2O1	2356297747	XYBNSKHUVIZBOE-JGCGQSQUSA-N	574.678	3.025	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356688301	VABCJXJBSCOYDW-KEKNZTIFSA-N	520.674	3.037	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](CCCCCCCCC(C)C)OC1=O	2356803637	XHHJAKOHAZAXSJ-UKGFDJKHSA-N	754.023	3.014	0	1	KGAF	
CCc1nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(C)C(=O)c1cccc(OC)c1	61908886	KMPFROYUEILBMQ-UHFFFAOYSA-N	515.570	3.373	0	3	KGAF	
CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1	95569842	ZMAFFBNMVDIYOB-GDLZYMKVSA-N	611.765	3.179	0	3	KGAF	
CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3C[C@H]2CCCCO2)cc1	13554308	LRVXNXYYGBFKFM-OAQYLSRUSA-N	505.550	3.192	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C	14881281	QKPXPZYQPBWDHS-MCJAPYMPSA-N	534.701	3.368	0	1	KGAF	in-vivo
COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1Br	29415822	HZMWOBKENUFMCQ-XCSZKISXSA-N	623.191	3.178	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C/C(=O)OC)C[C@@H](C)[C@H]1C)OCO3	40938955	WZHLOZOCPVZWTE-CLZNUGRCSA-N	514.527	3.113	0	1	KGAF	
CCC[C@H]1C(=O)N([C@H](CCC(=O)OC)Sc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)S(=O)(=O)N1C	44416846	KGAVERGGIXOHFH-SFTDATJTSA-N	563.654	3.196	0	1	KGAF	
CC(=O)N1[C@H]2CC[C@@H]1CN(C(=O)OC1([C@H]3CO[C@@H](C)[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2	49679228	BCZUKWJVRHFSHF-RLZGZKAYSA-N	552.093	3.261	0	1	KGAF	
O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(CO)CO)NS(=O)(=O)c1ccc(F)c(F)c1	49793449	KBUBEMMWUGUSKZ-JLHYYAGUSA-N	578.593	3.406	0	1	KGAF	
CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	82182271	CBYJZHZJKMJDDN-GMAHTHKFSA-N	500.640	3.242	0	1	KGAF	
C[C@@H]1CC[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@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2[C@@]1(C)O	85640309	RRIMLWHUVCZACL-IJUAECKASA-N	634.851	3.463	0	1	KGAF	in-man
COc1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	95606284	YFVZDSGNSVLRAX-AYXCPNKJSA-N	842.951	3.261	0	1	KGAF	
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)c4ccc(C)s4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95610180	VZTBKOYJFWIMHW-INCZJFHKSA-N	811.947	3.208	0	1	KGAF	
CN(C(=O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)CN)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O	96900039	QMFBKQDNYZRVBO-GTKRZRNESA-N	766.984	3.444	0	1	KGAF	
NC(=O)[C@@]12CC3C[C@@H](C1)[C@H](NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCCC1)[C@H](C3)C2	100066605	DGTYTWGBTCSTOI-VYOQNHHISA-N	519.612	3.332	0	1	KGAF	
COC(=O)N[C@@H](CC1CCCCC1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1	138679425	MUGPCJSECROUMS-ZCYQVOJMSA-N	554.754	3.258	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)CCCC/C=C/CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C	169350057	TYPCHVOQBNWVPM-AEZUICIKSA-N	795.923	3.228	0	1	KGAF	
Nc1cccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4cccc(N)c4)s3)s2)c1	169697821	WIBMLAIMOBXFMN-UHFFFAOYSA-N	554.727	3.435	0	1	KGAF	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)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	253648915	YKYYWGBNIULYJW-WMTXOLGESA-N	930.095	3.041	0	1	KGAF	
CCCCO[C@H]1O[C@@H](COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@@H]1OC(=O)CCCC	253851003	IAWQYZKYGRNTRW-XWLLMYTCSA-N	718.834	3.387	0	1	KGAF	
COc1cccc(OC(=O)c2ccccc2)c1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307838	ONPAZIMSRQROBP-PGZDUBDJSA-N	686.666	3.039	0	1	KGAF	
COC(=O)c1ccccc1-c1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587308854	UQHLFELGFLXAQN-KPDQASITSA-N	656.640	3.091	0	1	KGAF	
CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318794	HYUUECMALBGBAL-KXWWRCOVSA-N	724.715	3.090	0	1	KGAF	
C[C@@]1(C[C@H](c2ccccc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320105	NVZKUQQUXLEKFM-OUUPMYARSA-N	724.715	3.247	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@@H]2C=C([C@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)[C@H]3[C@H](CO[C@]31O)[C@H]2c1ccc(O)c(OC)c1	587488916	SPTWCNLADVBYPK-JNPQYIIWSA-N	658.656	3.484	0	1	KGAF	
CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O	587763156	XFCOMJSLPRTCSR-BGJPBQGDSA-N	507.356	3.394	0	1	KGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](C)([C@H](CCC(=O)OC)C(=O)OC)N2C(=O)OC(C)(C)C	962719497	TZJVAMWSPGDFNA-YKQNXRHISA-N	507.555	3.435	0	1	KGAF	
CO[C@@H]1[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C[C@H]1n1nncc1C(C)(C)O	1857608351	ZFNCHTKUIRGELS-CRKJZAJCSA-N	729.879	3.068	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@H](O)CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)O[C@@H](CO)[C@H]1OC(C)=O	2356328980	NQZJUEANUWEVDA-RQHVZRGSSA-N	967.156	3.126	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)C=Cc3ccccc3)C[C@H]3[C@@H](O)[C@@]1(O[C@]3(C)COC(=O)c1ccccc1)[C@@](C)(O)CC[C@H]2OC(C)=O	2356332379	CFCWERMAAXCFKA-FZWFWXGASA-N	636.694	3.403	0	1	KGAF	
C[C@@H](CCC[C@@H](C)C(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356390799	LUBLVJXOGCYWKT-KVKQJYRHSA-N	557.794	3.394	0	1	KGAF	
C[C@H]1O[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@@]54O)C3)O[C@@H]2C)C[C@@H](O)[C@H]1O	2356613920	CERUVRSAHAFOLZ-UZPVHNPYSA-N	634.807	3.366	0	1	KGAF	
C[C@@H]1CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C(=O)O)C=CC=CC=CC=CC=CC=CC(=O)OC1	2356672608	QVKYKUBVHVQMPF-TVRBBCNYSA-N	562.700	3.143	0	1	KGAF	
C[C@]1(CO)C[C@@H]2CCC[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5Cc5cnc[nH]5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]2(C)[C@@]13C	2356772848	KJIPCGVAGOVUBJ-PBLICOHOSA-N	854.095	3.335	0	1	KGAF	
CCOC(=O)C1=CC(=CCn2ccnc2N2CN=C3C(=O)NC(=N)N=C32)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCCCC2)O3)O1	2356813222	CELMQVJIHGRUSA-CAQRMWTPSA-N	643.701	3.131	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)C(C)=C[C@@H]2[C@H](OC(C)=O)[C@](C)(O)C[C@]2(O)C(=O)[C@H](C)C=CC(C)(C)[C@H]1OC(C)=O	2356875536	ZRBOGSQITRZXJM-UQGYCMIJSA-N	614.688	3.257	0	1	KGAF	
COc1cccc(CCN2CC[C@H]3CN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC[C@H]3CC2=O)c1OC	15672733	NWIQFCSWVBZHCW-VXKWHMMOSA-N	529.659	3.154	0	1	KGAF	biogenic
CC(C)(C)OC(=O)NCC(=O)N1CCC(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC2CCCC2)CC1	15955008	LJMIGLLGYMRVAO-XMMPIXPASA-N	539.677	3.017	0	1	KGAF	biogenic
N[C@H](Cc1cc(I)c(Oc2ccc(O)c(F)c2)c(I)c1)C(=O)O	27618838	VTISSSXXCFONHD-GFCCVEGCSA-N	543.070	3.487	0	1	KGAF	
O=C(O)CN([C@H]1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1	29125504	BLGDIJZWXSNIRG-IBGZPJMESA-N	573.052	3.372	0	1	KGAF	
CO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C	40651425	GJJQYFDKLNVNHI-XHUOMKRRSA-N	507.631	3.450	0	1	KGAF	
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	49803630	HYOCMBNXSGMCAY-ZIOQXUTKSA-N	532.740	3.323	0	1	KGAF	
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C\c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C/2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O	49898765	XOPYFXBZMVTEJF-LVKKAKLRSA-N	656.773	3.244	0	1	KGAF	
CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cc(-c4nnc(O)o4)cnc3OC)cnc2[nH]1	84687922	OTNMRRPSGWSTAE-UHFFFAOYSA-N	514.424	3.343	0	1	KGAF	
CCCCC[C@H]1CCCC[C@]1(O)[C@H]1O[C@@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)[C@H](O)[C@@H](O)[C@@H]1O	85511714	DEKUEXCIRXNTPY-JVQLZVJXSA-N	576.639	3.148	0	1	KGAF	biogenic,in-vitro
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)COc2ccc(C(=O)O)cc21)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)CC(=O)NCCCn1ccnc1	95536896	YDUCAOCKDMXEPY-KGORLCIQSA-N	829.996	3.368	0	1	KGAF	
COc1ccc(NC(=S)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)C(C)C)C(C)C)cc1	95549753	LGEJLAPTBDPCAC-RMFXYIPJSA-N	805.830	3.026	0	1	KGAF	
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H](C)C(=O)OC)S(=O)(=O)c1ccc(OC)cc1	95556383	CVWATNIEMLNMNA-LHYMKVENSA-N	564.701	3.240	0	1	KGAF	
COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)[C@@H](C(N)=O)[C@@H](O)[C@@]21O	95573861	NQTLNWZYQVTYSQ-VRFYTPIESA-N	544.373	3.341	0	1	KGAF	
C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95736708	RTHYFSWASVTFQP-NULUGNBJSA-N	709.863	3.476	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C	95868087	GPEXLPSANWTTMU-PNLZDCPESA-N	543.583	3.337	0	1	KGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1	95886683	NECOSCBZKAAWKZ-FUCIELGGSA-N	550.677	3.358	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	95911844	SHGCFQDGGXDIFG-OWRRKEEJSA-N	736.940	3.133	0	1	KGAF	
COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1	169294185	NAPLNGNPLSAFBD-VGAAFMFCSA-N	573.646	3.408	0	1	KGAF	
CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@H]2CCCN2C(=O)C/C=C/[C@H]1C	169305287	BSNPSCNZVCCRLH-NRSKTTROSA-N	543.657	3.468	0	1	KGAF	
COc1cc(C2=C(c3cn(CCOC(=O)[C@H](N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC	203692490	ZKLYZABPCRFWBD-HXUWFJFHSA-N	535.597	3.151	0	1	KGAF	
COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)cc2OC)ccc1O	210763976	RCMHKXTXFBYCTJ-VFHOHQAYSA-N	528.510	3.009	0	1	KGAF	
COCC[C@H](C(=O)Nc1ccc2c(=O)[nH][nH]c2c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O	224232171	XCJQHVXBYDODIH-OAQYLSRUSA-N	507.934	3.435	0	1	KGAF	
Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(CCS(C)(=O)=O)c1	225983991	IDNUSGHEJHHPPA-UHFFFAOYSA-N	564.586	3.371	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C)Oc2ccc(O)c(c2)/C=C\NC1=O	238740433	DXPDHISZCSUSCO-KARYPJENSA-N	647.817	3.076	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2cccc(c2)/C=C\NC1=O	238761279	YENVVOWZQKINMZ-UKLFNZBHSA-N	557.695	3.321	0	1	KGAF	
OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc4c(c3)[C@@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)c2)[C@@H](O)[C@H](O)[C@H]1O	257415288	FICNVOULKMUCLH-SFHPVSFBSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	299812934	QMYRWKWZINECMT-LLQGSFPOSA-N	641.547	3.320	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2	299886612	XLPVUCHTIMFRMF-QGDZQMKYSA-N	630.833	3.359	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(Br)nc4[nH]3)cccc12	586935592	LXXQRNYJTPOVPE-KRWDZBQOSA-N	559.494	3.222	0	1	KGAF	
O=S(=O)(NCc1nc2c(I)cnc(Cl)c2[nH]1)c1ccc(F)c(F)c1F	587134057	KAEAKLRZSMAKNY-UHFFFAOYSA-N	502.643	3.112	0	1	KGAF	
CC[C@@H](C)n1ncc(I)c1-c1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1	587179794	AEKGNPZYAFEGSM-GFCCVEGCSA-N	515.377	3.023	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc3ncccc3c2[nH]1	587230700	HWBLATDSEIOYIX-UHFFFAOYSA-N	664.797	3.311	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(=O)c4ccccc4-c4cc(Br)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284194	XCDQONMNHGBOPW-UKQQNAQYSA-N	703.494	3.417	0	1	KGAF	
Cc1ccc(C)c([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587311042	OAOAIEDYYXEWNK-CBECFOCPSA-N	626.658	3.457	0	1	KGAF	
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587408384	GAAXXPCEXGWBRX-KELBGUDLSA-N	548.750	3.231	0	1	KGAF	
S=C1N[C@H]2C(I)=C(I)C(I)=C(I)[C@@H]2N1	653730553	RMEHODIGBABBTK-WDSKDSINSA-N	655.806	3.378	0	1	KGAF	
COc1ccc2c(c1)[C@]1(C(=O)[C@H](c3ccc(OC)c(OC)c3)O2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961953318	QOPZVKNLVMYMEE-SEEVRITKSA-N	679.726	3.350	0	1	KGAF	
CCOC(=O)C1=C(N)OC2=C([C@@H]1c1cccnc1)[C@@]1(C[C@@H](C)C2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21	963491973	OLMODLPLTFIISY-ZWZJCIEUSA-N	505.571	3.121	0	1	KGAF	
C=CC(=O)N1CCN(c2nc(OCCCN(C)C)nc3c2C[C@@H](C)[C@H](c2c(C)ccc4n[nH]cc24)C3)CC1	1857565836	SYUXRGGHYDEZOV-NHCUHLMSSA-N	517.678	3.345	0	1	KGAF	
CN(C)c1ccc(C(=O)N2CCc3sc(C(=O)NC[C@@H](O)CN4CCc5ccccc5C4)cc3C2)cc1	1857575928	NIBDPXQBVXGVJT-RUZDIDTESA-N	518.683	3.162	0	1	KGAF	
COC(=O)Nc1ccc2c(c1)NS(=O)(=O)CC=CC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1	1857627472	XHWQKGIVCANTGE-KRAVRJGFSA-N	610.056	3.456	0	1	KGAF	
C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3OS(=O)(=O)O	2356316661	GLYPHOJMMLQNJQ-RISMFEFKSA-N	529.696	3.421	0	1	KGAF	
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@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3[C@H](O)C[C@]12C	2356467492	SVONIFWOMWTUKZ-VPLDWKAUSA-N	638.883	3.296	0	1	KGAF	
N[C@@H]1CCC[C@]1(C[C@@H]1c2cc(O)c(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2N(C(=O)C=Cc2ccc(O)c([C@@H]3CC[C@@H](CNc4ccc[nH]4)c4nc[nH]c43)c2)[C@H]1C(=O)O)c1ccccc1	2356505702	LWQGPZGLIURBNJ-AZRPMONGSA-N	906.990	3.205	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356711253	QIIAHRYZRXDYGH-JYPBLFKOSA-N	631.818	3.370	0	1	KGAF	
CC(=O)O[C@@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C	2356725988	FAKKXRBUOOLIHY-PPMMPGNASA-N	526.626	3.027	0	1	KGAF	
CNCc1cc(OC)c(OC)c2c1[C@@H]1[C@H]3Cc4cccc(c4)Cc4ccc(O)cc4-c4cc5c(c(c4[C@@H]1O2)O3)N[C@@H]1C=C[C@@]2(C(=O)O)O[C@@]1(O5)[C@H](O)[C@H](O)[C@H]2O	2356780512	XZIWQEPJAZISJK-RVQAOSHHSA-N	764.784	3.296	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H](C(=O)OC)[C@@H]3C(=O)O[C@@H](O)[C@]312	2356804792	ZLCSUOHWXAFUDH-GPKNRPTPSA-N	508.608	3.153	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@@H](C)CC[C@@]2(CC(=O)O)CC2=C[C](N)NC=C2)c1O	2356811241	QRSHVBQKUMFBAV-HGEPKZDFSA-N	726.844	3.119	0	1	KGAF	
CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1CCc1ccccc1	95604599	PZHRYRJOQVAIND-SXOMAYOGSA-N	532.685	3.012	0	3	KGAF	
Cc1cc(C)cc(C(=O)OCCCN(C)[C@@H]2CN(Cc3cn(Cc4ccccc4Cl)nn3)S(=O)(=O)C2)c1	96020459	WFLWRKBQXAFHRA-XMMPIXPASA-N	546.093	3.290	0	3	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	755962	VWKBGANTVCSYDJ-MAFNXUKGSA-N	520.674	3.172	0	1	KGAF	
COc1cc(F)c2nccc([C@@H](O)CN3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1	3817077	QADVLLAVDNVSTJ-HKBOAZHASA-N	515.586	3.057	0	1	KGAF	
CCC1=C(C(N)=O)[C@@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1	3946766	YCUQRVLXIFFFNB-RUZDIDTESA-N	583.636	3.487	0	1	KGAF	in-vivo
C[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	14942848	ZWBLHWHBSYSDFK-XUJNKOSYSA-N	577.788	3.056	0	1	KGAF	
Cc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)cc(C)n1	26296447	IGLANKMNHXWSAF-PCYHVKPNSA-N	671.905	3.009	0	1	KGAF	
CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)CN(C)C	26841086	MPJMHWQKYUWWPT-UNHBOTDCSA-N	550.744	3.353	0	1	KGAF	
CC(C)c1cccc2c1C(=O)N(COc1ccc(Cl)c(C(=O)NCCN3CCOCC3)c1Cl)S2(=O)=O	26966947	UPSHVUWLOJPAAX-UHFFFAOYSA-N	556.468	3.360	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1cncs1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2cncs2)C[C@H]1C(=O)NC(C)(C)C	27107910	PAPVTUQLGGAYOC-FKWFRFQNSA-N	685.917	3.040	0	1	KGAF	
COC(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(Cl)ccc(OCCN2CCOCC2)c1Cl	27311424	ZZLXKKFYVCDITC-ZSQFBXSQSA-N	723.651	3.433	0	1	KGAF	
C[C@H](NCCN1CCCCC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)CC1	28385071	LSTWRRQPSAORMM-RBJSKKJNSA-N	569.194	3.201	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1	36140511	VYBDPVQMILRSMK-GMQNGPPWSA-N	560.713	3.092	0	1	KGAF	
COC(=O)c1cn(C2CCN(C(=O)N[C@@H]3N=C(c4ccccc4)c4ccccc4N(CC(F)(F)F)C3=O)CC2)c(=O)[nH]1	36177899	KIHXEVMTNVOLQM-QHCPKHFHSA-N	584.555	3.082	0	1	KGAF	
Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CSCc2ccccc2)NS(C)(=O)=O)CSC1(C)C	49833335	FIYLLLSFIWCYBR-XFBWMNOSSA-N	712.960	3.231	0	1	KGAF	
O=C(N[C@@H](CCN1C[C@H]2CN(C(=O)c3ccc(C(F)F)cn3)C[C@H]2C1)c1cccc(F)c1)[C@H]1CCOC1	58502101	LRWGIAIRNZZPHR-QXUYBEEESA-N	516.564	3.446	0	1	KGAF	
COc1c(O)cc([C@H]2Oc3c(c(O)cc(O)c3[C@@H]3c4c(O)cc(O)cc4O[C@H](c4cc(O)c(OC)c(O)c4)[C@H]3O)C[C@@H]2O)cc1O	72112335	ISROEXZIVCZASE-AVFWISQGSA-N	638.578	3.012	0	1	KGAF	
C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1	72176005	ZXZJJTNSWFRIRU-HJNYFJLDSA-N	544.674	3.061	0	1	KGAF	
COc1cc2nc(NCCCCNC(=O)C(N)=O)nc(NCc3c(C)cccc3Cl)c2cc1OC	82118613	BLJUFDPYKITOQJ-UHFFFAOYSA-N	500.987	3.015	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95606379	KSMBSRZMXQIWHU-UBNIXYDRSA-N	835.060	3.340	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)Cc2cccnc2)[C@@H](C)CO3)c1	95680034	HLKYTMHMHHNIED-UETOGOEVSA-N	610.733	3.466	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95689056	PGMRKFIOHDIEMF-WYEJZRMESA-N	501.599	3.417	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809954	KRAPSOKGWJIRJB-BNJCFXFUSA-N	609.749	3.245	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95819703	YUSDFOHXXUFCGK-IEOSBIPESA-N	595.718	3.467	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95833103	RORUMXQAKLPRFW-OSOCVKALSA-N	635.736	3.176	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95846657	LCIZMKASZLKPBD-BERHBOFZSA-N	601.747	3.337	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95847105	GLNHPLWVCHUFHB-IAKTWSEQSA-N	592.653	3.094	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95861435	WSGLXHVFEUNDNP-ZOIIRCJOSA-N	549.672	3.342	0	1	KGAF	
CC(=O)Nc1ccc(CNC2CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1	141064808	QASTZYCNABWIFR-SHQCIBLASA-N	557.736	3.301	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)C(=O)O	150538241	LIUMVGMVTDSQGY-GRPMAEMOSA-N	866.025	3.499	0	1	KGAF	
CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)[C@@H](C)[C@H](c4ccccc4)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@H]14	169364275	CWUXIRDQYHRHHP-FOMHGYKLSA-N	758.909	3.429	0	1	KGAF	
O=c1cc(N2CCN(c3ccccc3F)CC2)n(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)c(=O)[nH]1	205358202	AJMRSDONNKWSIO-UHFFFAOYSA-N	587.633	3.367	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](C)CC)N(C)C)Oc2ccc(cc2)/C=C\NC1=O	238760667	AOJOFALXLFIDNA-KJYUKKSJSA-N	597.801	3.174	0	1	KGAF	
C/C(=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	257542793	SLPPUMWTJMNBCW-GBQTXAGFSA-N	638.883	3.296	0	1	KGAF	endogenous,in-man
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@@H]2O[C@@H](C3CC3)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	261186141	XMTXQDIZYVDCJX-QBCPFHNPSA-N	509.569	3.095	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(F)cnc(Br)c4[nH]3)cccc12	586936955	PBEZZRAPIKYVBO-INIZCTEOSA-N	577.484	3.362	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587092174	NMLLISKHLNLPOS-CYBMUJFWSA-N	536.536	3.291	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC(Cc2ccccc2F)(Cc2ccccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292916	DWSMCKQZSCDQAA-CZINKVCFSA-N	662.638	3.398	0	1	KGAF	
COc1ccc(/C(=C\N(C)C)[C@]2(c3ccc(OC)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587294088	KCLPKMGPMVBCJP-CIWGTPCYSA-N	727.763	3.411	0	1	KGAF	
COC(=O)N[C@@H](c1ccccc1)C(C)(C)[C@]1(C(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587296974	YERMKNNITLGHCZ-VSNXWJRZSA-N	693.746	3.414	0	1	KGAF	
Cc1cc(CN2CCC[C@H](C)C2)c(C)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587298868	CSCAMQDXNATFTH-WGEOSULQSA-N	661.748	3.486	0	1	KGAF	
Cc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1Oc1cccnc1	587301491	HUYNJZABBBRRQA-CUOCVEGISA-N	629.618	3.133	0	1	KGAF	
CCOC(=O)C[C@]1(c2cccc(OCc3ccccc3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305056	DDQPONAANUXZJF-RTZXVCFPSA-N	714.720	3.324	0	1	KGAF	
CC(C)(C)[C@@]1(c2ccc3c(c2)CCC3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310474	IARWYOGJAJHEAB-RCWYTIQYSA-N	618.679	3.326	0	1	KGAF	
C[C@@]1(c2cc3ccccc3s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318071	FZTRRKTYRZLIOE-APXZZJSISA-N	592.622	3.026	0	1	KGAF	
COc1cccc2cc3c(nc12)[C@@]1(NCC3)c2ccccc2N(C)S(=O)(=O)[C@H]1C(=O)Nc1ccccc1	963044729	CGCRDNVCNOPLPR-XCZPVHLTSA-N	514.607	3.420	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@](C)(c2nonc2C)N1C(C)=O	963302395	NHVCBSRRGQSZMZ-ZBKIVJSUSA-N	679.708	3.445	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]12C(=O)Nc1c(Cl)cc(Cl)cc12	963664193	DVVMAQFNERSCEQ-WOVHNISZSA-N	526.376	3.303	0	1	KGAF	
CCOC(=O)[C@@H](OC(=O)c1cnn(C)c1)[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963731315	OTAMOGVAHSBJIE-JOMNFKBKSA-N	588.617	3.190	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1[C@H](C(=O)c1ccccc1)c1ncc[nH]1	963732926	VCRRGHDXJUJQPI-SSUZURRFSA-N	524.577	3.231	0	1	KGAF	
CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)C[C@@H]4CCNC4)cc32)CC1	1857593002	AUNARTGFPCUIRN-FQEVSTJZSA-N	553.754	3.155	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2C=CCNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](C)N(C)C1=O	1857627699	DBCWMJXIDHBLSB-MPPVQRIUSA-N	536.692	3.480	0	1	KGAF	
COC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccc(OC)c(Cl)c1)NC(=O)C=CC[C@@H]1O[C@H](c2ccccc2)[C@@H](O)[C@H]1C	2356316301	UDONTJXRCICYGH-AYOZLOMISA-N	573.086	3.385	0	1	KGAF	
CCCCCCC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@](O)(C=C[C@@H]2NC[C@H](C)O)[C@@H]1OC(=O)C(=Cc1ccc(O)c(OC)c1)C[C@@H]1c2cc(CCO)ccc2CC[C@@H]1CO	2356368897	SZIJBNDKJAKCGW-VTXRLWJQSA-N	767.913	3.199	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2	2356414653	MPTGKFCKBVZPBD-VAQLEPBLSA-N	603.672	3.476	0	1	KGAF	
CCOC(=O)C[C@@H]1OC(C)(C)C2=C1C[C@@]13CC[C@]4(C)C(=O)[C@H](C)[C@@H]5[C@@H]6OC(=O)[C@H](C)[C@@H]6O[C@@](O1)(C(=O)[C@@H]3[C@H](OC(C)=O)C2)[C@H]54	2356467307	LFFSDTHWFZQTRP-KNJYSCIZSA-N	614.688	3.001	0	1	KGAF	
CO[C@H](c1ccccc1)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@H](C)CO)N(C)C(=O)[C@H]([C@H](O)c2c[nH]c3ccccc23)NC(=O)[C@H]([C@H](C)C=C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC1=O	2356478898	XGABDNSUMSTTJN-QTMLHOKHSA-N	959.199	3.023	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)O[C@@H]1CO	2356480834	TZFLXDBCBUACKU-LMLQIYQVSA-N	795.020	3.135	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C3CC(C)C3)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@H]1O	2356614093	HOMBQUINDCIKEH-IYHYBEBSSA-N	758.003	3.307	0	1	KGAF	
C[C@H](C[C@@H]1NC(=O)[C@@H]2C[C@]3([C@]45C[C@@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C1=O)C(F)(F)F	2356663610	OKYNNBXIOLOLKU-FKVRNCQXSA-N	684.719	3.395	0	1	KGAF	
CO[C@]1(CC[C@H](C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2[C@@H]1C	2356669285	VJHNPLQZYCKCDJ-ZBSSOSISSA-N	608.813	3.147	0	1	KGAF	
COC(C)(C)[C@H](CC[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)C(=C3CC[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	2356729173	LDFQAHKOQAMTNF-JELNBUQLSA-N	767.998	3.445	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O)[C@@H](CC(=O)O)CC1=CCNC(N)=C1	2356837948	LORZHRUXVRUJCW-FLECOFIMSA-N	641.762	3.496	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](C)C(=O)N2	777455	KJOIHBLBLCBFBP-QLVXXPONSA-N	580.726	3.306	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	786307	SAAUJEGEAKWPEZ-RZPHLTDDSA-N	505.571	3.179	0	1	KGAF	
O=C1Nc2ccc(CN3C(=O)N(Cc4ccc5c(c4)C(=O)C(=O)N5)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc2C1=O	26731185	LPLTVUOIANCCLD-LQKJHIRSSA-N	644.684	3.338	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O	28706076	LPGXOODRACRIPS-ZIUUJSQJSA-N	613.844	3.193	0	1	KGAF	
C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@@]1(=O)OCC[C@@H](c3cccc(F)c3)O1)O[C@H]2n1cnc2c(N)ncnc21	28710272	LOXJWTHQCVOGAD-ZVAIIOOOSA-N	521.398	3.042	0	1	KGAF	
COC(=O)c1ccc2oc(C(=O)[C@@H](Cc3ccccc3)NC(=O)Cn3c(-c4cccc(C)c4)ncc(N)c3=O)nc2c1	28756298	YFZBJEZECVJTBZ-XMMPIXPASA-N	565.586	3.339	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N([C@H](C)C(=O)OC)C(=O)C2(c2ccccc2)c2ccccc2)CC1	44307037	YVSNFTJWRKZTPD-LEAFIULHSA-N	600.716	3.338	0	1	KGAF	
CN1C(=N)N(C)[C@]2(C1=O)c1[nH]c3ccccc3c1C[C@]1(C(=O)N(C)C(=N)N1C)[C@H]2c1c[nH]c2cc(Br)ccc12	49877981	LVABJUZWHKWSAZ-FQNJNTOFSA-N	587.482	3.363	0	1	KGAF	
CCN[C@H](CN[C@H](CN[C@@H](Cc1ccccc1)CN1CCC[C@H]1CN[C@@H](CN1CCC[C@H]1CN)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1	49942298	HEIWVXWVKSRCPS-QRLIXRFXSA-N	730.055	3.247	0	1	KGAF	
COc1ccc(CCNc2nc(N3CCN(c4ncccn4)CC3)nc3cc(OC)c(OC)cc23)cc1	82131244	UFAQHUMCKBDBHW-UHFFFAOYSA-N	501.591	3.427	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)Cc3ccccc3OC)C2)c1	82213823	OJFGDIWSBGVOAC-VJGNERBWSA-N	518.610	3.282	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OC/C=C/COc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1	84631988	XWJGZMVWOIPRDB-LTZXLXGHSA-N	681.815	3.373	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccncc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95549562	PIUAHGAFTQUYHL-ZMUZSPFESA-N	748.955	3.483	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(S(=O)(=O)c2ccccc2)C[C@H]1C	95688515	PPUYVSOUEBCZTH-LJKQEARRSA-N	570.668	3.430	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95819415	HQJOFRMQAQJUMZ-MHPIHPPYSA-N	581.135	3.340	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O	95833011	CVZIUKBPLPTJBW-RHGYRFJNSA-N	585.683	3.476	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2	95855240	DREOLLAWVILHHY-DGUDUIIESA-N	599.710	3.405	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95855628	WETDVZOOEYFCAX-ANSQWYIGSA-N	526.634	3.297	0	1	KGAF	
O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3[C@H]4CC[C@@H]3COC4)nc(N3[C@@H]4CC[C@@H]3COC4)n2)cc1	101335850	COKADSMBFNSRTG-VPBXCIAMSA-N	543.628	3.410	0	1	KGAF	
CC(C)c1ccc(C[C@@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2CCCCN)cc1	104330559	QZUJJMHENUBGKJ-DQWNXYKBSA-N	577.770	3.398	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104356630	WKNFBRYTBQQQJD-JWQCQUIFSA-N	557.091	3.449	0	1	KGAF	
C[C@@]1(CC(=O)O)/C2=C/c3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)CC(=N2)[C@H]1CCC(=O)O	150339492	CJLVUWULFKHGFB-NZCAJUPMSA-N	850.831	3.099	0	1	KGAF	in-vitro,metabolite
CC(C)[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@H](C)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O	165381622	JXOFEBNJOOEXJY-YBHBVQGTSA-N	879.109	3.096	0	1	KGAF	
O=C(Cc1ccccc1)Nc1nnc(CCNCCc2nnc(NC(=O)Cc3ccccc3)s2)s1	169697913	HEFOLHXNZZIZFB-UHFFFAOYSA-N	507.645	3.127	0	1	KGAF	
NC[C@@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](CN)c3ccccc3)s2)s1)c1ccccc1	169698040	ZYXVAVASAOBIJY-BGYRXZFFSA-N	550.714	3.317	0	1	KGAF	
CC(=O)OC[C@]12[C@@H](OC(=O)c3cccnc3)C[C@@H]3[C@@H](OC(=O)C(C)C)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccoc1	238738258	KTPNLMKFYLCWKG-IIQYZKLLSA-N	671.696	3.197	0	1	KGAF	
CC1(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]43C)[C@]2(C)CC[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	255197719	BCNKILSUUHWRTG-PZJZCRRLSA-N	808.959	3.067	0	1	KGAF	
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)N6CCOCC6)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	299852090	NGRPMPHMAHWYSC-OGUVQLKASA-N	820.074	3.295	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1)OCc1ccccc1	299879485	KTFPGPULCXXKSU-KWXIBIRDSA-N	537.657	3.329	0	1	KGAF	
CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	299886898	XYHKZDCCUNJENB-CTUHWIOQSA-N	517.070	3.322	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(F)c(F)c(F)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128650	OKIJIEBBAPAWJD-MNUOIFNESA-N	891.783	3.122	0	1	KGAF	
Cc1ccc([C@]2(c3ccc(N)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587297658	IZCQSXFFBXZXIV-CBECFOCPSA-N	641.673	3.039	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1nc(C(=O)O)cc(C(=O)O)c1-c1[nH]c(C(=O)O)cc12	587806814	VVCKXGYBGSSQLI-WBOGJMANSA-N	544.289	3.047	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(c1cccc(Cl)c1)c1cccnc1N	961779188	BFOQENDLCDLJIV-ALKXEMMNSA-N	584.076	3.301	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1cncc2nc(C(C)(C)C)oc12	961951893	OWIQMHPLAKLAIZ-AYRHNUGRSA-N	555.635	3.301	0	1	KGAF	
COc1cc2c(cc1OC)[C@@H](c1c(I)ncn1C)N(C(=O)c1ccccc1N)CC2	963148283	ZBTNUDUODZCNDX-IBGZPJMESA-N	518.355	3.412	0	1	KGAF	
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CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)C6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	2356509806	BMWPBKOFJSHJAW-FHHQOTHYSA-N	778.977	3.090	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3cccnc3)C[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1cccnc1)[C@H]3OC(C)=O	2356552591	VVKMSBJVPBLQCZ-QGTAECRFSA-N	774.776	3.198	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](Oc2c(C(C)C)cc3c(c2O)[C@@]24CC[C@@](O)(OC2)C(C)(C)[C@@H]4C[C@@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356563599	KJSXTSKECSXGTJ-HWYHLUCASA-N	720.765	3.378	0	1	KGAF	
CC[C@H](C)[C@H](O)C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@]3(C)[C@H](OC(C)=O)CC(=O)OC(C)(C)[C@@H]3C[C@@H]3O[C@]4([C@H](O)C[C@H](c5ccoc5)[C@@]14C)[C@]32C	2356733078	UIIWYOJCIFBCRA-FCKRHDDWSA-N	632.747	3.271	0	1	KGAF	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc2c(c1)OCO2	2356738420	HIHNMCOMSIMZIS-HHMXAWFKSA-N	533.625	3.465	0	1	KGAF	
CC(C)CC(=O)OC[C@]1(O)[C@H](OC(=O)CC(C)C)C=C2C(COC(=O)CC(C)(C)O)=CO[C@H](OC(=O)CC(C)C)[C@H]21	2356781515	BGMOQLYMKVKEJG-XDWQHAGTSA-N	582.687	3.355	0	1	KGAF	
C[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356859889	TZJSDNVVGFIRIY-BWNQOOQQSA-N	507.668	3.437	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	72104843	WSJCKGXDVCNJDF-WJONJSRFSA-N	541.464	3.078	0	3	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(CC2=C[C@@H]3C=CS[C@@H]3S2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	26986787	XJPWYIFOSHVNSZ-LUBZPWGASA-N	719.852	3.100	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1ccc(Cl)c(Cl)c1)C(N)=O	26995507	KICXDAGYBNTTQH-GRYKHCQJSA-N	674.420	3.343	0	1	KGAF	
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3c(C)nn(C)c3C)CCN2)c1	49784686	AGLLENADHFXJJA-YPKYBTACSA-N	688.842	3.250	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=S)SC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	49916589	UICXMWWBLBGSGT-YDRHQVRPSA-N	679.939	3.187	0	1	KGAF	
COc1ccc(CCNc2nc(NCCCN3CCN(C)CC3)nc3cc(OC)c(OC)cc23)cc1OC	82128374	ODLPJYRCWOAINE-UHFFFAOYSA-N	524.666	3.368	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82199271	CIVOVLQNKXJMFN-RBBKRZOGSA-N	500.592	3.437	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC	82236554	FBXZFJUFEXGXQO-NHCUHLMSSA-N	525.115	3.253	0	1	KGAF	
Cc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)CCCN)C(=O)N[C@@H](CCCCN)C(N)=O	95610824	DFXFDNPRHWLXON-AANMMBORSA-N	831.035	3.376	0	1	KGAF	investigational
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1	95755165	CRZXXDMUCPCWOP-IQLGONJTSA-N	583.693	3.331	0	1	KGAF	
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C1=CN(C)C=CC1	100021495	ZXLDMCPUFGBCSR-HFMPRLQTSA-N	587.054	3.241	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104368571	LAUZSKAPNCTVQU-RRPNLBNLSA-N	614.143	3.427	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104539819	DGFDCOZCYVLGBE-ZEQRLZLVSA-N	571.671	3.431	0	1	KGAF	
O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4cncnc4)cc3)CC2)C1	138577612	XKSDYUASFCBQLI-HXUWFJFHSA-N	521.021	3.112	0	1	KGAF	
O=C1CN(c2ccc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)nn2)CCN1	146952603	ZHPKPYDZUXNOSG-UHFFFAOYSA-N	510.480	3.078	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	164879724	HLBSBYHMXLDBHX-RRPNLBNLSA-N	661.866	3.060	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2	165655287	OTXLERHADQPDJH-CQTOTRCISA-N	661.844	3.345	0	1	KGAF	
CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1	169697469	RRYHCECMCWJEIU-JHOUSYSJSA-N	709.958	3.014	0	1	KGAF	
O=C(Cc1ccccc1C(=O)OCc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	238764758	BLJOCMFYBRPSHN-PVEIOGNQSA-N	628.630	3.218	0	1	KGAF	
COc1ccc([C@H]2[C@H](C(=O)N3CCC=CC3=O)[C@H](c3ccc(OC)c(OC)c3)[C@H]2C(=O)N2CCC=CC2=O)cc1OC	238779538	XLBWPRYBCXIRIT-LPOKLPNDSA-N	574.630	3.465	0	1	KGAF	
OC[C@H]1O[C@@H](Oc2cc(O)cc([C@@H]3c4c(/C=C/c5ccc(O)cc5)cc(O)cc4O[C@@H]3c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	238786102	FEAOPDJXSSIJJA-XPGFUGNWSA-N	616.619	3.124	0	1	KGAF	
CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	255197718	BCNKILSUUHWRTG-JVHDORQOSA-N	808.959	3.067	0	1	KGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](COC(=O)Nc7ccccc7F)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2	299848525	JXTZPVUZLNJZPG-DAPFCMNWSA-N	892.024	3.017	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	299874939	CEZCEXABGXDNSN-NPVSZXFSSA-N	551.684	3.497	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1)OCC	299883192	QXTZLHSNISHIIU-TZRRMPRUSA-N	518.547	3.289	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1	586951543	QDJSFLBDEWKNEV-UHFFFAOYSA-N	527.466	3.464	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127732	CGXITDBEKCKHPX-WHHDSKRTSA-N	917.802	3.027	0	1	KGAF	
N=c1[nH]cc2nc(-c3ccc(Cl)c(S(=O)(=O)Nc4ccc(I)cc4)c3)nc-2[nH]1	587186292	UOJPDTUESLDDHI-UHFFFAOYSA-N	526.747	3.443	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1Oc1nc(Cl)ncc1F	587292405	BATUZBJGBRMBSW-WSWROVAQSA-N	699.040	3.021	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587294569	GVVDMEJGSGAXEL-LUIKQHOBSA-N	651.665	3.158	0	1	KGAF	
COc1cc(O)c(OC)c2c1[C@]1(C[C@H](c3ccccc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315466	NSWAABPJZHJLAL-FTKMZIAZSA-N	716.692	3.038	0	1	KGAF	
COP(=O)(C[C@@]1([C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)OC	587321534	UFSCDMMLMPYISM-ZSEFMODGSA-N	753.735	3.060	0	1	KGAF	
CC[C@@H]1OC=C[C@@]2(C1=O)c1ccccc1C[C@@H](C(=O)O)N2C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962968764	MMMSUXCZKLCISE-JPWCNSGNSA-N	525.941	3.386	0	1	KGAF	
CCOc1ccc(-c2nc(C(N)=O)c3nc(O)n(-c4cccc(C(=O)NCCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)c4)c3n2)cc1	1772575985	KXIQIOGAGUFFCX-NSVAZKTRSA-N	729.864	3.428	0	1	KGAF	
Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n2C)c(Cl)c1F	1857593462	VZOULGKELUOOES-GOSISDBHSA-N	524.998	3.468	0	1	KGAF	
O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2ccc(Cl)s2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F	1857642071	PJKBOZXYEDFYLA-ZDUSSCGKSA-N	550.914	3.418	0	1	KGAF	
O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(OCCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O	1911582501	OINHUFDROTXJAP-TZRRMPRUSA-N	520.582	3.061	0	1	KGAF	
COc1ccc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@H]3CO)cc2OC)cc1OC	2356337700	ABIOAIYWIAGXDZ-REICUKPBSA-N	600.661	3.337	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)C=Cc3ccccc3)CC[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1cccnc1)[C@H]3OC(C)=O	2356409378	HEBKEDIHKXTFHU-JFYGUFPSSA-N	679.719	3.367	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C(=O)O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(=CC[C@@H]4[C@@H]5CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1	2356494414	CTLYMQQDJPZXAD-LFCQASLUSA-N	634.807	3.167	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)C(=CC(=O)OC)C[C@H](C)[C@@H]1C)OCO3	2356756990	JXMLIDFLHAGBOD-JSSZNIMWSA-N	516.543	3.193	0	1	KGAF	
CC(C)=CC[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)=CC=CC(C)=C[C@@](C)(O)CC=CC=CC(=O)O	2356758852	LUVNAVZCRYWYPQ-OTBYPPGSSA-N	506.636	3.342	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)C2=CS[C@@H](N2)[C@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C	2356799452	ULVXDPVUKGNSKR-NTIBGFHUSA-N	764.975	3.222	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	2356848927	PJUZKPOOVJIMHQ-WWHAISGJSA-N	900.087	3.311	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C@@H](N)C=C1	2356853744	RIWVXLVRPBARRL-NCLPYWGKSA-N	590.629	3.016	0	1	KGAF	
CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	61969192	PUMWDMJJEIVVDS-UGKGYDQZSA-N	520.586	3.159	0	3	KGAF	
COC(=O)C[C@H]1C(C)(C)[C@@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	100074451	AOUYWWJPLUTFAB-CUVSMGKPSA-N	586.634	3.396	0	3	KGAF	in-vitro
CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	104212154	QMOMFTIZCFDQJH-GYJXTAAQSA-N	591.753	3.188	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2	756054	GBZICNBNOOJLES-NSOVKSMOSA-N	548.684	3.104	0	1	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NC)CC1(CCCCC1)O2	789303	CHELMMAWDYQCHC-FYYLOGMGSA-N	514.667	3.368	0	1	KGAF	
CN(c1ccc(NC(=O)N2CCN(CCCN3CCOCC3)CC2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1	14945169	LXRPUDXQPODNSL-UHFFFAOYSA-N	622.796	3.405	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@H]2CC(=O)N2CCOCC2)cc1	26181604	WEZCXOSTNFUHCF-XMMPIXPASA-N	630.192	3.011	0	1	KGAF	
COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCC(=O)O)c2)cc1	26272881	GUYZWSHWBLUIHH-LJAQVGFWSA-N	550.516	3.303	0	1	KGAF	
CCOC(=O)C[C@H](O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)C(C)C	26739639	MBPVKQWQMJVFQA-SRPPIYJJSA-N	634.815	3.210	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(N)=O	28460854	KHDJJHQOPWRTEH-NNQPHQDASA-N	616.759	3.265	0	1	KGAF	
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccc3ccccc3c2)C(C)C)cc1	28895913	QMDHHFIPTJWITB-KVBYWJEESA-N	734.902	3.387	0	1	KGAF	
CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCCN(C)C)cc4)cc3)nc21	49746601	FUDRVRQHDVLJRT-UHFFFAOYSA-N	572.674	3.070	0	1	KGAF	
Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@@H](c3ccccc3)C3CN(S(=O)(=O)C4CCCC4)C3)C[C@@H]2C1	64513422	MPHBRFVEAJJJEM-OARDWFSCSA-N	551.757	3.475	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C)OCC	82209517	NMTIXDSEHJLWER-FDFHNCONSA-N	504.605	3.342	0	1	KGAF	
COc1cc(N2CCN(C(=O)N3CC[C@@H](O)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1	84670196	MKEMPJDRNIFALI-HXUWFJFHSA-N	535.653	3.158	0	1	KGAF	
C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2cc(N)ncc2CC(=O)N2CC(CNC)C2)Cc2cc3ccc(=O)oc3cc2O1	85594639	XYBNSKHUVIZBOE-KFSJRQHYSA-N	574.678	3.195	0	1	KGAF	biogenic,in-vitro
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCc2ccc(S(=O)(=O)N(C)C)cc21)CCC(N)=O	95607942	LNMCOUPMYCZCHX-HLEJYREASA-N	774.941	3.201	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95782591	MBBKRZVZTMIJAL-MVYHEMRASA-N	538.645	3.357	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@H]1CN(C)CC1CCCCC1	95824090	AZOGVJPARJJFPC-CWHUZLPRSA-N	558.764	3.009	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95853095	HVZAAXCGJPPTNA-WOVHNISZSA-N	545.725	3.161	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95860721	NQBSYXGUJZNUSC-SEXOINJZSA-N	553.656	3.133	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	96142965	WLOYWSKZLNRCMP-MKJGCKHTSA-N	760.933	3.329	0	1	KGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@H]3CCCCNC3=O)co2)cc1	104943401	YEQJBPCWBAFTGP-UPVQGACJSA-N	573.716	3.011	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2cc(CC(=O)O)ccc21	148321568	NDXFPHBILATHJT-XMCHAPAWSA-N	527.940	3.299	0	1	KGAF	
Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3sccc3F)N3CCN=C23)nc2ccccc12	168367602	GRKJNKLGCBWLFP-QGZVFWFLSA-N	545.648	3.143	0	1	KGAF	
Nc1nc(O)c2ncn([C@@H]3C=C[C@@H](OC[P@](=O)(O)O[P@](=O)(O)C(Br)(Br)[P@](=O)(O)O[P@](=O)(O)CO[C@@H]4C=C[C@@H](n5cnc6c(O)nc(N)nc65)C4)C3)c2n1	169301978	XSBMBLMLBMCCAC-AAVRWANBSA-N	952.237	3.105	0	1	KGAF	
CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H](NN2C(=O)c3ccccc3C2=O)[C@@H]1/C=C/c1ccccc1	169302993	LIGSDZPLMXWIHO-DSYDVZQASA-N	509.562	3.254	0	1	KGAF	
CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC)[C@H](O)[C@H]3O)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	169360650	YDPZWNKTZNATQR-NOURHURUSA-N	808.019	3.444	0	1	KGAF	
COc1cc(OC)c2c(c1)O[C@](C(=O)O)(c1ccc(O)cc1)[C@H](c1ccccc1)[C@@H](C(=O)NCCCCNC(=O)/C(C)=C/CO)C2=O	195931747	PRGTYLFBJVWLAJ-VRXTUPKQSA-N	646.693	3.316	0	1	KGAF	
c1ccc2nc(CCc3cn4c(-c5ccc(N6CCNCC6)nc5)cnc(N5CCOCC5)c4n3)ccc2c1	222015831	JZURCRSDBQSBPW-UHFFFAOYSA-N	520.641	3.371	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(OC)c(c2)/C=C\NC1=O	238734588	ZBSVQPVKCVFMBL-ZKNVQOOISA-N	587.721	3.329	0	1	KGAF	
CCN1C[C@]2(COC(=O)c3ccccc3-n3c(C)nc4ccccc4c3=O)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC	255200175	BLOYLZXKYSEWHH-JMLCMBEMSA-N	729.871	3.143	0	1	KGAF	
C[C@]12C[C@H]3O[C@@]45OCO[C@@H]4CCO[C@H]5O[C@H]3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	255222922	KMLVLRFENCOQRL-DNZFTKFNSA-N	514.615	3.373	0	1	KGAF	
Cn1c(=O)c2c(nc(Cl)n2Cc2cn(C[C@@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)n(C)c1=O	299840016	USCURYKIFLGRCO-CKOJHNACSA-N	700.089	3.192	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	299885861	WEKBKUUVHZUQMW-TWJOJJKGSA-N	543.705	3.330	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C)cc(F)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127810	FZBMGECKGCXUCZ-SYKYGTKKSA-N	869.830	3.153	0	1	KGAF	
O=C1c2ccccc2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(Br)cccc21	587287279	SJTZVTDICNNLFN-QIMPWMGPSA-N	703.494	3.147	0	1	KGAF	
CC(C)(C)OC(=O)N1CCCc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc21	587304091	XIKCTBKTRZTNQB-CUOCVEGISA-N	677.703	3.325	0	1	KGAF	
COc1cccc(-c2c(Cc3ccc(OC)c(O)c3)c(-c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O)nc3c2oc2ccccc23)c1	587365986	PFCLXMPZVHJHGG-NQBLUHIUSA-N	843.835	3.070	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc3c(c(O)c2C(=O)c2c(O)cc4c(c21)O[C@H]1O[C@@]4(C)[C@H](O)[C@H](N(C)C)[C@@H]1O)[C@H](O[C@@H]1O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]1OC)C[C@@](C)(O)[C@@H]3C(=O)OC	587467605	BFPFOBWDYFPUKN-CZFGULACSA-N	964.027	3.474	0	1	KGAF	
COC(=O)c1ccc([C@@]2(c3cccnc3OC)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cc1	963663554	BTWPBLFXDHFXDB-NTBNWUQQSA-N	581.625	3.282	0	1	KGAF	
CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1CCCNC(=O)OCc1ccccc1	1857541900	QBLRPNFQUWGXPW-UHFFFAOYSA-N	646.749	3.330	0	1	KGAF	
O=C(O)[C@H]1[C@H](C[C@@]23CCCC[C@H]2CNc2ccccc23)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1	2356360862	QACGLJPBVFFDEW-YXQHEYFWSA-N	782.847	3.131	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C[C@H]4CCC[C@@]35CC[C@H]3[C@](C)(C[C@@H](O)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@]3(C)CO)[C@@H]45)[C@@H]2C1	2356365711	QUCDCJHHXUGGSI-FMBQYDTHSA-N	662.861	3.003	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)C[C@H]3NC[C@@]5(C[C@@H]6[C@H]([C@H](CCCN)c7cnc[nH]7)NC(=O)C67CCCC7)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@H]3[C@@]45C)[C@@H]2C1	2356398518	UNPPYNNGCBQRFA-MVOAIZQWSA-N	952.244	3.101	0	1	KGAF	
C[C@@H]([C@H]1CCCCCN1C)[C@H]1C=C[C@H]2[C@@H]3CC=C4C[C@@](O)(O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C	2356534855	KHHQBLYQUYGHNU-BZKYAARQSA-N	589.814	3.357	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@@H]2[C@@](C)([C@@H](O)C[C@H]3OC(C)=O)[C@@H]2C[C@H](O)O[C@@H]3C[C@@H](C4=CCOC4=O)C(C)=C3[C@@]12C	2356568675	OVOJZOGJIHRBMM-LVAVMGRQSA-N	600.705	3.151	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)C=Cc4ccc(O)cc4)O[C@@H](COC(=O)C=Cc4ccc(O)cc4)[C@@H](O)[C@@H]3OC(=O)C=Cc3ccc(O)cc3)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)ccc1O	2356765846	RNXDQKHOEWIRNH-SXBCACHPSA-N	998.940	3.063	0	1	KGAF	
COC(=O)C[C@@](O)(Cc1ccccc1)C(=O)OC1=C2c3cc4c(cc3CCN3CCC[C@]23C=C1OC)OCO4	2356769068	WAHNMIKDNXYEDN-KYJUHHDHSA-N	533.577	3.141	0	1	KGAF	
CCCCCC[C@H](C)C[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)O1	2356815507	CSJVUDGCIHMRRC-LNSFNMITSA-N	665.917	3.368	0	1	KGAF	
Cc1nc(N)sc1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1	3838289	IFCLYKYOVNGIHB-UHFFFAOYSA-N	595.682	3.222	0	1	KGAF	
O=C(NCCC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCc1ccccc1	4417108	SIWIUEYVXBQAOB-SSBOKUKZSA-N	559.663	3.209	0	1	KGAF	
COc1cc(-c2oc3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3c(=O)c2OC)ccc1OC(C)=O	14727370	VANXYOARHNDIEG-UHFFFAOYSA-N	514.439	3.178	0	1	KGAF	biogenic
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	26257612	RFIOXRBNOOOVFK-PZYJALBSSA-N	595.803	3.266	0	1	KGAF	
CCCCCCn1nnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O	28254445	YDTUSTDADUHRPH-MHZLTWQESA-N	565.700	3.071	0	1	KGAF	
CCCCC[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	31261007	ZVYMCLIDNNTNCL-BLLWMLRJSA-N	534.606	3.090	0	1	KGAF	biogenic
CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@H](C(=O)O)c2c[nH]c3ccccc23)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	49650037	GAMJGDOTHYYIAO-NSJVFKKDSA-N	713.744	3.454	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC[C@@H]3CCCCN3)cc(-c3ccccc3)n2)CC1	49756288	GMVDYMGRVZXKQH-AHWVRZQESA-N	609.724	3.314	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N(C)[C@H]3CCOC3)cc(-c3ccccc3)n2)CC1	49757010	CHHZSXIOHUMXCV-AHWVRZQESA-N	653.733	3.402	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCn1ccnc1	95607179	NSOBJSHXZLHPGH-KNVKFPPZSA-N	777.001	3.425	0	1	KGAF	
O=C(CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2cccc(I)c2)S1(=O)=O)Nc1nccs1	95609600	KVNMMQYWUYFLTJ-HFEYRCFBSA-N	750.637	3.366	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1	95736829	CAYVERVTSCJBAC-YDXRHMNESA-N	691.873	3.337	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CC2)O3)cc1	95832753	QXAOQHVOPCCVBV-GNMOFYLKSA-N	529.703	3.287	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95833051	WGJMZZVUHBZMRX-VHSZZVNMSA-N	601.747	3.337	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95847836	WOHYWJSEENQCMJ-DVHCVUMVSA-N	509.647	3.325	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1	95848024	UQFLYQXQOZGCNB-DYLHXGEVSA-N	557.667	3.490	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O	95849109	CPYXYTCZTVJBQA-CEYNDMKZSA-N	556.685	3.444	0	1	KGAF	
CCNc1nc(N2CCN(CCNC(=O)c3ccc(Br)cc3)CC2)nc2cc(OC)c(OC)cc12	105126286	LTTSPYFBBBPSJQ-UHFFFAOYSA-N	543.466	3.393	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)CCOc4ccc(F)cc4)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105131596	QBINAKVEEPFGQJ-SIKLNZKXSA-N	566.634	3.031	0	1	KGAF	
COC(=O)C[C@H](N)C(=O)N(Cc1ccccc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1	169348471	VIVSQIXPRYNJAE-NDEPHWFRSA-N	542.680	3.257	0	1	KGAF	
CC(C)(c1ncc(-c2cccnc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@H]3C=CC=C[C@H]32)[C@H](C(=O)NCC(F)(F)F)C1	169370615	MRGIWJDMKZRBCL-FJNQYZMBSA-N	752.835	3.233	0	1	KGAF	
COC1(OC)C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@@H]2S(=O)(=O)c1ccccc1	195478235	MAUOGJCYMNQDCN-POTDNYQPSA-N	555.674	3.091	0	1	KGAF	
O=C(O)[C@@H]1CCc2nc(NC(=O)[C@H](OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2C1	220907658	ZQJYEMRBJZEGPK-QVKFZJNVSA-N	520.629	3.144	0	1	KGAF	
COC(=O)[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]34C)C2(C)C)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O	257479767	LZWQMJKDWBMYDJ-OYIZPJQLSA-N	809.003	3.063	0	1	KGAF	endogenous,in-man
CO[C@H]1CN(c2nc(-c3cncc(OCCN(C)C)n3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	299833962	PWKDBGBWAKLUKV-HIFRSBDPSA-N	598.513	3.206	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cncc(OC)c4[nH]3)c2)cc1	586951806	AEQIHWCRALIEAL-MDZDMXLPSA-N	564.624	3.264	0	1	KGAF	
Cc1cc(C)c2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2c1	587231296	PGWFAMSBCWYSID-UHFFFAOYSA-N	641.803	3.380	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(-c4ccc(Br)cc4)no2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283848	WIRCJBWKTCIUGM-CVIZDBQZSA-N	668.449	3.055	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cc(Cl)ccc2Cl)([C@H]2CCOC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285961	OCFFBCNKOVEMDD-SFQCGBEKSA-N	661.487	3.135	0	1	KGAF	
NCCCCNCC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CC(N)=O)Cc1cccc(F)c1)Cc1cccc(F)c1)Cc1cccc(F)c1)Cc1cccc(F)c1	653873815	QOOUZWWSLKNVSA-UHFFFAOYSA-N	934.049	3.039	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1cnn(-c2cccc(Br)c2)c1	961784475	NLXVRDDDIDRFPZ-KCHLEUMXSA-N	602.489	3.416	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2C12CCN(c1ncccc1C(F)(F)F)CC2	961786736	OQCCTEGFICUXFW-UIOOFZCWSA-N	595.622	3.288	0	1	KGAF	
CN1c2ccccc2[C@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)[C@@H](C(=O)Nc2ccc(F)cc2)S1(=O)=O	962978026	QEDQDWOYUCHCFS-YBGOQADZSA-N	565.957	3.387	0	1	KGAF	
COCOc1cccc([C@]2(c3ccncc3)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1	963666736	LDMQWHBCMDYQIS-LYVYPOQBSA-N	553.615	3.470	0	1	KGAF	
Nc1ccccc1NC(=O)c1ccc(CNC(=O)CN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1	1772600288	WMFNNWNGJNMASB-UHFFFAOYSA-N	520.973	3.427	0	1	KGAF	
CCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCCC[C@H]1O[C@H]3[C@H]4C[C@@H]([C@H]3O1)[C@@H](C(=O)NCCNC(=N)N)[C@@H]4C(=O)NCCNC(=N)N)C2=O	1857540429	CPJCWCSEMZIUIX-FWNOFEDZSA-N	803.022	3.349	0	1	KGAF	
CC=CCOc1ccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c(=O)n1	1857546744	YCHXUWFPDQYFIU-WINSJALPSA-N	583.550	3.318	0	1	KGAF	
CC(C)OC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1	1857600261	OYHFOGISVLHCLK-JOCHJYFZSA-N	531.606	3.194	0	1	KGAF	
COc1cc(C[C@H](OC(=O)C=Cc2cc(O)c3c(c2)[C@@H](C(=O)O)[C@H](c2ccc(O)c(OC)c2)O3)C(=O)O)ccc1O	2356516446	YCXKATJNRMBGED-DMDYGQEQSA-N	566.515	3.375	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O[C@@H](OCC(=O)O)[C@H](O)C(=O)O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	2356533884	CGACRJSIKAAWCW-PMTFKYRTSA-N	810.931	3.020	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C)Oc2ccc(O)c(c2)C=CNC1=O	2356592636	DXPDHISZCSUSCO-PVMQLTBVSA-N	647.817	3.076	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@@]34CCC5=C[C@H]([C@@H]6CC(=O)N[C@@H]6[C@H](CCCN)c6cnc[nH]6)[C@@H]6[C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)[C@](C)(CO)[C@@H]7CC[C@]3(C)[C@@]5(CC=C4[C@@H]2C1)[C@@]67C	2356659773	RJCXZNWXYLJPGB-RRBUCGFASA-N	907.159	3.289	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(O)cc(C=Cc3ccc4c(c3)[C@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)c2)[C@@H](O)[C@H](O)[C@H]1O	2356662182	FICNVOULKMUCLH-NJOUYUIJSA-N	616.619	3.124	0	1	KGAF	
CCN[C@H](CCC1=C[C](N)NC=C1)COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O	2356853231	MJXCHGKQGMKVAE-MGYCSIEHSA-N	655.813	3.255	0	1	KGAF	
CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)O)NC(=O)NCc1ccc(OP(=O)(O)O)cc1	13606489	OJGGZVLDGHDLDX-FQEVSTJZSA-N	513.528	3.010	0	1	KGAF	
CC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)c1nc(Cc2ccc(C(F)(F)F)cc2)no1	14944817	NCNFOMVSWVEWQY-PMACEKPBSA-N	570.461	3.465	0	1	KGAF	
O=C(N[C@@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1)[C@@H]1CSCN1	25201167	KWHOBGQIJKGTRD-LSTHTHJFSA-N	504.534	3.076	0	1	KGAF	biogenic
CC(=O)NCCC(=O)NCCCC[C@@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1	26384693	OKTUZNGKZRYACT-CZNDPXEESA-N	652.796	3.465	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccc2oc(=O)sc2c1	27192216	QRADIOKLZGXVEZ-DCFHFQCYSA-N	580.615	3.135	0	1	KGAF	
COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1ccnc(Br)c1	28757311	YSMIAERLAYBAGA-UHFFFAOYSA-N	558.429	3.218	0	1	KGAF	
COC[C@@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)OC	49695173	FMJKXKPPBJGTCN-JVEPGKPJSA-N	663.740	3.441	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC	82197122	PPJQAKUMXCQZAU-GVXSCFBNSA-N	512.647	3.142	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC	82237054	SRSSCXQFNJWBNL-IMRHEYAYSA-N	507.075	3.402	0	1	KGAF	
CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(OC[C@H](O)CO)c2ccc(F)c(F)c2)c1Br	84586870	HUNKRAKTFQRWLG-ZOIIRCJOSA-N	594.453	3.403	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)C	95820678	STGWCSQNSTYFHE-DVHCVUMVSA-N	506.647	3.070	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NC(=O)C3CC3)cccc2C1=O	95835886	JIVQHRCMRGEILI-NXMSCROESA-N	509.603	3.085	0	1	KGAF	
CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@H]21	95892341	FVXBGMBMLZPPSG-BSIFCXSSSA-N	559.538	3.076	0	1	KGAF	
CC(C)(O)CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1	96169666	MTJGYWYWEIRNAC-UHFFFAOYSA-N	520.659	3.436	0	1	KGAF	
O=C(c1nn(-c2cccc(CN3CCC(F)CC3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112941919	OSJSJGIBSISUIR-UHFFFAOYSA-N	524.618	3.233	0	1	KGAF	
O=C(O)[C@@H](CO)NCCNc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O	114711511	VDEHTGUHJFGNKC-HOUBMWHVSA-N	511.667	3.124	0	1	KGAF	
CN1CCC[C@@H]1CCN1CC(=O)N(CCc2ccccc2)[C@@H](CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(N)=O)C1=O	169356551	IVGCRCSKSLLERP-VPUSJEBWSA-N	616.590	3.006	0	1	KGAF	
CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@@H]2C[C@H](C)[C@@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O	169360956	CGTSIOOWWWIZQG-KKXHPEFZSA-N	886.122	3.432	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c3ccco3)c3ccccc3)C(C)=C1C2(C)C	169372605	OZLOKBVNWFMQFL-YYXVVQPZSA-N	843.879	3.329	0	1	KGAF	
CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@@H]2O[C@@H](C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169706002	XMTXQDIZYVDCJX-LPRHNIHVSA-N	509.569	3.095	0	1	KGAF	
COc1cc(OC)nc(NCCn2cc(NC(=O)c3ncoc3-c3cccc(N4CCCC4)c3)cn2)n1	201565035	AWCUNHPJPKROQH-UHFFFAOYSA-N	504.551	3.310	0	1	KGAF	
C[C@H](Nc1ncnc(N)c1C#Cc1cnc(N)nc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1	209626740	RDWJSROLIHHVPU-HNNXBMFYSA-N	509.961	3.356	0	1	KGAF	
C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1)c1ccccc1	299878502	JEPVOSIJQBCPEB-NWSMARCJSA-N	570.690	3.409	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2	299882779	QIKDPKCFFYLDHI-GSEMILKTSA-N	630.742	3.426	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)COc4cccc5ccccc45)C3)nc(NC[C@@H](C)O)c2cc1OC	299885220	VBZMSOSZMINGMT-UYAOXDASSA-N	531.613	3.367	0	1	KGAF	
CCOc1ccc([C@@]2(c3ccc(Cl)c(N)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587285979	OJCUETAKAHPSNA-CBECFOCPSA-N	692.117	3.474	0	1	KGAF	
COc1cccc([C@@H]2CCCC[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c1	587305175	CVKDCFHTCVTHIO-RZCPZWHGSA-N	620.651	3.001	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(OCc2ccccc2)c1	587306591	KGRZAHSGUQNIIG-NVGCTPTOSA-N	658.656	3.225	0	1	KGAF	
Cc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc12	587312709	QSBJRCGNDAOHND-PUJFXAHDSA-N	586.593	3.099	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1cc(Br)cc2c1OCC2	961953435	RNIKLBNEPFKXFA-KKUQBAQOSA-N	578.463	3.165	0	1	KGAF	
COc1cc2c(cc1OC)[C@@H](c1c(N3CCOCC3)nc3ccccn3c1=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963796823	VTDNEPMINKEFCV-LJAQVGFWSA-N	593.640	3.387	0	1	KGAF	
N[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCC(=O)NCCS(=O)(=O)O)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F	1857553494	DRXGSZCTGAQJMP-HXUWFJFHSA-N	734.841	3.137	0	1	KGAF	
C[C@H]1CC[C@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@]32C)N(C)C1	2356339127	GRPUWGWLJURVLD-AOAYVLPNSA-N	591.830	3.376	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O[C@@H]3OC[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@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	2356489660	FQQHBSIHBIECLU-YJSZDYHZSA-N	764.950	3.048	0	1	KGAF	
CC[C@H](CO)CC[C@H](C[C@@H](CCc1cc(CC2=C[C](N)NC=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O	2356828997	RKYIBEGHGLQXIX-BUUDZMLXSA-N	517.643	3.420	0	1	KGAF	
C[C@@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356830165	JFAHLVMHOMALOB-GTPRGIHDSA-N	505.696	3.440	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@@H]2N[C@@H](C)CC[C@@H]2CC2=CCNC(N)=C2)c1O	2356831268	JNRRTNXQEHZVNQ-VSGWZTJJSA-N	682.859	3.482	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)C[C@]2(C)[C@H](CC[C@H](C)[C@@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C	2356837352	LJNMHPFLAKKPEX-BOYSZLMFSA-N	573.639	3.115	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2C[C@H]3C[C@@]45CCC[C@@H]4C=C3C[C@H]2c2cccc(c2)C[C@H]2C[C@@](C)(C[C@H](N)N2)NC[C@](O)(CC(=O)O)CC5)[C@@H](N2CC=NC2)C[C@H]1O	2356841779	MHPKRPLSYGEZBC-FGIKFSESSA-N	747.038	3.415	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H](CC3(c4ccccc4)CCCCC3)[C@H]2C(=O)O)ccc1O	2356855279	RBPGIJISVARBNJ-QCUADORNSA-N	799.874	3.291	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc2ccccc12	61946390	XVJRXGRWNAMAGP-FHAGJXEFSA-N	508.623	3.120	0	3	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC	3946139	HBTLHUNAYHJKLO-CQJMVLFOSA-N	551.769	3.260	0	1	KGAF	
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(F)c2)c(I)c1)C(=O)O	27618833	VTISSSXXCFONHD-LBPRGKRZSA-N	543.070	3.487	0	1	KGAF	
Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1	28898227	BNMNXPAFKBDIBX-BTYSJIOQSA-N	545.596	3.050	0	1	KGAF	
C[C@H]1c2ccccc2CN(C(=O)[C@H](N)Cc2ccc(O)cc2)[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	49765395	FHYMFNMJTKMYQF-IIBCZLDISA-N	648.760	3.316	0	1	KGAF	
OCC12C(c3ccccc3)C3(CO)C4N(Cc5ccc(O)cc5)C1C1(CO)C(c5ccccc5)C4(CO)C3N(Cc3ccc(O)cc3)C21	58574878	LVJJNVPEHFNADC-UHFFFAOYSA-N	646.784	3.427	0	1	KGAF	
N=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)CCCCCCC(=O)NCCC(N)=O	58592404	PDRWQVBFNOAQSU-WJOKGBTCSA-N	699.853	3.078	0	1	KGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)COCc1ccccc1)CC3	82200934	DKCIQXGWYYDQJT-LJQANCHMSA-N	531.613	3.248	0	1	KGAF	
CC(C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82237027	ANVMSHXDUXYNNU-XZOQPEGZSA-N	505.059	3.156	0	1	KGAF	
C=CC1=C(C)[C@@H](Cc2[nH]c([C@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O	86041569	GVQYIMKPSDOTAH-LYGOBDSISA-N	716.744	3.149	0	1	KGAF	endogenous,in-man
CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	95607765	YAWDIXVIMRZNCX-UCXADOICSA-N	752.851	3.483	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)C(=O)c2ccncc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95835062	ODNWKNHKBXENDA-MSCBGTKOSA-N	656.806	3.184	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95847923	WOHYWJSEENQCMJ-SEXOINJZSA-N	509.647	3.325	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1	95899241	MPIVLFKNNLWJON-XHYJFUKLSA-N	504.580	3.070	0	1	KGAF	
Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1	100097150	UOBMFSXQYMYHJB-WDPBYUKPSA-N	500.599	3.128	0	1	KGAF	
CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(F)c(F)c3)C[C@H]2C)c(=O)c1=O	101088906	OGDRYVXEJHZFBB-CQSZACIVSA-N	518.948	3.111	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)OCCOCCN3CCNCC3)cs2)c1	104961797	IPMXIMRMXWBBSO-MHZLTWQESA-N	614.790	3.324	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NCCC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O	169366646	YWNFSSLUXRHEJU-KKKIVUQOSA-N	805.104	3.221	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OCC2CCCC2)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1	169701291	YMAJDVNUMNUNJO-DITALETJSA-N	762.905	3.494	0	1	KGAF	
Cc1cc(CN2CCC(O)CC2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O	169711475	VWBYQEBIOQYGPS-UHFFFAOYSA-N	527.419	3.128	0	1	KGAF	
COc1cc(C2=C(c3cn(CCCNC(=O)[C@H](N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC	200626327	JZBWCAHLSGAKDG-OAQYLSRUSA-N	548.640	3.114	0	1	KGAF	
CN(C)CCNC(=O)[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1	206937939	BUFAZLRKDOFTLN-QHCPKHFHSA-N	545.585	3.425	0	1	KGAF	
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](CC[C@@H]6[C@H]5CC[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@H]1O	254025883	WDJUZGPOPHTGOT-LJKGJAPPSA-N	764.950	3.247	0	1	KGAF	
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@]3(C(=O)O)CC[C@@H]3[C@](C)(C(=O)O)[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@@]34C)[C@H]2C1	255209580	FNURRAZMZQOODR-TUSJOBBCSA-N	678.816	3.186	0	1	KGAF	
C[C@H]1CCCCCC[C@@H](C)C(=O)O[C@H]2/C(=C/Cl)C=C3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@]32O5)[C@@]4(O)[C@@](C)(O)C1	255286688	ZCDHQVMLPIKRFK-JYWKHTHESA-N	717.252	3.324	0	1	KGAF	
O=C1CCc2cc3nc(CCNS(=O)(=O)c4cc(Br)ccc4Br)[nH]c3cc2N1	586942756	INKSVXRHLGFNKR-UHFFFAOYSA-N	528.226	3.494	0	1	KGAF	
O=C(O)Cc1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586994261	RIHIBARCEBTWDK-UHFFFAOYSA-N	530.558	3.467	0	1	KGAF	
O=C1c2ccccc2[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(Br)cccc21	587287280	SJTZVTDICNNLFN-RRLNBCJNSA-N	703.494	3.147	0	1	KGAF	
CN1CCC([C@@]2(c3cccc(NC(=O)c4c(F)cc(F)cc4F)n3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587290095	SLYVHBYISVBCIB-AHTOEPSCSA-N	793.748	3.198	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OCc4ccccc4F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587294574	OPGGLHJQCKFXIN-ZRNVJYDMSA-N	646.620	3.355	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccc2c(c1)CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295166	KCZCETZEYMWSJO-YULGHUALSA-N	663.676	3.085	0	1	KGAF	
COC(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587306524	JYVLOONQYGFQOK-QCHCXUROSA-N	670.667	3.022	0	1	KGAF	
CC(C)(C)[C@H]1CCC[C@]2(CC1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587313835	VYOAAPQFOHPIFC-QIYPGRGRSA-N	584.662	3.261	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(S(C)(=O)=O)[C@@H](C)C5)cc4)nc32)c1	1772583723	FYNKUVJOUFXTGD-SFHVURJKSA-N	532.630	3.154	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@H]2[C@H]4C3)cc1	1772617760	JVINLJIUYCLBEU-MGWBFRQYSA-N	588.723	3.048	0	1	KGAF	
CN1CCN(CCOc2cccc(N=c3nc(N4CCOCC4)cc(-c4ccc(Cl)cc4)[nH]3)c2)CC1	1857540058	CFILYOGDMSZPLI-UHFFFAOYSA-N	509.054	3.425	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)OCCN(C)C)cc2)o1)[C@@H](CC)N(O)C=O	1857571586	IIHGBJYLFDXNJG-DHIUTWEWSA-N	544.649	3.291	0	1	KGAF	
CC(C)NC[C@H](O)COc1ccccc1CCCC(=O)NCCCNC(=O)CCCc1ccccc1OC[C@@H](O)CNC(C)C	1857615786	CEWLLKDQQHYNFQ-CONSDPRKSA-N	628.855	3.130	0	1	KGAF	
COC[C@@H]1OC(=O)[C@]12N(C)C(=O)[C@H](C)[C@]2(O)[C@H](C[C@H](C)[C@@H](O)C=CC=CCNC(=O)C(C)(C)[C@H](O)C(C)=CC=CCC=Cc1cnc(C)o1)OC	2356378732	UWVACVANDOOIFF-WDHMOMCXSA-N	713.869	3.056	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)C=Cc3ccccc3)CC[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](O)[C@@H]2OCc1ccccc1)[C@H]3O	2356401313	ZGXXBIDDOHJYQI-SEFXQKPQSA-N	580.674	3.191	0	1	KGAF	
CC(C)C(=O)CC[C@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35C[C@@H](O)[C@@]12C	2356754045	AGMJUPUULBHOMX-MDKBVWELSA-N	636.867	3.194	0	1	KGAF	
CCOC(=O)C1=C2C=C[C@@H]3C(=C2c2c(cc4c(c2OC)C[C@@H](C(C)(C)O)O4)O1)CCC(=O)[C@@H]3c1ccc2c(c1)=CCN=2	2356873382	ZEMNLQQPUDHSRU-KHWNGSORSA-N	567.638	3.479	0	1	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2	758317	BQFRTDOWSMVZAY-SQHAQQRYSA-N	537.657	3.449	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(O)cc1)O[C@H]1CO[C@H]2OCC[C@@H]12	14946346	MXZUOYJAKKUHJB-AJIIGFCHSA-N	590.695	3.107	0	1	KGAF	
O=Cc1cccn1-c1ncnc2c1ncn2C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	26576824	BPJAWQQZGRAANE-SANMLTNESA-N	521.625	3.198	0	1	KGAF	
CC(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	27214870	KXSJXXMBDYKTKV-VSGBNLITSA-N	560.098	3.389	0	1	KGAF	
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(S[C@@H](CCO)C(=O)O)O1	27708321	ZPJYUPAWELQATJ-UBMIFXKHSA-N	528.614	3.332	0	1	KGAF	
CNc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc2s1	28521700	KWIBJGUCBSHWJI-HHJUPYMQSA-N	618.778	3.445	0	1	KGAF	
NC(=O)CC[C@H](NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	28761544	ZMSAGJWMPYKHKK-UNCTUWKVSA-N	609.616	3.446	0	1	KGAF	
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1OC(=O)c1cc(C(F)(F)F)nn1C	28958499	JUZGVTRVFSQERH-UHFFFAOYSA-N	594.494	3.447	0	1	KGAF	
C[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29554980	BAJZSMOBTNDNNM-RXFWQSSRSA-N	540.620	3.030	0	1	KGAF	
O=C(N[C@@H]1CSCCC[C@@H]1OC(=O)c1ccc(C(=O)[C@H]2C(O)=CC=C[C@H]2C(=O)O)c(O)c1)c1ccc(O)cc1	43938894	GMWGOKOUAIZYCL-MYSJAJEPSA-N	553.589	3.460	0	1	KGAF	
CN1CCN(Cc2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)CC1	58591906	KOIKIOIHIGLQAU-GDLZYMKVSA-N	514.722	3.118	0	1	KGAF	
Cc1ccc(-c2nc(C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)OCCN)co2)cc1	82072474	DDDGQEJLSLPNOF-QFIPXVFZSA-N	508.575	3.347	0	1	KGAF	
Cc1cccc(Nc2nc3cc(C(=O)NCc4cccc(C(N)=O)c4)ccc3n2CCN2CCOCC2)c1	82191427	YHIFLHWODUFNMA-UHFFFAOYSA-N	512.614	3.449	0	1	KGAF	
C[C@H](O)CN1CCN(c2cc(F)c(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2F)CC1	95574989	HDPANDPHTIZLQJ-SFHVURJKSA-N	571.654	3.317	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H]1C	95687904	HBGRBISSXVZFFG-JXQFQVJHSA-N	512.607	3.310	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95846168	YJZQJXHMOOPQPU-KMEZTADASA-N	604.129	3.175	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1	95886686	NECOSCBZKAAWKZ-GEEWNISJSA-N	550.677	3.358	0	1	KGAF	
CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1	95889460	RMESLOKDPTXCEQ-CUWPLCDZSA-N	505.493	3.474	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCCCC1	95901354	LAKKLMAURSLPRJ-KRAAZVCLSA-N	504.580	3.024	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	104454829	FPACQFDGUPFRGY-SMCANUKXSA-N	634.774	3.040	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3F)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104613328	GUFAATVDDAGQBS-XNMGPUDCSA-N	533.600	3.409	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)CCOc3ccc(F)cc3)nc(NCCCN3CCOCC3)c2cc1OC	105111511	CENQHOJKTVTIEP-UHFFFAOYSA-N	584.693	3.284	0	1	KGAF	
COc1c(OC[C@H](O)CN)cc2oc3cc(OC[C@@H](O)CN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	148454112	JYPOXJCPFCGSAM-RBUKOAKNSA-N	556.656	3.075	0	1	KGAF	
OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(O)cc3)c3c(c2)O[C@@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	166170520	NHYFNLFVNSLRES-KGFZEFQWSA-N	616.619	3.124	0	1	KGAF	
CO[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)/C=C/C(=O)O[C@H](C)[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)/C=C/CCC(=O)[C@H](C)C[C@@H]2C)[C@@H]1O	255263163	RQWDUKIJTQJQTG-IQSOQJCKSA-N	670.837	3.356	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(C(=N)N)cc4[nH]3)c2)cc1	586952078	FPYKZMXUTOTHFR-KHPPLWFESA-N	575.651	3.145	0	1	KGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Br)cc(F)c4[nH]3)c2c1)N1CCOCC1	586962804	ZOTHKOFVKLYBEY-UHFFFAOYSA-N	507.341	3.406	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(Br)ccc(Cl)c2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289001	APZQTISERSJMIJ-BPVHMPAHSA-N	653.837	3.192	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(Cl)nc(Cl)n2-c2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291295	OPLHXZAETPNOAU-BOWHVVBNSA-N	657.459	3.130	0	1	KGAF	
CCCCCN(C)c1ccc(F)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294344	NHJOYHMKHJOPKA-CUOCVEGISA-N	639.673	3.403	0	1	KGAF	
CCCCCOc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587308403	NNVCQPCZHCEDBQ-HJSWHDQHSA-N	638.666	3.215	0	1	KGAF	
CC(C)(C)[C@@]1(CCc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587309634	DJDHCQDFJBXAMN-CUNUCGBXSA-N	606.668	3.314	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c1=O)O2	587395816	UIMADPMORYLRIG-RUZDIDTESA-N	539.592	3.343	0	1	KGAF	
COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)[C@@]1(NCCc3cccc(-c4ccccc4)c31)C(=O)N2	962662822	GDJKNQYYPNQXLQ-KMRXNPHXSA-N	503.624	3.495	0	1	KGAF	
C[C@]1(c2ccc3nc(N)sc3c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963667942	PYEQNIUHXHJMMB-CLHVYKLBSA-N	502.596	3.256	0	1	KGAF	
Nc1ncc([C@H]2CC[C@H](O)[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1	1772604733	VUBSZMVTSXUNEP-VIWXFRHCSA-N	563.399	3.219	0	1	KGAF	
C[C@H](N)C(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)O[C@H](CO)[C@@H](O)[C@@H]1O	1857605226	XKOLRHKVAPICGI-SKIFGBQVSA-N	646.866	3.009	0	1	KGAF	
CCCNC[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	1857615874	WWIVIBXZROMNQY-ZMUVAFLASA-N	573.511	3.142	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@@H](C3(c4ccccc4)CCCCC3)C(CCCO)=C[C@@]21C(=O)O	2356363543	MRUWLUOXSHJVOF-FTHSIPJJSA-N	853.922	3.108	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3C(=O)C[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@@H](C)[C@H]1O	2356468751	OUFILFGLPFKDLD-KZVAUXPCSA-N	532.674	3.318	0	1	KGAF	
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)CC[C@]2(C(=O)O)C[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356535078	NZQYKLUUXPXSEM-MCHUJEAYSA-N	650.850	3.001	0	1	KGAF	
COC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@@]3(C)C=C3[C@H](CC[C@@]3(O)COC)[C@H](C)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1OC=CC(C)C	2356742322	IZZIZHGPMWXMBD-FMNGZZCHSA-N	594.786	3.497	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c([C@H](c3cc[nH]c(=N)c3)[C@@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C](N)C=C1	2356835796	DBQPQGSLRZENDP-NIUMTELLSA-N	739.802	3.228	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1F)C(=O)c1ccccc1	4500084	RPXAAQIQLTZASL-AOYPEHQESA-N	503.574	3.400	0	1	KGAF	
CCC(=O)[C@@]1(O)C(=O)N2C(=C3C(=O)OCC[C@@H]31)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@H]2c1ccccc1	8019011	FXYVMSFAHLAFQE-RRIABGHYSA-N	530.577	3.018	0	1	KGAF	
COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1ccnn1	27214853	UKDQKOQGYBASEO-UHFFFAOYSA-N	532.605	3.450	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CC(C)C)C(=O)NCc1ccccc1	27430225	SMGJLVKJUBCWKY-STXQHDJLSA-N	519.690	3.416	0	1	KGAF	
CC(C)C[C@H](NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C)C(=O)NCCCCN	36221197	JWKZUHLNUALVKF-JDQWRZLVSA-N	631.862	3.377	0	1	KGAF	
O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1	40952155	LOICCZOEFBEJCZ-UHFFFAOYSA-N	500.042	3.182	0	1	KGAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc4c(c(OC)c3[C@]2(O)[C@@H]1OC(C)=O)OCO4	42852174	ZWGZFGVICLTCML-FBXUSQSGSA-N	548.544	3.426	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)N2CCCNCC2)cs1	82074530	VHTUBWQHOWASBC-QFIPXVFZSA-N	508.644	3.346	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1	82236037	TXTSLEOSTUIJBX-CLJLJLNGSA-N	520.674	3.398	0	1	KGAF	
Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)[nH]n2)cc(N2CCN(CCO)CC2)n1	84652063	APKGZIMGNRKAIK-UHFFFAOYSA-N	542.644	3.459	0	1	KGAF	
O=C(NC[C@H]1OC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H]1NC(=O)OCc1ccccc1)OCc1ccccc1	86000561	BGDUILZGDVWCSC-SDHSZQHLSA-N	547.564	3.428	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95826068	XZPJZQRXIJDAIW-LJKQEARRSA-N	599.710	3.405	0	1	KGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1	95885106	LGPONOAYVPFFDU-HPQIJTKRSA-N	515.610	3.205	0	1	KGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]2CO3)c1	95893183	RKECGHSSKXUWCJ-VCOUNFBDSA-N	535.519	3.397	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)CSC(=S)c4ccccc4)C3)nc(NC[C@H](C)O)c2cc1OC	105131224	RIMJZZULBKOYPF-WMZOPIPTSA-N	541.699	3.244	0	1	KGAF	
Cc1c(N2CCN(Cc3ccc(=O)[nH]c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F	116977094	NCLUHSXHGBFGGC-SANMLTNESA-N	612.628	3.235	0	1	KGAF	
CC(C)C[C@@H](NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C)C(=O)NCCCCN	195325120	JWKZUHLNUALVKF-NBUDLMEMSA-N	631.862	3.377	0	1	KGAF	
Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2c(n1CC(=O)O)CCNC2=O	205457384	WROJWHDKZMSTDT-UHFFFAOYSA-N	522.501	3.489	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCc4c(Cl)cc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282541	PAWFLGOWDMLXKX-KMXQDNLBSA-N	661.885	3.154	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(Cl)c1OC(C)C	587286117	WXBWHOGBVUDBIM-WSWROVAQSA-N	645.057	3.086	0	1	KGAF	
O=C(O)c1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1F	587289058	BOBBRZPAWJEONU-GVIVXNPMSA-N	660.603	3.142	0	1	KGAF	
Cc1c([C@]2(c3cnn(C)c3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc(S(C)(=O)=O)c1C1=CCON1	587606659	IPCZNLCJQFNFOA-ABYGYWHVSA-N	575.599	3.324	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1nc2ccccc2n1C1CC1	961790288	UMEDZJLYYRUWKT-RZDMPUFOSA-N	537.620	3.152	0	1	KGAF	
CCCn1cc([C@@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c(C(F)(F)F)n1	961957170	ZFVAAXFVDOKMEN-HJOGWXRNSA-N	557.573	3.093	0	1	KGAF	
O=C(Cc1ccccc1)N=c1ccn(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c(O)n1	1857583464	UGKJGXXNOYNSQL-UHFFFAOYSA-N	502.600	3.314	0	1	KGAF	
COc1cc2nc(/C=C/c3cccc(F)c3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC	1857632460	QKINSRUBGYPCOM-VOTSOKGWSA-N	515.611	3.356	0	1	KGAF	
Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc3ccccc32)c1	1857757789	UQPHCFHWXAYPSB-UHFFFAOYSA-N	530.653	3.268	0	1	KGAF	
CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)CCCCCCC(=O)O	1857767660	PXVNZGGLKJLEOS-YTTGMZPUSA-N	605.644	3.440	0	1	KGAF	
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)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H]2OC(=O)c1ccccc1)[C@@]4(C)O	2356345848	CAEARXJBKWWZOC-GYERNQEBSA-N	929.925	3.450	0	1	KGAF	
C[C@@]12CC[C@@H](O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)[C@](C)(CO)[C@@H]1CC[C@]1(C)[C@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)O)CC(=O)[C@]3(C)CC[C@@]21C	2356730087	FSMNQWHKVQFXMJ-SGQIGPNOSA-N	662.817	3.302	0	1	KGAF	
CC1=C[C@H]2C(=O)O[C@H]3C[C@H](CC=C(C)[C@H](O)[C@H](C)C=CC=C(C)[C@@]2(O)[C@@H](O)[C@H]1O)O[C@@]1(CC[C@H](C)[C@H](C)O1)C3	2356803321	WYMMIJZRPKXGNI-BWFOKKRUSA-N	546.701	3.487	0	1	KGAF	
CC(=C[C@@H]1[C@H](C(C)=CC[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C(C)=C[C@]2(C)[C@H](O)C[C@H](O)[C@@H](C)[C@@H]12)C(=O)O	2356804730	ZKOFNQJFSBAGJP-OFSODCJFSA-N	566.776	3.446	0	1	KGAF	
O=S(=O)(O)OCc1cc(O)c(OS(=O)(=O)Oc2c(O)cc(COS(=O)(=O)O)c(Br)c2Br)c(Br)c1Br	2356816521	DCDWRRGMMLHFRK-UHFFFAOYSA-N	818.037	3.489	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H](CCO)C2=CCNC(N)=C2C2=CCC4=C2[C@@H](CC2=CN[C@@H](N)C=C2C4)[C@@]1(C)O3	2356852832	QTVXCKNBXZJQRZ-OXBWZROCSA-N	708.812	3.477	0	1	KGAF	
O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O	169303835	YACRYTQLPVNULP-WDYNHAJCSA-N	618.775	3.390	0	3	KGAF	
COc1ccc(CCN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1OC	933121	URDVDKMYTJHRPJ-UHFFFAOYSA-N	525.048	3.438	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)O	13861398	NFWGGZOXEYJKCJ-HZKQSDJQSA-N	515.692	3.213	0	1	KGAF	
Cc1cc(C(=O)Nc2ccc(N3CCNCCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1	28233257	XKWFITBTBHJPRG-UHFFFAOYSA-N	535.601	3.455	0	1	KGAF	
NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@H](CC(=O)Nc2ccc(Br)cn2)C(=O)N2CCCCC2)cc1	28365096	FDRKJXHUGXZBQD-JOCHJYFZSA-N	614.522	3.298	0	1	KGAF	
CC(C)[C@H]1C(=O)N2CCC[C@]2(O)[C@H]2O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)CN12	43815531	SXABZWSEWJTRJP-CSDRDYCDSA-N	626.596	3.276	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(OC)CC3)nc(-c3ccccc3)n2)CC1	49679368	MYIHHVKKBPPOTI-VWLOTQADSA-N	624.739	3.193	0	1	KGAF	
CCOC(=O)CN1C(C)=C(C(=O)NOCc2ccccc2)[C@@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C1C	49807783	YTKRBAXKPYDSRW-PWUSVURUSA-N	604.748	3.138	0	1	KGAF	
CNCc1ccc(Cl)c(CN(C(=O)[C@@H]2CNCC(=O)N2c2cnc(OCCCOCc3ccccc3OC)nc2)C2CC2)c1	73200460	QOSQMMVJFZHUIU-NDEPHWFRSA-N	623.154	3.340	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O	82235892	YKIGIAHSCXHKPL-IEZKXTBUSA-N	543.753	3.166	0	1	KGAF	
CCCC[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCC)N(C)C)C(N)=O)N(C)C	84670827	MBAIWBBOXNRDFN-LTLCPEALSA-N	746.010	3.391	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccn(-c3cccc(F)c3)c2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	95611432	DYKNOWOXJACNMI-KRXYOAFOSA-N	738.783	3.397	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)C2=O	95833027	UGWYHUMMXSJLSL-LLJLJFOGSA-N	555.632	3.329	0	1	KGAF	
O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@]12CCN(S(=O)(=O)c1ccccc1Cl)C[C@H]2O	96167549	HOEIVAXYAXPMJR-QUCCMNQESA-N	504.914	3.417	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1N(C(=O)[C@@H](NC(=O)NC2CCCCC2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939015	DYYWTRNGBYIDDH-ITHJLQSDSA-N	607.796	3.162	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2	104341754	CNBPZJYPTHPAOO-ZNFSXRAMSA-N	566.699	3.134	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@@]13OC2(C)C	138627991	UNHCEURWPMIHQE-FRWJRTKQSA-N	500.588	3.450	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2	164231806	FKHSPQQQQSCTHN-URLMMPGGSA-N	667.804	3.427	0	1	KGAF	
O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)NCCO	169354977	UTXXBPIQUMLLMT-IRJFWKGISA-N	510.606	3.110	0	1	KGAF	
C[C@H](c1cc(C(=O)N2CC[C@H](O)C2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1	169701219	HZZBKALMRDSISL-IERDGZPVSA-N	513.541	3.312	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3cc(C#N)ccc3C2=O)CN1	207637277	MPWIGZHHNCNVOO-KBMIEXCESA-N	585.659	3.160	0	1	KGAF	
Cn1ncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)c1C(=O)NS(=O)(=O)C(F)(F)F	219147835	IZXPGSOJEDBUKP-MRXNPFEDSA-N	570.981	3.114	0	1	KGAF	
CS(=O)(=O)[C@@H](c1nnc(C[C@H]2SC(=O)NC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1	222024234	FOURCEVMOOIJLT-WBVHZDCISA-N	500.583	3.374	0	1	KGAF	
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	238784079	JIJATTFJYJZEBT-CNIYQKICSA-N	698.766	3.072	0	1	KGAF	
C[C@@H]1CC[C@@]2(NC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	255280915	XMLLJGHZPHTUKK-NRRRBBQTSA-N	575.787	3.111	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	299804996	FIJISNNFRZGICM-DFSZVLPOSA-N	805.915	3.076	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)CC1	587092030	QQBZDLOZZMHIMF-UHFFFAOYSA-N	555.598	3.118	0	1	KGAF	
Cc1ccc([C@@]2(c3ccc(N)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587297659	IZCQSXFFBXZXIV-NVGCTPTOSA-N	641.673	3.039	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(COc4ccc5c(c4)CCC5)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587316580	QKGIMNNLQUWGTF-NVGCTPTOSA-N	658.656	3.298	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@](CF)([C@H](CC(=O)OC)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)CC2=O	587467818	UEMSWUVLZJJTPE-MQKNLQNQSA-N	866.941	3.296	0	1	KGAF	
CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587842222	SWBHPALPCGJZFL-VOIUYBSRSA-N	555.466	3.340	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)Oc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)CC1	653861816	QBTGXJUPGWUIFV-UHFFFAOYSA-N	506.535	3.361	0	1	KGAF	
COc1ccc(N=c2[nH]c(N3C[C@H](C)N[C@H](C)C3)ncc2F)cc1NC(=O)c1cccc(Br)n1	1857595989	DZSOMEKOVBRHHK-OKILXGFUSA-N	530.402	3.386	0	1	KGAF	
COC(=O)c1ccc(O)c([C@@H]2C3=C(O[C@@H]2C(C)(C)O)[C@H](C(=O)CCc2ccccc2)[C@@H](O)C=C3OC)c1	2356337759	BUYHVQYKLADDJT-WDGUNVFXSA-N	508.567	3.409	0	1	KGAF	
CC[C@@H](C=C[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C	2356485124	TZCNBGOTFQYFAL-UBSIXUEISA-N	736.984	3.449	0	1	KGAF	
CCCC(=O)O[C@@H]1C=C[C@]2(C)[C@H](OC(C)=O)CCC(C)=C[C@@H]3OC(=O)[C@H](C)[C@]3(O)[C@H](OC(C)=O)[C@@H]2[C@@H]1C	2356525549	SBIJGYIQYCQWIF-IFDVBACQSA-N	520.619	3.423	0	1	KGAF	
CO[C@]1(CC[C@H](C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2[C@@H]1C	2356592524	BDENGJXHUIIQRH-RCKUZTBASA-N	608.813	3.435	0	1	KGAF	
C[C@H]1[C@@H]2[C@@H](C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6OC(=O)CC(=O)O)CC[C@@]56C[C@]46CC[C@]23C)O[C@@]2(O)[C@@H](O)C(C)(C)O[C@H]12	2356626488	AFYXHCBYFISKFY-YTIFCXEISA-N	706.870	3.147	0	1	KGAF	
COC(=O)[C@](C)(O)[C@](O)(C[C@H](C)CCC=C(C)CCC=C(C)CCCC1=CCN(CC(=O)O)C1=O)C(=O)OC	2356632451	BXUMMDVJUSSJPJ-YDTRGFDASA-N	551.677	3.317	0	1	KGAF	
CC(=O)OC[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O[C@@H]2CC[C@]34C[C@]35CC[C@@H]3[C@H]([C@H](C)CC[C@H](O)C(C)(C)O)CC[C@]3(C(=O)O)[C@@H]5CC[C@@H]4C2(C)C)[C@H]1O	2356645801	FSQVIVFLDAHNHN-GETFLUSWSA-N	694.903	3.039	0	1	KGAF	
CC1=C[C@@H]2C(=O)O[C@H]3C[C@@H](CC=C(CO)[C@H](O)[C@H](C)C=CC=C4CO[C@H]([C@@H]1O)[C@@]42O)O[C@]1(CC[C@@H](C)[C@H](C(C)C)O1)C3	2356649284	HMIDLINCQLCBPY-CXRXXHMBSA-N	588.738	3.114	0	1	KGAF	
CCC(=O)O[C@@H]1[C@]23O[C@@]4(C)O[C@@]2(CC[C@]2(C)C3=CC(=O)O[C@@H]2c2ccoc2)[C@]23COC(=O)C[C@@H]2[C@@]2(C)C[C@@]3(O4)[C@]1(OC(C)=O)[C@H]2OC(C)=O	2356695048	QZUIJRKASIZSMV-RLGFEPNLSA-N	682.675	3.113	0	1	KGAF	
COc1c2c(c(C)c3c1[C@H](OC(C)=O)[C@@H]1[C@](C)(C[C@H](O)[C@@]45O[C@@](OC)(CC[C@@]14C)OC5(C)C)O3)COC2=O	2356717233	LAWHMUYVIUCKNM-SYAMLDIESA-N	532.586	3.475	0	1	KGAF	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O[C@@H]6O[C@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)[C@@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356753691	VEBWDEUHONOFKN-DJUGKVCSSA-N	658.851	3.444	0	1	KGAF	
CO[P@@](=O)(O)O[C@H]1[C@H]2O[C@H]([C@H](C)C(C)C)C[C@@H](C)[C@H]2[C@@]2(C)CC[C@H]3[C@@H]([C@H](OP(=O)(O)O)[C@H](O)[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]12	2356806823	AIBDXIFUSYUCPT-QDDJTIMQSA-N	734.735	3.300	0	1	KGAF	
CN(C)CCNC(=O)C[C@@H]1c2nc(NC(=O)c3cccc(F)c3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356827271	HOZIPWOUWZEVQA-TURMDNRASA-N	532.682	3.018	0	1	KGAF	
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](CC[C@@H]6[C@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O	95862735	WDJUZGPOPHTGOT-DUNOHKHHSA-N	764.950	3.247	0	3	KGAF	in-man
CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	758322	DOFIPSKUCWEOFX-HHHXNRCGSA-N	564.683	3.338	0	1	KGAF	
CC1=NN(C(=O)CSc2nc3ccc(I)cc3c(=O)n2Cc2ccccc2)C(=O)C1	6040672	HCHCWBVURHSPEY-UHFFFAOYSA-N	532.363	3.276	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C\[C@H](C)COC(=O)N[C@@H](C)C(=O)C/C=C\[C@H]2C)cc1	8035565	HXGKVBIPDUANLN-YGXJXQCESA-N	506.621	3.047	0	1	KGAF	
COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccccc1Cl	26580126	KOBODZSCPVRLNE-UHFFFAOYSA-N	579.075	3.185	0	1	KGAF	
COC(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)COC(=O)c1c(Cl)ccc(OCCN2CCOCC2)c1Cl	27311434	ZZLXKKFYVCDITC-DNRSQYFGSA-N	723.651	3.433	0	1	KGAF	
O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCc2cccnc2)C1	29218776	VJFJSFWLQFMARN-PCFFTZKOSA-N	549.631	3.294	0	1	KGAF	
CCCOC(=O)COC(=O)C1(C(=O)OCC(=O)OCCC)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1	29558509	UHVNFROPMNNLIJ-XXBNENTESA-N	622.067	3.055	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3ccc(-c4ccc(=O)[nH]n4)cc3)C(=O)[C@H]3CC=CC[C@H]23)cc1OC	29570366	OTTVHKKGMZTQQL-SFTDATJTSA-N	513.554	3.222	0	1	KGAF	
CC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(C(C)C)cn3CCS(=O)(=O)N2C	34555256	CGKMFGSYSCZAQE-AZGAKELHSA-N	526.703	3.244	0	1	KGAF	
COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)N(CCCc2c[nH]cn2)C(=O)[C@]1(C)c1cccc2ccccc12	36330439	RGSXMUGYJFIQHD-FIPFOOKPSA-N	551.669	3.086	0	1	KGAF	
CC(=O)Oc1c(C)c(OC(C)=O)c2cc(C)ccc2c1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	49881438	JHDAFEHKGDDROR-CDNJZZDLSA-N	560.552	3.226	0	1	KGAF	
COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)c([C@H](CO)[C@H](O)c3ccc(O)c(OC)c3)c2)ccc1O	60064102	GYDLBAQBIIVPGM-OUZJQUPYSA-N	554.592	3.213	0	1	KGAF	biogenic,in-vitro
CCC/C=C\c1ccc(CN2[C@H](CC(C)C)C(=O)N(Cc3cn(CCOCOC)nn3)CCS2(=O)=O)cc1	73111281	SAFLNTLQHRUQFF-UKDBKGKESA-N	547.722	3.301	0	1	KGAF	
CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1	73165587	LALUAKJSHMCDSN-AREMUKBSSA-N	517.630	3.029	0	1	KGAF	
C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[C@H]1CCCCNC1=O	82070548	CRORUZYZYQGTJO-HZMBPMFUSA-N	506.403	3.282	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95834531	ROXPMFGZZQEKHB-IEGUWTFLSA-N	567.108	3.411	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2	95852286	DREOLLAWVILHHY-MVYHEMRASA-N	599.710	3.405	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95855212	CBULECKJAZQIBE-JXQFQVJHSA-N	585.645	3.437	0	1	KGAF	
O=c1ccn(COCCCS(=O)(=O)C[C@H](c2ccccc2)c2cccc(OC(F)(F)C(F)F)c2)c(=O)[nH]1	96172653	AVWUZUQSUPWZGX-HXUWFJFHSA-N	544.523	3.384	0	1	KGAF	
CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cnccn3)C2)cc1	104584767	VRSLGPMRZXMJBA-DMDYGQEQSA-N	502.615	3.424	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626763	TUPLXIFEIOTYNE-KYJUHHDHSA-N	589.689	3.330	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc3cccc(OC)c3OC)cs2)c1	104959513	IBPBCSVIFOPSMC-NRFANRHFSA-N	588.708	3.086	0	1	KGAF	
Cc1c(N2CCN(S(C)(=O)=O)CC2)nc2cc(F)cc(F)c2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21	118093833	WBLBWLRPOIDZOL-UHFFFAOYSA-N	614.719	3.335	0	1	KGAF	
CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCC2)C(=O)C1=O	169311271	YDWPLDCELAEATF-IQLXHWPESA-N	673.855	3.073	0	1	KGAF	
CO[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@H]1C(C)=C[C@@H](OC(C)=O)[C@H](C(C)(C)OC(C)=O)[C@H]12	205380598	AHKUMYSJYWDQBH-RLTMRJRHSA-N	510.624	3.107	0	1	KGAF	
CN1Cc2c(c(-c3cc(Cl)ccc3Cl)cc(=O)n2CC(=O)Nc2ccc(-c3nn[nH]n3)cc2)C1=O	221120426	OKGUBDLIABPBFJ-UHFFFAOYSA-N	510.341	3.227	0	1	KGAF	
CC(=O)O[C@H]1C[C@H](O)C[C@H]2C=C[C@H]3[C@@H]4CC[C@H]([C@@](C)(O)[C@H](O)C[C@@H]5OCC(=O)[C@@H]5C)[C@@]4(C)CC[C@@H]3[C@]21C	255255739	OQGUJEDWFILVGV-MMIATRETSA-N	518.691	3.430	0	1	KGAF	
C/C(=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	255264833	SLPPUMWTJMNBCW-SZHHNJADSA-N	638.883	3.296	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)c(C(=O)OC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587206623	XDEVGQLVTHORKD-ZVXFEBSPSA-N	619.675	3.380	0	1	KGAF	
C[C@]1(c2ccc(Cl)cc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282449	MTSURFDKZGSOOJ-MJCVKICDSA-N	649.874	3.227	0	1	KGAF	
CC1(C)COC(CCC[C@@]2(c3ccccc3F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)OC1	587292108	WDKOPLJYERHDGD-DYTWBQCOSA-N	696.721	3.500	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2cccc(F)c2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292623	ZJWWWEIMHOQDNK-UKBRGDBSSA-N	634.584	3.118	0	1	KGAF	
CCOc1ccc(NC(=O)COc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2OC)cc1	587295249	KVOKDAYSXIVKGU-DTMUVSHXSA-N	745.734	3.062	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(F)cc2)(c2c[nH]c4ccccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587296108	ZNEGMKGEVQPJRS-SCZJZVEPSA-N	655.631	3.460	0	1	KGAF	
C[C@H](C(=O)O)c1ccc2c(c1)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1O2	587315792	OLIDLBGUKOFTLS-ZBGMDWRDSA-N	684.650	3.134	0	1	KGAF	
CNC(=O)CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1	1772583232	WXBWMPRWSXPKFA-UHFFFAOYSA-N	506.925	3.455	0	1	KGAF	
O=C(Cc1ccccc1)Nc1n[nH]c(=N[C@@H]2CCC[C@H]2N=c2[nH]nc(NC(=O)Cc3ccccc3)s2)s1	1857540005	DYAGQYMZCNIYKX-RTBURBONSA-N	534.671	3.041	0	1	KGAF	
Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3cc(F)cs3)N3CCN=C23)nc2ccccc12	1857605979	FNQXLTOKENXKAZ-GOSISDBHSA-N	545.648	3.143	0	1	KGAF	
COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC3CCN(CC(=O)OCCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)cc(OC)c3c1OCO3)OCO2	1857628037	MSFSSSRXXWIDPL-UHFFFAOYSA-N	841.801	3.093	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C[C@@]34O[C@]5(C)O[C@]6([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)([C@H](OC(C)=O)c7ccoc7)[C@H]7C(=C(O)C(C)C)C(=O)O[C@@H]([C@]76O5)[C@]3(OC(C)=O)[C@@H]2OC(C)=O)[C@@]14COC(C)=O	2356460540	ZJODDJRKMLLYCL-RTKCEOEBSA-N	930.906	3.144	0	1	KGAF	
CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1OC(=O)c1ccccc1	2356730078	FAZUIGXOWOIOEH-AFRDOISBSA-N	506.507	3.027	0	1	KGAF	
Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H](COC(=O)[C@H](O)C(=O)O)[C@H](O)[C@H]2O)c1	2356859979	UAFDQTVKZPXWIO-RCSSNFEDSA-N	726.691	3.044	0	1	KGAF	
CNC(=N)N1CC[C@]2(CNCCO)CC[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@@]52C1	2356866812	WHOBCNXQSQECBY-YPRFDALRSA-N	608.824	3.301	0	1	KGAF	
CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12)C(C)C	17545510	CYNVLFGDEQQUPE-ZLNVNOGBSA-N	546.580	3.196	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(CCC(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C	26167857	SGSVELRCCSUWEU-GASGPIRDSA-N	684.875	3.361	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	26505520	QHSSQFJZPOJIOL-PGVCKJCBSA-N	559.707	3.459	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@@]3(=O)OCc4cc(CCC(=O)OC(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O	26729628	QHESSMRARDPMJF-YXYPLKRXSA-N	520.475	3.307	0	1	KGAF	
CCCC[C@H](CC)CNC(=O)C[C@@H](NC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)O	27083178	VLPCGCZDGREOFJ-WOTGAKFBSA-N	684.724	3.137	0	1	KGAF	
COC(=O)[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12	27754936	UQUFRFSCUYVXBM-MCXHKDKDSA-N	655.796	3.263	0	1	KGAF	
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN(C)CC4)c(Cl)c(=O)oc3c2C)OC1(C)C	29242058	AENDMGJNRFCDIV-BOFKSZNZSA-N	590.073	3.258	0	1	KGAF	
O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3nccnc32)CC1	36177806	GBRSWQGCZZMBJU-QHCPKHFHSA-N	578.555	3.239	0	1	KGAF	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NS(=O)(=O)CC(F)(F)F)cc12)C(=O)O	40914957	RBTRVKIWYJFOJW-KRWDZBQOSA-N	508.496	3.278	0	1	KGAF	
CCOc1ccccc1N1CCN(CCn2ncc(N3CCN(C[C@H]4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1	42807154	LZPQJCWXAINCGC-DEOSSOPVSA-N	595.144	3.080	0	1	KGAF	
O=C(NCc1cccc(Cl)c1)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H](O)[C@@H]1O	49853706	AVXGGEFLORGKGC-KEXUJGGDSA-N	655.280	3.285	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@@H]5CN(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1	72171789	XWJUDYRWXFSFBA-RYRVMRHHSA-N	590.629	3.461	0	1	KGAF	
O=C(O)CC[C@@H](NC(=O)c1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1)C(=O)O	73410973	BZUKCYDBVVLSEX-OAHLLOKOSA-N	520.420	3.007	0	1	KGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	82236028	VOVOAOKDBSODGQ-NKPLSRDGSA-N	520.674	3.254	0	1	KGAF	
NC(=O)c1cnc2nc(-c3ccc(OCCN4CCCCC4)cc3)[nH]c2c1NCCCNC(=O)C1CCC1	84615160	IUDBEIQBJIEKNX-UHFFFAOYSA-N	519.650	3.307	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95847144	AIXLPKOKBZXXLV-DPOKWSEZSA-N	509.603	3.116	0	1	KGAF	
c1ccc(Nc2nc(NCCCCOc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)nc(N3CCOCC3)n2)cc1	103255184	KTEMIPWGSBIVIP-UHFFFAOYSA-N	599.700	3.488	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1	104360642	RPWAGVGOCBPMGK-VEXUSMLFSA-N	559.132	3.304	0	1	KGAF	
CCc1ocnc1C(=O)Nc1n[nH]c2c1CN(C(=O)N1C[C@@H](C)N(CC3CCOCC3)C[C@@H]1C)C2(C)C	114183151	KAVLXYHMKWVPSW-SJORKVTESA-N	513.643	3.204	0	1	KGAF	
Cc1ccc(C#N)c(N2CCC(C(=O)N3CCC(N4CC(CC#N)(n5cc(-c6ncnc7[nH]ccc67)cn5)C4)CC3)CC2)n1	118795594	YJEJBPFDRLCYHJ-UHFFFAOYSA-N	589.708	3.229	0	1	KGAF	
C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3coc(C4CC4)n3)n[nH]c2C1(C)C	149490480	OMOISPRVIXHSFF-INIZCTEOSA-N	511.627	3.131	0	1	KGAF	
COC(=O)[C@@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1cccc(OC)c1	169355493	BHIKQNGJWZISKN-UEVCKROQSA-N	501.532	3.472	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1CC(O)CN1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](C(=O)NC(C)(C)C)C(C)C)C(=O)NC(C)(C)C	169360461	BYOWPXHGRRGXTL-XBQLOVIESA-N	718.984	3.312	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccnc(N)c7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586911885	MUKNCUJXKSSKFL-SZJHXVOPSA-N	584.758	3.445	0	1	KGAF	
Nc1cc2nc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cn1	587225627	TXSJRIWLSNMSKF-SVBPBHIXSA-N	591.672	3.422	0	1	KGAF	
COCOc1cccc([C@]2(c3ccc(Cl)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587284298	FUIZATQEEHTCBL-CBECFOCPSA-N	693.101	3.476	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(-c4ccccc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587314360	XPEDNHDLFFCZQN-CUOCVEGISA-N	598.604	3.304	0	1	KGAF	
CCCCC[C@@]1(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314716	ICPNSUZKAOXRND-ZKMUMBDFSA-N	608.640	3.077	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccc4c(c3)OCO4)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC	587517329	KYWWDLXYQGGHNF-MHZLTWQESA-N	519.510	3.020	0	1	KGAF	
Cc1ccc2nc(N3CCN(CCO)CC3)c([C@H]3c4ccc5c(c4CCN3C(=O)OC(C)(C)C)NCCC5)c(=O)n2c1	961751088	QWWVRKULIJLNHZ-MUUNZHRXSA-N	574.726	3.358	0	1	KGAF	
COC1=C(Br)N(C)C=C(I)[C@]12NCCc1ccc(C(=O)N(C)C)cc12	962926490	PHDOZHYTJSZVFX-SFHVURJKSA-N	518.193	3.162	0	1	KGAF	
CCOC(=O)CC[C@@]1(c2ccccc2CN2CCC3(CC2)OCCO3)NCCc2ccc(C(=O)N(C)C)cc21	962936698	PSXVRBOFWVRMDT-HKBQPEDESA-N	535.685	3.460	0	1	KGAF	
COC(=O)C(=O)C[C@@]1(C(C)C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963807949	NLNOBKWRFXEIAF-MUUNZHRXSA-N	506.555	3.436	0	1	KGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](CO)[C@@H](O)C2)c(-c2cncnc2)c1	1772584162	SQSOTCHJYRODHA-XOBRGWDASA-N	505.909	3.138	0	1	KGAF	
COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(C(F)(F)F)cc1Cl	1772648794	RJLMFYYSSXFLOZ-RDJZCZTQSA-N	544.939	3.119	0	1	KGAF	
O=C(N[C@H]1CC(=O)N(c2cc(Cc3nnc(O)c4c3CCCC4)ccc2F)C1=O)OCc1ccccc1	1772654344	VFLSSCPGZYZKGQ-QFIPXVFZSA-N	504.518	3.349	0	1	KGAF	
CC(=C[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N1C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H]1C	2356334732	MKLRYAAAEOCPFI-AZAHOWTPSA-N	641.547	3.008	0	1	KGAF	
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)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@@]4(C)O	2356345851	CAEARXJBKWWZOC-ZYMNQRGNSA-N	929.925	3.450	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1O	2356417324	XXPNPMLVHWOJCT-QFNUCEBASA-N	520.707	3.117	0	1	KGAF	
CC(=CC=CC=CC=CC=CC=C[C@@H]1N=C(C=Cc2ccc[nH]2)O[C@H]1C)C(=O)N[C@H](CC(N)=O)C(=O)O	2356446414	IYJBOHVRSOTPCF-OEMFJLHTSA-N	504.587	3.386	0	1	KGAF	
COc1cc(C(=O)OC[C@@H]2Cc3cc(OC)c(O)c(OC)c3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O	2356581038	IJMHQVJGUDNULH-JRRRVYKOSA-N	942.917	3.036	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](O)[C@]5(C)[C@H](C(C)=O)CC[C@@]65O)C4)C[C@@H]3OC)C[C@@H]2OC)O[C@H](C)[C@@H]1O	2356655064	WDOIVRONARMPPQ-CAISPNNTSA-N	796.992	3.321	0	1	KGAF	
CC(C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C	2356678204	WNEXVZHGKQKINC-NEAOTJADSA-N	590.735	3.085	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCCO	2356744207	LNYDMLQGXOGIFN-KVFJWPORSA-N	555.672	3.188	0	1	KGAF	
OCCCc1cc([C@@H]2Oc3c(c4c(c5c3CC[C@H](CO)O5)-c3ccc(O)cc3[C@@H](Cc3ccc5c(c3)=CCN=5)C4)C[C@H]2O)cc(OCCO)c1O	2356856154	RXTWJKQTJUUJCN-BDNZTKQISA-N	693.793	3.080	0	1	KGAF	
COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1	8680133	CEMTVRRJICNOAX-WYGIABMMSA-N	501.583	3.292	0	3	KGAF	
CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O	95568699	DZVVEETZRZUXLI-AHERVTDOSA-N	506.724	3.025	0	3	KGAF	
CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)NC(C)(C)C)C(C)C	26375473	YDVBUHNKHQLBCZ-QIWICACLSA-N	542.765	3.031	0	1	KGAF	
C[C@@]1(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	27717772	JQZNUGKWTQHGEY-RXVVDRJESA-N	503.379	3.488	0	1	KGAF	
O=S(=O)(N[C@H](Cc1ccc([C@@H]2CC(O)=NS2(=O)=O)cc1)C1=NC[C@@H](Cc2ccccc2)N1)c1cccc(F)c1	28977572	GHZZKDIRNWVGOA-GPXOXTDOSA-N	570.668	3.059	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[nH]2)c1)c1cc(Cl)cc(C(=O)N2COC[C@@H]2c2ccccc2)n1	49833334	FJEOSITYEZCOMQ-OYFGVDPJSA-N	653.099	3.427	0	1	KGAF	
CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(C5CCN(CC(N)=O)CC5)c4)nc23)cc1	68247672	AIJVXAYSTVLGQZ-UHFFFAOYSA-N	504.616	3.208	0	1	KGAF	
CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O	73162307	JZIFFYJEFQCCJY-GHNNSOBRSA-N	557.682	3.116	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1	95610587	NSXMDBOMKVYQMS-JWZDELSPSA-N	764.924	3.251	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CN(S(=O)(=O)c2ccc(C)cc2)C1	95793715	GANKLZWHJAHKPK-MHZLTWQESA-N	595.743	3.484	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95846706	YTYKLMHRHBYYNG-ZYLNGJIFSA-N	544.693	3.246	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)O2	95856630	NWAFLBVTFDLZLX-AHCFMSJYSA-N	580.748	3.449	0	1	KGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1	95886215	UOWBHWCQWGKIKE-OVNVTHAWSA-N	561.459	3.137	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1	104284782	UNRXPCNHBYPVAY-ZCYQVOJMSA-N	501.027	3.203	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104358664	OEUIDFOPTQBLAE-ZEQRLZLVSA-N	543.064	3.058	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	104364131	MCDXBWLTRWQPNY-JWQCQUIFSA-N	559.132	3.306	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3cc(OC)c4ccccc4n3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105110712	BQHYKGBTYFDCHC-JOCHJYFZSA-N	587.681	3.493	0	1	KGAF	
CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(C(=O)[C@@H]3CC(=O)N3)CC2)C[C@H]1c1ccc(F)c(F)c1	117706203	DUUFDWFDKHLPEO-GVXSCFBNSA-N	572.584	3.046	0	1	KGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(CNC4CCOCC4)cc3)nc2n1	139578747	VJKRDQODDOSPOP-SFTDATJTSA-N	518.662	3.411	0	1	KGAF	
NC(=O)C1=c2ncnc(N[C@@H](CCN3CCCC3)c3cccc(NC(=O)c4ccc(Br)cc4)c3)c2=CCC1	166951673	PDULEZONFAQVLI-VWLOTQADSA-N	575.511	3.341	0	1	KGAF	
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	169311755	OBCJDPSTAIYPLP-QUIZSENMSA-N	524.570	3.027	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2ccc(N3CCN(CCOc4cc(O)c5c(c4)O[C@H](c4ccc(O)cc4)CC5=O)CC3)nc21	169337457	LQAXTBPDUAWBML-SANMLTNESA-N	600.628	3.433	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@](O)(Oc2cc(OC(C)=O)c3c(c2[C@H]2C(=O)c4c(OC(C)=O)cc(OC(C)=O)cc4O[C@H]2c2ccc(OC(C)=O)cc2)O[C@@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O	169355945	KEOLTPMOTKTOSR-KGHQPBGBSA-N	972.858	3.189	0	1	KGAF	
O=C(CN1CCOCC1)NCc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1	169698346	LHBNSVMTFYHEPI-UHFFFAOYSA-N	642.786	3.204	0	1	KGAF	
Nc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc(F)c(OC(F)(F)F)c3)CC2)c1-c1cn[nH]c1	219318329	XJNYPDNKMRUJKI-GOSISDBHSA-N	506.508	3.056	0	1	KGAF	
Cc1ccccc1C[C@@H]1NC(=O)[C@@H]2C[C@@]3([C@]45C[C@H]6C(=O)N[C@@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C1=O	238761483	GQUIQQXXPZALKW-ZXGAAVFLSA-N	678.793	3.358	0	1	KGAF	
C[C@@H](C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(C)(C)[C@H](O[C@H]5O[C@@H](CO)[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]12C	255211564	FZCCUDGASKJTPZ-KVYWCLQZSA-N	781.037	3.178	0	1	KGAF	
CC[C@H](O)C[C@@H]1CCC[C@]2(C[C@H]3OC(=O)/C=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O)[C@H](O)[C@](C)(O)CCCCC/C=C/[C@@H]4CC(C)(C)O[C@@]4(O)C[C@@H](O2)[C@@H]3C)O1	256014915	ZACXIZMUUXGJHL-MNXXGYNDSA-N	770.998	3.302	0	1	KGAF	in-vitro
CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@]4(O)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C	257502440	OHZYISZWOVEBCJ-UOVCICOLSA-N	592.814	3.321	0	1	KGAF	endogenous,in-man
C[C@H](C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C	261525255	XEANNUUZOVZDTG-KVMMUYGFSA-N	724.033	3.119	0	1	KGAF	
CN(C)S(=O)(=O)c1cccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12	586908864	KAOPIQYBXLDZDG-BXJMEALJSA-N	643.803	3.210	0	1	KGAF	
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CC(=O)O[C@@H]1/C=C/[C@@](C)(O)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[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	587309288	QMUZMOJLBKAQNQ-PDDRFYNKSA-N	924.009	3.140	0	1	KGAF	
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CC(=O)OC[C@@]12[C@H](OC(C)=O)C[C@H]3[C@@H]([C@H]1[C@](C)(OC(C)=O)C(=O)[C@@]1(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]1[C@H]2OC(=O)c1ccccc1)C3(C)C	1857762575	QJMXHGRSTYIVBE-HDEDRUJMSA-N	656.725	3.209	0	1	KGAF	
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CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@](O)([C@@]3(C)CC[C@@H](C(C)(C)O)O3)[C@H]12	2356594437	UKBKOTMGOXIIDA-KBBZVTGFSA-N	696.919	3.222	0	1	KGAF	
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CC(=O)O[C@@H]1[C@@H](O[C@H]2CC[C@@]34C[C@@]35CC[C@@]3(C)[C@@H]([C@@H](C)CCC=C(C)CO)[C@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)O[C@H](CO)[C@H](O)[C@H]1O	2356707056	HTFXGXDOSNTRNI-UFQOUCEWSA-N	678.904	3.478	0	1	KGAF	
C[C@]12CC[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]1C[C@@](C)(C(=O)O)CC2=O	2356730086	FSMNQWHKVQFXMJ-NVHRBLNASA-N	662.817	3.302	0	1	KGAF	
CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C(Cc4cccc5c4CCN[C@@H]5N)=CN=C3C2)c1	2356871506	YBOXJEQIZVAHJT-SVGJTRDOSA-N	574.722	3.416	0	1	KGAF	
CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	66136458	UZYNWUBGTJJZNO-UTSVKBTJSA-N	519.642	3.151	0	3	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)c(Cl)c4)cc3)[C@@H](C)C2=O)nn1	72121308	JQXVNWQRTGIELY-SFHVURJKSA-N	582.510	3.435	0	3	KGAF	
CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	763338	HLNLQRIITIPEOC-VWLOTQADSA-N	536.698	3.370	0	1	KGAF	
Cc1cc(C)c2c(=O)n(C[C@@H](O)CN(Cc3ccccc3)C[C@H](O)Cn3sc4nc(C)cc(C)c4c3=O)sc2n1	1659366	PHNZSZARZOGBKP-GOTSBHOMSA-N	579.748	3.387	0	1	KGAF	
CCOC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N	27849741	ZQYHBNRTJLLJDT-FTJBHMTQSA-N	514.626	3.376	0	1	KGAF	
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CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O	28640309	CPWFSOCJQNZDPU-STVCLKQXSA-N	633.834	3.048	0	1	KGAF	
CC(C)/C=C/[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	42807865	JGXKQFAUCAZKSE-QFTIQOGSSA-N	580.762	3.423	0	1	KGAF	
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CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)[C@H](C)[C@@H](O)[C@]1(C)O	254016095	GZWHPJLQGQDPLS-LOENANSWSA-N	943.299	3.090	0	1	KGAF	
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COC(=O)[C@@]12CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1C[C@](C)(C(=O)O)CC2	255250557	OARKDIFOKKKSTO-MQUFNJAASA-N	809.003	3.063	0	1	KGAF	
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C[C@@H]1CN(c2ccc(C(=O)N3CCC[C@H]3C(N)=O)cn2)CC[C@@H]1C(=O)COc1cccc2ccccc12	261174800	UOVRUCQCDIYKSY-UCFCWBNQSA-N	500.599	3.435	0	1	KGAF	
CC[C@H](C)CNC(=O)[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	299827966	PIKMEJCYGLUULJ-VDXNIVNJSA-N	700.922	3.260	0	1	KGAF	
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CCOC(=O)c1cc(Br)c2nc(-c3nn(CC(=O)O)cc3I)[nH]c2c1	587184289	ANNLSRYJIFFYNE-UHFFFAOYSA-N	519.093	3.055	0	1	KGAF	
C[C@]1(C(c2ccccc2)c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310714	KIBNYLZUIFVNJM-APFQIPFXSA-N	626.658	3.487	0	1	KGAF	
CCCCCC[C@H]1CCC[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587311327	CJSYNBWLRVBDLW-ZTKBYGRQSA-N	584.662	3.405	0	1	KGAF	
C[C@@]1(c2sccc2-c2cccc(C=O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315926	BUCHTQUGHVGZIU-DPLHRRMOSA-N	646.670	3.352	0	1	KGAF	
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CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12C=C(C)N(CC(=O)O)C(=O)C2	962991175	SXFLHWPVONXEDG-MHZLTWQESA-N	526.973	3.431	0	1	KGAF	
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21	963102571	NAWASWZRWJOMJR-JSXFGMRASA-N	733.912	3.106	0	1	KGAF	
CCOC(=O)c1cccc([C@@]2(C)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1	963706158	UXAKYVFEBRJLQO-QEMZJVQQSA-N	502.567	3.240	0	1	KGAF	
CCOC(=O)[C@@H]1CCCN1[P@@](=O)(OC[C@H]1O[C@@H](n2cc(/C=C/C(=O)OC)c(O)nc2=O)C[C@@H]1O)Oc1cccc2ccccc12	1772573411	FZPOETLVPOUUQA-IIIIUWMISA-N	643.586	3.168	0	1	KGAF	
O=C(Nc1cn(CCN[C@H]2CCOC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772629308	WFYJGVYCYJOACU-HNNXBMFYSA-N	517.924	3.478	0	1	KGAF	
COc1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(O)cc(O)c3C(=O)c3c1cc(C)c(C(=O)OC[C@@H](O)CO)c3O)c1cc(C)cc(O)c1C2=O	1857536256	YDKPGQXHCPSPPY-YWCGKUAGSA-N	642.613	3.403	0	1	KGAF	
CC(C)(C)c1cccc(NC(=O)C(=O)N2CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc3c(F)c(F)cc(F)c3F)CC2)c1	1857756047	WRXHAZYPEFDJCL-FQEVSTJZSA-N	609.573	3.325	0	1	KGAF	
CC(C)(C)CC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)N1CCOCC1	2356504908	JVLDWNDZBIZHFW-IEHZZGNSSA-N	507.697	3.182	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)[C@H](O)C[C@@]2(C)[C@@H]4C[C@H](O)[C@H]3C1(C)C	2356552249	KILZIJKCZIGLFJ-SKMWWCDFSA-N	664.877	3.471	0	1	KGAF	
C[C@H](CO)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)CC(=O)O	2356592865	NEMVEIWPGUHNJI-LJDSDSDDSA-N	678.684	3.132	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@H]3CC[C@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@@]4(C)[C@H](C6=CC(=O)OC6)CC[C@@]54O)C3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	2356694966	OQQLWHSEFACXNN-OQSAXFCOSA-N	712.833	3.407	0	1	KGAF	
CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4cccc5c4CCN[C@H]5N)=C3C2)c1	2356849545	PLFFFBPLVYIXAP-ZNZRUVHSSA-N	574.722	3.416	0	1	KGAF	
COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(Cc2ccco2)C1=O	203460164	ZDVORTTUKPBMJG-KNXLHJEUSA-N	554.640	3.218	0	3	KGAF	
CC(C)C[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	14943269	YFSQZXVVXXIXQG-JCXJWVNZSA-N	596.769	3.253	0	1	KGAF	
C[C@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	27767892	HBZDOJHKUXRMEL-GJJMEYSYSA-N	547.099	3.484	0	1	KGAF	
NCCOCCOCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@]1(NC(=O)c2cc3ccccc3s2)CCc2ccccc2C1	28825179	WQLGWARXJRJOIZ-BVGRYSDNSA-N	628.795	3.394	0	1	KGAF	
CCCN(C(=O)[C@H](CC(=O)OC)C(=O)O)C1=C(C)C[C@@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O	28869576	VFXQEWYREKOFAU-GOTSBHOMSA-N	534.613	3.221	0	1	KGAF	
C[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1)c1ccc(CCCCCCN)cc1	29220136	UQPDTGRTZCKUEQ-GHPJVDHGSA-N	573.823	3.029	0	1	KGAF	
Cc1nc(C(F)(F)F)nc(C)c1C(=O)N1C[C@@H]2CN(CCC3(c4ccccc4)CN(C(=O)[C@@H]4CCOC4)C3)C[C@@H]2C1	49756306	GHWDTFLMALBCPA-ZLNRFVROSA-N	571.644	3.323	0	1	KGAF	
CC(=O)n1cc(C[C@H](NC(=O)C[C@H]2NC(=O)[C@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	49804026	NAPRVHFRCLJTHE-BIBQXMKHSA-N	730.866	3.373	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1	95752898	LNVPLDSXTNAJPQ-ZUHGBKBGSA-N	709.863	3.476	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1	95818917	PROAVNUGSAEHPP-ISTJGCCRSA-N	613.719	3.385	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95833290	DFBAPZSNBAKQTL-LGVUCKNBSA-N	619.737	3.476	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)OCc1ccccc1	104497983	KBGFMCUZQJAQLF-ULNSLHSMSA-N	559.663	3.382	0	1	KGAF	
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](NS(=O)(=O)c4ccc(C)cc4)[C@@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169360817	YXZHXYPVCKMKCL-SVRMFQLESA-N	861.963	3.022	0	1	KGAF	
CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(CNS(N)(=O)=O)c(F)c2)CC1	169703337	FHVGITBZDXWOSJ-HNNXBMFYSA-N	531.576	3.189	0	1	KGAF	
O=C1c2cc(CCN3CCC(Cc4ccc(Br)c(OCCO)c4)CC3)ccc2OC[C@@H]1O	169703922	ACJLTODAAAIJTN-QFIPXVFZSA-N	504.421	3.253	0	1	KGAF	
O=C(c1ccc(F)cc1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1	205366088	KFHVJFFSNZSTDX-UHFFFAOYSA-N	615.643	3.002	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OCC)ncc3c(=O)n3ccnc23)c1	205870518	YAJLMPUJNKLBNE-UHFFFAOYSA-N	565.638	3.447	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)nc3c2C(=O)N(C[C@@H]2CCCN2C(C)=O)CC(C)(C)O3)cc1F	225296873	QDRGPYAVRSDFIF-FDFHNCONSA-N	609.703	3.416	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CNC(=O)OCc2ccccc2)C1	299880041	LQPUUQVJZGUEQC-JCYYIGJDSA-N	578.710	3.134	0	1	KGAF	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)ccc2s1	587033154	FKCOMCVCJJIQIM-UHFFFAOYSA-N	558.638	3.131	0	1	KGAF	
CCc1ccc2c(c1)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)[C@@H](c1ccc(OC)c(OC)c1)O2	587316348	QDECJVNRPDDKFV-ASGKNGMOSA-N	742.730	3.074	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C(N)=O)([C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]3[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C)O2	587393465	GYRBGUJCOOHJBO-GSQJXKMPSA-N	666.864	3.437	0	1	KGAF	
CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587584093	VYTZGPNKLDWWJA-ZSFCQPBGSA-N	511.527	3.482	0	1	KGAF	
COC(=O)c1ccc(NC(=O)[C@@]2(c3cccn3C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962973208	JMXBBMVIHAEYFI-OSPHWJPCSA-N	503.889	3.225	0	1	KGAF	
CCCn1c(O)nc2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5Cl)CC4)cc3)[nH]c2c1=O	1857542847	FURWACNBACDVKI-UHFFFAOYSA-N	529.022	3.067	0	1	KGAF	
COc1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC(=O)N4CCOCC4)[C@H](O)CC[C@H]3[C@@]2(C)CO)c1	2356321826	XNOKYVUQDACFKD-MVBHDGGJSA-N	504.624	3.047	0	1	KGAF	
N=c1[nH]cc([C@@H]2c3[nH]c(=N)[nH]c3C[C@@H](CNC(=O)c3[nH]cc(Br)c3Br)[C@@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1	2356339089	GJJKGKKNMPQKHM-RDOZXCAGSA-N	778.102	3.445	0	1	KGAF	
CC(=O)OC1=C(C)[C@@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@H](OC(C)=O)C[C@H](O)[C@]4(OC(C)=O)CO[C@H]([C@@H]34)[C@@]2(C(C)(C)OC(=O)c2ccccc2)C1	2356347709	LLUHHCONWAYDHL-YWSPVDJWSA-N	714.761	3.362	0	1	KGAF	
CC=C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](C)C[C@@H](C)CCC)[C@@H](C)OC1=O	2356629414	CUJBKWCXRLZJMY-FAKIPFPRSA-N	699.890	3.004	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@@H]2[C@@H]3OC(=O)[C@](C)(O)[C@@H]3[C@H](OC(=O)[C@H](C)CC)C[C@@](C)(OC(C)=O)[C@H]12	2356743412	AOCFFXVDMAKIFA-PMFRDCIYSA-N	506.592	3.033	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(=O)c3ccoc3)[C@@H]3[C@H](OC(=O)C4=CCOC4)CCC(C)(C)[C@]31OC2(C)C	2356863057	UPHXECHXFFEQRU-ZNNLLWAZSA-N	653.681	3.143	0	1	KGAF	
CC(C)C[C@H]1CN([C@@H](CC(C)C)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccc(O)cc2)C(=O)C(=O)N1CCc1ccccc1	95600096	HYMXCBLZZXULJR-YRCZKMHPSA-N	659.872	3.469	0	3	KGAF	
CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2[nH]1	3922690	WOVROQCAJRMPKP-MNUOIFNESA-N	523.678	3.455	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1	4229597	AGWPAPXUVHOTRA-IZZNHLLZSA-N	508.663	3.188	0	1	KGAF	
COC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12	27754926	UQUFRFSCUYVXBM-CGGBXWPASA-N	655.796	3.263	0	1	KGAF	
CC(=O)c1ccc(N2CCN(c3ccc(C[C@H](NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccccc4)C(=O)O)cc3)CC2)s1	28978703	FIDSZJIEJDCVCK-UIOOFZCWSA-N	610.758	3.243	0	1	KGAF	
CCOC(=O)CCCNC(=O)Nc1cc2c(cc1Cl)nc(O)n1nc(C(=O)OCC)c(C(=O)OCC)c21	29060005	FUAROKKRYHUQSS-UHFFFAOYSA-N	535.941	3.060	0	1	KGAF	
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(N4C[C@@H]4c4cccc(C(F)(F)F)c4)c3c2F)CC1	29313567	YCVWRCYZBNMELG-DTWMZXIHSA-N	508.447	3.441	0	1	KGAF	
CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1	29405106	CGBDAHCDSVOMCF-LDLFXXLYSA-N	631.751	3.226	0	1	KGAF	in-vivo
CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1	38147169	YRGVKLWANSKNPM-BYHVNRAISA-N	564.727	3.070	0	1	KGAF	
Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=Nc4ccc(N(C)S(C)(=O)=O)cc4S(=O)(=O)C3)c2O)s1	42834707	PYKLOOSLWLPWFC-UHFFFAOYSA-N	584.701	3.338	0	1	KGAF	
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H]1CNCC1=O	49867633	MQLKENHMUCXRBD-ONTIZHBOSA-N	543.583	3.114	0	1	KGAF	
CCOC(=O)[C@@H](C)N1C(=O)N(C[C@H](O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O	64549204	AVGWWHGGUIZHBV-LEAFIULHSA-N	600.716	3.338	0	1	KGAF	
Nc1nc(NCCNc2ncc(N3CCNCC3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]	78239244	TVAYDTMVNRIGOO-UHFFFAOYSA-N	504.382	3.269	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@H](C)CC	82165556	WNJBYAKPJQAWPL-NGXZDTIWSA-N	500.684	3.366	0	1	KGAF	
C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1	82218572	OCXPJVSFNMVJGG-ICTDUYRTSA-N	502.611	3.491	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](C(C)C)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O	82236178	RZTGFRGAFUGHGA-AVPJRLCVSA-N	520.674	3.425	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	82236677	QCEQRQBPMOKQOY-QXWFJRNPSA-N	527.065	3.209	0	1	KGAF	
O=S(=O)(Cc1nnc(CS(=O)(=O)c2c[nH]nc2S(=O)(=O)c2ccc(Cl)cc2)s1)Nc1ccc(Cl)cc1	84729177	SCUPHFDHMHNPJL-UHFFFAOYSA-N	608.532	3.317	0	1	KGAF	
COC(=O)[C@H]1[C@H](OC=O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc3c(c2)OCO3)[C@@H]1c1ccccc1	95098927	XKYRDXZNJADCQR-SASNBIHUSA-N	534.517	3.036	0	1	KGAF	biogenic,in-vitro
C/C=C/CN1C(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(OC)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]1C	95608928	NYHQNMDVZZKZBI-NJHVIDCQSA-N	824.976	3.135	0	1	KGAF	
COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](C)O)CCc2ccccc21	96285030	YRFALZLFBOWGKJ-WIRXAFICSA-N	526.431	3.283	0	1	KGAF	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCC[C@H]3C(C)=NCCN=C3c3ccccc3)CC2)cc1	103283986	MROOXTVBGLDOSP-SANMLTNESA-N	509.676	3.312	0	1	KGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	104502831	VNXRVSSLADSTRE-OHXOMFROSA-N	553.700	3.445	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)c3cc(F)ccc3C)nc(NCCCN3CCOCC3)c2cc1OC	105119669	LPNWBQZPDBYBQI-UHFFFAOYSA-N	540.640	3.461	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cc(CN3CCOCC3)cc(Cl)c2F)c2ccccc21	148291224	GGAOLSQGJGHKIB-JPYJTQIMSA-N	575.016	3.454	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	165596888	AJEXNJNTKWCSHI-RNCAPKPVSA-N	663.882	3.304	0	1	KGAF	
CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c2ccc(OC)cc2n1	205467240	DULIAOKIHPSTBZ-YCXRQNRRSA-N	654.786	3.098	0	1	KGAF	
CN[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)C(C)C	230078637	SBDJWBSJRCPRDV-OUYSDLGESA-N	545.684	3.128	0	1	KGAF	endogenous,in-man
C[C@H]1[C@H](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(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255202557	CLZXUPFAWZANJB-SZYBMWNVSA-N	648.834	3.413	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O)OCc1ccccc1	299875951	DVBMPLXKBLZJGC-GCFVYEKYSA-N	551.684	3.342	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccnc(Br)c3[nH]2)cc1	586932531	APYSNXAGXYXNQB-UHFFFAOYSA-N	514.361	3.465	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(CN(C)S(=O)(=O)c4ccc(F)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587170851	UBKCZZPRQGQJOG-UHFFFAOYSA-N	584.655	3.121	0	1	KGAF	
CC[C@]1(c2cc(F)cc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290033	SHHLHLYQBDMIFX-VYXARDAWSA-N	636.547	3.359	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2ccccc2)(c2ccccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292504	YHXRHOCBCDUIGX-ZWQRWEADSA-N	630.621	3.173	0	1	KGAF	
Cc1c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccn2c1CCc1ccncc1	587305607	NAFRDRJBOJBRGR-DZZZIPSPSA-N	680.710	3.379	0	1	KGAF	
Cc1ccc(Oc2ncccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587306800	RQIRGNBMXKENLB-NZWDZGGHSA-N	629.618	3.133	0	1	KGAF	
O=C1c2ccccc2C(=O)N1CCN1C(=O)[C@]2(c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c2ccccc21	962670967	RMOAMYIIVBPWKC-ZWXJPIIXSA-N	546.583	3.220	0	1	KGAF	
CN1c2ccsc2[C@]2(c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)[C@H](C(=O)Nc2ccc(F)cc2)S1(=O)=O	963668749	RNTZKJHQQXGFAO-QLLKXJNJSA-N	664.737	3.031	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ncccc2CCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O	1772570003	DUTUQAHXWHXVCU-MZBJOSPHSA-N	584.161	3.337	0	1	KGAF	
Nc1ncc(-c2ncccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)(COC(F)F)CC1	1772578173	OAKTUZHANZGXOY-UHFFFAOYSA-N	538.481	3.324	0	1	KGAF	
C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1	1772582429	LPFXLXPYZOPTBH-MHZLTWQESA-N	592.718	3.440	0	1	KGAF	
COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(C[S@](=O)c3ccccc3)nn2)cc1	1857649402	PKPSCWYGVJWONR-JCKZUQBPSA-N	517.611	3.056	0	1	KGAF	
CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCN(C)C(=O)[C@@H]3C2)c2ccc3c(c2n1)CCO3	1857744300	AGVSXXLDLPSANO-KHYUKMNXSA-N	666.797	3.024	0	1	KGAF	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CS[C@H]3c3ccccc3Cl)s2)cc1	1911572197	QIBISCILFXVGIQ-KRWDZBQOSA-N	542.089	3.348	0	1	KGAF	
CC1=CC[C@H]([C@](C)(O)[C@@H]2CC[C@]3(C)[C@@H]4C[C@H](O)[C@@H]5C(C)(C)OC(=O)C=C[C@]56C[C@]46C[C@@H](O)[C@@]23C)OC1=O	2356339569	QCYCYOUXODNCMX-KPLFNMESSA-N	514.659	3.452	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@](O)(C[C@H](CCC(C)C)[C@@H]5CCC[C@@]54O)[C@@H](O)[C@H]3O)c2c1O	2356365687	QEWKRAYNTLUYEO-BSLYBRGXSA-N	572.651	3.299	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C)Oc2ccc(O)c(c2)C=CNC1=O	2356592637	DXPDHISZCSUSCO-YGXSLXPDSA-N	647.817	3.076	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(O)cc(C=Cc3ccc4c(c3)[C@H](c3cc(O)cc(O)c3)[C@H](c3ccc(O)cc3)O4)c2)[C@@H](O)[C@H](O)[C@H]1O	2356662180	FICNVOULKMUCLH-MSQDCCMRSA-N	616.619	3.124	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@]23[C@@H](C(=O)O)C=C[C@@H]3C2=C[C](N)NC=C2)c1O	2356870879	DOCFZIIJGZOYNS-RLCYJDBSSA-N	807.962	3.119	0	1	KGAF	
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(-c4cn[nH]n4)ccc3N2)c1=O	29128678	NVVHNIMIPPONSW-UHFFFAOYSA-N	511.589	3.070	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)NC(C)(C)C	36191177	ALHNYWQZFSMNCF-IXYVTWBDSA-N	626.843	3.369	0	1	KGAF	
CC(=O)OC(OC(C)=O)c1cc2c(c(C(C)(C)C)c1)O[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2	42890369	AHGPZUNKBCFUJS-XSNSOMTDSA-N	578.511	3.455	0	1	KGAF	
CO[C@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](O)[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@]23C)O1	49833208	VWRNZYJHXBUFDH-SEBVRYOYSA-N	564.760	3.228	0	1	KGAF	
CC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1	58500018	XKBIGLITSHIYJL-LIVOIKKVSA-N	719.887	3.331	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3O)C(=O)O2)cc1	64448766	DTBLIWHZWJCLRI-OYFGVDPJSA-N	611.717	3.161	0	1	KGAF	
Nc1ccccc1CS(=O)(=O)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OC2CCCC2)CC1	71341971	OZXLOWOFWAXUNL-UHFFFAOYSA-N	544.077	3.442	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5CN(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1	72170900	DTIBCGRREBKACL-RYRVMRHHSA-N	560.603	3.453	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)C(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	95550605	KNOHTDDBTZZQSM-DKZLZNJESA-N	833.928	3.468	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ncc(Br)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95810247	RKFSXKIPRKFXIH-MDOVXXIYSA-N	521.412	3.237	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95833495	DCIKUPGCQMUSCO-NXMSCROESA-N	555.632	3.329	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95846255	RNRGMNIDXDVDTM-ZYLNGJIFSA-N	638.772	3.337	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCOc3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621276	QQUZJQSDCYVRTR-NSOVKSMOSA-N	561.635	3.303	0	1	KGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(NC(=O)[C@@H]4CCCO4)c3)nc2n1	143157184	UPZMSFHGIHRMSL-JXQFQVJHSA-N	518.618	3.260	0	1	KGAF	
N[C@@H]1C[C@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149157640	UQVNDLXCWMYEIP-JFPDNWDRSA-N	548.619	3.025	0	1	KGAF	
CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)[C@@H](C)[C@H](c4ccccc4)C3=O)CC[C@H](OC)[C@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@H]14	169364274	CWUXIRDQYHRHHP-PTYOBFAESA-N	758.909	3.429	0	1	KGAF	
CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O	195266624	WKJPELRXTIGDFS-ALGQWQLDSA-N	790.012	3.478	0	1	KGAF	
C[C@H](CCC=C(CO)CO)[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(=O)C[C@]12C	255282952	YBPFPMZERYZNLI-DSTQMXSWSA-N	634.851	3.283	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(N)c(N)cc4[nH]3)c2)cc1	586951905	CXRZYVJARCPACH-CMDGGOBGSA-N	563.640	3.025	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(I)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128044	IJIDZGQDTTVYPX-SYKYGTKKSA-N	963.709	3.310	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)N(C)C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203703	HDGPOZRDNWELTR-STZCLMFTSA-N	602.692	3.286	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(O)cc2)[C@H]1[C@H](CCOc1ccc(Cl)c(Cl)c1)O3	587285538	MIBUSVVDXGQXRU-LBHUOWRASA-N	635.449	3.040	0	1	KGAF	
CCCOc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cl	587287452	XJUYSZMALPGWDO-CVIZDBQZSA-N	615.031	3.079	0	1	KGAF	
CC[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287716	ANIINSBDDDCSGP-CTQXOZRDSA-N	618.557	3.220	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(=O)N(Cc4cccc5ccccc45)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308280	XEFXQUYTENXVIF-GARGTIEXSA-N	703.700	3.491	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)([C@@H]2C[C@@H]4C=C[C@H]2C4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311281	QMGGCMOQKHQPAK-MINIKSIBSA-N	614.647	3.004	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccsc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317106	IUTNXQQQNSSLSE-KXHRSCFISA-N	643.667	3.046	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2nc4c(s2)C[C@@H](c2ccccc2)CC4)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587319714	NQZFFUPYTQIQJT-AZEQMTLVSA-N	659.713	3.366	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2csc(-c4ccccc4Cl)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587321962	UICWAMXMMPWNMY-MZDYBEBFSA-N	640.066	3.414	0	1	KGAF	
COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NCc1cccnc1	653870769	VOYKXWNIXXREEX-UHFFFAOYSA-N	501.639	3.117	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(C)[C@@H](C)Oc1cccc(F)c1	961951985	OASFAIPGVWFAJR-KHTVTQLOSA-N	533.600	3.200	0	1	KGAF	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(=O)c1cn(Cc2cn(Cc3ccccc3)nn2)c2ccccc12	1857634388	UAVYCFFBHZYEOK-SANMLTNESA-N	537.576	3.118	0	1	KGAF	
C[C@H]1CCC(O)=C2C(=O)O[C@]34C[C@H](C)[C@]5(C)O[C@]23[C@H](C1=O)[C@@H](S[C@H]1[C@H]2[C@H](O)[C@@]3(C)O[C@@]67C(=C(O)CC[C@H](C)C(=O)[C@H]16)C(=O)O[C@@]27C[C@@H]3C)[C@H]4[C@@H]5O	1857639824	COKOHIJJDUBFRH-IMSDMJAKSA-N	726.841	3.019	0	1	KGAF	
O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCN(c6cccc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1	1911572620	AJSMXYYYHFPDJA-MHZLTWQESA-N	542.611	3.488	0	1	KGAF	
CC(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@@H]4O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c3o2)cc1	2356430578	OFJRVBXBHBGOTA-LROUTMGDSA-N	584.530	3.051	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@@]4(C)[C@@H]5[C@H](O)C[C@@H](C(C)C)[C@]5(C)CC[C@]4(C)[C@@H]3[C@H](O)C[C@H]2C(C)(C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356474202	IIEZTQGGXCNWOJ-ATAMWNPGSA-N	678.904	3.332	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(C)=O)[C@H](OC(C)=O)[C@]12O)[C@@H]1[C@H](C[C@H]3C)C1(C)C	2356482914	BAMLERHHOGMUAX-CVMMKBRGSA-N	514.615	3.474	0	1	KGAF	
CCCC[C@H](C)C(=O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(C)=O)C(=O)O	2356552571	VNYJDROZXKTDTM-CBFTYPMHSA-N	601.778	3.338	0	1	KGAF	
COC(=O)C[C@@H]1[C@H](C)[C@@]23O[C@]4(O)CC[C@@]5(C)[C@H](CC(=O)O[C@H]5c5ccoc5)[C@@]4(O2)[C@H](OC(C)=O)[C@H]3[C@H](OC(C)=O)C1(C)C	2356796440	NFVSJGMMXFNNGF-JEFGWOOZSA-N	604.649	3.203	0	1	KGAF	
CNCO[C@]1(CNCNC[C@H](C)O)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)c2c1[C@H](C3)[C@@H](c1ccc3c(c1)=CCN=3)C=C2	2356824761	GYNGHJCZLXUWAF-OCLXOWDCSA-N	847.022	3.374	0	1	KGAF	
COc1cccc(NC(=O)N(C)C[C@@H]2Oc3ncc(Br)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)c1	61921759	APFYDMBCHFPMJM-SIFCLUCFSA-N	521.412	3.237	0	3	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1	4380641	SCRRWUBPLFOMTR-RMDSEJHCSA-N	518.610	3.224	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CC[S@@](C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	26718983	JDCHGQUKKCTXCF-UMAKREEDSA-N	613.777	3.428	0	1	KGAF	
CCOC(=O)c1ccc(/C=C/C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1	29549815	LBDAYFJGNYYDOE-RGBOQQBLSA-N	567.605	3.281	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)NC(C)(C)C	49654854	CTGMNPIYDKOSFP-OZAHYKMTSA-N	626.843	3.275	0	1	KGAF	
Cn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)c(-c4ccccc4)cn23)n(C)c1=O	49723366	FKLPWLGTPVBKDG-UHFFFAOYSA-N	532.048	3.219	0	1	KGAF	
O=C(NCc1cccc(Cl)c1)[C@@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H](O)[C@@H]1O	49853707	AVXGGEFLORGKGC-PABYOWBDSA-N	655.280	3.285	0	1	KGAF	
COc1cc2nc(NCCCCNC(=O)c3ccncc3)nc(NCCCn3ccnc3)c2cc1OC	82118596	FWOFOEOOKCSFBP-UHFFFAOYSA-N	504.595	3.363	0	1	KGAF	
C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1	82236933	JZWLFJCSOBOOKZ-IMWIBFENSA-N	513.038	3.134	0	1	KGAF	
Cc1ccc(CNC(=O)N2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1	84904190	VTSQQYVKRAXQOP-UHFFFAOYSA-N	528.577	3.075	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C	95606277	DLVFMDJVJLFXDL-CAIZDWORSA-N	860.107	3.178	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)O3)cc1	95750218	LRVBMWIPYPVUEO-RWJVBYDYSA-N	639.837	3.483	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	95822101	YSCQCTGAZBLHQU-RPPIVITFSA-N	555.632	3.329	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@H]2CCSC)cc1	104365902	QFLZMEZUIVWNRF-BJKOFHAPSA-N	561.104	3.054	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O	150551172	VYPFYBBXIZBMND-KUIUNYDASA-N	866.070	3.114	0	1	KGAF	
Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCN4CCCCC4)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)c1	169298766	HAGZTRCOFZNZBW-UHASXDTDSA-N	534.701	3.327	0	1	KGAF	
CCOC(=O)C[C@H]1O[P@](=O)(OC[C@@H]2C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21	169367318	YOLJQHZMNWACNZ-QCLZWRIBSA-N	512.839	3.180	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1)C(=O)C(=O)NC1CC1	169702101	GCILXAGICVRZQV-QMMLZNLJSA-N	673.085	3.110	0	1	KGAF	
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](CCNCCc2ccccc2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO	253636303	XOXJKQAHSMPPQK-MKIZQEFDSA-N	702.930	3.036	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587206056	UYHNGGZCLKFGGE-PGXXRXHMSA-N	547.612	3.290	0	1	KGAF	
CC[C@@]1(c2ccc(C(F)(F)F)c(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291795	SCFDGNYFLNAAPY-CTQXOZRDSA-N	636.547	3.359	0	1	KGAF	
COC(=O)N[C@@H](c1ccccc1)C(C)(C)[C@@]1(C(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587296891	YERMKNNITLGHCZ-RNTURHEESA-N	693.746	3.414	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2nc4c(s2)C[C@H](c2ccccc2)CC4)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587319725	NQZFFUPYTQIQJT-VVYKYLEASA-N	659.713	3.366	0	1	KGAF	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1	587789793	AQBORSNFYYGAAG-QRQCRPRQSA-N	544.425	3.498	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CCC(O)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772647095	XCWZVFXALBGVIX-UHFFFAOYSA-N	545.934	3.083	0	1	KGAF	
C[C@H](n1nnc(CCN2CCN(c3c(Cl)cccc3Cl)CC2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	1857550539	JNVMRUCEEDRCGC-SSOJOUAXSA-N	578.455	3.363	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)Cn3cc(-c5cccc(N)c5)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	1857649799	CHBDRJOZTRYQAX-JEFBXYLFSA-N	613.627	3.074	0	1	KGAF	
CCC=CCC=CC[C@H](O)[C@H](C=CC=CC=CCC=CCCC(=O)O)SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O	2356340399	NWYKIASJHFGEAN-XDZXDJIYSA-N	649.807	3.109	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCCc1ccco1)[C@@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356557223	GDCGJCREPDURHQ-JCDKZXHNSA-N	500.599	3.313	0	1	KGAF	
CON1OC=CC=C(N)C=CC[C@H]2CC(=O)O[C@@H](C)C=C[C@H](O)C(C)=CCc3cccc(c3C(=O)O2)O1	2356681961	BURBYQXPXNPFEE-VJBMBRPKSA-N	512.559	3.358	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C1)C1=CC[C@@H]3[C@]4(C)CC[C@@H](OS(=O)(=O)O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]1(C)C[C@H]2O	2356747455	WEMCDBGRMUDASK-XZERODRFSA-N	714.915	3.290	0	1	KGAF	
C[C@H]1CC[C@@H]([C@H](C)[C@H]2CC[C@@H]3[C@@H](C[C@@H]4[C@H]3CC(=O)[C@H]3C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C[C@H](C)[C@@H]34)[C@@H]2C)N(C)C1	2356776321	WFFIJRUEEJKLRH-MREDXKJMSA-N	591.830	3.088	0	1	KGAF	
COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1	768105	JVTIEOZWIZQVJL-RSXGOPAZSA-N	535.641	3.249	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O	26580003	DTGMIMFTXAKEOP-UHFFFAOYSA-N	549.049	3.176	0	1	KGAF	
CC(C)(C)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1	27423514	LLHFHZUXKKIHKJ-YTCPBCGMSA-N	617.747	3.256	0	1	KGAF	
CC(C)C[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O	27999439	NZIAQNWQWOCPMT-HRNNMHKYSA-N	532.641	3.044	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O	28460846	HVYMUGCBVZIYRG-NGSHPTGOSA-N	511.663	3.358	0	1	KGAF	
Cc1nccc(N2CCC(C(=O)N3CC[C@H](CNS(=O)(=O)/C=C/c4ccc(Cl)s4)C3)CC2)n1	28956088	ZJIKRVGFKZZERW-MSGBMKDASA-N	510.085	3.155	0	1	KGAF	
COc1cc2c(c(OC(=O)CN3C(=O)c4ccccc4C3=O)c1OC)C(=O)[C@]1(OC)C=C[C@H]2N(c2ccccc2)O1	29547859	DLZPWGKKJKNQEO-DFXYEROKSA-N	556.527	3.494	0	1	KGAF	
CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](NC(C)=O)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	42806737	PKNUYEVKLRHJDP-NOXFTYBFSA-N	585.670	3.421	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O	58651089	DZJZWOCPHOOKEG-PWRODBHTSA-N	539.412	3.341	0	1	KGAF	
CC(=O)/N=c1/[nH]c2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OC[C@H]3CCCN3)cc2[nH]1	71330749	SHEANPXZMJCZLW-QGZVFWFLSA-N	504.513	3.457	0	1	KGAF	
CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(CO)cc3)OC2=O)c1	72136359	HYYGTIRCPLISGZ-YPKYBTACSA-N	637.755	3.142	0	1	KGAF	
CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN(CC(F)F)CCN2)CC1	84589073	HNZYHHSJGTZICV-FTJBHMTQSA-N	607.762	3.496	0	1	KGAF	
CC1(CO/C(C(=O)Nc2cccc(Cl)c2)=C(/C=N)N2CCN(S(=O)(=O)NCc3cccnc3)CC2)CC1	84671101	FONVZDXRRXHSMH-JQULFPKWSA-N	547.081	3.004	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C	95680098	IKMKMJRWNOXTKZ-OUDXUNEISA-N	573.691	3.366	0	1	KGAF	
COc1ccccc1NC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95717035	VHCWNMHMOJODGV-AUSJPIAWSA-N	521.412	3.237	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95836202	DPCJYFXLXUKVAP-QZMQVMSPSA-N	550.077	3.229	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(O)cc([C@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O	100824474	ZJIBDVBTKQSZQZ-CDMNQJHJSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
O[C@H]1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NC[C@H](O)CN7)cc6[nH]5)cc4)[nH]c3c2)NC1	103251431	GDKCKLFJHYSROU-UHFFFAOYSA-N	504.594	3.405	0	1	KGAF	
NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1	169701542	LFUNCOOVDREPBK-GOTSBHOMSA-N	599.040	3.169	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C(=O)CCC(=O)O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O	169714411	HLIHPODCOYBKPV-AGCAAFJXSA-N	788.902	3.218	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccc(OCCO)cc21	205054184	RLWUTHUPHYRHHM-MMACOIQUSA-N	529.956	3.043	0	1	KGAF	
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	255228631	LTVCFOSNIVVOBK-MZXVLSJYSA-N	618.808	3.042	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@H]4[C@@]3(O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(C)C[C@]32OC(C)=O	255272939	VGUYBWJXTOTJBG-WVDTVWRESA-N	630.687	3.436	0	1	KGAF	
CO[C@@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CCO[C@](OC)([C@H](C)O)[C@@]5(C)CC[C@@H]43)C2)O[C@H](C)[C@H](O)[C@H]1O	255285175	YTELVGKRYOIHPZ-GZARBYHOSA-N	524.695	3.166	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccnc(O)c7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906029	BTUHHJSYBVFYJQ-JKDISJSWSA-N	553.656	3.061	0	1	KGAF	
C[C@@]1(CCc2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281459	GSLXQUPURCCNAC-YQEJNGIQSA-N	643.483	3.050	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(N4CCCC4)cc2C(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292196	UNYKKBLLLLGFKF-RHDLFITASA-N	659.610	3.256	0	1	KGAF	
CCc1cc2c(cc1O)OC=C(c1nc(C)cs1)[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587319432	WCNFERPFPDHJKV-KQIFFABSSA-N	703.722	3.258	0	1	KGAF	
CN(C)c1ccc([C@@H]2C[C@]3(CC(=O)[C@H]2n2cncn2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc23)cc1	962626621	CZPKFMPPYZARBG-MXSFIFILSA-N	529.519	3.425	0	1	KGAF	
CN(C[C@H](O)CO)C(=O)CN1[C@H]2C=C(c3[nH]c4nccc5c4c3CN(C)c3ccc(F)cc3-5)C[C@H]1CCC2	1772618125	HSNVIOCJGCXQMU-NJYVYQBISA-N	519.621	3.141	0	1	KGAF	
CCc1c2c(nc3ccc(OC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	1857568713	NTCFLTPRUZSXKW-UBRIIYPISA-N	618.712	3.273	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N6CC[C@H](O)C6)n5)CC4)cc3n2)cc1Cl	1857614334	ASHWIBYHTOTLQB-IBGZPJMESA-N	536.036	3.360	0	1	KGAF	
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C[C@H](O)CN6CC[C@]43[C@@H]65)C2)C1	1857651896	TVNYNYWBIJDOIW-IKCCDAFZSA-N	829.004	3.186	0	1	KGAF	
C[C@H](CNC(=O)CCCC(=O)O[C@H]1Cc2cc3c(cc2[C@@H]2[C@H]1c1ccc4c(c1CN2C)OCO4)OCO3)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	1911576313	LMCCJLLSEIGNLL-QWPFSTATSA-N	748.767	3.090	0	1	KGAF	
CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]3(C)[C@]21C	2356365096	FFKQLJZSGXYLOH-SAARPEBDSA-N	664.877	3.249	0	1	KGAF	
CON1C(=O)[C@@]2(C[C@H]3[C@@H]4CO[C@@H]2C[C@@H]4[C@@]2([C@@H](C)C[C@@](C)(O)C4=N[C@@H]5C[C@]6(C(=O)N(OC)c7ccccc76)[C@H]6C[C@H]4[C@H]5CO6)O[N@]32)c2ccccc21	2356544483	QNSZKXIWPRPXNZ-WQZCLFKASA-N	696.801	3.455	0	1	KGAF	
CC(=O)OC[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O[C@@H]2CC[C@]34C[C@]35CC[C@@H]3[C@H]([C@H](C)CC[C@H](O)C(C)(C)O)CC[C@]3(C(=O)O)[C@@H]5CC[C@H]4C2(C)C)[C@@H]1O	2356645804	FSQVIVFLDAHNHN-WCNKLVMVSA-N	694.903	3.039	0	1	KGAF	
CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5C5(c6cnc[nH]6)CCNCC5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]3(C)[C@@]21C	2356699742	ICHWNNSJWFQLAF-XIIAMJIPSA-N	911.191	3.414	0	1	KGAF	
Nc1ccc([C@H](O)[C@H](CO)Oc2ccc(-c3cc(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@@]6(O)[C@H]([C@H]7CNCN7)C(Cc7cccc(O)c7)=C[C@@]5(O)[C@@H]6O)cc4o3)cc2)[nH]1	2356868539	XCYGFRCDVSLRLR-LDHBFFMUSA-N	991.016	3.138	0	1	KGAF	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1	13145043	VOKPKRPXDIFLSL-UHFFFAOYSA-N	504.996	3.358	0	3	KGAF	
COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1	72152647	IYBNJJWTXKUZFU-PTEUEGMISA-N	652.748	3.302	0	3	KGAF	
C[C@@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1)[C@H](O)c1ccccc1	4381092	XGMDOKOFUXZXFY-NLALRGLNSA-N	545.636	3.337	0	1	KGAF	
Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1	20106837	UOBMFSXQYMYHJB-YVXTWPRQSA-N	500.599	3.128	0	1	KGAF	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](Nc4cc[n+](Cc5ccccc5)cc4)[C@H]3SC2)s1	27524909	CKDGYMKFSDJCBF-WIYYLYMNSA-O	512.662	3.009	0	1	KGAF	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)c1ccc[n+](C)c1	29478587	MWTPRKCQHSLANS-DPLHUUCSSA-O	620.491	3.300	0	1	KGAF	
CS(=O)(=O)c1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1	40567789	WDQQGNUJUAWECX-CLCZQPDDSA-N	500.636	3.355	0	1	KGAF	
O=C1COc2ccc(S(=O)(=O)N3CCC[C@@H]3CCN3CCC(c4c[nH]c5cnccc45)CC3)cc2N1	45302522	IGLMHKRGKBFBTO-LJQANCHMSA-N	509.632	3.317	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1cccs1	49709873	OOUIBTAUUWLUGP-RBLSKBOASA-N	662.857	3.284	0	1	KGAF	
CCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O	49778007	IVBOPPJGGLJNOB-JXHHNEAKSA-N	552.532	3.363	0	1	KGAF	
CC(C)OC(=O)CN1C=C(C(=O)N[C@@H](C)c2ccccc2)[C@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C1	49807793	RZQUFKGAXOEZNP-ODJQGHGISA-N	588.749	3.375	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	82165531	LTNMUUMBGPAQEZ-RZDWPUGNSA-N	536.673	3.311	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C	82236067	XNEBFGGQFWHURI-GPUOULLFSA-N	500.684	3.447	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95735766	ZKVMCHGVVVSISB-GOHWNWGWSA-N	539.654	3.298	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2c(C)noc2C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95833728	PNSFUTWOPPXSCO-ATLLOTDBSA-N	615.709	3.485	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)Cc1ccccc1	95834119	CUAGWGKXWFAKJE-RLSLOFABSA-N	503.603	3.081	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95853186	YHPGSYJSBQWSKM-PBDKAQRYSA-N	566.680	3.183	0	1	KGAF	
CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95856004	WFLFJSWGMBRYGM-WKGYELDXSA-N	566.721	3.107	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)OCC	104613549	FUZCZTAOCGBMTG-SDHOMARFSA-N	548.573	3.297	0	1	KGAF	
NC(=O)[C@@H]1CCN(c2nc(N3CCC(COCCN4CCOCC4)CC3)c3c(-c4ccccc4)csc3n2)C1	146507956	ZECHRZJUMCIISZ-HSZRJFAPSA-N	550.729	3.235	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@H]2[C@H](OC(=O)C=C(C)C)[C@@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C	169336124	FIJISNNFRZGICM-LNLZLQQPSA-N	805.915	3.076	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1[C@@]2(C)C[C@@]3(O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@@]13O)[C@@H](OC(C)=O)C(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC	169337452	MYVFKKIXMOXVPS-FEHZCUSZSA-N	684.735	3.417	0	1	KGAF	
C[C@@]12CC[C@]3(C)C(=C1C[C@@](C)(CO)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2)CC[C@@H]1[C@@]2(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]2CC[C@]13C	255221680	JRUMWYZLACCEFR-VTEWPLKISA-N	650.850	3.145	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1[C@@]2(C)C[C@@]3(O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@@]13O)[C@@H](OC(=O)C(C)(C)O)C(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC	263614619	OVGFFHVYDYWTAL-GEQCYYDASA-N	728.788	3.168	0	1	KGAF	in-vitro
COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3nnnc3C(=O)OCc3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	473087345	FEIWBUWNFRXINJ-QNMIOERPSA-N	586.557	3.006	0	1	KGAF	
Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1[C@H]1CC(c2ccccc2)=NN1c1ccc(S(N)(=O)=O)cc1	474610067	ZTVVPWQVJFSRNL-HSZRJFAPSA-N	571.084	3.485	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1	586931119	WEKPGCJDKLWWOP-UHFFFAOYSA-N	561.730	3.272	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Cl)c(F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129108	SRGFILYCBUKOJC-ABYARXGNSA-N	890.248	3.498	0	1	KGAF	
Cc1onc(-c2ccc(Br)cc2)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281309	CWGHBULTCNDPSG-FJTJWTJSSA-N	682.476	3.363	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCc4c(Br)cc(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282657	ANGCFQCIHBIQAY-ONMUHGCTSA-N	661.885	3.154	0	1	KGAF	
C[C@@]1(c2ccc(SCC(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289714	GPSHUFGQDFFNAZ-CTQXOZRDSA-N	650.624	3.466	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2nccc4ccccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587303051	RQNVWLNDZQJUBH-CYGVAGMGSA-N	649.652	3.388	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCCC24CCCCC4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311211	BISJQZKNBDHLDI-ULDFTHIBSA-N	582.646	3.159	0	1	KGAF	
COc1c(C)cc(-c2csc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)n2)cc1C	587321868	SYOVRUMZAAMMDQ-PMEHSELWSA-N	663.701	3.386	0	1	KGAF	
O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cc(C(=O)O)[nH]c1-2	587349910	WANJWHBDGHJQDP-MMTVBGGISA-N	558.430	3.467	0	1	KGAF	
CS(=O)(=O)c1ccc(C(=O)[C@@H]2C(=O)CCC[C@@]23N[C@H](C(=O)O)Cc2c3cnc3ccccc23)c(Cl)c1	963236327	WMOYHBDHUSWJQI-KJOQGJGQSA-N	526.998	3.338	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1c(Br)n[nH]c1Br	963733705	YEAIPXQSPSQRQH-BQFCYCMXSA-N	564.234	3.138	0	1	KGAF	
NS(=O)(=O)c1ccc(NC(=O)Cc2csc(NC(=O)c3cc(Br)c(Br)[nH]3)n2)cc1	1772611504	ANHLIWWZJMPFMG-UHFFFAOYSA-N	563.253	3.077	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)[C@H]1CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)[C@](CO)(C(=O)O)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	2356329121	UDOSUOYRHOMPBH-UOFVKZTGSA-N	536.706	3.292	0	1	KGAF	
COc1cc(C[C@H]2CO[C@@H](c3ccc(OC(C)=O)c(OC)c3)[C@H]2CO[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)ccc1OC(C)=O	2356677780	IKCARCQMVRQWIG-OYSIMZFBSA-N	774.769	3.201	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1	2356715641	NODOLTRBPIFGCQ-FXOINFFYSA-N	606.805	3.107	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](C)O)CC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)C[C@H](CCCCCCC(C)C)OC1=O	2356793647	HJLSSWHCSHBGET-WEAJTTLHSA-N	724.981	3.325	0	1	KGAF	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	13151239	WOZAGNRRYWVTDD-RDGATRHJSA-N	522.606	3.058	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1	61922565	AETIMQSMVRGFDE-DFIYOIEZSA-N	530.691	3.491	0	3	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1	72136514	GHLJLHKVBJDFKH-OTPAQWSUSA-N	551.648	3.154	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2	768146	FKSBKQRXJZMLLV-LMSSTIIKSA-N	591.705	3.450	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NS(C)(=O)=O	3915854	YLHWBQKQACUIES-HHIXDIKQSA-N	740.989	3.415	0	1	KGAF	
COc1ccc(CCN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1OC	4182813	BPVABZLYZCDDQL-WUFINQPMSA-N	620.747	3.398	0	1	KGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	4381232	CEZCEXABGXDNSN-JCXJWVNZSA-N	551.684	3.497	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccncc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)CO[C@H]2C=CC=C[C@H]21	26576643	CDEJVEYZGPBEOK-OZIRWLQUSA-N	723.793	3.103	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	27087509	VYIHZJSZTPZPBS-NLAWYYDQSA-N	521.702	3.140	0	1	KGAF	
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)(C)N)OC1=O	27521729	TUHDBWXMKMTGCV-WRPDIKACSA-N	699.915	3.296	0	1	KGAF	
CCO/C(O)=C1\C(COCCNC2=NS(=O)N=C2OC)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl	27643102	CNOZYSITPNWJET-GRUFLFPISA-N	573.455	3.427	0	1	KGAF	
CCCCCC(=O)NCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28015810	TWDXDBXTMJQLRD-DQEYMECFSA-N	576.650	3.430	0	1	KGAF	
COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)[C@@H]2SCCC(=O)N1CCNCC1	38147690	QKFIQHKUTOTSKK-AREMUKBSSA-N	510.591	3.298	0	1	KGAF	
N=C(N)NCCCN(CCCCN(CCCNC(=N)N)CCCc1ccccc1)CCCc1ccccc1	40565815	SJRXDSGGFZHXPH-UHFFFAOYSA-N	522.786	3.383	0	1	KGAF	
O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2OCO[C@H]2C(=O)Nc2ccccc2-c2ccccc2)C(=O)O)cc1)c1ccncc1	58580965	OXXJGCNNXJQHSX-UPRLRBBYSA-N	580.597	3.493	0	1	KGAF	
COc1ccc(CCNc2nc(NCCCNC(=O)c3cnccn3)nc3cc(OC)c(OC)cc23)cc1	82118733	WEKYEIARPYWJLY-UHFFFAOYSA-N	517.590	3.332	0	1	KGAF	
CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C	82166386	KSUATJZFUKNQEO-SDUSCBPUSA-N	500.684	3.447	0	1	KGAF	
CC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)C(C)C)C1)OP(=O)(O)O	83923027	LOAKADZNOAGFPM-OEJOQVHGSA-N	599.658	3.230	0	1	KGAF	in-vitro
CCCCOc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	84634002	OBDMPOUPQKMBEG-NSOVKSMOSA-N	574.678	3.230	0	1	KGAF	
COc1ccc(C2=NN(CCCCNC[C@H](O)c3ccc(O)c(CO)c3)C(=O)[C@H]3CCCC[C@H]23)cc1OC	95589984	LOLOJUCTWYOWPX-LSQMVHIFSA-N	525.646	3.358	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95772541	SFUGSXPFEQWGAS-GTEDWBNGSA-N	721.899	3.346	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95846080	MPBVMMWROKAOHT-ZYLNGJIFSA-N	607.776	3.019	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95847074	RNRGMNIDXDVDTM-WZOHSFFVSA-N	638.772	3.337	0	1	KGAF	
CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95899016	WFGAJOALFFTPKS-HYFFOGBASA-N	553.530	3.337	0	1	KGAF	
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](OC=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O	95914114	IJDKXUJNVOPUEG-OBXZOKFFSA-N	560.684	3.283	0	1	KGAF	
COc1ccc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c(OC)c1	104480754	DSCDITOLPJMLKO-RRPNLBNLSA-N	561.635	3.433	0	1	KGAF	
CC1CCN(C(=O)[C@@H](CCn2nccc2Cl)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1	115170817	HXAHSXQTFSWLMO-MRXNPFEDSA-N	508.859	3.421	0	1	KGAF	
CC(=O)OC(C)(C)[C@@H]1CC[C@@H]2[C@H]3O[C@]4([C@@H](C)/C=C5/C=C(C)C(=O)O5)OC(=O)C[C@]4(C)[C@H]3C[C@]2(O)CC1=O	140026545	IQTICRCDMUVTLN-IKDYPBKISA-N	516.587	3.136	0	1	KGAF	
COc1cc(C2=NO[C@@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)ccc1O	169323576	CAEODZOYUMBISX-GOSISDBHSA-N	548.556	3.224	0	1	KGAF	
CC(C)[C@H](NC(=O)c1cnc(NC(=O)[C@@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1)C(=O)O	169326272	QYBRLCGXOGUNHW-UNMCSNQZSA-N	563.698	3.457	0	1	KGAF	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(Br)c2)[C@H]1C(=O)c1ccc2c(c1)OCCO2	169693859	WQWWFGWWJBZHMM-VXKWHMMOSA-N	524.371	3.459	0	1	KGAF	
CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	195376674	UIMNSFHMDZUYPC-SFSKKXLLSA-N	573.532	3.329	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C=CC2=C3CC(=O)O[C@H](C4=C[C@@H](O)OC4=O)[C@@]3(C)CC[C@H]2[C@@]2(C)C(=O)C[C@]1(C)[C@H]2CC(=O)OC	238785034	HXTKFJBABZHYFS-FNZTZEJVSA-N	582.646	3.429	0	1	KGAF	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H]1CCCN(CCO)C1)C2	253636881	WNAMEDIVXAAFJK-UTDYEPCGSA-N	557.801	3.312	0	1	KGAF	
NC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]3CC[C@H]1C3)C1CCCCC1)C2(Cl)Cl	253664565	GJIHPKAZFQTPQC-IDAAMWAJSA-N	625.594	3.210	0	1	KGAF	
CC(C)=C/C=C/C(C)=C/[C@H]1CC[C@@H]2[C@@]3(C)CC[C@@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2	255287664	ZRFQWRYKFYQOTM-IYVQGDRVSA-N	748.951	3.306	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4ccc(Br)cc4)C3)nc(NC[C@H](C)O)c2cc1OC	299884978	UTNNENVQEBHNNY-WMLDXEAASA-N	530.423	3.211	0	1	KGAF	
CCOC(=O)c1cc(Br)c2[nH]c(CCC(=O)Nc3cccc(C(=O)NCCOC)c3)nc2c1	587231464	OPPSTFYAFBYEQT-UHFFFAOYSA-N	517.380	3.450	0	1	KGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(I)cnc(Cl)c3[nH]2)c1	587232296	WAXKUSHVEZXCKB-UHFFFAOYSA-N	527.750	3.163	0	1	KGAF	
CC[C@]1(c2cccc(C(F)(F)F)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292733	YIXUYBBWCYPDKX-NCQMSMFOSA-N	636.547	3.359	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(OCc4ccccc4F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292811	CRWHISOXYHUGAZ-ZRNVJYDMSA-N	646.620	3.355	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccccc2OCCc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587305948	CUELENDJWMTMBT-BGQHGEOJSA-N	642.657	3.259	0	1	KGAF	
C[C@@]1(c2sc(-c3ccccc3)cc2N)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317692	LZKXUFKIEGDLGF-FVNIQXAKSA-N	633.675	3.122	0	1	KGAF	
Cc1ccc(-c2nc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cs2)cc1	587318178	GXRYAVKFCFBJSA-LUPWXANFSA-N	619.648	3.069	0	1	KGAF	
CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587605474	CUTIABJQQAVAAH-NAKRPHOHSA-N	553.589	3.223	0	1	KGAF	
COc1ccc([C@@H]2C(=O)Oc3cc(OC)ccc3[C@@]23c2cc(O)ccc2C[C@@H](C(N)=O)N3C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1	961952144	PMJJPLVODQIIKF-KGNNXIHYSA-N	649.700	3.342	0	1	KGAF	
O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@]2(N1)c1ccccc1OS(=O)(=O)[C@@H]2C(=O)Nc1ccccc1	962637592	MNEQBXCJLVWHPF-XZDHIHRUSA-N	548.495	3.157	0	1	KGAF	
COC(=O)C[C@@]1(c2c(C)nn(C)c2C)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962934970	LDBULCGYEDDJEK-ABBOYYHSSA-N	596.036	3.456	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@]2(C=COC(=O)[C@@H]2C)N1C(C)=O	963327955	BSLVMCRIYCVZSA-OYJHBXMHSA-N	679.704	3.392	0	1	KGAF	
COC(=O)N1CC[C@@]2(c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)[C@@](C)(C(=O)OC)C1	963840503	AIPWTSLZWZBZOK-IAIFEWERSA-N	504.580	3.478	0	1	KGAF	
CCCC(=O)NC1CCN(c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)CC1	1772624008	LBJWQCDVKLNFOI-OVSMBABESA-N	542.036	3.069	0	1	KGAF	
CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O	1772626836	PBPXEAHPKCTEAW-FLLNZLDLSA-N	888.833	3.395	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCOCCOCCNc6cccc7c6C(=O)N([C@@H]6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O	1857540322	XDVXYLLJJISGPM-PSXMRANNSA-N	916.013	3.016	0	1	KGAF	
CC[C@H](C)[C@H]1NCCOc2ccccc2C=CCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1857627895	NTJPDCDVACGKEF-PAUTXSKSSA-N	546.712	3.369	0	1	KGAF	
C[C@@H]1CC[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)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O	2356399295	RRIMLWHUVCZACL-HTHUEVSBSA-N	634.851	3.463	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c4cc5c(c3O[C@@H](Cc3cccc(c3)Cc3ccc(O)cc3-4)[C@@H]21)NC[C@]1(O5)O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O	2356468745	ORKWDYYCDUGSFP-MGCSINJZSA-N	697.693	3.268	0	1	KGAF	
CCCC(=O)O[C@@H]1C[C@H]2C[C@H](O)CC(=O)O[C@H]([C@@H](C)O)C[C@H]3CC(=CC(=O)OC)[C@@H](OC(C)=O)[C@@](O)(O3)C(C)(C)C=C[C@H]3CC(=CC(=O)OC)C[C@@H](C[C@@](O)(O2)C1(C)C)O3	2356565564	COKSHECSBQOSFI-URNUNWEDSA-N	852.968	3.168	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@H](Cc2cc3ccccc3[nH]2)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356786016	YNICLIHGWDJRJP-KKTNMMJCSA-N	557.695	3.321	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c([C@H](c3cc[nH]c(=N)c3)[C@@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C](N)C=C1	2356835795	DBQPQGSLRZENDP-LWRNLHHJSA-N	739.802	3.228	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	66147784	PBUHIMHJHBUSNH-RJYGXOMWSA-N	629.692	3.205	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2	756009	KHXMECYXKHUHOG-AHKZPQOWSA-N	520.674	3.172	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3Br)N(C(=O)c3cnccn3)C2)c1	785136	UPZJVPBVLPNVRP-REWPJTCUSA-N	525.403	3.364	0	1	KGAF	
CCOC(=O)[C@@](NC(=O)c1ccccc1)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)C(F)(F)F	5742237	AOCZIGJIXLUOCB-HHHXNRCGSA-N	592.546	3.232	0	1	KGAF	
CCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](Cc1ccccc1)C1=CS(=O)(=O)c2ccc(C(=N)N)cc21	14951093	IJAUZAZYLHIGKV-NWSQWKLXSA-N	509.628	3.196	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@H]2CC(=O)N2CCCCC2)cc1	26175042	BYTQLBBGDDKNNJ-RUZDIDTESA-N	611.168	3.431	0	1	KGAF	
COc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(C(=N)NN)cc3F)C(=O)N(C)C3CCCC3)ccc2c1	26497823	BSIWRNJURNSESA-VWLOTQADSA-N	541.649	3.067	0	1	KGAF	in-vivo
C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccccc2)C1=O	26570030	GCCUZOJMHMCLLZ-MXGGMJLHSA-N	660.816	3.483	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@]1(C)C[C@@H](O)CC(C)(C)C1	27326302	RVUJRRBCTAYDMG-KUFVDZEESA-N	531.694	3.485	0	1	KGAF	
CC(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C	29468981	OVEUBHYXZDJMBF-ZDHFQYEKSA-N	551.728	3.214	0	1	KGAF	
C[C@@H](CC(=O)C[C@](C)(O)C1=C[C@@H](O)[C@@]2(C)[C@]34O[C@H]3C[C@H]3C(C)(C)C(=O)CC[C@]3(C)C4=CC(=O)[C@]12C)C(=O)O	33818839	DYPIHYCSZZORMA-JTKYDWSHSA-N	528.642	3.183	0	1	KGAF	
CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(F)cc1F	43531816	MJSYADMDNDGJIS-TWJOJJKGSA-N	525.596	3.021	0	1	KGAF	
COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OC)C1[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12	49808347	QNKVAFQKHIFVRU-RPAYPMEESA-N	559.612	3.422	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236736	JUWDKXSAMIVYNB-TWXAQOBRSA-N	517.070	3.322	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(=O)NC	95544053	GFGCGEHUBWCQBS-BAWWECFCSA-N	851.018	3.141	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95819441	YUSDFOHXXUFCGK-SYZUXVNWSA-N	595.718	3.467	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2	104340071	YETWDBVSGNLLAO-VMPREFPWSA-N	600.716	3.159	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	104370973	UJYWMIKBDGKEOK-HWUUJZMBSA-N	560.695	3.188	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	104484301	GDHOTVGVWLQGLP-PDLWVZGPSA-N	505.615	3.022	0	1	KGAF	
COc1cccc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC	104487223	KJLJUQJBOHNDEZ-RRPNLBNLSA-N	559.663	3.321	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1)C(=O)c1ccccc1	104503907	HZJCZFPMCGIHJS-NHKHRBQYSA-N	543.664	3.227	0	1	KGAF	
COc1ccc(CCNc2nc(N3CCN(CCNC(=O)c4ccc5[nH]nnc5c4)CC3)nc3cc(OC)c(OC)cc23)cc1	105128052	BFNAOYBJSVIGOF-UHFFFAOYSA-N	611.707	3.134	0	1	KGAF	
C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1ccccc1Cl	169326873	HALFUHGLELUWHY-CVDCTZTESA-N	529.081	3.131	0	1	KGAF	
N=c1ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3ccc(Cl)cc3)[C@@H](COC(=O)c3ccc(Cl)cc3)O[C@H]12	169332346	YPTAMLPQAMXUMK-VBSBHUPXSA-N	502.310	3.410	0	1	KGAF	
O=S(=O)(c1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1)N1CCOCC1	203007632	PNNQDBOQEYKPDD-UHFFFAOYSA-N	520.413	3.348	0	1	KGAF	
COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](C)N1CCC([C@H](C)N(C)[C@H](C)C(=O)O)=C[C@@H](Cc2ccccc2)C1)C(C)C)C(C)C	261084051	CFBIDGRJQSJSBP-QXSPWOHISA-N	600.801	3.114	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@@H](C)CC)Oc2ccc(cc2)C=CNC1=O	263638508	VNEXXKFUERBRNG-IGCDIOEDSA-N	631.818	3.370	0	1	KGAF	
Cc1cnc(Cl)c2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12	586935044	JGBJPBQSZVXRAI-KRWDZBQOSA-N	529.070	3.422	0	1	KGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586938494	WDGXJXCGRBLNKJ-QHCPKHFHSA-N	614.798	3.143	0	1	KGAF	
NS(=O)(=O)c1cccc2nc(-c3ccc(I)c(I)c3)[nH]c12	587179182	RJBMQGSOLIPRIM-UHFFFAOYSA-N	525.109	3.087	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Br)cc2N2CCCCC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281358	FMLKDVUKZMECBL-NSBDNBHFSA-N	684.536	3.390	0	1	KGAF	
C[C@@]1(c2c(Cl)cccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285787	UXEBLNBEQPFSPO-CRPIUCIXSA-N	605.423	3.118	0	1	KGAF	
Cc1cc(Br)c2[nH]cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2c1	587286290	MPQJWYSNIVXKGW-PDOHALIKSA-N	654.466	3.189	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(OCc4cccc(F)c4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293491	IFEBVOVFZUGJKW-ZRNVJYDMSA-N	646.620	3.355	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccc(F)cc2)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295808	WIHJUZAZTNJVPO-AVZIZDPMSA-N	630.621	3.173	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc4noc(-c5ccccc5)c4c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587303411	JLSSICZTIDEVTM-JVURBXSQSA-N	639.613	3.445	0	1	KGAF	
CC(C)CCOc1ccccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307861	LPXDCISOFZVWOH-PUJFXAHDSA-N	608.640	3.062	0	1	KGAF	
O=C(O)c1ccc2oc([C@@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2c1	587314830	JAOORWAMXKKELZ-DBQGQRHQSA-N	682.634	3.284	0	1	KGAF	
CCCOc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O	653813160	IVOVVNBGRKUBOC-QWMXJGQVSA-N	524.522	3.446	0	1	KGAF	
COc1cc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	962663890	JWMSQIVZWGKABO-SGIIIMCGSA-N	533.625	3.446	0	1	KGAF	
Cc1cccc2c1[C@@]1(C(c3ccc(O)cc3)=COc3c1ccc(O)c3[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963863009	MBDLRASOUFONSH-BEEARGNGSA-N	691.730	3.235	0	1	KGAF	
COCCn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc4cc(Oc5ccc(C(F)(F)F)cn5)ccc4n3)CC2)cn1	1772649018	KRVWLZGWGKNFOD-UHFFFAOYSA-N	590.584	3.431	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)c1)[C@@H](CC)N(O)C=O	1857619081	VBOHPEMWKPCYQP-DMTNHVFBSA-N	642.706	3.036	0	1	KGAF	
COc1ncc(-c2ccc3ncc(C(=O)N4CCC(O)CC4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857639812	WCVYARXXLPZBGE-UHFFFAOYSA-N	543.552	3.081	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)N3CCCN(S(=O)(=O)N4CCCC4)CC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	2356453324	VAGTUSHWQMFLHO-QVWWMRLHSA-N	699.871	3.174	0	1	KGAF	
COC(=Cc1ccc(O)cc1)C(=O)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@H]1OC(=O)[C@@H]1C=Nc2cc(Br)c(O)cc21	2356601054	HGYNMJBWPQUEQZ-NBTDEQPMSA-N	656.442	3.361	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O[C@@H]4CC[C@]5(C)[C@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)O[C@@H](C)[C@H]2O)OC[C@@H](O)[C@H]1OC(C)=O	2356622816	MXZNPJAAHPKAFU-XXWLRTJDSA-N	967.156	3.126	0	1	KGAF	
CC(C)CCC[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@H](O)[C@@H]1O)Cc1cc[nH]c1	2356812557	BJXNHRHSWSMIIS-IITNDQPZSA-N	721.804	3.145	0	1	KGAF	
COc1ccc(C=CC(=O)O[C@]23O[C@H]4C[C@@]25N(C)CC[C@]5(C[C@H](OC)[C@@H]3OC)c2c4ccc(OC)c2O)cc1O	2356815370	CQIVDNMSPRQYOK-XUFANPGPSA-N	553.608	3.289	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1	3029983	LVSOPKINKUPOGQ-UHFFFAOYSA-N	504.542	3.301	0	3	KGAF	
C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](O)[C@]3(C)C(=O)O)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)[C@](C)(CO)[C@@H]3C[C@H](O)[C@@]1(O)C2	42803236	GXXMOCUQFZJZRW-MEWBIXJBSA-N	522.723	3.342	0	1	KGAF	biogenic,in-vitro
CN(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O	49780350	SPGKEQHOVONCRG-DTXPUJKBSA-N	627.698	3.177	0	1	KGAF	
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)Nc2ccc3c(=O)n(Cc4ccccc4)c(=O)n(Cc4ccccc4)c3c2)cc1	49888975	JWXTXOCMPLBLGT-HKBQPEDESA-N	674.762	3.219	0	1	KGAF	
CO[C@@H](C(=O)N[C@@H]1CC[C@@H](C(=O)OCCCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C	70462996	UEUJGYDAAQXWNZ-DMKYWBPKSA-N	598.822	3.408	0	1	KGAF	
O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2cc(CO)nc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1	71341270	PWKAMDVVLHKJMA-IIBYNOLFSA-N	537.571	3.357	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82199300	XCKRPTPWJCIOSZ-VWNXMTODSA-N	514.619	3.480	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN	82236184	NEHPFTPNQVFAAQ-KAYWLYCHSA-N	537.705	3.129	0	1	KGAF	
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	85492445	OUZGCGZMZBOCBH-ONESQXDDSA-N	805.918	3.431	0	1	KGAF	
CCOc1ccc(C[C@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N(C)C(=O)[C@@H]3CCCCN3C(=O)[C@H]3CCCCN3C(=O)[C@@H]([C@@H](C)CC)NC2=O)cc1	95609929	RHGYTOYYWKFYJE-XZKXTQEQSA-N	784.999	3.480	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O	95613554	OUDFZDKHZGNBTM-ZQPNNPFBSA-N	853.078	3.315	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@H](OC)CN(C)C2=O	95693840	KGYIFIZLZVXLPC-XHNVNVPESA-N	501.599	3.417	0	1	KGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95716493	RGTYKWUUEJZRMQ-MZLICYQSSA-N	503.665	3.482	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95837024	ODDCKWVMRJKSCO-PZPWOCDFSA-N	513.595	3.024	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O	95847491	LWKACWSSJQZAMU-MVYHEMRASA-N	582.654	3.164	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(C)(=O)=O)CC1	95868554	WRKDAOTYWXTTNR-OAQYLSRUSA-N	516.595	3.190	0	1	KGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1	95884693	LGPONOAYVPFFDU-LAJGZZDBSA-N	515.610	3.205	0	1	KGAF	
CCOc1cc(CCNC(=O)[C@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)ccc1OC	104630053	REVACEXHPCFMQP-UKILVPOCSA-N	534.613	3.051	0	1	KGAF	
Cn1cc(-c2cccc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)nc(Nc2cnn(CCO)c2)c1=O	113252677	YMIPAYPLCULDOY-UHFFFAOYSA-N	546.653	3.015	0	1	KGAF	
COc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21	114515417	DRQXQGKIDIFDMR-UHFFFAOYSA-N	509.949	3.230	0	1	KGAF	
NCC1(COc2ccc3ncc(F)c(CCC45CCC(NCc6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1	149257768	DZQFDSBQRPUTFZ-UHFFFAOYSA-N	562.646	3.417	0	1	KGAF	
CC[C@H](O)C[C@@H]1CCC[C@]2(C[C@H]3OC(=O)/C=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O)[C@H](O)[C@](C)(O)CCCCC/C=C/[C@@H]4CC(C)(C)O[C@]4(O)C[C@@H](O2)[C@H]3C)O1	256014916	ZACXIZMUUXGJHL-SSZAXHSWSA-N	770.998	3.302	0	1	KGAF	in-vitro
C=CC1=C(C)[C@H](Cc2[nH]c([C@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O	257697317	YPLJVRLRZHFNIJ-ZRKWFTTGSA-N	630.698	3.124	0	1	KGAF	endogenous,in-man
C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N(C)C[C@H]1OC[C@H](N)CO1)N1CCN([C@@H]2CCCN(c3ccccc3)C2)C1=O	257843679	KUMPYNAQSAMMEH-AHYXVZSBSA-N	574.726	3.205	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@@H](NC(=O)CCc3ccncc3)C(=O)O[C@@]21C	299838356	UTJFSLNXCZEMMB-GOESAQLPSA-N	759.938	3.055	0	1	KGAF	
C[C@@]1(c2c[nH]c3cc(Br)ccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282720	ASSOKNPLIYZPCN-YQEJNGIQSA-N	654.466	3.055	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccn2-c2ncc(C(F)(F)F)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287774	BCJUUSXVVXEMLT-QULIRHMPSA-N	691.011	3.495	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(C(F)(F)F)nn(-c4ccccc4)c2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288294	GLIFWEFSGBYKOC-FTAYWQMZSA-N	691.011	3.495	0	1	KGAF	
C[C@@]1(c2ccccc2-c2ccc(F)c(C(=O)O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290239	IKNVPICARPRZCK-JLJSDRHTSA-N	674.630	3.316	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2ccc(F)c(F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291078	NGJHZLGXGRDOHI-NDEKLWFNSA-N	634.584	3.118	0	1	KGAF	
O=C(Cc1ccccc1)Nc1nnc(N2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1	653714982	OFKOPAIVPULNOK-UHFFFAOYSA-N	520.644	3.079	0	1	KGAF	
Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC4(CN[C@@H](C(=O)O)C4)C3)nc(N)n2)C(F)(F)F)n1	653802190	HUBVBMJVJWLCRM-DNVCBOLYSA-N	537.930	3.142	0	1	KGAF	
CC(=O)N1CCN(C(=O)N2CC[C@](c3ccc([C@@](C)(O)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1	1772608048	BIWBKQPXPARRDH-RPBOFIJWSA-N	571.593	3.255	0	1	KGAF	
C[C@@H]1CN([C@H](C)c2cccc(Nc3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)c2)C[C@@H](C)O1	1772632453	NJSAKNWAULOJDA-LMWSROEVSA-N	516.606	3.398	0	1	KGAF	
CC(=O)O[C@H]1[C@H](O)[C@H]([C@]2(C)CC[C@@H](C(C)(C)O)O2)[C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]12C	1857547425	WLWKLTIIRAWGET-PQJWRCMCSA-N	664.877	3.471	0	1	KGAF	
COc1ccc(C=Cc2ccc3c(c2)C(=O)N2C[C@H](NC(=O)CC(C)(C)CC(=O)O)C[C@@H]2C(=O)N3)cc1	2356300223	MHNUFKZWKIMNFV-AUSIDOKSSA-N	505.571	3.408	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@H](C3(c4ccccc4)CCCCC3)C(CCCO)=C[C@@]21C(=O)O	2356363544	MRUWLUOXSHJVOF-QOYNEQRRSA-N	853.922	3.108	0	1	KGAF	
CC(=O)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C	2356488477	NXDYHYDLOHUSEW-UQOHBBCWSA-N	510.627	3.095	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H]2CSC(=N2)[C@H](CCSC)NC(=O)c2csc1n2	2356780169	NONYKTILKVVZNQ-ACKJQQFISA-N	679.960	3.125	0	1	KGAF	
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	2356827270	HOZIPWOUWZEVQA-FQPMEFDKSA-N	532.682	3.018	0	1	KGAF	
CN(CCCOC(=O)c1occ2ccccc12)[C@@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1	96020588	CDRUOVBLDSWYIX-JOCHJYFZSA-N	558.060	3.419	0	3	KGAF	
COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@H]1c1ccc2c(c1)OCO2	8681909	HTIYWRPEJUWDNO-PDIWNELESA-N	515.515	3.192	0	1	KGAF	
O=C(NCc1ccccc1)Nc1ccc(C(=O)NCCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)o1	13441580	ZPHCNAMZZJBJIP-FQEVSTJZSA-N	508.531	3.491	0	1	KGAF	
CC(C)(C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	14943019	DEBMANAPOANQRD-RWSKJCERSA-N	638.769	3.307	0	1	KGAF	
N=C(N)c1cccc(-n2nc(Cn3ccnn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1	14950706	LQFYPYCYEHAMOM-UHFFFAOYSA-N	502.542	3.387	0	1	KGAF	
COCOCCS(=O)(=O)[C@@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1c1ccccc1	29212856	RTSVASATXQMPJW-KBPCXSCVSA-N	693.929	3.211	0	1	KGAF	
O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccncc3)CS[C@H]12	29568133	NMLRIZGQOPAKBL-YLJYHZDGSA-N	554.433	3.076	0	1	KGAF	
CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12)C(C)C	38143658	CYNVLFGDEQQUPE-HDNPHOJRSA-N	546.580	3.196	0	1	KGAF	
CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1	40380108	YXBPAZPUDWIISH-JOCHJYFZSA-N	521.489	3.336	0	1	KGAF	
CCCCS(=O)(=O)Nc1ccc(C(=O)N[C@@H](CC2(C)CCCC2)C(=O)N[C@@H]2C(=O)CO[C@H]2CC)cc1	40936086	RPTVKXZZMRFLSY-ACIOBRDBSA-N	521.680	3.160	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	42966205	CGOXUXJGSUGKBJ-PGJDATDTSA-N	555.524	3.266	0	1	KGAF	
COC(=O)c1cccc(NC(=O)N[C@@H]2CCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1	45366569	DHHORCKQMGYWTL-GOSISDBHSA-N	522.562	3.433	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC[C@H](N)C3)cc(-c3ccccc3)n2)CC1	49762981	OETMKYZCXRIQDL-AHWVRZQESA-N	608.740	3.110	0	1	KGAF	
C[C@@H]1O[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[C@@H](O)[C@H]1O	66101546	NQOMDNMTNVQXRR-AEVVSYNRSA-N	504.664	3.485	0	1	KGAF	
CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCN)c2ccccc2)C(C)(C)C)CSC1(C)C	72132790	LCERWCBEJGSRGW-LYTRPQFFSA-N	738.996	3.045	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc2ccccc2N)cs1	82071051	DJVJTQZDDLWMDY-FQEVSTJZSA-N	527.672	3.033	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC	82167890	RMHPQQFMDSHVSM-RPWUZVMVSA-N	518.724	3.298	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)[C@H](O)C(C)C	95558969	KYNWHGSYDIIYLJ-SEINPYIVSA-N	507.119	3.293	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95599600	NMFHWISFZINRTB-LLJLJFOGSA-N	567.108	3.411	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1	95702223	KQLIECALNJASHC-JXXFODFXSA-N	517.486	3.256	0	1	KGAF	
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CCOCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95703458	QTNBYNGHMARMRP-IZVMNLJQSA-N	532.703	3.489	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@H](CO)[C@H]2O3)c1	95900506	GERXZWRQFCUSQI-IXMDGTTKSA-N	556.612	3.336	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	96178793	KSMBSRZMXQIWHU-BVOSQWGASA-N	835.060	3.340	0	1	KGAF	
CC(C)(CC(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(Cl)c1Cl	103270259	IRHKQJRBRIKOTP-SIYHKTPKSA-N	502.464	3.237	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	104362016	AWPTWHGTNHIRCN-YWWLGCSWSA-N	543.064	3.347	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCOc1ccccc1)C(=O)c1ccccc1	104487153	IEMYFJIFUOISLK-SXOMAYOGSA-N	515.610	3.140	0	1	KGAF	
CC[C@@H](COC)Nc1nc(N2CCN(CCNC(=O)CCc3ccc(F)cc3)CC2)nc2cc(OC)c(OC)cc12	105127923	YWTVASJXSYUJTK-QHCPKHFHSA-N	568.694	3.494	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1ccc2cc(OS(=O)(=O)O)ccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	169315139	ZKCCHRIGDWWTRL-ZQWQDMLBSA-N	944.033	3.196	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169332753	GDWNAJGFHLZQOE-AMBCSZNXSA-N	812.018	3.091	0	1	KGAF	
COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4cc(C=O)ccc4OC)nn3)cc1)CC2	169340295	RRPREBZMUPYGJI-UHFFFAOYSA-N	564.620	3.432	0	1	KGAF	
COCCn1cc(-c2ccc(-c3c4c(nn3C)CCc3cnc(Nc5ccn(CC(=O)N(C)C)n5)nc3-4)cc2)cn1	205259622	KCFKHBXTNWBJGZ-UHFFFAOYSA-N	552.643	3.181	0	1	KGAF	
C[C@H](Cc1ccc2c(c1)O[C@](C(=O)OC[C@H]1CCOC1)(C(=O)OC[C@@H]1CCOC1)O2)NC[C@H](O)c1cccc(Cl)c1	253632586	AMOLEAUVLPOKDK-XPBBGHENSA-N	590.069	3.221	0	1	KGAF	
CCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)C=C[C@H]3C/C(=C\C(=O)OC)C[C@@H](C[C@](O)(O2)C1(C)C)O3	253861605	COKSHECSBQOSFI-QLGRZEFJSA-N	852.968	3.168	0	1	KGAF	
COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](C)N1CCC([C@H](C)N(C)[C@H](C)C(=O)O)=C[C@H](Cc2ccccc2)C1)C(C)C)C(C)C	261084052	CFBIDGRJQSJSBP-VEWSDWDGSA-N	600.801	3.114	0	1	KGAF	
CCOCCOCCOCCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OCCOCCOCCOCC)[C@H]1c1ccc(O)cc1	299845293	LTZUBFPSGMMAJC-TVLXLKRTSA-N	648.746	3.437	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299882211	PIRDJNDGFHIWFT-ATIZSFMBSA-N	590.721	3.144	0	1	KGAF	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=c4ccn(Cc5ccccc5)cc4)[C@H]3SC2)s1	377578535	CKDGYMKFSDJCBF-WIYYLYMNSA-N	511.654	3.012	0	1	KGAF	
CC(=O)N(c1nc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cs1)c1ccc(F)cc1F	587289863	GPSZWWIEUMRFOE-RHDLFITASA-N	698.653	3.057	0	1	KGAF	
CC(=O)c1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)cc1	587318049	ZWISHTDPWDCYDD-CUOCVEGISA-N	630.602	3.100	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587555408	KWPJYIKMVRLDIF-HMQHKUBASA-N	908.930	3.327	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC	587581808	MZCCLJMIVRTHLS-HRFSGMKKSA-N	515.478	3.114	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2cnc(Cc3ccc(F)cc3)nc2)cc1	587947068	RJVMXBDGKGUXTD-KUVIEQIDSA-N	773.675	3.415	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]2[C@@H]1C	685935830	CLZXUPFAWZANJB-DNPYFJGFSA-N	648.834	3.413	0	1	KGAF	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1	1857598305	PVIXZQNUPPXVLU-SFHVURJKSA-N	647.932	3.084	0	1	KGAF	
COC(=O)[C@@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1	1857651329	DYHMSTIZICYBMU-QHCPKHFHSA-N	501.495	3.062	0	1	KGAF	
COC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1	1911585226	UFYKBWPLFPOPMA-NRFANRHFSA-N	536.629	3.244	0	1	KGAF	
COCC(=O)[C@]1(O)CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O[C@@H]5C[C@H](O)[C@@H](O[C@@H]6C[C@H](OC)[C@@H](O[C@@H]7C[C@H](OC)[C@@H](O)[C@@H](C)O7)[C@H](C)O6)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C	2356465609	ATFJJJGUMPKSLU-NQFBJVDCSA-N	796.992	3.323	0	1	KGAF	
CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C	2356671460	AFXRHCWVBQOWMP-OBTXXLLZSA-N	638.883	3.296	0	1	KGAF	
O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@H](O)[C@@](CO)(Cc1ccc2ccccc2c1)O3	2356751642	ZZGGGLAJBUYNET-DLTIGGJNSA-N	542.540	3.414	0	1	KGAF	
COC(=O)[C@H](OC(C)=O)[C@@H]1[C@H](C)C(=O)[C@](O)(CC2=CCC[C@@]3(C)C2=CC(=O)O[C@@H]3c2ccoc2)C(=O)C1(C)C	2356803541	XFIPFZSYNNCRPH-HUVNXYMBSA-N	542.581	3.187	0	1	KGAF	
CC=C(CCNC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@@H](CO)CC1=CN[C](N)C=C1	2356870009	KWXWUZIPHUNKDJ-SVACFKQLSA-N	646.717	3.015	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(C(F)(F)F)cc2)no1	3981533	KVCLASFFEYSLKL-DJJJIMSYSA-N	556.434	3.075	0	1	KGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	4045431	LXDHHPDQDDYPSA-OUOWLKGYSA-N	529.435	3.353	0	1	KGAF	
CN(CCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1)c1ccccc1	4201973	HOZNOENXIMARJS-BDYUSTAISA-N	501.631	3.352	0	1	KGAF	
COc1c(Cl)ccc2c(=O)c3c(O)c4c5c(c3oc12)OCO[C@@H]5C[C@H]1C(=O)c2cc(C)[nH]c(=O)c2C(=O)[C@]41O	14163539	HSVRTPZWHMWONP-PYWNXLCCSA-N	551.891	3.005	0	1	KGAF	biogenic
CC(C)c1c(C(=O)NCc2cccc(F)c2F)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O	14967859	FDLHNOWKQMFSQT-MOPGFXCFSA-N	535.519	3.308	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cccc(F)c4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	27308335	NKIPHUZWZLAJBI-UHFFFAOYSA-N	575.645	3.075	0	1	KGAF	
COC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(Cl)ccc(OCCN2CCOCC2)c1Cl	27311420	ZZLXKKFYVCDITC-RZFJZAQRSA-N	723.651	3.433	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@H]3OCC[C@H]23)OC2CCCC2)cc1	28459598	HROGQBIYFLWWNM-CRWBFSFISA-N	590.695	3.020	0	1	KGAF	
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	31261455	NAIODHJWOHMDJX-KPHHGTRWSA-N	507.627	3.061	0	1	KGAF	
CSc1sc(C(=O)N2CCC3(CCN(C(=O)CNC(=O)c4ccco4)CC3)C2)c2c1C(=O)CCC2	33617487	KGOKWIOVSXTQEJ-UHFFFAOYSA-N	515.657	3.467	0	1	KGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](CN1CC2)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1	40747327	BENLNNHVUOCUNH-AOUJKTHWSA-N	510.587	3.275	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(CCCCCn3cc(CNC(C)=O)nn3)c3ccccc3[C@@]23CCC(=O)N(Cc2ccccc2)C3=N1	72131727	BOIYYCSBMVUKSK-ZJJOJAIXSA-N	653.740	3.046	0	1	KGAF	
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@]3(C2)C(=O)N(CC)C(=O)N3C)CC1	84655114	RZKJMGGOHVLWLY-MHZLTWQESA-N	540.690	3.396	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1	95568322	ZXOCSHLRVHMIRD-UMEGOILYSA-N	513.660	3.119	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O	95699469	AETIMQSMVRGFDE-RNHFSVANSA-N	530.691	3.491	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95736712	RTHYFSWASVTFQP-HTWFIQDWSA-N	709.863	3.476	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95754547	MWCVFAIKIBHHKS-URAKLDTCSA-N	643.719	3.134	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95775700	LPILWMFVJVLZEW-OUDXUNEISA-N	637.802	3.027	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95833449	TURDGVSNTPNANO-LJKQEARRSA-N	575.622	3.447	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95834023	RWCHNWIJGTXRBV-JXALWOEJSA-N	607.776	3.398	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)O2	95834429	FKZLNMHMENBKSO-BVFVYWQFSA-N	540.661	3.196	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)C2=O	95834893	PIEYFDPEULDOHU-VWKPWSFCSA-N	530.626	3.205	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F	95899712	VXTHGKJYEDSEDF-KUVOVLKESA-N	544.576	3.467	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1	95901882	VIZOEWJOWGMLTK-NTYBTQPHSA-N	508.619	3.317	0	1	KGAF	
COc1ccccc1CNS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2	101149960	BRQHEMKQAIKYSL-UHFFFAOYSA-N	626.717	3.164	0	1	KGAF	
CN(C)CCCN(Cc1ccccc1)c1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1	103301310	FVCPUAXEBBCTHS-UHFFFAOYSA-N	522.671	3.426	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104375792	IJCPOUIYDYORBQ-NSOVKSMOSA-N	550.700	3.494	0	1	KGAF	
COc1ccccc1CNc1nc(N2CCN(CCNC(=O)c3ccncc3)CC2)nc2cc(OC)c(OC)cc12	105127626	JIOXSOODLGDEJG-UHFFFAOYSA-N	557.655	3.215	0	1	KGAF	
O=C(NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)[C@@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)NN1CCOCC1	150555494	XPHGAFFNQRJBJN-PYWNLXINSA-N	887.535	3.238	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O	169295766	CFKXLZMHZOCZAV-YZDGPWEWSA-N	558.716	3.485	0	1	KGAF	
Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N(CCN2CCCCC2)[C@@H]4C(=O)NC2CCCCC2)c1	169298765	HAGZTRCOFZNZBW-OVHWAJSJSA-N	534.701	3.327	0	1	KGAF	
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@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169367400	YCCPTADGYCNDKK-LAXKJLFCSA-N	853.874	3.318	0	1	KGAF	
O=c1[nH]c(O)cn1-c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1	169729147	ZJMCDSAINRRPBX-SANMLTNESA-N	513.635	3.292	0	1	KGAF	
O=c1ccn(-c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@@H]7[C@H](O)CO[C@H]67)[nH]c5cc4Cl)cc3)cc2)[nH]1	220870594	AOYHCDAEXFVIIZ-OVSMBABESA-N	531.956	3.330	0	1	KGAF	
CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1	223607043	KZUVKSRLOQJMKQ-UHFFFAOYSA-N	529.804	3.074	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C[C@]2(C)O[C@@]3(COC(=O)C3)C[C@@H](OC(C)=O)[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@]12COC(C)=O	238768906	UEQXAJICBIIUPM-DVRHJNEKSA-N	548.629	3.189	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)N(C(C)C)CCCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1	253685264	WLGAGDNYCUDNNT-SIYFNIBLSA-N	695.883	3.320	0	1	KGAF	
CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2[C@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]231	253795112	ZEVSOYHDHCQCIL-PHAHJEKFSA-N	548.640	3.352	0	1	KGAF	
CC1(C)CC[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)[C@H](O)[C@]43C)[C@@H]2C1	255262367	RHIFOHHHOHKTQC-IMFMRMSRSA-N	506.724	3.026	0	1	KGAF	
CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H](O[C@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]4O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]3O)[C@H](O[C@@H](C)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@H]2O1	255275991	WIJZFFUKBVXMAU-BOEKLHQJSA-N	993.191	3.214	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@]2(O)[C@H](OC(=O)C(C)C)[C@@]34O[C@@]2(O)[C@]1(C)[C@@H]3CC[C@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]41	257387680	BMOKIURQDMYBJC-SZAJNDOKSA-N	632.703	3.227	0	1	KGAF	
C[C@@]1(c2ccc(-c3ccc(C(=O)O)cc3F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291625	RYYZASRCBDVRDC-JLJSDRHTSA-N	674.630	3.316	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(F)cc21	587292028	CGZZNCGIDDASCI-IUTKVMRXSA-N	681.666	3.076	0	1	KGAF	
CCC[C@@H](N1CCCC1)[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587301239	GJOFXVQAERGTAV-OJWQJIDOSA-N	647.721	3.056	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCOc4c2ccc2ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312784	CKZQCZVVIGTQGT-LIZXJDQFSA-N	628.630	3.117	0	1	KGAF	
Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3c(F)cc(F)cc3F)C2)nnc1-c1ccn(C)c(=O)c1	653725077	ZRQADOCXGLFZJC-OXQOHEQNSA-N	504.582	3.291	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1cn(-c2ccccc2)nc1-c1cn(C)nc1C	961789679	UGVSKTRAWOACRS-PHDGFQFKSA-N	617.710	3.362	0	1	KGAF	
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1C(=O)c1ccccc1	963441165	ATFKWVQVRIXLRS-BDYUSTAISA-N	545.617	3.430	0	1	KGAF	
Cn1ccnc1CNCc1cc(CNCc2nccn2C)cc(-c2cc(CNCc3nccn3C)cc(CNCc3nccn3C)c2)c1	1857566572	NHXOWOWRDLQDGH-UHFFFAOYSA-N	646.848	3.447	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)o1)C(=O)NCCCO	1857631569	RTYBJAJUHLHGKX-QHCPKHFHSA-N	524.643	3.476	0	1	KGAF	
COc1cc(C(=O)O[C@@H]2C[C@H]3[C@@](O)(CC=C4C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)CC[C@@]43C)[C@@]3(O)CC[C@@](O)(C(C)=O)[C@@]23C)ccc1O	1857642661	MVANOKSDOVNWML-ACHLHAOTSA-N	949.097	3.361	0	1	KGAF	
C/C=C/C(=O)N[C@@H](C=C(C)C)[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]4C[C@@]43C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C	1857653355	NEWOEGQHOPFMTL-SJHNTIOKSA-N	777.864	3.231	0	1	KGAF	
N=c1[nH]cc([C@@H]2c3[nH]c(=N)[nH]c3C[C@@H](CNC(=O)c3[nH]cc(Br)c3Br)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1	2356339086	GJJKGKKNMPQKHM-PSQXESDUSA-N	778.102	3.445	0	1	KGAF	
CC(=CCCC(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	2356586930	SLPPUMWTJMNBCW-UUBCAAINSA-N	638.883	3.296	0	1	KGAF	
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	2356765967	BMPZHQLYPWFDCR-QDPGVEIFSA-N	778.856	3.348	0	1	KGAF	
C[C@]1(CO)C[C@@H]2CCC[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)[C@H](C[C@@H]5CNC(=O)C5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]2(C)[C@@]13C	2356769096	YXMSNPRVOWLFSW-YMQBQHBESA-N	774.005	3.001	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(CO[C@H]2CCC[C@H](NCCC(C)C)C2)C(C(=O)O)=C3C1	2356776919	KMXAKYGZXXZAIZ-XSXJJJNLSA-N	615.860	3.070	0	1	KGAF	
C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1	61923262	ZNDVDSLFWZYCNH-FQEVSTJZSA-N	505.600	3.149	0	3	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccccc1)C(=O)N2	752090	LPVWEMFQRSVWOS-GGXMVOPNSA-N	578.710	3.107	0	1	KGAF	
CCOc1cc2[nH]c(=O)n(CCCCC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)c2cc1OCC	8608399	MSNZPLPHNPUBAW-UHFFFAOYSA-N	524.618	3.015	0	1	KGAF	
CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(C)(=O)=O)n(CC(N)=O)n1	14208944	YKZDEDYDPGYMCN-UHFFFAOYSA-N	527.002	3.048	0	1	KGAF	
C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1	26938519	UTASDMPFUXFHMJ-IKHXEZNUSA-N	683.806	3.367	0	1	KGAF	
CCN(CC)C[C@H]1CCCC(=O)OC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1	27203261	MBXIQNNQZWUDGS-MCLUNMOSSA-N	702.890	3.404	0	1	KGAF	
C[C@H]1C(CN(c2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12	27741149	HXZSXHMWVCCDAS-SMGXNKOPSA-N	506.580	3.231	0	1	KGAF	
CC1=N[C@@H](NC(=O)CC(C)(C)N)C(=O)N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2ccccc21	28261404	HZQYXKGJVLWXMY-MHZLTWQESA-N	522.613	3.459	0	1	KGAF	
COCCN(CCNC(=O)c1nc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cn1C)CCOC	28458736	CKKBSSIIAACFGG-UHFFFAOYSA-N	695.781	3.388	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3cccc(C)n3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1	28710170	BNEDPHPIEQKOBX-IARZGTGTSA-N	667.785	3.071	0	1	KGAF	
Cc1cc(COc2ccc(C(=O)NC[C@@]3(C4CCNCC4)C(=O)NC(=O)N=C3O)cc2)c2ccccc2n1	28892583	NOXUFSHDRYQLKO-UHFFFAOYSA-N	515.570	3.044	0	1	KGAF	
COCCOCC(=O)OC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C	36221651	ZMWRJNLVIJIQHW-WJYAXBTDSA-N	520.575	3.033	0	1	KGAF	
COc1ccc(CCCC(=O)N[C@H]2CCN(c3nc(NC[C@@H](C)O)c4cc(OC)c(OC)cc4n3)C2)cc1	82119206	QMJWGUIKVIADOX-QUCCMNQESA-N	523.634	3.166	0	1	KGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3cccc(Br)c3)cs2)CC1	82194372	DUENZVRGVQCRCO-HKUYNNGSSA-N	523.453	3.249	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82236848	PFJWMCGAFRNBTQ-DHIUTWEWSA-N	537.126	3.253	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)Nc1ccco1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	95606595	GUVNNGAKCFLNBQ-YRCZKMHPSA-N	754.292	3.126	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95824060	DHJSQFVITGVFNQ-DVHCVUMVSA-N	601.125	3.457	0	1	KGAF	
O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2	95901845	ZUSAVEKAEPAMKG-BKVCSMAQSA-N	513.594	3.232	0	1	KGAF	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	95911193	WAQCRPPEESZBBB-UQEOTAJBSA-N	550.733	3.340	0	1	KGAF	biogenic,in-vitro
CC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1CCCCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1	96921585	SCBMIPRLUMUAGV-ZSLXANFHSA-N	516.682	3.484	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1N(C(=O)[C@@H](NC(=O)C2CCCCC2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939028	CAJVQVFEGDLVKC-KZQOYIJHSA-N	592.781	3.226	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	104572718	RDFGCLBWNCAXJB-WXIAYYLYSA-N	568.715	3.091	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1	169713324	UQRLTDGJFDZWII-LCKZYJKESA-N	797.991	3.221	0	1	KGAF	
O=C(NCCN1CCOCC1)c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1	203004432	HBCCEDVYLYAEME-UHFFFAOYSA-N	529.605	3.150	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@H](C)[C@@H](OC(=O)/C(C)=C/C)c1cc(OC)c2c(c1)OCO2	238784080	ZRIPUCKVADXGIX-YWWZEZLXSA-N	622.664	3.238	0	1	KGAF	
C=C1C[C@H](OC(C)=O)C(=O)C(C)(C)C=C[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@]2(O)[C@H]1OC(C)=O	253837596	BRDRQNZVFVARSQ-HFWXPARTSA-N	612.672	3.465	0	1	KGAF	
CNc1ccccc1C(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@@]2(O)[C@@]2(O)CC[C@@](O)([C@H](C)OC(C)=O)[C@@]12C	255249267	NVUQAODVMHKMFO-LRDSDCFQSA-N	559.700	3.180	0	1	KGAF	
CC(=O)O[C@@H]1[C@@]2(C)[C@@H]3C[C@@](C)(OC(C)=O)CC(=O)[C@]3(OC(C)=O)C[C@@]2(C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]21O	255257518	OZQWSFKQTTZXSZ-KQIJLKBVSA-N	656.725	3.495	0	1	KGAF	
CC(=O)O[C@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1OC(C)=O	255286036	YWTUZIXCNQDLDQ-YWYGGKOMSA-N	967.156	3.126	0	1	KGAF	
CC(=O)O[C@H](C[C@H]1C=C(C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	257527688	QYJNHCJKVKCJTN-PBJJWWODSA-N	706.870	3.203	0	1	KGAF	endogenous,in-man
CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	299877852	HYZIOABJRWKMOJ-YSZBQJHXSA-N	535.110	3.029	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(Br)cccc2OC(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289166	NFEAREVSEXJJJG-KDWGYMCNSA-N	685.398	3.298	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(F)cc21	587292031	CGZZNCGIDDASCI-YULGHUALSA-N	681.666	3.076	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(F)cc2)(c2coc4ccc(O)cc24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292915	DVZVWQHFVQWDTF-VBCOLLMZSA-N	672.614	3.431	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](C(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293495	IMKXBUWGVMQDAN-SEECOPSQSA-N	648.611	3.375	0	1	KGAF	
COCc1cc(C)nc2oc([C@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(N)c12	587296688	BYIJIGMJAYWUPH-XQPGHWCHSA-N	712.708	3.018	0	1	KGAF	
CC(C)(C)OC(=O)n1ccc2c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cccc21	587300022	VGTGBPBEWKLRAI-NSBDNBHFSA-N	661.660	3.375	0	1	KGAF	
CC(=O)O[C@@H]1/C=C/[C@@](C)(O)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[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	587309286	QMUZMOJLBKAQNQ-DURGJYKRSA-N	924.009	3.140	0	1	KGAF	
CCCC[C@@]1([C@@H]2CCOC(C)(C)C2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317459	VLXTWBCHDDTOCZ-ZIMPPSPDSA-N	614.688	3.030	0	1	KGAF	
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(c1ccc(O)cc1)=CO2	587358809	QLNLUZPRKSRGEQ-CLVHPFQFSA-N	674.630	3.112	0	1	KGAF	
CN(c1ccc(C2CCNCC2)nc1)c1ncc(C(F)(F)F)c(CCc2ccccc2[C@@H](N)C(N)=O)n1	1772639007	VAWJJKQTZGOBGS-HSZRJFAPSA-N	513.568	3.396	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CCCC5)CC4)nc3n2)cc1Cl	1857612159	PUQMBNGJPAXDNC-UHFFFAOYSA-N	506.028	3.461	0	1	KGAF	
CC(C)=CCc1cc([C@@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O	2356405708	BPXZDMDUBWPVLG-IZDLSGPUSA-N	570.635	3.350	0	1	KGAF	
C[C@@H]1CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@H](C(=O)O)C=CC=CC=CC=CC=CC=CC(=O)OC1	2356672605	QVKYKUBVHVQMPF-FLLCQAMJSA-N	562.700	3.143	0	1	KGAF	
C[C@H](C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CCOS(=O)(=O)O	2356833858	KKOSQHIIKZYZAN-RHMBOJRZSA-N	530.724	3.101	0	1	KGAF	
COc1cc(CC[C@H](C[C@H](C[C@@H]2CCCC[C@@H]2O)OC(C)=O)OC(C)=O)c(C2=C[C](N)NC=C2)cc1O	2356872408	UVUWPNTVJFFUPH-AANQFLQQSA-N	515.627	3.477	0	1	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)O)C(C)C)ccc1OC	14967586	KESNNQSEPBXION-SWUCNREESA-N	510.672	3.011	0	1	KGAF	
CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)CNC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1	28468465	JWHACHFNEQIFPH-FQEVSTJZSA-N	507.462	3.444	0	1	KGAF	
COc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1	44416786	YJBDNLXXSLEIDJ-CQSZACIVSA-N	527.590	3.202	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4ccc(OC(C)C)cc4)CC3)nc(NC[C@H](C)O)c2cc1OC	82118397	FYCKEAMYBGQNHX-SFHVURJKSA-N	509.607	3.189	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95545515	QCUQUJQYIJOFEM-HVRNLMOBSA-N	812.925	3.253	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95735717	ZKVMCHGVVVSISB-KYTVRQNUSA-N	539.654	3.298	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95845903	ROXPMFGZZQEKHB-STSQHVNTSA-N	567.108	3.411	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O	95849034	WJHODSHFSGDTTO-FUMQJTLXSA-N	526.609	3.487	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95859969	BMHNYADWPKGQNT-ISCCLHIJSA-N	568.696	3.243	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccco2)C[C@](C)(O)[C@@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(C)=O	101329031	FHEIQFBGQDHGKU-UYBZVSCMSA-N	574.579	3.216	0	1	KGAF	
CCOC(=O)c1cccc(O[P@@](=O)(N[C@@H](C)C(=O)OC)OC[C@H]2C=C[C@@H](n3cnc4c(N)ncnc43)C2)c1	101414781	HDSZJDNEPZBGNK-QITRLECBSA-N	544.505	3.057	0	1	KGAF	
C/C=C1\CN2[C@H]3C[C@@H]1[C@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C(=O)c4ccc(OC)c(OC)c4)[C@H]32)[C@@H]1OC(C)=O	103034784	OHBRMEZFQBFOIN-SOCBIIHESA-N	558.631	3.498	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104365174	MENNGRXOOGJAPK-RPBOFIJWSA-N	543.064	3.058	0	1	KGAF	
COCCCN(C(=O)CCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104450630	RSHSPFZTKPGRJU-HKBQPEDESA-N	620.791	3.451	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)CCOc3ccc(F)cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105121383	XOLLORWBUKLOGJ-OAQYLSRUSA-N	554.623	3.254	0	1	KGAF	
O=C1CCCN1CCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2	105239488	GXJSLZMAEYRCIB-HXUWFJFHSA-N	529.519	3.158	0	1	KGAF	
O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H](CCS(=O)(=O)c1ccccc1)NC(=O)N1CCOCC1	150592961	HEQKSWIZMNJEOX-HKQLHXRWSA-N	639.796	3.366	0	1	KGAF	
COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C[C@H](OC(=O)Cc4cccc(O)c4)C[C@@H]2N3C)cc(OC)c1OC	169293395	IYHVGWKIDIDOTL-ZFHMAIEQSA-N	511.571	3.364	0	1	KGAF	
CC[C@](O)(CC(=O)O)c1cc2n(c(=O)c1CO)Cc1c-2nc2ccc(N)cc2c1[Si](C)(C)C(C)(C)C	195238729	OVIWWJGBYJOGIL-MHZLTWQESA-N	509.679	3.288	0	1	KGAF	
CC(C)Oc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c3c(c12)C[C@@H](C(=O)NCCCS(C)(=O)=O)CC3	205722774	ZILDVAWAGXUWBJ-HNNXBMFYSA-N	525.635	3.021	0	1	KGAF	
NS(=O)(=O)NCc1nnc([C@@H](c2nc3ccc(-c4ccc(C(=O)N5CCOCC5)c(Cl)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1	222336841	SMWIKHQGVFQHQV-SANMLTNESA-N	703.224	3.470	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)CC[C@](C)(O)[C@]23OC(C)(C)[C@H]1[C@H]3OC(C)=O	238750066	KBMODHLOPCEGLS-JOKAXIOGSA-N	632.703	3.305	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCCCn5ccnc5)CC4)CCC3)CC2)cc1	253633777	IPOXMAWFPOIAPU-RNPORBBMSA-N	708.865	3.395	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)CC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205111	XPPHLKDPPKGVJV-VPXUUIBXSA-N	623.732	3.378	0	1	KGAF	
C[C@]1(c2cc(Br)cc(Br)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284189	XBDGKJLECHKCAL-MJCVKICDSA-N	694.325	3.336	0	1	KGAF	
CC[C@]1(c2ccc(F)c(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292226	VFKKQUQTYVKQGU-VYXARDAWSA-N	636.547	3.359	0	1	KGAF	
Cc1c(C=O)c2ccccn2c1[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305683	NYCADIOHGUCMJN-GIBSYWDMSA-N	679.678	3.213	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@@]2(CC13CCCCC3)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587307136	TWQRLBSYZVRYFP-XGUHTAOZSA-N	683.751	3.369	0	1	KGAF	
COc1ccc(OC)c(Nc2nc(C)c([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)c1	587316830	HSXOLYYUDXUGJK-GMIYKWRLSA-N	708.742	3.337	0	1	KGAF	
Cc1ccccc1Nc1nc(Cl)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587319400	VVFFBBIONAYETA-RJUFPEMXSA-N	669.108	3.799	0	1	KGAF	
COc1ccc([C@@]2(CCCC(=O)O)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c(C)c1	961947223	CGXZPLRKEKCWOM-DWDWHFOYSA-N	587.673	3.194	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2ccc(I)o2)N1	963683579	BNBVGTPCNPOJCV-WFXMLNOXSA-N	532.334	3.006	0	1	KGAF	
NC(=O)c1cc([C@@]2(Cc3ccc(Cl)cc3)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c[nH]1	963686879	LYQGGKLGAVQZFZ-ZXRRJQOQSA-N	573.049	3.367	0	1	KGAF	
COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)C3CCN(C)CC3)c2=O)c1F	1857749053	XIDPLLZWBXZAIQ-JOCHJYFZSA-N	516.564	3.129	0	1	KGAF	
CC(C)[C@@H](CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O	2356313328	WKYNRZGNFRKSLN-SDSFJALMSA-N	532.740	3.323	0	1	KGAF	
CCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)[C@H](OC(C)=O)[C@]2(O)C[C@](C)(OC(C)=O)[C@H]3OC(=O)CC[C@@]1(O)[C@@H](OC(=O)c1ccccc1)[C@H]32	2356320927	ZHFSHSINQXHDKT-LXKFUDRZSA-N	788.840	3.071	0	1	KGAF	
CCCCC[C@@H]1C[C@]2(O)[C@H](O)[C@H](O)[C@H](Oc3cc(C(=O)O)cc4cc(C)c(C(C)=O)c(O)c34)O[C@@H]2[C@]2(O)CCC[C@H]12	2356355084	DARRKIXYSHSMBZ-AKFWDSNCSA-N	572.651	3.443	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@H]2CCO)cc(OC)c1O)[C@H](CC(=O)O)Cc1cc[nH]c(=N)c1	2356402902	USASJUBRPZWOCV-BQSCXJFPSA-N	683.799	3.435	0	1	KGAF	
CC(=O)O[C@@H]1CO[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]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H]4C2(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	2356535231	QQPGLTDVCLNSQZ-GKVKAKPQSA-N	881.066	3.076	0	1	KGAF	
CC(C)CCC(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@@H]1CCC(C)C	2356597875	WYUGOGXYPNANHL-WYKNMPDOSA-N	548.633	3.336	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](OC=O)C[C@@]43O)C2)O[C@@H](C)[C@H]1O	2356639821	FYENBLJQTNVLLU-IVEKSNJFSA-N	562.700	3.291	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@H]3CC[C@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@@]54O)C3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	2356694964	OQQLWHSEFACXNN-IYIVAUDSSA-N	712.833	3.407	0	1	KGAF	
C[C@H](N)[C@@H](O)CCCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](N)CO	2356798366	PFHITTNNHIJZJM-GWEYSIQPSA-N	662.950	3.351	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1ccccc1F	95728207	FYCVHIYWFJMDFQ-AVYPCKFXSA-N	529.428	3.129	0	3	KGAF	
O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)C1CCCCC1	198921439	YWKUQAVZKRSFGA-UPVQGACJSA-N	519.614	3.499	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2	756090	PMWPVTBUDLRUSH-SVBPBHIXSA-N	520.674	3.254	0	1	KGAF	
CC(C)C[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1	27408250	LKEAIRWHRIHIEF-ROJLCIKYSA-N	626.798	3.485	0	1	KGAF	
COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	27868866	CZYWISSWYXNFKP-CLJLJLNGSA-N	533.072	3.439	0	1	KGAF	
CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)O	28385925	MAKUSAJTXWUWHK-NNSISHGFSA-N	571.543	3.437	0	1	KGAF	
CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](N)CF)cc(N(C)C[C@@H]2C[C@@H]2C)n1	28708832	SPKBGXFBJNXHQG-CQOCVSQPSA-N	555.667	3.264	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1	29129610	CLBLFWQOCBECKU-WQOITCGXSA-N	695.927	3.326	0	1	KGAF	
CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)OC)C(C)C)C(C)C	58546794	GIAFMJHKTOLTOT-FXJZLKMESA-N	753.938	3.155	0	1	KGAF	
CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1Cl)CC3	82196399	LRZQQZMBHIKNGZ-QGZVFWFLSA-N	526.037	3.385	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82199274	NAAIMVBWRJERMB-FYYLOGMGSA-N	500.592	3.437	0	1	KGAF	
Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cc(C)on4)cc3)[nH]n2)cc(N2CCN(C)CC2)n1	84652062	YNZOLBKDNBDZEC-UHFFFAOYSA-N	517.594	3.393	0	1	KGAF	
CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]21	95892342	FVXBGMBMLZPPSG-LDQXTDLNSA-N	559.538	3.076	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	103224560	BBQCBOWPSQUSMP-LVEBQJTPSA-N	617.032	3.455	0	1	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1OC	104214011	UKGABCHNVRTEHH-AHKZPQOWSA-N	588.547	3.378	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccncc4)CC3)nc(NCc3cccs3)c2cc1OC	105127598	MREZLYAAYHMHGG-UHFFFAOYSA-N	533.658	3.268	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	150588142	KHCCETMBDFLNLJ-KJZXJLKKSA-N	643.800	3.313	0	1	KGAF	
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	169297685	LZWQMJKDWBMYDJ-XOAGVMATSA-N	809.003	3.063	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H]2[C@H](C)[C@@H](OCN2C(C)C)[C@]1(C)O	169370992	YGJLSGLLHWSGJA-AMAIJSQDSA-N	789.061	3.291	0	1	KGAF	
COCCOCC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1	202440760	BJUOJGLLIITJBP-UHFFFAOYSA-N	516.336	3.189	0	1	KGAF	
OC[C@H]1O[C@@H](c2cc(Cc3ccc(-c4ccc(F)cc4)s3)c(Cl)c3c2OCCO3)[C@H](O)[C@@H](O)[C@@H]1O	214211222	BAJNKGQJCSCADA-PHNZBSFLSA-N	522.978	3.085	0	1	KGAF	
CCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@@H](OC(C)=O)[C@@](O)(O3)C(C)(C)/C=C/[C@H]3C/C(=C\C(=O)OC)C[C@@H](C[C@](O)(O2)C1(C)C)O3	255202854	COKSHECSBQOSFI-VTUVPPIFSA-N	852.968	3.168	0	1	KGAF	
C/C(=C/CC[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]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C)CO	255260406	QAXBECHONHXMHS-MADQHQIPSA-N	638.883	3.297	0	1	KGAF	
N=C(N)NCCC[C@@H]1N=C(O)[C@H](CCN)N=C(O)[C@H](Cc2ccc(O)cc2)N=C(O)CN=C(O)[C@H](Cc2ccc3ccccc3c2)N=C1O	328577292	HARPNEHNTFUJLG-LJWNLINESA-N	673.775	3.213	0	1	KGAF	in-vitro
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	586945190	BBMDKPALXJDTEU-UHFFFAOYSA-N	547.576	3.103	0	1	KGAF	
CCCCCOc1cc2nc([C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)[nH]c2cc1Br	587226947	VXOHCMHFUIPQJU-FIKGOQFSSA-N	609.566	3.387	0	1	KGAF	
C[C@]1(c2ccc(SC(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287999	CUWBVRMTSIMNJZ-MJCVKICDSA-N	636.597	3.423	0	1	KGAF	
COC(=O)c1ccc(OCCCOc2cccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587306308	DYDJVAUYNXPCDS-KUOIFYGKSA-N	730.719	3.272	0	1	KGAF	
COc1ccc(C=O)cc1COc1ccccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307546	OBECBBUPLHEGJJ-FBYUKEOBSA-N	686.666	3.037	0	1	KGAF	
CCC[C@H](OC)c1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587310589	UXFPZOQCIDNQAU-FURYOIQWSA-N	622.667	3.299	0	1	KGAF	
CC(C)(Sc1ccc(Cl)cc1)[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312771	CSBBXNQNKDBLTR-SCFOVMRDSA-N	631.099	3.489	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccc(C5OCCO5)cc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587314929	KUNVPIIVEOMBMV-FBRXPQOASA-N	670.667	3.350	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12c1ccccc1C(=O)[C@H]2C(=O)CC(C)C	961791292	WBQLTHLLWSOEDV-QGHWIGIDSA-N	581.669	3.050	0	1	KGAF	
COC(=O)[C@]1(CC(=O)c2ccc(N3CCOCC3)cc2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N	963160130	XBXZPWYGRFKURU-YTTGMZPUSA-N	573.646	3.462	0	1	KGAF	
CC[C@H](C)[C@@H]1NC[C@H](C)Oc2ccccc2C=CCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)[C@]2(CCOC2)NC1=O	1857627813	QRRCWLGGGQZIQF-ZCRORAQFSA-N	597.156	3.257	0	1	KGAF	
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)NC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)[C@H]1NC(C)=O	1857634277	IWRLNFMIOGZTAD-HSGCKDISSA-N	538.645	3.454	0	1	KGAF	
CC1=C2CC[C@@](C)(OC(=O)CCCc3cn(CCOCCOCCOCCNC(=O)CCCC[C@H]4SC[C@H]5NC(=O)N[C@H]54)nn3)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1	1857647411	RVPCDKITAMCKBL-IKUMLJNTSA-N	789.009	3.493	0	1	KGAF	
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCOCC1)[C@H](CC(C)C)C(=O)N2C	1857762061	SDTDGTQRZUJKKU-XMMPIXPASA-N	565.719	3.429	0	1	KGAF	
COc1cc(O[C@@H]2O[C@H]([C@@H](O)CCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(=O)C3CCCC3)c(C)cc2c1	2356354805	QHFYYXMAEDXIRS-QZIJFKPOSA-N	566.647	3.415	0	1	KGAF	
N[C@@H]1CCC[C@]1(c1ccccc1)[C@@H]1C=C[C@]2(C(=O)O)[C@@H]1c1cc(O)c(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc1N2C(=O)C=Cc1ccc(O)c([C@H]2CC[C@@H](CNc3ccc[nH]3)c3nc[nH]c32)c1	2356354997	QVFILKXBCNGGQQ-FYVRWYIKSA-N	931.012	3.371	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(CO)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]13O)[C@H](C)C[C@@H]1[C@@H]2[C@@]1(C)COC(=O)c1ccccc1	2356378682	SRDIRBTYIYWSJE-CMNUSKSCSA-N	550.648	3.169	0	1	KGAF	
COc1cc(O)c(C(=O)O[C@H](C)CC(=O)O)c(C[C@H](C)OC(=O)C[C@H](C)OC(=O)c2c(O)cc(O)cc2C[C@@H](C)OC(=O)C[C@@H](C)O)c1	2356456423	CMDJCHRKKBHENM-OBKDMQGPSA-N	678.684	3.187	0	1	KGAF	
OC[C@H]1O[C@H](Oc2ccc([C@@H]3Oc4cc(C=Cc5ccc(O)cc5)cc(O)c4[C@H]3c3cc(O)cc(O)c3)cc2)[C@@H](O)[C@H](O)[C@H]1O	2356614353	QSENDESKKUIXHU-SOMMQWTOSA-N	616.619	3.124	0	1	KGAF	
COc1c(O)cc([C@@H]2Oc3c(c(O)cc(O)c3[C@@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(OC)c4O)[C@H]3O)C[C@@H]2O)cc1O	2356631644	JTFLFPUPKUYFBU-LYTATDMYSA-N	638.578	3.012	0	1	KGAF	
CC1=C[C@@H]2C(=O)O[C@H]3C[C@@H](CC=C(CO)[C@H](O)[C@H](C)C=CC=C4CO[C@H]([C@@H]1O)[C@@]42O)O[C@]1(CC[C@H](C)[C@@H](C(C)C)O1)C3	2356649286	HMIDLINCQLCBPY-QAJVYGDMSA-N	588.738	3.114	0	1	KGAF	
C[C@@H]1C[C@H](O)[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)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	2356744910	OZXWCKDLDCHGLN-FTEIAZKQSA-N	634.851	3.319	0	1	KGAF	
N[C@@H]1CC[C@@H]2C[C@H]3CC[C@H]([C@@H]4c5cc(O)c(O[C@]6(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)cc5N(C(=O)C=Cc5ccc(O)c([C@@H]6C[C@H](CO)[C@H](CNc7ccc[nH]7)c7[nH]cnc76)c5)[C@@H]4C(=O)O)[C@@]12c1ccccc13	2356756348	UYAYQCJQFIDLPL-FFKZZLAISA-N	989.092	3.157	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@H](C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)C=CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]21)[C@@H](C)CC	2356787489	UYOZQGGQHDIVSC-OUOMFNBNSA-N	647.817	3.037	0	1	KGAF	
COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CCNC4=O)c3C[C@H]2CN1C(=O)c1ccccc1	8829567	WDGDDTOTHADDNZ-IDJVADSYSA-N	639.753	3.324	0	3	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@H](OC(=O)NCC4CCCCC4)[C@@]3(O)C2)cc1	104159398	OUSDIJINLAVWTM-QEKFYRLUSA-N	595.718	3.231	0	3	KGAF	
COc1cc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc(OC)c1OC	4500306	GRMVHQJKNUDOCH-FTJBHMTQSA-N	591.661	3.441	0	1	KGAF	
CC(C)CCn1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCCC(=N)N)n(CCC(C)C)c3)nc2)cc1C(=O)NCCC(=N)N	27899634	HKAVQSNBCBIRNH-UHFFFAOYSA-N	661.812	3.393	0	1	KGAF	
O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cccnc3)CS[C@H]12	29565765	SILZYEKEEWLBCO-YLJYHZDGSA-N	554.433	3.076	0	1	KGAF	
Cc1csc(NC(=O)c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)n1	33820022	PXKHKLIMBBEESP-MRXNPFEDSA-N	516.583	3.136	0	1	KGAF	
Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCCC4)C3)C[C@@H]2C1	45348195	LTPJISPLEQJCLN-PLQXJYEYSA-N	501.675	3.458	0	1	KGAF	
COc1ccc(OC[C@H]2O[C@@H](OC)[C@H](Oc3ccc(OC4CCCCC4)cc3)[C@@H](O)[C@@H]2O)cc1OC	49777695	WKPHZOPHWUPEFH-IURCNINISA-N	504.576	3.335	0	1	KGAF	
COc1ccccc1CNC(=O)Nc1cccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1	66098959	XPPGERQSEMHJHQ-XMMPIXPASA-N	502.571	3.430	0	1	KGAF	
COc1cc2nc(NCCCCNC(=O)C(N)=O)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC	82118584	IHJLDRMIKKILBM-UHFFFAOYSA-N	520.512	3.072	0	1	KGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(OC)cc1)CC3	82200913	BDAGDLYSRABRAV-KRWDZBQOSA-N	517.586	3.354	0	1	KGAF	
CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@]3(C2)NC(=O)N(C(C)C)C3=O)CC1	84670502	AKUXSTUUYYHYFK-HHHXNRCGSA-N	555.705	3.146	0	1	KGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95726665	NZHPTOYOWBWCFV-IPVFLDMMSA-N	502.615	3.373	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Oc1ccc2ccccc2c1	95818423	JATGFWCPGFHVCF-ZYLNGJIFSA-N	509.607	3.087	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)c4ccncc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95818906	BCYFJSQPZJUKOT-RXYILKCJSA-N	580.707	3.112	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O	95845912	WKYLJDRGUWGTNZ-SWYRRKHMSA-N	587.720	3.028	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95859530	GVLZCCFCUIIGJF-DPOKWSEZSA-N	555.632	3.329	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95860822	PKTRFCGFRBZOLH-RLSLOFABSA-N	546.690	3.066	0	1	KGAF	
CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1NC(=O)OCc1ccccc1	103270978	IXWYGOSFRDOORT-XEGHRTBSSA-N	504.583	3.353	0	1	KGAF	
O=C(NCCC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCc1ccccc1	104526944	DVBMPLXKBLZJGC-HFLBTKGNSA-N	551.684	3.342	0	1	KGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNC1CC1	139430931	QMWFGKLYOGJRIS-OALUTQOASA-N	504.635	3.403	0	1	KGAF	
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC(=O)OCCOCc4ccccc4)ccc3N2)c(O)c2cccnc21	150554445	BWNQIDUHAYIYLJ-UHFFFAOYSA-N	684.753	3.309	0	1	KGAF	
CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2cccc(OC)c2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)C3CCC3)C(C)=C1C2(C)C	169291618	LFFZFUUVWUXTOS-PHGMAVRCSA-N	853.959	3.214	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	169301054	WPCFURQHDKJTAG-XYUKSOHLSA-N	846.035	3.493	0	1	KGAF	
COc1cccc(-n2nc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3c2-c2ccccc2S(=O)(=O)N3C)c1	169308539	IFEJHPLXYINXKX-UHFFFAOYSA-N	553.622	3.310	0	1	KGAF	
CC[C@@H](O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F	205878013	OEALQQJYLLGJFL-IEBWSBKVSA-N	527.569	3.402	0	1	KGAF	
CC1CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(OCC4(C#N)CC4)cnc32)C1	221752208	ASUSDYHTTYWALY-UHFFFAOYSA-N	519.989	3.141	0	1	KGAF	
C/C=C1/C(/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	238779785	QVPOTJRAOZCXTH-FODJVEKVSA-N	586.689	3.364	0	1	KGAF	
CCN1CCN(c2nc(C)c(Br)c(Sc3nnc(Sc4nc(N5CCN(CC)CC5)nc(C)c4Br)n3N)n2)CC1	261154817	PQZXDIUUHKESDF-UHFFFAOYSA-N	714.562	3.300	0	1	KGAF	
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O	299808718	ZRNXEMIDBIPJDC-JBZPFHGTSA-N	825.990	3.222	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1	299878927	JYTFMBHUOKQGLH-NXCFDTQHSA-N	564.683	3.071	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(Br)cnc(Br)c2[nH]1	587039292	CDVKSHGYNHICPQ-WSMBLCCSSA-N	603.385	3.495	0	1	KGAF	
COc1ccc(Br)c2cc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)oc12	587287613	VRDFAFTUFXDSSY-NXAPSZQGSA-N	685.476	3.329	0	1	KGAF	
Cc1ccc(C)c(-n2nc(C)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2Cl)c1	587291473	OZUGFRRVVOQLPQ-BSKNZGDFSA-N	665.095	3.402	0	1	KGAF	
CC(C)(C)[C@@H]1CCC[C@]2(CC1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587313838	VYOAAPQFOHPIFC-XUXKPRNSSA-N	584.662	3.261	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccc(O)cn1	587846194	UGIGMBWEONLFDL-HSJHCEBHSA-N	561.433	3.108	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12c1ccccc1C(=O)[C@H]2C(=O)CC(C)C	961791296	WBQLTHLLWSOEDV-ZULBXXEESA-N	581.669	3.050	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(C)c1c(O)nc(=O)n(Cc2ccccc2)c1N	963066877	LZIXCNBVIRNVPX-CYYCZYJVSA-N	589.649	3.322	0	1	KGAF	
COCCNC(=O)COc1ccc(Cl)cc1[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963150719	SBIGWDMMVWWDHK-LPHOPBHVSA-N	526.011	3.274	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@H](c2cnc(C(=O)OC)cn2)N1C(C)=O	963319389	YQWXPTXZJFXTCN-QPLJZLFBSA-N	719.729	3.156	0	1	KGAF	
CCCCCOCc1c(Nc2ccc(S(N)(=O)=O)cc2)nc(N2CCOCC2)nc1C(=O)NCCOc1ccccc1	1857554712	LXBKAZNTDDUEAE-UHFFFAOYSA-N	598.726	3.220	0	1	KGAF	
C[C@H](n1nnc(CCN2CCN(c3c(Cl)cccc3Cl)CC2)n1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	1857618750	JNVMRUCEEDRCGC-GKVSMKOHSA-N	578.455	3.363	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(=CC[C@H]4[C@@]3(C)C(=O)C[C@@]3(C)[C@@H]([C@](C)(O)C(C)=O)[C@H](OC(C)=O)C[C@]43C)C(C)(C)C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356455134	IHESUMLWQXVXSX-XMONUVIOSA-N	818.910	3.300	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)C[C@@H](OC(C)=O)[C@H]3[C@@]1(C)C2=O	2356477622	BOTZVRMMHUBKCT-NPIBTWETSA-N	586.634	3.383	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)C[C@@H](O)[C@H]1O	2356508295	DZQHIQWATQNREF-XBSUYKEESA-N	502.648	3.405	0	1	KGAF	
COc1ccc(C(=O)O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O[C@H]4CC[C@]5(C)C(=CC[C@@H]6[C@@H]5CC[C@]57[C@@H](OC)O[C@]8(C)[C@@H](C=C(C)C)[C@H](O)O[C@H](C[C@@H]65)[C@@H]78)C4)O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1	2356580201	QHQXGHMCSYZYOX-LENFXZIRSA-N	901.056	3.127	0	1	KGAF	
COc1cc2c(-c3ccc4c(c3)OCO4)c3c(cc2c(O[C@@H]2OC[C@H](OC)[C@H](OC)[C@H]2O)c1OC)COC3=O	2356780740	GFTARCNITMACOG-IVUQSKAUSA-N	540.521	3.049	0	1	KGAF	
CCCC(=O)O[C@@H]1CC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](OC(C)=O)[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O	2356801968	QYCWREQDKGURFG-LLDALYCRSA-N	578.655	3.109	0	1	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21	765536	ZZGJZSLAQNRMJH-HSZRJFAPSA-N	507.635	3.455	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	4381254	OYPOSKNVCSRIHL-UNFRKHOWSA-N	551.684	3.497	0	1	KGAF	
COCCOCCCc1cc(O)c([C@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1	13756562	MEMPZWYMKIENFT-QHCPKHFHSA-N	517.604	3.017	0	1	KGAF	
CC(C)O[C@@H]1[C@H](COC(=O)CCCC(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1OC(C)C	26254308	MLTIRIPPEVCTBF-GTMFWEMMSA-N	612.640	3.460	0	1	KGAF	
CC(=O)N[C@H](CS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C	49850586	WYWCKGFEBYECKV-XFBWMNOSSA-N	729.321	3.012	0	1	KGAF	
C[C@H](O)CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1	68247675	HUFMQXVFIMXNJK-IBGZPJMESA-N	506.632	3.046	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCCC1=CCCCC1	82084087	XBCOJTLWKPJVKU-FQEVSTJZSA-N	514.604	3.002	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O	84602096	AAMHUKDMAMABLC-UAGACBDMSA-N	581.758	3.391	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COC[C@@H]7CCC[C@@H]5[C@H]76)CO4)[C@H](O)[C@H]3O)c2c1O	85511113	COSLRISRBQLTBR-JHMSTAQWSA-N	706.785	3.420	0	1	KGAF	biogenic,in-vitro
C/C=C/[C@H](NC(=O)OC(C)(C)C)[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@@]31OC(C)=O	95540439	HBRLRDOKYRAGEY-GIIVFMITSA-N	813.894	3.034	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1F)[C@H](C)CO2	95681133	AXFWPVHCXUAJJS-OSWQYVSFSA-N	501.599	3.417	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C	95691515	HCZWFODQKFSZHJ-CEYNDMKZSA-N	508.619	3.005	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)S(C)(=O)=O	95755098	HZSXZCOBWRAVOF-HKARXFIJSA-N	586.633	3.390	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95821587	YVPPWHBSXPUNSW-LLJLJFOGSA-N	557.635	3.358	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)CC1CCCCC1	95848113	ICTRKSOOJQUIHO-MVOZIGHISA-N	544.737	3.080	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95855072	AFFDOWPWANEFDA-PFPZSTESSA-N	601.747	3.337	0	1	KGAF	
Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21	95886050	XDAOMJCUEDECLD-WXIAYYLYSA-N	556.725	3.164	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)CO	100727790	WMAVLUSBTYUOER-CVJWPJSTSA-N	541.645	3.470	0	1	KGAF	
COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104449612	OHKQFFUSDOHDOA-SSEXGKCCSA-N	621.779	3.202	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104534787	QABQEMZIWRFVQD-XZOQPEGZSA-N	557.644	3.041	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)OCC	104613542	FUZCZTAOCGBMTG-DSITVLBTSA-N	548.573	3.297	0	1	KGAF	
C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCCCN1CCN(C)CC1	104941316	VHBXKVDMYDVXGR-AWEZNQCLSA-N	535.489	3.251	0	1	KGAF	
Cc1nc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c(C(F)(F)F)o1	118804137	LFFNNNXBGICSDP-UHFFFAOYSA-N	539.522	3.366	0	1	KGAF	
C[C@H](CCC[C@@H](CO)COS(=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]1C[C@H]3O	118936755	KAOLEMQCYWHOJQ-VMCITFDSSA-N	532.740	3.182	0	1	KGAF	endogenous,in-man
CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Br)ccc21	205349382	WHMBFIMJAWFSJJ-UHFFFAOYSA-N	504.410	3.128	0	1	KGAF	in-vitro
CC/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O	219949039	VMSIJBGASRPFNJ-RIVUYYTISA-N	987.897	3.308	0	1	KGAF	in-vitro
CC[C@@H](C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](OC(C)=O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@@H](OC(C)=O)C1=C3[C@@H](OC(C)=O)C(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12	255201115	BWCSGOWTJYZFLM-WJQYAMHFSA-N	744.787	3.493	0	1	KGAF	
CN(C)S(=O)(=O)c1cccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12	587108127	HQPRCRNQFDNVCO-HNNXBMFYSA-N	502.540	3.358	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(C[C@@]2(c3ccc(Br)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587283153	STYITJUHRYEZMR-MLMWWKFZSA-N	799.668	3.107	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(I)c(Br)cc2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291756	BIOOYMCUZCTIJZ-ABPSVTMWSA-N	745.288	3.143	0	1	KGAF	
CC[C@]1(c2ccc3cc(N(C)C)ccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295979	UXFDVJMYMSRCGK-NVGCTPTOSA-N	643.689	3.421	0	1	KGAF	
C[C@]1(c2ccc(NC(=O)Oc3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587296736	WLFLPELMSISGNI-DPCMOAADSA-N	671.655	3.422	0	1	KGAF	
CC1(C)C[C@H]2C3=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@]4(C)[C@@]3(C)C[C@H](O)[C@]2(CO)[C@H](OC(=O)c2ccccc2)C1	618005614	GRNFGBBADZIGAQ-XVWQUFFVSA-N	873.090	3.235	0	1	KGAF	
Nc1ncc(C(=O)N2CCC(O)CC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1	1772598958	SYEUXSVKSPMGIY-HSZRJFAPSA-N	575.410	3.432	0	1	KGAF	
COC(=O)c1nc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)ccc1C(F)(F)F	1857612796	PKUNJWQDYOXENP-GOSISDBHSA-N	507.391	3.086	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5C(=O)O[C@@H]6CO[C@]7(C)OC=C(CC[C@@H]54)[C@H]67)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O	1857755207	FMBUMRDTMFABLR-HCTFWYGTSA-N	664.789	3.123	0	1	KGAF	
CCCCC[C@H](CCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@H](O)CCOC[C@H](O)CO)OC(C)=O	1857763548	OXPBKSINQNPEAH-WINAUWCFSA-N	550.774	3.383	0	1	KGAF	
COc1ncc(-c2ccc3ncn(CC4(C(N)=O)CC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl	1911584488	YLPIWACJDLIHSY-UHFFFAOYSA-N	557.991	3.326	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@H](CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC	2356322483	JQZROALRFSYDGZ-CAYOCGCCSA-N	696.746	3.098	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)cc(CCCO)c1O	2356351185	RXYFETOOCVXQKM-IADCTJSHSA-N	508.567	3.205	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(CO)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]13O)[C@H](C)C[C@@H]1[C@H]2[C@]1(C)COC(=O)c1ccccc1	2356378684	SRDIRBTYIYWSJE-HRCTWQPESA-N	550.648	3.169	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)C[C@@H](OC(C)=O)[C@@H]3[C@@]1(C)C2=O	2356477620	BOTZVRMMHUBKCT-GDIDIALNSA-N	586.634	3.383	0	1	KGAF	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4cccc(F)c4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3cccc(F)c34)C[C@H]12	2356645037	CLQNWGRXIVBQNQ-WTEOKRJRSA-N	700.746	3.328	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](NC)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC)C=C[C@@H]1CNCCO	2356704951	OEOWYGBRKIQEJV-SSVJIZCJSA-N	629.887	3.460	0	1	KGAF	
CNCO[C@]1(CNCNC[C@H](C)O)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)c2c1[C@@H](C3)[C@@H](c1ccc3c(c1)=CCN=3)C=C2	2356824759	GYNGHJCZLXUWAF-ANIVMONCSA-N	847.022	3.374	0	1	KGAF	
CN[C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCC3=CNC(C)=C(N)[C]3OC)c(=O)cc21	2356826685	ALQJXYUDTSQVKB-HXUWFJFHSA-N	507.611	3.214	0	1	KGAF	
C[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1NC(=O)Cc1ccccc1	2356839741	LXPNBOVHJXILAR-BTYAFRPZSA-N	688.785	3.068	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)Oc2cc(Br)ccc2S1(=O)=O	95569362	TWAZXZQUDIIERC-QEEYODRMSA-N	529.428	3.129	0	3	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)Cc3ccccc3OC)C2)c1	785537	SRKDQUISDOMOBP-RSXGOPAZSA-N	503.599	3.331	0	1	KGAF	
CC(=O)N1CCN(C(=O)C[C@@H]2c3nc(Nc4ccccc4)sc3C[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)CC1	3841620	FZSSBYUQGHRSOH-PEDAOZHASA-N	526.703	3.383	0	1	KGAF	biogenic
Nc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	4229614	TWLPVQIFFGITIA-RSXGOPAZSA-N	522.646	3.378	0	1	KGAF	
CCC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1	13589360	OCTYTQGIVYXEDP-LJQANCHMSA-N	515.630	3.436	0	1	KGAF	
CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)CN	27731377	GKNJKOUZVBSATI-KJNQLLBQSA-N	596.760	3.464	0	1	KGAF	
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)[C@@H](O)[C@@]21C	29487933	NHTYTGQOTHLSBK-HGKJLHODSA-N	537.049	3.058	0	1	KGAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	38151176	AFTOYBSNHFSKRV-ZWDYZTTJSA-N	640.781	3.483	0	1	KGAF	in-vivo
O=C1N[C@@H]2c3ccccc3C[C@@H]2OC(=O)c2cccc(n2)C(=O)O[C@H]2Cc3ccccc3[C@H]2NC(=O)c2cccc1n2	42804327	AJJKWPRKSZSVAX-YVHASNINSA-N	560.566	3.296	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)CC(c1c(O)c(-c3cccs3)nn(Cc3ccccc3)c1=O)=N2	44358413	NTQFBJJWECXMMS-UHFFFAOYSA-N	556.647	3.005	0	1	KGAF	
CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1	58592846	UWSXSJLOHCMVLE-PMACEKPBSA-N	547.008	3.105	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCO[C@@H]3OCC[C@@H]32)cc1	66111811	JOCIWRMOTYJUAO-QLHPUIKHSA-N	576.712	3.192	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CC(C)C)C(=O)N2	82165233	AUGZEVKLEDMUFN-GVUKDKGQSA-N	510.679	3.286	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82200112	ZGGYVYCUQMVWHX-LEWJYISDSA-N	514.556	3.372	0	1	KGAF	
COC(=O)c1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@H](c2ccccc2)CN3)cc1	82209308	BTDHSZWEHDIVPV-NRFANRHFSA-N	517.611	3.431	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95565270	KSMBSRZMXQIWHU-HHAPUBRRSA-N	835.060	3.340	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95753542	SFUGSXPFEQWGAS-BHUVWSLTSA-N	721.899	3.346	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95819478	HQJOFRMQAQJUMZ-HHJKRLRDSA-N	581.135	3.340	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95837979	HPUYAVSHZWULCP-DZTNWFRXSA-N	578.670	3.373	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95853115	PKTRFCGFRBZOLH-UMEGOILYSA-N	546.690	3.066	0	1	KGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCc1ccccc1F	95886964	QSKFIJGPRYPTIO-DWQJTFDBSA-N	505.974	3.327	0	1	KGAF	
O=C(NCCCC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N[C@H]1CCCCNC1=O)OCc1ccccc1	104963858	QUZKOMXVHFFXPO-LEWJYISDSA-N	567.668	3.383	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3cc(F)ccc3C)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105110607	YEMNGIAVOGWMEU-NRFANRHFSA-N	538.624	3.384	0	1	KGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(I)cc4)cs3)cccc2n(C)c1=O	117151709	GBWICTTWLYIICR-UHFFFAOYSA-N	532.363	3.147	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@H]2[C@H](OC(=O)CC(C)C)[C@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C	169357291	CYNYXSSCXJIWDI-PBIUSOGPSA-N	809.947	3.236	0	1	KGAF	
CO[C@H]1CO[C@@H](O[C@H]2C[C@H]3CC(=O)[C@@]4(O)O[C@H](C[C@H]4C)C(C)(C)[C@@H](/C=C/c4ccccc4)OC(=O)C[C@H](O3)[C@@H]2C)[C@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC	169360057	QEMKXZSVWOENLZ-BUPUUWDXSA-N	806.943	3.200	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H](O)[C@](CO)(OC(C)=O)[C@H]2[C@H](NC(=O)c2cccc(Cl)c2)[C@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	169360887	ZFCROYMUCJCNSC-MNDBEVRLSA-N	901.403	3.011	0	1	KGAF	
O=C(CN1CCN(C(=O)[C@@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1)N1CCCC1	207217149	DKKJMIOJGFUQJG-QGZVFWFLSA-N	577.736	3.209	0	1	KGAF	
CC(=O)O[C@@H]1/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@H](C(C)C)OC(=O)C2=CCCN2C(=O)c2coc(n2)CC(=O)C1	238749725	ZPSONGUXJXUVBP-UIHMDEKZSA-N	567.639	3.230	0	1	KGAF	
CO[C@@H](CC(C)C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)OC[C@@H](COCc2ccccc2)COC3=O)C1	253683035	ABASJTRLKPOSIO-VSGWZQFFSA-N	601.737	3.467	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC/C=C(\C)CO)[C@@H](O)C[C@@]2(C)[C@H]4C[C@H](O)[C@@H]3C1(C)C	255218585	HTFXGXDOSNTRNI-CMQHKDTBSA-N	678.904	3.478	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@@]2(C)C[C@@H](C=C(C)C)O[C@]34C[C@]5(CO3)[C@@H](CC[C@H]3[C@]5(C)CC[C@@H]5C(C)(C)[C@@H](O[C@H]6OC[C@H](O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)CC[C@@]53C)[C@H]24)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O	255266183	SPFBVQWRJFUDBB-JLWPKQNUSA-N	981.183	3.164	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cccnc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586910038	NFZDQMQRGFRBOE-QVWJXCPUSA-N	537.657	3.355	0	1	KGAF	
CN(C)S(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@H]3O)[nH]c2c1	586912916	XUEPTRJFTXHNAS-FKBXGKCQSA-N	643.803	3.210	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(OC(C)C)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128531	MFBVOMDHAXHMKY-BBXFGWPUSA-N	895.893	3.492	0	1	KGAF	
CSC[C@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288318	HCLJLACWQHAJFI-VYXARDAWSA-N	650.624	3.173	0	1	KGAF	
Cc1cc(F)ccc1-c1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1	587292520	CBPHSSDNXVSWER-PUJFXAHDSA-N	620.582	3.345	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCc1ccccc1	587307058	LORHGKRTOLDQQA-NVGCTPTOSA-N	658.656	3.225	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@@H](c4ccccc4)Oc4ccc(O)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316809	SMGOASGJJMVMMF-GVEBUZJRSA-N	656.640	3.021	0	1	KGAF	
CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2nn(-c3ncccn3)cc2Br)c1OCC	587942097	ZBUDSSZCFOAMKJ-UHFFFAOYSA-N	522.356	3.366	0	1	KGAF	
CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1	653705326	NWILZYMDURQVEC-PEOFMFGLSA-N	658.119	3.173	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12CCNc1c(F)cc(Br)cc12	961946204	BYWLCLPSDIFIBQ-IALVYGIMSA-N	595.469	3.339	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1cn(-c2ccc(F)c(Cl)c2)nn1	963687913	PNJBCHGAKDRFDJ-HVCNVCAESA-N	535.963	3.263	0	1	KGAF	
Nc1ncc([C@@H]2CC[C@@H](O)[C@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1	1772633046	VUBSZMVTSXUNEP-BSRMVROESA-N	563.399	3.219	0	1	KGAF	
CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)NS(C)(=O)=O)c4)nn3)cc2)c1C(F)(F)F	1857633726	LCQUVLMQGIPBQY-UHFFFAOYSA-N	548.503	3.005	0	1	KGAF	
COc1ccc2c(c1)CCN(C(=O)CCCC(N)=O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1	1857757336	POWOQNDIFDOLDW-HSZRJFAPSA-N	503.622	3.239	0	1	KGAF	
CCN(C)S(=O)(=O)N1CCN(C[C@@]2(O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)CC1	1857770587	WADLAQGAWTVKDX-KGURPWLMSA-N	509.757	3.143	0	1	KGAF	
COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@]4(OS(=O)(=O)N(CC5CC5)[C@@H]4C2)[C@H]31	1911572755	MMJHQMXAOTZWFN-TWXRZAFQSA-N	526.611	3.118	0	1	KGAF	
COc1cc2cc(c1)NC(=O)C[C@H](O)C(C)=C[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	2356416532	WYCUVDCLEBSROJ-CTXBDAIGSA-N	500.592	3.228	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@]1(OC3(C)C)[C@@](C)(O)C[C@@H](OC(=O)c1ccccc1)[C@H]2OC(C)=O	2356479558	VLDOGFDAFSEYTM-GBLWTFOJSA-N	710.729	3.114	0	1	KGAF	
CC=C(C)C(=O)OC[C@]1(C)[C@@H]2C[C@H](C)[C@@]34C=C(C)[C@H](OC(=O)C(C)=CC)[C@]3(O)[C@@H](O)C(COC(C)=O)=C[C@@H](C4=O)[C@@H]21	2356664923	NNUPVFIXTQOMDD-SQDLSJMVSA-N	570.679	3.393	0	1	KGAF	
CC1=C2C3=CC[C@@H]4[C@]5(C)CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C	2356687299	LFRQUKSEORCVKD-HRBCFVOYSA-N	646.818	3.477	0	1	KGAF	
CC[C@H](C)C(=O)O[C@H]1OC[C@]23[C@H]4C(=O)C[C@]5(C)[C@H](c6ccoc6)C(=O)C[C@H]5[C@]4(C)[C@H](O)C[C@H]2[C@@]1(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3O	2356768425	PGTAYRVRANEPEM-OFTDFCKYSA-N	658.741	3.111	0	1	KGAF	
C[C@H](CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356830163	JFAHLVMHOMALOB-BPZLQZDOSA-N	505.696	3.440	0	1	KGAF	
CC1=C2[C@H]3OC(=O)[C@H]4CCC[C@@H]([C@H]5[C@H]6[C@H]7CCC[C@H]8C(=O)O[C@@H](C9=C(C)C(=O)O[C@@]96[C@]25OC1=O)[C@]87C)[C@]43C	2356876217	ZIHVZSAVPWZXPC-UKACJLCXSA-N	520.578	3.180	0	1	KGAF	
CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12)C(C)C	38143656	CYNVLFGDEQQUPE-STOWFVKWSA-N	546.580	3.196	0	3	KGAF	biogenic
O=C1Nc2cccc(Cl)c2C(=O)N([C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccccc1	787197	JLKQKFBIMFBBCV-SXOMAYOGSA-N	561.082	3.405	0	1	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	4326336	WHQZSIHYJXDGOL-GDLZYMKVSA-N	627.746	3.494	0	1	KGAF	
Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCC(O)CC2)nc1C(=O)O	28096339	OIRFLUFRRLMDFN-PHFCHIBXSA-N	552.676	3.325	0	1	KGAF	
COc1ccc(N(C(=O)Nc2cc(Cl)nnc2SCC(N)=O)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1	28367140	QMUUGXZUWCOAQL-SFHVURJKSA-N	668.180	3.118	0	1	KGAF	
CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)C(=O)C2)cc1	28870396	LOSURSDSSSDQIC-UHFFFAOYSA-N	525.671	3.365	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCCCNC(=N)N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1	28896240	ZCTZZWVHSCBIPP-SHUZPENHSA-N	726.923	3.386	0	1	KGAF	
C[C@@H](NC(=O)C[C@@H]1NCCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29557008	CFKSTPUYLNWQPP-RMFLJMRMSA-N	551.691	3.336	0	1	KGAF	
CN(Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2C)C[C@@H](O)c1cccnc1	49775715	WZLIAUBDYAQYOL-RUZDIDTESA-N	546.027	3.122	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC	82197981	SJBVMCYHXUHDQE-KIHHCIJBSA-N	524.595	3.291	0	1	KGAF	
CCCCCC[C@@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)[C@@H](C)CC	83923507	KUQHIFVAWNVHTI-LMSASQNGSA-N	534.606	3.092	0	1	KGAF	in-vitro
CN[C@@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)C(C)C	85570897	SBDJWBSJRCPRDV-MHXGOYLBSA-N	545.684	3.128	0	1	KGAF	in-man
CNC(=O)[C@@H]1CN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C[C@H]1C(=O)NC[C@H](NS(=O)(=O)CCc1cccc2ccccc12)C(=O)OC(C)(C)C	95536713	BYFSXQRGNNZKCI-IWWXRALLSA-N	771.978	3.376	0	1	KGAF	
CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1	95577615	LMZYNSBAUOTKJP-UHFFFAOYSA-N	513.458	3.048	0	1	KGAF	
CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95855882	WFLFJSWGMBRYGM-QAAIKFCJSA-N	566.721	3.107	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@H](C)[C@](C)(C[C@@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12	95909390	IAAHUGSOWYSQSN-UPNBMBHASA-N	590.666	3.376	0	1	KGAF	biogenic,in-vitro
CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	104350484	YLRGSUYENUFCMA-IZLXSDGUSA-N	560.720	3.416	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc(F)ccc4C)C3)nc(NCCCN3CCOCC3)c2cc1OC	105128481	JQCKBICARZDUPU-OAQYLSRUSA-N	552.651	3.237	0	1	KGAF	
O=C(O)[C@H](CO)NCCNc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O	114711512	VDEHTGUHJFGNKC-NXYDZRKXSA-N	511.667	3.124	0	1	KGAF	
O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCc7cc(=O)c(O)c[nH]7)nc56)(CC3)OC4)nc2N1	149150318	ISSPJNHSXREIMX-UHFFFAOYSA-N	616.650	3.314	0	1	KGAF	
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccccc3F)c2)C(=O)N2CCC(CCN)CC2)c1	169323388	VLQAUEKAYKACOP-MHZLTWQESA-N	551.688	3.254	0	1	KGAF	
C[C@@H]1C[C@H]2O[C@@]3(O[C@H]2C(C)(C)O)[C@@H](O)[C@@]2(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@]2(C)[C@@H]13	255228635	LTVCFOSNIVVOBK-VJRYVSFKSA-N	618.808	3.042	0	1	KGAF	
CC(=O)O[C@H](C[C@H]1C[C@H](C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	257804361	ZWAMUWXPVAELPG-MJAIIJIASA-N	708.886	3.283	0	1	KGAF	endogenous,in-man
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)N[C@H](CCO)c3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ncccc12	473159073	FRRYCHIRGUPULY-FJGOKHBRSA-N	512.969	3.261	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc4ccc(C(F)(F)F)cc4n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288313	GWJPVJZOSKHOOZ-CVIZDBQZSA-N	641.551	3.204	0	1	KGAF	
Cc1cccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cn2)c1C	587307727	WBOFUWRZWHWQBZ-ZRNVJYDMSA-N	627.646	3.316	0	1	KGAF	
CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCc1nc2ccccc2s1)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc2ccc3c(CC(N)=O)cc(=O)oc3c2)C[C@H]2CCCC[C@@H]21	1857560827	GUAUVZBKZYTPOC-NOFIBOFUSA-N	945.116	3.368	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(N)=O	1857584830	XWXLSHDRGLBSMW-ORYMTKCHSA-N	706.885	3.215	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)CNc5cccc6c5C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O	1911584009	AWPNCYPNCSCZFL-JGCGQSQUSA-N	831.935	3.088	0	1	KGAF	
CC(=C[C@@H]1[C@H](C(C)=CC[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C=C[C@]2(C)[C@H](O)C[C@H](O)[C@@H](C)[C@@H]12)C(=O)O	2356327447	AKDLLCSTRRAVPQ-JFXSSLDLSA-N	552.749	3.056	0	1	KGAF	
CCCCCCC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@](O)(C=C[C@@H]2NC[C@H](C)O)[C@@H]1OC(=O)C(=Cc1ccc(O)c(OC)c1)C[C@H]1c2cc(CCO)ccc2CC[C@@H]1CO	2356368899	SZIJBNDKJAKCGW-YCQWWSFCSA-N	767.913	3.199	0	1	KGAF	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1	2356600336	IMVGSRICQLARGJ-JPPUBGEISA-N	520.545	3.261	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccc(F)cc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]12	2356765933	YUDJVAREOIEPMZ-SXJAIGIASA-N	682.756	3.189	0	1	KGAF	
Cn1c(=O)oc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccc(F)c(Cl)c3)ccc21	8598574	XKRBODAJVUKHCH-LJQANCHMSA-N	503.939	3.452	0	1	KGAF	
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)(C)C	26257223	GYCBDZKROMUPOU-XJYHXZFBSA-N	659.894	3.240	0	1	KGAF	
CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)c2ccccc21	27216936	AYRYPORYMTYECQ-VSGBNLITSA-N	607.176	3.422	0	1	KGAF	
COC(=O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12	27754944	UQUFRFSCUYVXBM-ODNXZHIZSA-N	655.796	3.263	0	1	KGAF	
O=C1C[C@@H](NC2CCSCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1	28639236	SELLXVGFPXUZPW-ODRDEDCPSA-N	680.875	3.024	0	1	KGAF	
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ncn(C)c4Br)cc[nH]c3=O)nc12	29040909	FAQGLJKGDVZPDX-UHFFFAOYSA-N	512.412	3.214	0	1	KGAF	
CCCCO[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCC	29564852	IAWQYZKYGRNTRW-LLCOYROKSA-N	718.834	3.387	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C/[C@H](C)COC(=O)N[C@@H](C)C(=O)C/C=C/[C@H]2C)cc1	33943462	HXGKVBIPDUANLN-MKMDMEIOSA-N	506.621	3.047	0	1	KGAF	
CCCC[C@@H](CC)CNC(=O)C[C@@H](NC(=O)[C@@H](CCCC)NC(=O)[C@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)O	37099208	VLPCGCZDGREOFJ-UUSJWDGRSA-N	684.724	3.137	0	1	KGAF	
CCCCCn1cnc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)OCCS(=O)(=O)CCN	49639494	SZXCHRNMJCFDAI-HKBQPEDESA-N	637.715	3.154	0	1	KGAF	
N[C@@H](Cc1ccc(Cl)cc1)C(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	49771439	HLQZOKIFNKWJEV-HMIGGYHTSA-N	579.662	3.491	0	1	KGAF	
COc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3C4CCC(CC4)[C@@H]32)ccc1F	53239287	AZNCPURONGKAJW-IWVOFYLRSA-N	604.682	3.378	0	1	KGAF	
Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](c3cccc(F)c3)C3CCN(S(C)(=O)=O)CC3)C[C@@H]2C1	64527630	PEJVCEUAQSWXGP-GSLIJJQTSA-N	543.709	3.082	0	1	KGAF	in-vivo
CCc1ccc(S(=O)(=O)N2CCN(c3cc(OC)cc(OC)c3)C[C@@H]2C(=O)NCc2ccc(OC)cc2)cc1	71316438	RSLFOJQCPRLXCM-MUUNZHRXSA-N	553.681	3.471	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5CN(C)C[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1	72170930	AMYXVFWDEIREQS-DURWQBQJSA-N	576.602	3.153	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)c3cc4cccc(OC)c4o3)nc(NC[C@H](C)O)c2cc1OC	82118758	FBIDHVUKZHLJJR-HNNXBMFYSA-N	509.563	3.427	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	82198489	RBTRKPYJGHXVCD-ZEQRLZLVSA-N	511.619	3.414	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1	82213848	VJVKBLTVJLPNJY-UNWVZKJWSA-N	501.649	3.135	0	1	KGAF	
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OCCCN5CCOCC5)C4)cc3)nn3cccc23)n[nH]1	95555701	CJSJFNXXOCNUIQ-HSZRJFAPSA-N	591.742	3.407	0	1	KGAF	
O=C1O[C@@H](CNS(=O)(=O)c2cccc3cccnc23)CN1c1ccc(N2CCSCC2)c(F)c1	95592919	HPOVKRSJIDKCOJ-SFHVURJKSA-N	502.593	3.231	0	1	KGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccncc1	95604866	ZGNUIXNPODIABA-RPHTVSPISA-N	523.417	3.236	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)(C)C	95608319	KRISBXWBBVUZGV-GQJKZMKWSA-N	810.046	3.119	0	1	KGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95708584	VYRUZJSOIRXWEJ-LWASQPNQSA-N	522.689	3.117	0	1	KGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95731298	HCERARMSZYIAOP-FPBTUTEESA-N	502.633	3.319	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)C2=O	95847414	NCOUHAQZFAUFOD-XWXLMPLOSA-N	600.694	3.173	0	1	KGAF	
NC(=O)C12CC3C[C@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2	101676368	AKWMGLFHWVBCBK-UYYCGWFTSA-N	619.792	3.044	0	1	KGAF	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCCCC(F)(F)F)nc1N[C@H]1CC[C@H](O)CC1	103256361	WHWWZWPSOQJMQR-IZAXUBKRSA-N	586.637	3.220	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(Cl)cc2F)CC1	104215780	CIKXAHUVKIVYTO-NOZRDPDXSA-N	502.034	3.391	0	1	KGAF	
C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1)c1ccccc1	104332229	JEPVOSIJQBCPEB-OENWMMNHSA-N	570.690	3.409	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1	104345175	YWSSQUFIAVUQBS-DQEYMECFSA-N	538.714	3.308	0	1	KGAF	
CCCCN(CCCC)CCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	104959869	PCNOZLPIFKNILP-QFIPXVFZSA-N	561.705	3.014	0	1	KGAF	
CC[C@@H](C)OC(=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	169310030	LRULJASXHMVINL-JWYXGPHASA-N	807.890	3.260	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3cccc(C4=NNC(=O)C[C@H]4C)c3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OC	169314924	XIYCOQBLMCIMFX-ZPMCFJSWSA-N	529.597	3.331	0	1	KGAF	
O=C(OCC(F)(F)F)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl	215358712	PPYIOEWKQNSDOR-RDJZCZTQSA-N	562.929	3.172	0	1	KGAF	
N#Cc1ccc(Cl)cc1-c1cc(=O)n(CC(=O)Nc2ccc(-c3nc(=O)o[nH]3)cc2)c2c1C(=O)CC2	215889711	VEYULITVMIHSEQ-UHFFFAOYSA-N	501.886	3.151	0	1	KGAF	
CN1CCN(CCC(=O)N[C@H]2C[C@@]3(N4CCN(C)CC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1	254121276	ZYQJYYOVJZQCKZ-IKQHHCORSA-N	529.773	3.476	0	1	KGAF	
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@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C	255203112	CPTSQJGFTGGYMW-UBFOFNNHSA-N	764.950	3.469	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@@H](N2CN(C)[C@H](CC(C)C)C2=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O	255228338	LSLAZLSLSCFXNW-JNVDEIGUSA-N	955.204	3.102	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O	255253108	OHESFZVJCGEPFC-SOCMUGCUSA-N	506.724	3.025	0	1	KGAF	
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COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	72127727	GUXLWMYCELUXAD-TWUWCHPWSA-N	635.736	3.176	0	3	KGAF	
CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C	95567750	KSLZQYZTGSMCAF-NGCWJHASSA-N	617.795	3.086	0	3	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C	203461333	IWYYLVCTVNHTOO-UVDWCWKGSA-N	562.663	3.331	0	3	KGAF	
Cc1cc(C)c(S(N)(=O)=O)c(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl	13801633	DJXXZZHIAPUFSR-UHFFFAOYSA-N	519.026	3.324	0	1	KGAF	
COC(=O)C1=C(O)c2cc(OC)c(OC)c(OC)c2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC	17176704	WLIZYSNULHDOIJ-HKUYNNGSSA-N	518.515	3.115	0	1	KGAF	
CC(C)c1cccc2c1C(=O)[C@@H](COC(=O)c1c(Cl)ccc(S(=O)(=O)N(C)CCN(C)C)c1Cl)S2(=O)=O	26578720	LSJIGOOIUZINGW-LJQANCHMSA-N	591.535	3.495	0	1	KGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	28005069	CFADQZMIUQTSPC-FWEHEUNISA-N	686.753	3.271	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	28375481	XWBHIDKWXAKDNX-FGUUHEIUSA-N	554.647	3.126	0	1	KGAF	
COc1ccc2nccc([C@@H](O)CN3CC[C@@H](NCc4nc5c(cc4F)SCC(=O)N5)[C@H](F)C3)c2c1	34326983	VAJYNKKDUHJUSD-UZKOGDIHSA-N	515.586	3.057	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@H]3CN(C(=O)NC(C)(C)C)CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	43628352	GHXHBLJSCVBDFR-NQIIRXRSSA-N	572.135	3.377	0	1	KGAF	
C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1N1CCOCC1)c1ccc(NS(C)(=O)=O)c(F)c1	60326835	FNZSGFQIFDARNI-AWEZNQCLSA-N	503.518	3.473	0	1	KGAF	
O=C(NCc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1	71334588	WUYPHGYWSOTGQB-FGZHOGPDSA-N	544.555	3.045	0	1	KGAF	
CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCc1ccccc1)CC3	82201375	MZPPGLHEVUFRMB-OAQYLSRUSA-N	519.646	3.051	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95819611	ICGJMNFIRUJJTH-MHPIHPPYSA-N	625.766	3.158	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95854025	CNYPWWVGQUPDGP-AOUJKTHWSA-N	554.692	3.175	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CCOCC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95856859	ZEKILAREJWKWNV-QZMQVMSPSA-N	557.648	3.041	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CCOCC3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95860743	ZEKILAREJWKWNV-SAHWJRBASA-N	557.648	3.041	0	1	KGAF	
CO[C@H]1[C@@H]2C(=O)c3c(O)c4c(c(C[C@@H](O)C(C)(C)O)c3O[C@]23[C@@H]2C[C@H]1C(=O)[C@@]3(C/C=C(/C)C(=O)O)OC2(C)C)OC(C)(C)C=C4	95911834	YACUINUOCLLMGT-LFNPWFTCSA-N	626.699	3.383	0	1	KGAF	biogenic,in-vitro
COc1ccc2c(c1)c(O)c(C1=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N1)c(=O)n2Cc1ccc(F)cc1	101675259	CGLYWNOLQSPVHP-UHFFFAOYSA-N	571.608	3.472	0	1	KGAF	
CCS(=O)(=O)Nc1cc(-n2nc(C)n(Cc3ccccc3N(OC)C(=O)OC)c2=O)c(F)cc1Cl	103290730	ARWSXTGBNWOFQJ-UHFFFAOYSA-N	527.962	3.079	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCc1ccccc1	104497821	QBRQWLPANFXODS-FRXPANAUSA-N	573.690	3.252	0	1	KGAF	
CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CN(C)C(=O)c1ccccc1	104619684	CYDFCAIIDJESEJ-KAYWLYCHSA-N	539.673	3.277	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(O)c(Cl)c3)CC2)C1	118805708	XVKIJNUDBATXCI-UHFFFAOYSA-N	516.993	3.410	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCCCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC	150550308	GKKULMDDWMBPTR-CDWRKOINSA-N	883.101	3.100	0	1	KGAF	
CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc4[nH]cc(C)c34)C2)C1)S(=O)(=O)c1c(C)cccc1C	169347884	DXSLUHIZCAMHTD-SETSBSEESA-N	584.787	3.264	0	1	KGAF	
CCC(=O)O[C@H]1C[C@H](OC(C)=O)/C(C)=C\[C@H]2OC(=O)C(C)=C2C[C@@H]2[C@]3(C)O[C@@H]3C[C@@H](OC(C)=O)[C@@]12C	238757880	AGZSCTLJXMQTTQ-PYJKBIJCSA-N	504.576	3.337	0	1	KGAF	
OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc4c(c3)[C@H](c3cc(O)cc(O)c3)[C@H](c3ccc(O)cc3)O4)c2)[C@@H](O)[C@H](O)[C@H]1O	257415285	FICNVOULKMUCLH-JAJLPHODSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
COC[C@@H]1CCN(NC(=O)c2cccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)c2)C1	299857656	OKDBMOKPHKCCDO-HYBUGGRVSA-N	518.618	3.217	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1	299877340	HBORJXXFCJYCBD-NXCFDTQHSA-N	570.731	3.451	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ncc[nH]c-7n6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586909905	FXNUDSXBWNUDCO-HMGXIAEZSA-N	570.731	3.210	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(F)c(OC4CCCCC4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290620	LITUWCKAJDRDTJ-CUOCVEGISA-N	638.641	3.488	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2nc4ccccc4n2Cc2ccon2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300806	ZDOOGDDXYXCKLW-LNVSPBPWSA-N	719.703	3.226	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1nc2ccccc2nc1Br	961778357	CNCJQGANUDCZSW-GNKBHMEESA-N	588.462	3.173	0	1	KGAF	
CCOc1ccc([C@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1F	961947452	DACCKYIPGWKUBT-KLJDGLGGSA-N	519.573	3.005	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(CCC(=O)O)c1ccc(I)cc1	962040635	CBYHDGOEXRQBEW-JCGRVDTESA-N	655.489	3.091	0	1	KGAF	
COc1ccc2c(c1OC)[C@@](C)(c1ccc(-n3nnc(CO)c3CO)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963806909	HWYDCGVWAXTELH-JGCGQSQUSA-N	581.629	3.282	0	1	KGAF	
CC(=O)NCCS[C@@H]1CC(=O)[C@H](O)CCC(C)=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](CC(C)C)NC(=O)[C@@]32C1=O	2356326434	XEUIJZSFKASMIJ-XXUVERENSA-N	518.720	3.213	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H](OC(=O)C=Cc4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3O	2356337174	RKQBXPZSTLHXPR-SDLVAFOTSA-N	636.694	3.400	0	1	KGAF	
CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@@H]5CNC(=O)C5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]21C	2356370351	OPFITZWERDSSIP-JIQCNCSDSA-N	761.994	3.001	0	1	KGAF	
COC(=O)[C@@]1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)CC[C@@]5(C(=O)O)CC[C@@]43C)[C@]2(C)C[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356385637	SQWIIRMYXCLTGU-ZVYWFSALSA-N	678.860	3.182	0	1	KGAF	
CC(=O)OC[C@]1(O)C[C@H](C=CC(C)=CC[C@@H]2O[C@H](C)[C@H](NC(=O)C=C[C@H](C)OC(C)=O)C[C@H]2C)O[C@@H](CC(=O)O)C1	2356427753	LPVOFIPXGVBXKO-KSWLXRRISA-N	579.687	3.002	0	1	KGAF	
CCCC(=O)O[C@H]1[C@H]2C[C@H](O)[C@@H]3C[C@H](C)[C@@H](CC=CC=C[C@@H](C)C[C@@H]4C[C@@H](O)C[C@H](C[C@@H](OC(=O)CCC)[C@@]1(O)C(=O)O2)O4)O3	2356585613	VTRLEAAMYYAHOD-SADUTILHSA-N	636.779	3.452	0	1	KGAF	
Cc1ccc2c(c1)[C@]1([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccccc34)C[C@@H]3C(=O)N[C@H](Cc4ccccc4)C(=O)N3[C@@H]1N2	2356723473	KHGFVCRXADLUMT-XFTQGTJGSA-N	678.793	3.358	0	1	KGAF	
CC[C@H](C)[C@H](O)C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@]3(C)[C@H](OC(C)=O)CC(=O)OC(C)(C)[C@@H]3C[C@@H]3O[C@]4([C@H](O)C[C@H](c5ccoc5)[C@@]14C)[C@@]32C	2356733081	UIIWYOJCIFBCRA-USOQOCTGSA-N	632.747	3.271	0	1	KGAF	
C[C@H](CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356858592	TVPOLIFUNGGLJS-GLVZONHASA-N	505.696	3.440	0	1	KGAF	
CCS(=O)(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1	22453881	PRVQAJVZMNEHKT-RTWAWAEBSA-N	563.742	3.129	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCCc1ccccc1)C(N)=O	26576114	YLJYGDFUDXKLEN-CPCREDONSA-N	718.804	3.055	0	1	KGAF	
CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H](C)CC	27525777	CLNVJQAYQULTSY-YOWRRBNZSA-N	529.719	3.302	0	1	KGAF	
CC(=O)n1cc(C[C@@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	29398527	NAPRVHFRCLJTHE-JWZGVHCRSA-N	730.866	3.373	0	1	KGAF	
CC1(C)N=C(N)N=C(N)N1c1ccc(OCCCCCCCOc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)cc1	29416805	YGIFSAYBZMQCMX-UHFFFAOYSA-N	562.723	3.466	0	1	KGAF	
CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)CCCCc1ccccc1	29568661	WBUCKVCCEFZDIU-HQQGYVGFSA-N	551.684	3.206	0	1	KGAF	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ccccc5F)CC4)ccc3OCC)nc12	44406393	MOHNNTDSKJHBJS-UHFFFAOYSA-N	554.648	3.325	0	1	KGAF	
CC(C)C[C@H]1CC(=O)NC(C)(C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1	49679108	PFENCIHWAXWJGC-RNXOBYDBSA-N	580.726	3.216	0	1	KGAF	
N=C(N)NCCCC[C@H](NC(=O)C(CN)(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)C(N)=O	49679835	RYTBJPOQYRRKES-NDEPHWFRSA-N	538.696	3.347	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N3CCC(N(C)C)CC3)cc(-c3ccccc3)n2)CC1	49762728	CQMFBEMJBKQMGN-NDEPHWFRSA-N	664.804	3.349	0	1	KGAF	
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCOCC3=O)c2)CCCCC1	58655573	HKSCWIPGCWNQID-IZZNHLLZSA-N	515.601	3.185	0	1	KGAF	
Cc1cccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccccc3)nn4CC(=O)NC[C@@H]3CCCO3)C2)c1	82200973	OSTOFFALHMUOEI-QFIPXVFZSA-N	525.609	3.194	0	1	KGAF	
COc1ccc(CCC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	95542059	AJVLLGWDFJYUDZ-FBBJYXRJSA-N	855.990	3.189	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC/C=C/c2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95548836	VFXKCDHSDHWYER-MXRYQNQUSA-N	707.906	3.042	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C	95680100	IKMKMJRWNOXTKZ-KYTVRQNUSA-N	573.691	3.366	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809505	CQTMRYBSHCQYHQ-ZRLASMASSA-N	675.812	3.408	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12	95818328	SUQKGVARFDJMIR-UMEGOILYSA-N	509.607	3.087	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95832548	VJLRAPUULLUHLH-QLVXXPONSA-N	633.764	3.405	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O	95834094	WEPIMXJLENMARA-GOHWNWGWSA-N	605.710	3.167	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95837466	WCIPZIUGQUIAMY-UYPAYLBCSA-N	655.195	3.215	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1	95900824	OKSBXXIUCLCGOM-GRTAZNFBSA-N	515.006	3.406	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1	95901428	WERZBRNJFLNQTM-HMISVTBFSA-N	530.577	3.411	0	1	KGAF	
NCCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1	104332395	SRDKIPSGWZMZIO-BVRKHOPBSA-N	583.733	3.228	0	1	KGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	104514033	PIRDJNDGFHIWFT-KRCBVYEFSA-N	590.721	3.144	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H]2C(=O)OCCOCCN2CCNCC2)cs1	104949162	AFIDTHHIYQKAGP-MHZLTWQESA-N	636.775	3.269	0	1	KGAF	
NC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc3c(c2)nc(Nc2ccc(F)cc2)n3CCN2CCOCC2)CC1	105223287	VQPLGRXQFKYYHC-BGYRXZFFSA-N	522.625	3.273	0	1	KGAF	
Cc1c(N2CCN(C[C@@H]3COc4ccccc4O3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	116973712	GDRJFVYUJABCEI-YWEHKCAJSA-N	603.670	3.307	0	1	KGAF	
C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@H](C)[C@@H]2C[C@@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C	169292266	FINYNECBRYBQJR-DEROWCLWSA-N	659.817	3.132	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1/C(C)=C\[C@@]23O[C@@]2(C[C@@H](C)[C@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C	169332398	JVXQNDJAWJPAFF-SVCVMZAESA-N	504.620	3.157	0	1	KGAF	
NC[C@@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@H](CN)c3ccccc3)s2)s1)c1ccccc1	169698042	ZYXVAVASAOBIJY-WOJBJXKFSA-N	550.714	3.317	0	1	KGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(N3CCC[C@@H]3N3CCC[C@@H]3OC(N)=O)cc1c2[Si](C)(C)C	195309959	CNJXYEMKAFQFEY-ZDQHWEPJSA-N	617.779	3.068	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@H]32)c2ccc(OCCO)cc21	205054168	RLWUTHUPHYRHHM-ZKYUUJBMSA-N	529.956	3.043	0	1	KGAF	
COc1cc(/C=C/C(=O)NCCCCN(CCCNC(C)=O)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O	206057632	WIGHPTFHXKHCHN-UTLPMFLDSA-N	539.629	3.093	0	1	KGAF	
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@](=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F	209628037	HVLXBRXXFNHWPD-XLENKDHPSA-N	628.570	3.472	0	1	KGAF	
CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	238777118	BHQKQQXWEXIQMI-PCQQEBMQSA-N	506.507	3.027	0	1	KGAF	
COc1cc2c(c(O)c1-c1c(OC)cc3c(c1O)C(=O)[C@@H]1[C@@H](C)O[C@@H](C)C[C@H]1[C@H]3O)C(=O)[C@@H]1[C@@H](C)O[C@@H](C)C[C@@]1(O)[C@H]2O	238778568	ROKFBJGGCFNGBG-LOOWBDPDSA-N	598.645	3.216	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@@H]5CC[C@@]6(C)C(=CC[C@@]7(O)[C@@H]6C[C@@H](O)[C@]6(C)[C@@H](C(C)=O)CC[C@]67O)C5)C[C@H]4OC)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O	255253015	OGRJAJSHHHYREO-MHROQUIKSA-N	927.135	3.202	0	1	KGAF	
C/C(=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	257542794	SLPPUMWTJMNBCW-IABJFCSJSA-N	638.883	3.296	0	1	KGAF	endogenous,in-man
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc(Cl)ccc4OC)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	299874506	BMTWAMTZGOWLFM-XLIONFOSSA-N	569.062	3.398	0	1	KGAF	
CN1CCC[C@@H]1COC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	299879253	KKYDWHPKYAQMEZ-IRLDBZIGSA-N	507.543	3.023	0	1	KGAF	
NCCCCN(C[C@H]1CN(S(=O)(=O)c2cc3ccccc3s2)CCN1)[C@H]1CCCc2cccnc21	473154908	MNNBALJLXVSZMB-GOTSBHOMSA-N	513.733	3.377	0	1	KGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1	586943575	FJTSOVSFZAPDLP-UHFFFAOYSA-N	512.922	3.496	0	1	KGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(CN6CCOCC6)cc5[nH]4)nc3n2)cn1	587131368	ZCVSFQGFBNMEFQ-UHFFFAOYSA-N	507.549	3.439	0	1	KGAF	
CCCOc1cc(Cl)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587286208	XUYYZCPALKMXCS-RHDLFITASA-N	645.057	3.088	0	1	KGAF	
CCCOc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCCC	587309366	SEQMSFAQSGEBRI-XJSBJYOESA-N	652.693	3.389	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)([C@@]1(O)CC[C@H]3[C@@H]4CCC5=CC(NOCC(=O)O)=CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)O2	587389757	LYSDUHCZIIGKSS-ACRMXRPFSA-N	582.694	3.038	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1	587744657	HXEFLGRMEFBKGJ-WBNWAKSLSA-N	514.307	3.376	0	1	KGAF	
CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@@H](C)Cc2cc(Br)c(F)cc21	587842452	DZOOTNCLBIKWIF-WHEQGISXSA-N	525.396	3.116	0	1	KGAF	
COc1ccc(C)c([C@@]2(CC(C)(C)C(=O)O)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1	962047274	UDSZMWUZCOSXQN-DMUKBKCISA-N	601.700	3.440	0	1	KGAF	
CCCCCNC(=O)[C@@H](CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCCNC(=N)N)C1=O)c1ccccc1	1772652865	XZBKTPOACPOERX-MJSOWUPRSA-N	613.807	3.482	0	1	KGAF	
CN1CCC=C[C@H](OCCN2CCOCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O	1857533573	GLFBDRXURSEZLP-AGSBVNFKSA-N	814.446	3.475	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=NC(=O)Cc3ccccc3)nc2O)[C@](C)(F)[C@@H]1O)Oc1ccccc1	1857743876	PATFHDPEJGEDBN-ZYBOREGFSA-N	646.609	3.379	0	1	KGAF	
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@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	2356441741	CPTSQJGFTGGYMW-UQNNFHNJSA-N	764.950	3.469	0	1	KGAF	
CC1(C)C[C@H](O)[C@@]2(C)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]2C1	2356465941	LZDLNKALIQKYDF-NFNXMVAMSA-N	636.867	3.255	0	1	KGAF	
CC(C)CCCCCCC[C@@H]1CC(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)O1	2356658570	XBIPNCBYIRUADC-JNDQOAPDSA-N	993.298	3.273	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(C=Cc3ccc(O)cc3)c3c(c2)O[C@@H](c2ccc(O)cc2)[C@H]3c2cc(O)cc(O)c2)[C@@H](O)[C@H](O)[C@H]1O	2356660814	NHYFNLFVNSLRES-UIAJUPTMSA-N	616.619	3.124	0	1	KGAF	
CSCC[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC1=O	2356683164	JJPVZVOERCOVBN-UNHORJANSA-N	902.128	3.312	0	1	KGAF	
CC=C(CO)C(=O)O[C@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCc1ccc(=N)[nH]c1	2356727973	VGBJIOZHXRCIDJ-NRUKRWIHSA-N	588.613	3.348	0	1	KGAF	
Cc1ccc(C)c(Cn2cc(C[C@@H](C)Nc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)c1	12405760	JCHGZFONHZXZCN-UXOUTIDUSA-N	595.704	3.387	0	1	KGAF	
COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(C(=N)N)cs1)C(c1ccccc1)c1ccccc1	27189815	LSPQMWDIHSJKDD-LADGPHEKSA-N	533.654	3.196	0	1	KGAF	
Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@H]1CC(O)=NS1(=O)=O	28977706	WKMAICJDDONBOR-LDVROUIZSA-N	706.840	3.388	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)CNC(=O)C[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)N(C)C1=O	49807498	RDSLDZYSJYJUKJ-MPPVSAIVSA-N	567.731	3.003	0	1	KGAF	
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCNC3=O)c2)CCCCC1	58538297	FKHMBXUPOKQOFP-LOSJGSFVSA-N	500.590	3.352	0	1	KGAF	
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	72112793	OZVBMTJYIDMWIL-IEBRIFOSSA-N	654.606	3.193	0	1	KGAF	
COCC(=O)NCC1CCN(c2nc(NCCc3ccc(OC)cc3)c3cc(OC)c(OC)cc3n2)CC1	82119378	BCZFGDYWSXAPPV-UHFFFAOYSA-N	523.634	3.289	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1	82214164	PBJQZEXILNVRMI-RRPNLBNLSA-N	518.610	3.112	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82236558	LGONEPDQWINGNX-GMAHTHKFSA-N	537.126	3.253	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1	95541914	PHGDNPOOFYBGFL-LOADDGGJSA-N	797.991	3.221	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1	95543664	WYFXWUPYXCJJHI-FXROQYGYSA-N	771.960	3.436	0	1	KGAF	
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCc3ccc(S(=O)(=O)NCCNC(=O)P(=O)(O)O)cc3)cc21	95556651	SSQRGAPIHKGWFP-UHFFFAOYSA-N	726.682	3.318	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCC1	95610232	CCRXOGOQFWDYFL-ROMSHIJZSA-N	790.012	3.039	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2	95735031	PGLSEMLPCXRKER-RPPIVITFSA-N	507.587	3.370	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95735506	ZKVMCHGVVVSISB-XMERXJNXSA-N	539.654	3.298	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95824098	DMUNWDRJYSJGNH-QLVXXPONSA-N	633.764	3.405	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1	95854249	SQFHAFIJNNOCTF-KABRZNFWSA-N	615.709	3.485	0	1	KGAF	
CN(c1ncccc1CNc1cccn2nc(Cc3ccc(OCCN4CCCC4)cc3)nc12)S(C)(=O)=O	96169647	HYHFHASHMYEFPP-UHFFFAOYSA-N	535.674	3.198	0	1	KGAF	
NCCCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	104349942	TXTSKKVWVHPGGQ-KYJUHHDHSA-N	571.722	3.182	0	1	KGAF	
CCCCOCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1	104959520	MVSYMQJLZHIWPG-NRFANRHFSA-N	552.719	3.076	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(F)c3)ncnc2cc1OCCNC(=O)CN(C)C	137823633	RIGSMDFVBGSWIZ-UHFFFAOYSA-N	531.386	3.456	0	1	KGAF	
CNC(=O)[C@H](C)NC(=O)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1	167853700	OXBPMUDBBYEFPW-SGTLLEGYSA-N	515.448	3.362	0	1	KGAF	
COc1cc2c(cc1OC)N(CCCN(C)C)C(=O)[C@H](CCCN1CCN(c3ccccc3)CC1)C2=O	169319148	MDNLKRICVQXDFD-HSZRJFAPSA-N	508.663	3.403	0	1	KGAF	
COc1cccc(CN2CCN[C@@H]([C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)C2=O)c1	169701584	LXVLCSGCXPGNLZ-FBCAFTLCSA-N	727.884	3.285	0	1	KGAF	
COCCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(CCN5CCOCC5)c4)cc2)CC3)n1	205270455	FHMWNSNIIZHZPJ-UHFFFAOYSA-N	580.697	3.425	0	1	KGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccc(OC4CCC4)nc3)CC2)C1	254132445	OUYAIIRDPFHAEM-MGFGWZDJSA-N	546.590	3.392	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4C[C@@H](OC(C)=O)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)C[C@H]2OC)O[C@H](C)[C@H]1O	255221241	JKWWXFVBXKLEJJ-MIKRFPNOSA-N	694.859	3.357	0	1	KGAF	
CCN1C[C@@]2(COC(=O)c3ccc(N4C(=O)C[C@H](C)C4=O)cc3)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@H](OC)[C@H]32)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2OC(=O)c1ccccc1	263638683	WMFKHWGJHAYWLJ-LZXTUXQRSA-N	772.892	3.246	0	1	KGAF	
CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)C=CC(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	299806380	HFPAZJMZLASUCD-ZVSKGJCGSA-N	752.851	3.483	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	299881713	OMMIPXQHSNPZRP-KODFZCBSSA-N	558.635	3.419	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(-n5cccn5)c(F)cc4[nH]3)cccc12	586936215	OKGMHHGTDMKRCI-HXUWFJFHSA-N	563.663	3.390	0	1	KGAF	
N[C@@H](N=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1	586942286	CGODUTGRYNWFCE-INIZCTEOSA-N	517.203	3.333	0	1	KGAF	
C[C@@H](Oc1cccc(C(F)(F)F)c1)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288081	DRXJTXCCJNXFNO-RJCYRQCSSA-N	648.583	3.141	0	1	KGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587293331	FLVLLVHURZEKAT-QCFFNCGBSA-N	669.683	3.006	0	1	KGAF	
COc1ccc([C@]2([C@H]3CCCN3C(=O)OC(C)(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587298793	CFIOZBUGVSGIHE-JNYUWYHOSA-N	721.756	3.200	0	1	KGAF	
Cc1ccc(S(=O)(=O)n2ccc([C@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587318839	IUUSNJRFLAHPKJ-ZIUMCXRESA-N	741.771	3.187	0	1	KGAF	
CCOC(=O)CCOCCCOCCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1	587567359	GYTDFWDKMWOPCZ-UHFFFAOYSA-N	585.683	3.081	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)C[C@@H](O)CN)C(=O)N1CCC2(C=Cc3ccccc32)CC1	1772584965	KFNLAMBAVHFREF-ZVYONWCNSA-N	552.760	3.269	0	1	KGAF	
CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C	1857627062	KNWLTQIEQCDNSD-PUHABZHSSA-N	534.701	3.379	0	1	KGAF	
CCCC(=O)NCCCC[C@@H]1NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC1=O	2356335250	WURSEHDWECCEJW-IIHXCISXSA-N	982.322	3.458	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@](O)(C[C@H](CCC(C)C)[C@@H]5CCC[C@@]54O)[C@@H](O)[C@@H]3O)c2c1O	2356365690	QEWKRAYNTLUYEO-PENBCXOLSA-N	572.651	3.299	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](O)[C@]3(C)[C@H](C(C)=O)CC[C@@]43O)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@H](C)O1	2356532545	OGRJAJSHHHYREO-BOKQXCIKSA-N	927.135	3.202	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2CC3=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@]5(CC[C@@H]4[C@]3(C)C[C@@H]2O)[C@H]67)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@H](C)O2)[C@@H](C)O1	2356560643	YXLVNOKXFPNDMG-QQSXCKAVSA-N	778.933	3.232	0	1	KGAF	
COc1cc(C[C@H](CO)[C@H](O)C[C@@H](CCc2ccc(O)c(OC3CCCCC3)c2)OCO)cc(OCO)c1O	2356573870	CWOCGZQEOFTZSV-GZGNHOFSSA-N	550.645	3.016	0	1	KGAF	
CC=C(CCNC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)CC2=CCNC(N)=C2C2=CCC4=C2[C@H](CC2=CN[C@H](N)C=C2C4)[C@@]1(C)O3	2356831997	HYXSXYJRHOGHGV-FCAJOFSLSA-N	707.828	3.143	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)NCc4ccccc4)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(O)C2)cc1	72120513	BKDGCNPZUMUDNB-URLMMPGGSA-N	618.709	3.018	0	3	KGAF	
CCNC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5ccc6c(c5)OCO6)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O	199739176	MAYSZCSBQRYZOD-HOOUFKQNSA-N	504.587	3.420	0	3	KGAF	
CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21	777713	DHXKREUJERZSRN-QFQXNSOFSA-N	535.689	3.413	0	1	KGAF	
CC(C)[C@H](NC(=O)CCc1cccnc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C	14294222	RIFPETVBRXWFIT-IHPCNDPISA-N	548.553	3.054	0	1	KGAF	
CC(C)(C)NC(=O)N(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	26292641	DEBMANAPOANQRD-CHQNGUEUSA-N	638.769	3.307	0	1	KGAF	
CC(C)OC(=O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12	26651786	NQXSBCTYTMQGGJ-BSRAHXRFSA-N	689.854	3.466	0	1	KGAF	
CS(=O)(=O)N1CCN(Cc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)CC1	29207294	LKKMVYSYKRAUDR-UHFFFAOYSA-N	552.653	3.271	0	1	KGAF	
O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1ccco1	29344243	JQIPRTCIAOGEKB-PXDATVDWSA-N	569.511	3.074	0	1	KGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)c4ccccc4)CC3)s2)cc1	49881512	SNWCXQPNOQQJPW-HSZRJFAPSA-N	550.680	3.256	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1	64726032	ICZPJFGVMHFQHA-WDDWZANVSA-N	512.654	3.219	0	1	KGAF	
Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N4CCC[C@H](CO)C4)c3)c2c1	66074083	ZIHYVPFFLXVPAO-PMACEKPBSA-N	525.675	3.061	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1	82198745	QABCTGUAJDKWJO-RBBKRZOGSA-N	530.618	3.446	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95608827	CPUSLIQWJPPCAC-FMXJNFQDSA-N	798.933	3.342	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O	95861574	VMAGSIYNIDXVES-JLHGSKIFSA-N	507.678	3.111	0	1	KGAF	
Oc1ccc([C@H]2Oc3c(c(O)cc4c3[C@@H]3c5c(O)cc(O)cc5O[C@](c5ccc(O)cc5)(O4)[C@H]3O)C[C@@H]2O)cc1	96933300	LQRHGTVFFPMWCG-VCFSXNJSSA-N	544.512	3.382	0	1	KGAF	
COc1cccc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC	104480745	PXSVJUFWRLUXRX-CLJLJLNGSA-N	561.635	3.433	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)[C@H](O)c3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104607643	UTYDUDSENYHSIS-CLFWOEFHSA-N	575.662	3.346	0	1	KGAF	
COc1cc(O)c2c(c1)/C=C\CC(=O)NCCCOCCCCOCCCNC(=O)CCC[C@H](C)OC2=O	141331580	JZJMTLSQQCQJNT-PNWMKBJFSA-N	534.650	3.359	0	1	KGAF	
Cn1ccc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc2C(N)=O)n1	143363629	FULDDBKJNGHNHW-UHFFFAOYSA-N	530.564	3.076	0	1	KGAF	
CCCCC[C@@H]1CC[C@@H](NC)C[C@H]1OC[C@@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@@]31CN(C(=N)NC)C=C[C@@H]1CNCCO	150342088	OEOWYGBRKIQEJV-XMPFHZAGSA-N	629.887	3.460	0	1	KGAF	biogenic,in-vitro
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21	165595533	LGCUWBSEZDUBSH-RRPNLBNLSA-N	650.839	3.391	0	1	KGAF	
CNC(=O)[C@H](C)NC(=O)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1	167853912	OXBPMUDBBYEFPW-KPZWWZAWSA-N	515.448	3.362	0	1	KGAF	
CC(C)[C@H](NC(=O)c1cnc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1)C(=O)O	169326274	QYBRLCGXOGUNHW-IRLDBZIGSA-N	563.698	3.457	0	1	KGAF	
CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	169364136	YAWDIXVIMRZNCX-ZKFCPELASA-N	752.851	3.483	0	1	KGAF	
C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C(F)(F)F)c1	220883612	CJDXCNMXBFZNDX-VIFPVBQESA-N	501.860	3.452	0	1	KGAF	
CO[C@@H]1C[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(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)c5ccccc5)[C@]5(C)[C@](O)([C@H](C)O)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O	255219461	IGPQJJFEKKAFBQ-TZBAZUIVSA-N	905.088	3.439	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	299804999	FIJISNNFRZGICM-ZHPJMZQKSA-N	805.915	3.076	0	1	KGAF	
CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)nc3)nc2Oc2c(F)cccc21	299825618	MDMKCVXYKPOLIM-NRFANRHFSA-N	519.533	3.214	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	299885850	WDPPQEJFZLZMCJ-AAIMPIBUSA-N	535.110	3.029	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c(S)nc(S)nc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586910720	PQMLQONPIXQGHF-QRIALXFFSA-N	602.779	3.328	0	1	KGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1	586944860	YXPOOAOTVABPAL-UHFFFAOYSA-N	532.066	3.006	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)nccc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203603	FTDWORAKWYBUOR-FMISHOMQSA-N	546.628	3.288	0	1	KGAF	
CC[C@]1(CCc2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284473	YMVFRQSTZPXWON-JQEKMVKZSA-N	657.510	3.440	0	1	KGAF	
COc1ccc([C@@]2(c3nccc4cc(OC)c(OC)cc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587301808	KKTQRYCIAINODY-CHTNASIDSA-N	769.756	3.422	0	1	KGAF	
COC(=O)C(=O)C[C@@]1(c2ccc(N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587595125	OTWGQMAPARTSED-YWEHKCAJSA-N	503.507	3.218	0	1	KGAF	
CCCN[C@@H]1NCC[C@@H](C(=O)OCC)[C@]12c1cc(OC)c(OC)cc1CCN2C(=O)C(=O)c1c[nH]c2ccccc12	963804890	BJOAOZFSROSUCQ-VHCCWIOHSA-N	562.667	3.146	0	1	KGAF	
CCN1C[C@@H]2CN(C(=O)Cn3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1	1772576443	XFVZTQBKTBZAMP-HZPDHXFCSA-N	600.030	3.092	0	1	KGAF	
COc1ccc(C(=O)N[C@@H](Cc2cccs2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)nc1	1857595690	FYRGZUDOECBKEF-NRFANRHFSA-N	516.645	3.208	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](OC[C@@H]2C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@@H]3C(C)C)OC[C@@H](OC(C)=O)[C@H]1O	2356306269	JFNWNVUKAJIEAJ-IEWNTMKRSA-N	686.799	3.241	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](C[C@@H]6[C@H]([C@H](CC[C@H](N)O)c7cnc[nH]7)NC(=O)C67CCCC7)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	2356372868	NWZBCHHPMXZSIK-GPVPJSIHSA-N	941.217	3.468	0	1	KGAF	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H]2OC(=O)CC[C@@]12OC(=O)c1ccccc1	2356406842	HXUOSHVQEFQFEB-MXSWPKEDSA-N	814.834	3.459	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C(C)(C)O)O[C@@H]3C[C@H]4[C@@H]5[C@H](O)C=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@]1(C)O2	2356458574	PQPVNZKBIQOQRQ-JLKOCWLRSA-N	504.664	3.484	0	1	KGAF	
CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)C(=O)[C@H](OC(C)=O)[C@@H]1[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]12C	2356549248	WJSWULVNRNZNEC-JLPUJWCUSA-N	538.634	3.315	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356558872	OMVRKRVDDRUXPW-QHXYIEHISA-N	500.684	3.183	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[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]1O	2356699668	CSWJVXFPTUMTKL-OQSNFCRYSA-N	823.030	3.453	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@@H](O)[C@]2(COC(C)=O)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356745372	VEFSVJGWJQPWFS-HNVVKIFTSA-N	806.987	3.031	0	1	KGAF	
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)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1	2356773315	WNRDHIDWADTLIO-POTZYNHPSA-N	634.851	3.463	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H](CCSC)NC1=O)C(=O)O	2356862008	UVYPXLQJIYVPPA-JIXSPUCLSA-N	900.178	3.212	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	61947359	OVHINVBMPIPKPN-WZOHSFFVSA-N	510.635	3.138	0	3	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc3c(c2)OCO3)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	24531979	BJZTWVIYUGVEFV-OQOOGSQVSA-N	656.824	3.201	0	1	KGAF	in-vitro
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)SC1CCCC1	26672503	XOBWPCMQMSVYSJ-SHZDRPCSSA-N	588.771	3.384	0	1	KGAF	
CCCCCNC(=O)C(F)(F)C(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O	28756307	HCFCPJNPHOFKAO-HSZRJFAPSA-N	553.610	3.039	0	1	KGAF	
CC(C)[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C	29551423	NHKRTKXHFNNNPO-KURKYZTESA-N	502.509	3.235	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(=O)c2c[nH]c3ccccc23)NC1=O	36350343	OHZAUIQSIDAXOV-MBHAOSHPSA-N	607.752	3.175	0	1	KGAF	
CC(C)[C@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1	45495786	AVDLGJXOQJRKPV-RDGATRHJSA-N	521.489	3.408	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(Cc2ccc(O)cc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49793709	SKWPDRCOKUQDMQ-LFGITCQGSA-N	637.822	3.174	0	1	KGAF	
COC(=O)[C@H]1CCCN1c1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1	71281601	IOPQXYNSFXKHRF-HSZRJFAPSA-N	558.615	3.290	0	1	KGAF	
COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nn1	72131673	VNYKIMCXTZXANC-NRFANRHFSA-N	663.553	3.256	0	1	KGAF	
CN1CCc2nc(C(=O)Nc3cc(-c4nnn[nH]4)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1	73386131	YXCUTHJYEPRPLV-UHFFFAOYSA-N	515.024	3.208	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)COc4cccc5ccccc45)CC3)nc(NC[C@H](C)O)c2cc1OC	82118372	OJEKXZQRXUGWGL-IBGZPJMESA-N	531.613	3.321	0	1	KGAF	
CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1	82143772	AEEDRGKZVXRTOQ-AZUAARDMSA-N	525.650	3.489	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198140	PMVRBOZFQZJHLS-RAVGUYNFSA-N	537.657	3.424	0	1	KGAF	
CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)CC(=O)O	84403302	MGTZNGICWXYDPR-VEXUSMLFSA-N	527.666	3.175	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[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]2N(C3CN(Cc4c(O)cnc5ncccc45)C3)C(=O)O[C@]12C	95536924	KNDXCMQNZXPRGV-UIPKLHSNSA-N	811.974	3.069	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)C3CC3)cc2C1=O	95848187	QYYXGHRGMRCFCC-LEHBWIKQSA-N	538.601	3.148	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95859947	FRMOMYIPMMJEFV-GLDPYIMESA-N	623.775	3.098	0	1	KGAF	
CC(=O)OC[C@]12CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@@H](O)[C@H](OC(C)=O)[C@@H]2[C@]1(C)CC[C@H](C(C)(C)O)O1	95909738	MTUVNDNQOWCQSL-JYXUTFFHSA-N	722.913	3.014	0	1	KGAF	
CC(C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H]([C@@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C	95918576	YCOHIMQJGPGODE-DKFQOSSKSA-N	584.717	3.067	0	1	KGAF	biogenic,in-vitro
O=C(Cn1c(-c2c[nH]c3ccccc23)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1	101403857	QYVWOXVNPNIQLN-UHFFFAOYSA-N	515.614	3.172	0	1	KGAF	
CO/C=C(/C(=O)OC)c1ccccc1Cn1c(C)nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c1=O	103289593	RAWNSTFPUCWFHM-FOWTUZBSSA-N	541.413	3.229	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104351847	FRMIJUADHAQATH-IZLXSDGUSA-N	544.652	3.168	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621236	VYJYNJMUPFWQAB-SVBPBHIXSA-N	591.661	3.441	0	1	KGAF	
CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137567497	MSCFNKSCICLARF-JXKABULSSA-N	530.724	3.099	0	1	KGAF	
Cc1ccc(-n2nc(C3CCN([S@@](=O)c4cn(C)cn4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1	143379659	ITTYFMLZDOANNM-KXQOOQHDSA-N	529.630	3.111	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccco2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169360300	UCLXBYBARUOWKB-MHHARFCSSA-N	843.879	3.329	0	1	KGAF	
CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	195361527	FEGXOTHIJLNQEW-RSFIMODHSA-N	552.716	3.211	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(C(F)(F)F)c2)[C@H](N)CC3)c1	199978387	XKYMEOJCQGGMAS-FCHUYYIVSA-N	508.566	3.396	0	1	KGAF	
CN(CCN1CCOCC1)C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1	207322861	POTWKBSEXXXITA-OAHLLOKOSA-N	524.672	3.233	0	1	KGAF	
CC(C)[C@@H]1NC(=O)CCC/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O	210269761	BQEAOERYMQZQTN-YNUKXHTMSA-N	549.672	3.177	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	253856343	YGRHVRGPDQTMER-DISQZYSSSA-N	803.088	3.071	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](O)[C@]4(C)[C@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1	255253020	OGRJAJSHHHYREO-RLIJSDOQSA-N	927.135	3.202	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1	299873699	AEMZPNWFJIVQMB-DSNGMDLFSA-N	516.598	3.187	0	1	KGAF	
COC(=O)c1cc(Br)c2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1	586938502	WELBXFQBKHAZDM-HNNXBMFYSA-N	564.867	3.220	0	1	KGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)nc1-2	587203769	TXNBCHMBIZCHAW-HXUWFJFHSA-N	581.568	3.408	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@@H](c4ccc(F)cc4)Nc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291717	BAITYXQYSZCUNY-KDQOOMKDSA-N	657.647	3.487	0	1	KGAF	
COc1ccc(-c2nc3c(C)cccn3c2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587301438	HFYKNOBWCRXNNM-AGYHYTRTSA-N	682.682	3.269	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)c1cn(Cc2ccccc2)c(=O)n(Cc2ccc(F)cc2)c1=O	961949180	IRASFMKXQJVBPR-CRWZQZBNSA-N	703.771	3.201	0	1	KGAF	
COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](C(=O)O)(c2cc(S(N)(=O)=O)cn2C)N1C(=O)OCC1c2ccccc2-c2ccccc21	963366467	LSKLEWCPVAXRDM-UCGGBYDDSA-N	631.663	3.055	0	1	KGAF	
COc1ccc(C(=O)N2CCc3sc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cc3C2)cc1	1857587412	YRCZGYLFWHZBPI-QHCPKHFHSA-N	505.640	3.104	0	1	KGAF	
O=c1n(-c2ccc(C(F)(F)[C@](O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cnn1CCC1CCCCC1	1857644366	NUJMMUFYVUAINO-DEOSSOPVSA-N	546.529	3.344	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](c3nc5cnccc5[nH]3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	1857654610	HGXXDXOEZWVBCB-QQOSJILYSA-N	501.495	3.476	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ncc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1	1911585589	UBEDVYQCZLRMDX-UHFFFAOYSA-N	557.606	3.333	0	1	KGAF	
CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@@H]5CNC(=O)C5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]3(C)[C@]21C	2356370350	OPFITZWERDSSIP-DCCZHPIGSA-N	761.994	3.001	0	1	KGAF	
CO[C@@H]1C=CC=C(C)C(=O)Nc2cc(O)cc(c2O)[C@H](OC)[C@H](C)C[C@H](O)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(=N)O	2356598024	CCESUXMPGRBGBI-JQEYAWLHSA-N	548.633	3.463	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)Cc2cn(c3ccccc23)[C@]23C[C@@H](NC1=O)C(=O)N1[C@H]2N(C(=O)[C@H]1Cc1ccccc1)c1ccccc13	2356783695	LYSCUZOEWWYEAH-GFEONOIASA-N	849.005	3.046	0	1	KGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)C=C3C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356829760	JBSAJUKEYAEBHR-DWMUKFKASA-N	570.635	3.224	0	1	KGAF	
COc1ccc(CCN[C@@](C)(CCCCC(=O)O)c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC	205857569	BQOLQXJIKKCAFO-SANMLTNESA-N	511.579	3.143	0	3	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1	4229598	AGWPAPXUVHOTRA-FTJBHMTQSA-N	508.663	3.188	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1	14942898	RWJPHGJNZTXMGR-LHNRFUMQSA-N	515.695	3.269	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NOC(C)(C)C	26577767	OOJBKLRMRPRKSA-GOTSBHOMSA-N	511.619	3.470	0	1	KGAF	
O=C1CC[C@@H](N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)C(=O)N1	26834234	BVMIOUFDYNWJLG-GSVOUGTGSA-N	573.817	3.138	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2ccccc2s1)C1CCC(N)CC1	28113453	OLRAXPHQDQSAAM-WEFMCYAASA-N	547.725	3.303	0	1	KGAF	
Cc1cc(COc2ccc(C(=O)NC[C@]3(NC(=O)OC(C)(C)C)C(=O)NC(=O)N=C3O)cc2)c2ccccc2n1	28892577	CLZKGFRECSRANT-UHFFFAOYSA-N	547.568	3.322	0	1	KGAF	
N[C@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1	29486123	AANYKQZXVMXUEA-YADHBBJMSA-N	613.133	3.069	0	1	KGAF	
OC[C@@H]1O[C@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O	36272549	WDXRABFGXOYHAL-RRYSNUMESA-N	538.608	3.425	0	1	KGAF	
COC(=O)C(C)(C)[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	43014335	SMPLMPJVQOYTOJ-CFQHJMILSA-N	544.612	3.379	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4o3)sc2C1	49756427	OXDWZBAYLRPOQJ-UCLAIMLFSA-N	544.077	3.316	0	1	KGAF	
COc1cc([C@@H]2c3c(cc4c(c3OC)OCO4)C[C@@H](COC(C)=O)[C@H]2COC(C)=O)cc(OC)c1O	71316130	CVKBCUSNCVHWLY-SVMVAKDDSA-N	502.516	3.193	0	1	KGAF	
COc1ccc(Nc2nc3cc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)ccc3n2C2CCCC2)c(OC)c1	82191329	UUBXDKWUQNJHDT-IBGZPJMESA-N	509.563	3.361	0	1	KGAF	
O=C(NCC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCOc1ccccc1)OCc1ccccc1	82193251	ZCJIFPAOVQBLKE-RRPNLBNLSA-N	531.609	3.294	0	1	KGAF	
N=C(N)c1ccc2sc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)N5CCN(C(=O)c6cc7cc(C(=N)N)ccc7s6)CC5)cc4)CC3)cc2c1	95546307	ALVVXKNOSDJRDJ-UHFFFAOYSA-N	766.906	3.411	0	1	KGAF	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@H](C)CO2	95693128	QTXSGNVPDCTZEW-RZQQEMMASA-N	509.591	3.207	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1ccc2ccccc2c1	95818556	JATGFWCPGFHVCF-RLSLOFABSA-N	509.607	3.087	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@@H](C)O2	95846878	HWNPXKMEKYPYHZ-IDIXZGLXSA-N	636.816	3.066	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95848289	BUMIYGCBXGWVRL-GGJMMHKRSA-N	617.746	3.037	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC2CC2)O3)cc1	95859484	AMGARPWWDIXOQR-UNVFRBQDSA-N	515.676	3.358	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2	104340086	YETWDBVSGNLLAO-FQLXRVMXSA-N	600.716	3.159	0	1	KGAF	
O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccc(O)cc1	104365191	XTJIQLPOHQLMNY-NJTBCWBZSA-N	567.086	3.225	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548507	BQIRUEMGJBCSKD-SXOMAYOGSA-N	555.672	3.465	0	1	KGAF	
COc1cnc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4=O)cc3)cc2F)nc1N1CCOCC1	118304879	IUGOJEIWTFJEMT-UHFFFAOYSA-N	522.537	3.135	0	1	KGAF	
COc1cc2nc(-c3ncsc3N3CCN(C(=O)Cn4cnc5cccnc54)[C@H](C)C3)[nH]c2cc1OC	143740347	XSALNAYQWZVULN-OAHLLOKOSA-N	518.603	3.186	0	1	KGAF	
Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(-c2cnc3c(NS(=O)(=O)c4c(C)nn(C)c4Cl)n[nH]c3n2)cc1	148919893	IGPTXARXZZFPEN-UHFFFAOYSA-N	611.497	3.012	0	1	KGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@](O)(c3nccs3)CC2)C1	149139402	FCRCLSDNFGBESZ-CIEDQVTBSA-N	506.554	3.148	0	1	KGAF	
CN1C(=O)CC[C@H]1c1cc2[nH]c(-c3ccc(C(=O)NCCC(=O)O)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1	209676038	QOZCKIUIQZJKPF-QHCPKHFHSA-N	577.619	3.319	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccoc4)[C@]2(COC(C)=O)[C@H]1OC(=O)c1ccoc1)[C@H]3O	238742238	IGOWTIHQFFJVII-LHEBDDKOSA-N	632.659	3.214	0	1	KGAF	
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(O)cc2CCN1O[C@]1(C)OC[C@@H](O)[C@@H](O)[C@@H]1O	238752323	CKIJLHKLOAUUBM-FIHWTREXSA-N	628.763	3.114	0	1	KGAF	
CN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C	238755821	JMMKFLCVYVBTCD-JOEYOACFSA-N	617.791	3.028	0	1	KGAF	
COC(=O)C[C@H]1[C@@]2(C)C[C@]34O[C@@]5(C)O[C@@]6(CC[C@]7(C)[C@H]8[C@](C(=O)C(C)C)(C(=O)O[C@H]([C@@]3(O)[C@H]2O)[C@]86O5)c2occc2[C@@H]7OC(=O)C(C)C)[C@]14C	255238547	MVYRDFZAQWSHBM-XNICPILFSA-N	698.762	3.020	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](Cc1ccccc1)C(=O)N2	299887635	ZEIODLFJEUGKAX-RTVRTQBESA-N	530.669	3.174	0	1	KGAF	
CC(=O)OCON[N+](=O)N1CCC[C@H]1C(=O)OCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1	377812855	DRCSHDKWTUVMSP-QFIPXVFZSA-N	626.590	3.120	0	1	KGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(I)c3[nH]2)C(C)C)cc1	586933749	XEPBMOCCIJIYAV-GOSISDBHSA-N	526.400	3.479	0	1	KGAF	
COC(=O)c1cc(Br)c2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1	586938503	WELBXFQBKHAZDM-OAHLLOKOSA-N	564.867	3.220	0	1	KGAF	
O=C(CSCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)Nc1ccc(C(F)(F)F)cc1	587114760	YKRRBMNOVXRWTR-UHFFFAOYSA-N	521.565	3.204	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc4cc(Br)ccc4o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287282	SKOHFBABTAQVSK-VYXARDAWSA-N	641.423	3.146	0	1	KGAF	
C[C@@]1(c2cc3cc(Cl)ccc3o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287785	ZIQDFPDPQBJAAD-AWPCJQOBSA-N	610.999	3.211	0	1	KGAF	
Cc1ccc(-n2nc(C)c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2Cl)c(C)c1	587290689	KUSKDCXRWBRARF-HOPFLHDYSA-N	665.095	3.402	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2F)([C@H]2C[C@H]4CC[C@H]2C4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292463	BOZHXQNOTCNGRK-UESCSJANSA-N	634.653	3.367	0	1	KGAF	
Cc1ccc2oc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(C)c2c1	587315612	NHHYFSHBEOUCLV-JIZRIQEDSA-N	590.581	3.000	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(C)C	587331691	QNZZCWZDOVMELT-KOAGWANKSA-N	896.894	3.083	0	1	KGAF	
CCOc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O	653813197	TYURBSBSKJOJHD-WWUMMRACSA-N	510.495	3.056	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2nc3ccccc3[nH]2)CC1	653830116	KWYQNXGTJIRKHC-QFQXNSOFSA-N	540.709	3.219	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(C)[C@@H](C)Oc1cccc(F)c1	961951992	OASFAIPGVWFAJR-NFARXNEVSA-N	533.600	3.200	0	1	KGAF	
CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@@]12NC[C@H]1CC(=O)N(C)c3cccc2c31	963035065	WGIFWGCRZDOBNT-CMUQXYLSSA-N	540.620	3.302	0	1	KGAF	
O=C(c1n[nH]c2c1CN(C(=O)N1CCNCC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1	1772601994	RKXFRRIIBPDSGE-UHFFFAOYSA-N	512.483	3.067	0	1	KGAF	
CC(C)OC(=O)NC1CCN(c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@H]5OC[C@H]6O)nc4cc3Cl)cc2)CC1	1772628592	MKJXKJYNLHSTCB-KOVSNXQUSA-N	558.035	3.288	0	1	KGAF	
C[C@@H]1c2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2CCN1S(C)(=O)=O	1772642861	WFSTYLJLIRNPTM-CYBMUJFWSA-N	517.549	3.358	0	1	KGAF	
C[C@@H]1CCC[C@@H](OC(=O)[C@@]2(CCC(=O)O)OC(=O)C(O)=C2c2ccccc2)CC(=O)Cc2cc(O)cc(O)c2C(=O)O1	2356324725	UCDWMSCIASSXFW-VZTUKOKBSA-N	582.558	3.370	0	1	KGAF	
CO[C@H]1C[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]4[C@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@@H]7[C@@H]6CC[C@]6(C)[C@H](C(C)=O)[C@H](O)[C@H](O)[C@@]76O)C5)C[C@@H]4OC)O[C@@H]3C)C[C@@H]2OC)O[C@@H](C)[C@H]1O	2356456079	QYFYMPLPVFIHAB-GEHHFDJPSA-N	929.151	3.138	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@@H]5C[C@@H](OC(C)=O)[C@]5(C)[C@@](O)(C(C)=O)CC[C@@]65O)C4)C[C@@H]3OC)O[C@@H]2C)O[C@H](C)[C@@H]1O	2356474378	PAABVAWCESRSCC-DVTORJEXSA-N	825.002	3.238	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	2356498807	JRJAIEUKNMBXJY-OGYUUSCHSA-N	736.940	3.274	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC1=O	2356506148	CUHMGYUCSLAKPK-VBHKXJGRSA-N	600.801	3.230	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@@]34CCC5=C[C@H]([C@@H]6CC(=O)N[C@@H]6[C@H](CCCN)c6cnc[nH]6)[C@@H]6[C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)[C@](C)(CO)[C@@H]7CC[C@]3(C)[C@@]5(CC=C4[C@H]2C1)[C@@]67C	2356659771	RJCXZNWXYLJPGB-DILSZMTQSA-N	907.159	3.289	0	1	KGAF	
CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)CC(=O)O1	2356742099	RJLGVVVYCIMPMK-BESOBPCVSA-N	609.782	3.340	0	1	KGAF	
CC[C@H](CO)CC[C@@H](C[C@H](CCc1cc(OC)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)OC(C)=O	2356810341	OPCRVFFACPREKW-VJBMBRPKSA-N	503.616	3.334	0	1	KGAF	
COCCNC(=S)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5ccccc5)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O	199738457	JNTYYYOHVGWAIK-NSXWQBIQSA-N	506.672	3.483	0	3	KGAF	
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	256073296	MYEJFUXQJGHEQK-KRSBFZQJSA-N	530.658	3.014	0	3	KGAF	in-vitro
Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2	755885	JCPSMQWPUAIAAC-FTJBHMTQSA-N	520.674	3.172	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(F)F)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1	26489914	CLLUELOOOLMHGM-ZXSVIEFPSA-N	718.843	3.006	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C[S@](=O)c1ccc2ccccc2c1)NS(C)(=O)=O)C(=O)NC(C)(C)C	26740774	OXGKMNBMJKSNRS-KFEFBBAKSA-N	658.887	3.420	0	1	KGAF	
CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccccc1)C2	28863556	PMLQGDADHNUPJW-UHFFFAOYSA-N	545.634	3.464	0	1	KGAF	
CN(C)CCN(C)C(=O)CN([C@H]1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1	29125641	BWBZOJZMAGJALC-DEOSSOPVSA-N	675.208	3.446	0	1	KGAF	
COc1cc(F)c2ncc(Cl)c([C@H](O)CN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1	38855508	ZBYBPESOOVECRJ-HXUWFJFHSA-N	515.973	3.049	0	1	KGAF	
CS(=O)(=O)c1ccc([C@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1	40567785	WDQQGNUJUAWECX-NLJOTIRTSA-N	500.636	3.355	0	1	KGAF	
COc1cc(C(C)C)c(Oc2cnc(NCCN3CCC(O)CC3)nc2N)cc1I	45506528	QIUGFNUDQJFIFZ-UHFFFAOYSA-N	527.407	3.456	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@H](CSCc2ccccc2)NC(=O)c2coc(-c3cccs3)n2)CC1	82084613	YYVHRHMWPCZWEO-QFIPXVFZSA-N	527.716	3.189	0	1	KGAF	
C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)N2CCCC2)[C@H]1OC(=O)N1CCCC1	84619072	ZPLPCCUHBNARMU-APXYOUHJSA-N	626.615	3.263	0	1	KGAF	
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@H]2COCCN2)c1	95583662	BRKCAVQLAJCUTK-GOSISDBHSA-N	576.100	3.214	0	1	KGAF	
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	95703463	QTNBYNGHMARMRP-GNMOFYLKSA-N	532.703	3.489	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95846317	XCPQPKOGNKSDIP-DYRZZGSRSA-N	519.646	3.333	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O	95854063	IYGBQUVMLPQVEK-RNHFSVANSA-N	538.645	3.436	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2	95901235	SYKSVSITXQFCEU-ZTUCRWOVSA-N	523.586	3.180	0	1	KGAF	
C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2[C@@H]3CC[C@@H]2COC3)n1	101336059	CKBQNLZZMPQJMA-SACAOSOOSA-N	615.739	3.067	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621313	PRXNHPVTFNYUDH-FXVJXKIMSA-N	610.708	3.233	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3ccc(C4=NNC(=O)C[C@@H]4C)cc3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OC	144773245	OZUHZRXDNSSAMN-MTNREXPMSA-N	529.597	3.331	0	1	KGAF	
CO[C@@H]1[C@@H](OC)[C@H](O[C@H]2[C@H](OC)[C@H](O[C@@H]3C[C@@H]4CC(=O)[C@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/C=C/C=C/C(C)C)OC(=O)C[C@H](O4)[C@@H]3C)OC[C@H]2O)O[C@H](C)[C@H]1O	255209416	FLFDPQVUVKEGKK-AMBFOLNQSA-N	810.975	3.157	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)cc1[C@H](NC(C)=O)CC2	504366748	HYDOOMBTEANNNQ-JLRUASKGSA-N	614.699	3.083	0	1	KGAF	biogenic
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(-n5cccn5)c(F)cc4[nH]3)cccc12	586936209	OKGMHHGTDMKRCI-FQEVSTJZSA-N	563.663	3.390	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1	587045728	MOUZSGFDAMGWOT-UEMWQVMZSA-N	755.935	3.278	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CC2CC2)(c2ccc(Cl)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285723	MPURIBGHXGIJEQ-YRVPZOQWSA-N	611.043	3.245	0	1	KGAF	
CN(C)/C=C\[C@@]1(c2ccc(Cl)cc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285969	OCTXOIYPQWJZRG-CPLSRVDPSA-N	660.503	3.174	0	1	KGAF	
CCCCCC[C@H]1CCC[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587311325	CJSYNBWLRVBDLW-NRUBDIIUSA-N	584.662	3.405	0	1	KGAF	
C[C@@]1(c2ccc(Cc3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311966	YJZZPKZTYHJKDV-CBECFOCPSA-N	626.658	3.402	0	1	KGAF	
Cc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc12	587312707	QSBJRCGNDAOHND-NSBDNBHFSA-N	586.593	3.099	0	1	KGAF	
CCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(CCOC)CC1	621429348	LPFRAXVPBHGMDQ-RSJBZMPCSA-N	533.735	3.246	0	1	KGAF	
CCn1cc([C@@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c2cc(OC)ccc21	961789702	UPZYQSMKKGRIPH-BKHJTQGXSA-N	554.647	3.451	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2C1(c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1	961947140	DTQSDILBAHYNTC-KYJUHHDHSA-N	621.646	3.067	0	1	KGAF	
CC(C)c1nn(C)c2c1[C@]1(C=C[C@@]3(C)C(=C1)CC[C@@H]1[C@H]4C[C@@H](C)[C@@](O)(C(=O)CO)[C@]4(C)C[C@H](O)[C@]13Cl)NCC2	962904083	BEAITSBFDOAQML-JVLUNWJWSA-N	558.163	3.494	0	1	KGAF	
C[C@]1(CCc2cccc(O)c2)Oc2cc3oc([C@@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O	2356314634	ZTIDCWZOKHQRMT-MAARLIENSA-N	506.507	3.384	0	1	KGAF	
CC(=O)O[C@H]1C[C@H](O)C[C@@H]2C=C[C@H]3[C@@H]4CC[C@@H]([C@](C)(O)[C@H](O)C[C@@H]5OCC(=O)[C@@H]5C)[C@@]4(C)CC[C@@H]3[C@@]12C	2356544427	OQGUJEDWFILVGV-DMDBZJOASA-N	518.691	3.430	0	1	KGAF	
CC(=O)[C@H]1CC[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@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	2356593115	XGTSZCYGNZQCIQ-KFKUZKQWSA-N	620.824	3.361	0	1	KGAF	
CC(C)=CC(=O)O[C@@H]1C[C@@H]2C[C@H](OC(=O)C(C)=CC(=O)O[C@H]3C[C@@H]4C[C@@H](OC(=O)C=C(C)C)[C@@H](C3)N4C)C[C@H]1N2C	2356627876	ZDZMTNGYZHLLRC-UAXKQTBESA-N	572.699	3.245	0	1	KGAF	
CC(=O)O[C@H](C)[C@@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@@]21C	2356631314	YHRMXSUWBSIQGK-XSAKWWJQSA-N	554.680	3.458	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)[C@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356669918	SHBIMKKIABDMOU-GPKYPBEASA-N	627.827	3.182	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@]2(CC(=O)O)CC2=C[C](N)NC=C2)c1O	2356811243	QRSHVBQKUMFBAV-UIWKGKDMSA-N	726.844	3.119	0	1	KGAF	
CNC(=N)N1CC[C@]2(CNCCO)CC[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1	2356866808	WHOBCNXQSQECBY-PLACQGODSA-N	608.824	3.301	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2cc(Br)ccc2S1(=O)=O	61921606	KQLIECALNJASHC-GUXCAODWSA-N	517.486	3.256	0	3	KGAF	
O=c1nc(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2n(Cc3ccccc3)[nH]nc1-2	104179636	RCOWUIAYVJWSRP-UHFFFAOYSA-N	518.521	3.102	0	3	KGAF	
CCCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(N2CCCCC2)c1)NC(C)=O	14954160	ANBLGAMPSRITEJ-HSZRJFAPSA-N	566.655	3.478	0	1	KGAF	
CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)c(F)c2)C(=O)O1	26836994	XJJMTNQGNNBJSJ-BEGIUABZSA-N	526.590	3.179	0	1	KGAF	
CCCCOCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCOCCCC	31350890	NRUKYANAWUDQNY-UHFFFAOYSA-N	522.676	3.333	0	1	KGAF	
CCCC1=C(C(=O)OCc2ccc(C(=O)NCCN3CCOCC3)cc2)[C@H](c2cccc(C)c2)NC(=O)N1	40801451	FWBFLVNHTFQLIX-SANMLTNESA-N	520.630	3.209	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	66259401	WQUORGPOALNYFY-LUHARVMTSA-N	574.552	3.134	0	1	KGAF	
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)CCC(=O)OCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1OC	72124437	BIXBKQHHDSXWCY-AREMUKBSSA-N	711.746	3.246	0	1	KGAF	
CC[C@@H](COC(=O)COCCOC)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1	89469447	WDXFQVWJTLQCAE-JTHBVZDNSA-N	560.051	3.294	0	1	KGAF	
CNc1nc(OC2CCN(C(=O)OC(C)C)CC2)c2c(n1)N(c1ccc(S(C)(=O)=O)cc1F)CC2	95575306	MISNLMLANYSKKJ-UHFFFAOYSA-N	507.588	3.143	0	1	KGAF	
C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CC[C@H](N(C)C)C1)c1ccc(NS(C)(=O)=O)c(F)c1	95578772	KIWYEAPLDOPERF-YOEHRIQHSA-N	531.576	3.171	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95834055	AIXLPKOKBZXXLV-ATLLOTDBSA-N	509.603	3.116	0	1	KGAF	
COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(CC3CCN(S(C)(=O)=O)CC3)c12	117787584	PYZDPPRYPHIHCL-UHFFFAOYSA-N	529.018	3.034	0	1	KGAF	
O=C(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2c1OC1(CCS(=O)(=O)CC1)O2	142633616	ZININGNRPUGNSL-UHFFFAOYSA-N	510.298	3.330	0	1	KGAF	
CC(C)[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@@H](C)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O	169369306	JXOFEBNJOOEXJY-XMWPPCCGSA-N	879.109	3.096	0	1	KGAF	
CCC[C@H]1C[C@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@@H](N[C@@H]3CCOC[C@@H]3OC)C[C@@H]2O1	169706016	AJCBTVQOEURVOB-ZAHWGLKOSA-N	511.585	3.485	0	1	KGAF	
CC(C)[C@@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N1C(=O)[C@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1	238765672	KMDKLWZQLMBIBS-XJGLHGQXSA-N	593.728	3.150	0	1	KGAF	
COc1cc(Br)cc2cc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)oc12	587284829	FKBNXIDRLCYETG-IWLNXNJJSA-N	685.476	3.329	0	1	KGAF	
COc1cc(CCC(F)(F)F)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587291229	NNMHZZGSOAVQJG-RHDLFITASA-N	678.609	3.149	0	1	KGAF	
CCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(OCC)c1-n1cccc1	587299834	WGDZOCWKFAXPAJ-GHQKCLERSA-N	675.687	3.225	0	1	KGAF	
CCCCCC[C@]1(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314303	GGSUPPVXNCUZQY-HJSWHDQHSA-N	622.667	3.467	0	1	KGAF	
C[C@H]1CCc2c(sc(N)c2[C@@]2(c3ccco3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1	587317391	BGQIETSTIVIBEP-KOHOVFTOSA-N	677.728	3.201	0	1	KGAF	
COC(=O)[C@@H]1C[C@@H](C(=O)OC)[C@@]2(CN1C(=O)c1ccccc1)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C	963062445	CWUHNINMNOWOHG-ZFVBNDLISA-N	649.697	3.238	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3C[C@H]4C[C@@]35C[C@@H]5O4)nc(-c3ccc(NC(=O)N=c4cc[nH]cc4)c(F)c3)c2C1=O	1772612450	DWFJTMRERMLYDT-LRRQVMFVSA-N	559.602	3.497	0	1	KGAF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@](O)(COC2(C)CCCC2)C(C(=O)O)=C3C1	2356352757	AEYJWORWYUMNJF-RRSBYEAKSA-N	500.684	3.093	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CCC(C)C)[C@@H](O)[C@@H]3O)c2c(O)c1C(=O)CCc1ccccc1	2356488295	HTYRMFODMFPRPH-UDAKSTLXSA-N	582.646	3.353	0	1	KGAF	
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(=O)[C@@]2(C[C@@H](OC)[C@@H]5C[C@@H]3[C@@H]2[C@H]5OC)[C@@H]14	2356676054	MQOIQKHNDYFUQO-NBIRYVBBSA-N	664.796	3.128	0	1	KGAF	
CC(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(C)=O)c([C@@H]4O[C@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)c3o2)cc1	2356733640	LOJIVXZPUZDTEA-FCJVMNHRSA-N	626.567	3.271	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](C)O)CC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](CCCCCCC(C)C)OC1=O	2356793646	HJLSSWHCSHBGET-KAXMROFRSA-N	724.981	3.325	0	1	KGAF	
COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H]2C[C@H](O)CCC[C@@H](CCO)C2)OC(C)=O)c(C2=CCNC(N)=C2)cc1O	2356828783	IKVDJRHMVMDRCB-IIUZNUAHSA-N	574.715	3.313	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC	2356838197	LRDMBHLLXOBYEQ-ZAODJOQNSA-N	622.807	3.381	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O	786575	GBEBUNBAWHZWLG-IAPPQJPRSA-N	548.684	3.104	0	1	KGAF	
CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@@H](C)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2138310	MFOLAQXDHNHVHI-ZYCYPIPGSA-N	559.656	3.302	0	1	KGAF	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	4340331	OZVBMTJYIDMWIL-VBGAZIIHSA-N	654.606	3.193	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)c[nH]3)cn2C)cc1C(=O)NCCN1CCOCC1	26175650	FHNFGLSABPLDDS-UHFFFAOYSA-N	637.701	3.059	0	1	KGAF	
C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@]1(=O)OCC[C@@H](c3cc(F)cc(F)c3)O1)O[C@H]2n1cnc2c(N)ncnc21	28710281	KTAGZNBAJMXKRU-QRPOCGTOSA-N	539.388	3.181	0	1	KGAF	
COc1cc2nc(N3CCN(c4ccc(F)cc4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	82119642	UUVDPBBTCQRSBC-UHFFFAOYSA-N	510.614	3.247	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@H]6COC[C@H]7CCC[C@@H]5[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O	85511162	PHIHYOXMIRSGQB-SWPYLGMESA-N	678.731	3.373	0	1	KGAF	biogenic,in-vitro
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC(C)C)O2	95852799	DPHASUMHFAYXMZ-DGGJZMOXSA-N	544.653	3.134	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95860326	CZAFVARVLMUHDY-DVHCVUMVSA-N	605.710	3.167	0	1	KGAF	
COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1F)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95865338	HPBRNOHRTQVBSB-QHCPKHFHSA-N	524.593	3.414	0	1	KGAF	
CC(=O)N[C@@H](CC1=CC=C(OP(=O)(O)O)CC1)C(=O)N[C@@H](C)c1ccc(OC2CCCCC2)c(C(N)=O)c1	96142624	UIGSZEXKPUTMEQ-HJPURHCSSA-N	549.561	3.282	0	1	KGAF	
CCn1cc([C@@]2(c3n[nH]c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1	140092008	NOMVWBJBDAKMBD-FQRUVTKNSA-N	511.521	3.164	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12)C(=O)OC(C)(C)C	147984993	NWIQZPBGBVODPM-VZJWBNGJSA-N	503.575	3.385	0	1	KGAF	
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	160909682	OZVBMTJYIDMWIL-JVOFPJAOSA-N	654.606	3.193	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(=O)N3CC3)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccco3)C(C)=C1C2(C)C	169364726	GEJNNCGQWSALBO-HJNZAAFYSA-N	866.914	3.313	0	1	KGAF	
CC(=O)N1[C@H]2CC[C@H]1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2	215443955	DJBWBDGQYXKFQN-VXKWHMMOSA-N	530.633	3.222	0	1	KGAF	
CS(=O)(=O)Nc1ccc(-c2cnc(N3CCOCC3)c3nc(COc4ccc5ccccc5n4)cn23)cn1	222033467	SHMLDAYPZRZRDY-UHFFFAOYSA-N	531.598	3.127	0	1	KGAF	
CO[C@H](C[C@H](C)[C@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@]1(O)[C@H](C)C(=O)N(C)[C@@]12C(=O)O[C@H]2C	253975443	NSTDWVVCICGULY-DGODFOJUSA-N	687.831	3.157	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1	586953601	VNCBMZZLOROCHG-QHCPKHFHSA-N	529.663	3.248	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc3c(cc2[nH]1)OCCO3	587180827	PRNVKSYGBCZPLA-LLVKDONJSA-N	563.133	3.491	0	1	KGAF	
O=C(O)c1cc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)ccc1Cl	587286376	PWOJXYRRRZHDJS-PMZIPTTOSA-N	667.019	3.249	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4cccc(F)c4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292836	CWAYILACEBTGPD-QVOCDDILSA-N	616.594	3.443	0	1	KGAF	
Cc1noc2nc(C3CC3)cc(C(=O)OC[C@@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12	587305609	YPRISKGQJDBESP-RLUVMZDCSA-N	752.729	3.370	0	1	KGAF	
CCOC(=O)[C@@H](Cc1ccc(C(C)C)cc1)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587306450	FOUBFJMHJMOOAI-WNKLFFAPSA-N	678.731	3.200	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1cccs1	587319639	XJXJMHDKQKGBPZ-CUOCVEGISA-N	664.685	3.286	0	1	KGAF	
O=C1c2ccc(O)cc2O[C@]2(C(c3ccc(O)cc3)=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc32)[C@@H]1c1ccc(F)cc1	587356445	JVBLOTAJTCIFND-WHMFPHEPSA-N	644.604	3.104	0	1	KGAF	
CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1	653736015	KJDKBIYPTUYYHT-ZCNNSNEGSA-N	508.598	3.245	0	1	KGAF	
CCOC(=O)[C@H](Oc1ccc(Cl)cc1)[C@]1(C)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961788125	QMKQQIDBBYWOCJ-OAJQQGRKSA-N	608.091	3.258	0	1	KGAF	
CCOC(=O)c1ccc([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c(OC)c1	963706675	WXIOPQKFXKUAHO-GNKBHMEESA-N	518.566	3.075	0	1	KGAF	
O=C(Nc1csc(-c2nncn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CCN3C(=O)OC[C@H]3C2)cn1	1772648263	AFELNRHIXXVTNY-QGZVFWFLSA-N	558.628	3.088	0	1	KGAF	
COc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)NC[C@@]3(C)N)C(F)(F)F)ccc1OCCO	1857581478	QOOACNYSVGAWOH-CLJLJLNGSA-N	564.536	3.047	0	1	KGAF	
CC1=C(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCCC(=O)[C@]5(C)[C@H]4CC[C@@]23C)C1	2356400574	CPUBJQNDTNRIKJ-XAKHCFDPSA-N	604.781	3.299	0	1	KGAF	
Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@](O)(CCC(C)C)[C@H](O)[C@@H]3O)cc(C(=O)O)cc2c1O	2356406911	KUBLWLGOPCOOQD-ZPPCCDAQSA-N	598.645	3.058	0	1	KGAF	
CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC=CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H]1C	2356424339	OLPMWTXTIALTJI-GMEPQPCXSA-N	708.930	3.080	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H]2[C@H](C)[C@H]([C@@H]3C=C(C)C(=O)O3)O[C@]23CC[C@]2(O)C[C@]45OC(=O)C[C@@H]4OC(C)(C)[C@@H]5CC[C@H]2[C@]13C	2356744502	NIEWGKGQPUZIJM-ZZRZBQJJSA-N	558.668	3.394	0	1	KGAF	
CNC[C@H](O)CC[C@H](CC[C@H](C)O)[C@H](C[C@H](OC(=O)[C@]12CCCC[C@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2C[C@H](CCO)CO3)CCNCC1)OC(C)=O	2356769198	YIDQFTLNTLGMAN-LZBTYWBISA-N	774.009	3.448	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COCC[C@@H]6[C@@H]5C)CO4)[C@H](O)[C@H]3O)c2c1O	2356772706	GZIMMDUTHKDGCH-VGSKGGRGSA-N	694.774	3.420	0	1	KGAF	
COC(=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)C=C3C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356811699	BQBXFQABJZSBGW-UJHQVRSFSA-N	584.618	3.159	0	1	KGAF	
CC(C)CC[C@H]1C2=NC=CC2=CN1O[C@@H]1[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]1O	2356831439	JOZLNHDTXNIQIP-NNKDHNRJSA-N	676.675	3.282	0	1	KGAF	
C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@H]2[C@H]1O	2356841285	NGONPJVVRGPKKL-DXBFWOACSA-N	511.736	3.078	0	1	KGAF	
CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O	36386514	HZLQJWRPZCRAAA-UKWMHNODSA-N	506.555	3.164	0	3	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1	755940	XEUFRUWVVCBLBP-MFMCTBQISA-N	586.689	3.213	0	1	KGAF	
CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	777064	FALWKUKKUCSICN-UPVQGACJSA-N	514.667	3.096	0	1	KGAF	
O=C(O)CC[C@H](NC(=O)c1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1)C(=O)O	1651369	BZUKCYDBVVLSEX-HNNXBMFYSA-N	520.420	3.007	0	1	KGAF	
COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc([C@H](C)S(=O)(=O)O)c2)c1	3915527	GNUWAISTUMNFFJ-IBGZPJMESA-N	554.625	3.462	0	1	KGAF	
CCOC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	26502610	IREHWUXZKDMUOW-DTXPUJKBSA-N	611.699	3.265	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc(NC(=O)N2CCOCC2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C	27521408	ZYTQZFPARIHAFU-FKBYEOEOSA-N	647.642	3.204	0	1	KGAF	
N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)C1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1	28114832	RQVVJGCQLROSFF-AHPZMPFVSA-N	610.740	3.391	0	1	KGAF	
COc1ccc(-n2cc(CCCC(=O)NCCCCN3CCN(c4ccccc4OC)CC3)nn2)cc1	45287374	IAEZTXPDRQINKK-UHFFFAOYSA-N	506.651	3.326	0	1	KGAF	
COc1ccc(CCC(=O)O[C@@H](C)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)C(=O)OCc2ccccc2)cc1	82190789	KHFJERKPEDPAAW-IHCYQXSASA-N	667.800	3.033	0	1	KGAF	
NCCCC[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2Cc1ccccc1F)C(N)=O	82190813	CSCFICZNQBGVQP-QFIPXVFZSA-N	516.577	3.189	0	1	KGAF	
COC(=O)Cn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@H](CC1CCCCC1)N2	82206743	GOTJDRUILMMZSR-KRWDZBQOSA-N	510.513	3.458	0	1	KGAF	
CSCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82218346	ZLSKSWXKLZEVJV-DNQXCXABSA-N	513.660	3.359	0	1	KGAF	
CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236896	XYHKZDCCUNJENB-WDJPJFJCSA-N	517.070	3.322	0	1	KGAF	
O=C(C[C@H](Nc1ccncn1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1	84619485	HBQDMNWZCXPWMC-MHZLTWQESA-N	574.730	3.163	0	1	KGAF	
Cc1ccc([C@@](O)(CN[C@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)Cn2cncn2)cc1	84707143	REXDMQBQSPHJGX-ADXZGYQBSA-N	581.048	3.483	0	1	KGAF	
COC(=O)[C@H](CCCCNC(=O)C(F)(F)C(=O)[C@@H](NC(=O)CN(C(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(C)C)NC(C)=O	95557987	PVPQMOWDDLHFHJ-FZCBKRAZSA-N	785.886	3.243	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C	95687057	WOWAHTGQMAVLEM-UMEGOILYSA-N	546.690	3.411	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C	95692008	HCZWFODQKFSZHJ-MPCDZSKCSA-N	508.619	3.005	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2CC1=O	95755096	HZSXZCOBWRAVOF-DGGJZMOXSA-N	586.633	3.390	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95825309	MHWCNAZAHRWTDB-DFIYOIEZSA-N	516.683	3.404	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O	95833049	UVXAFLJBJDTYHD-GOHWNWGWSA-N	605.710	3.167	0	1	KGAF	
CC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1cc(Br)c(Br)s1	96172786	BHHBYPDSBKCJIR-UHFFFAOYSA-N	544.287	3.378	0	1	KGAF	
CC(C)[C@@H](NC(=O)[C@@H]1CCC[C@@]1(O)CCN1CCOCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	96272202	OMZHQMWNDIUGLA-CYZBZIJESA-N	564.167	3.180	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CCC[C@@H]1C(N)=O)[C@@H](C)CC	96300175	SGDAUSXMFBMTLE-LIZHILCISA-N	735.883	3.117	0	1	KGAF	
O=C(CNc1nncc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1	101657617	BNPNULATZGBRTD-LMTLIKQPSA-N	506.554	3.148	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@@H](C4)N(C)C5)cn3)nc2n1C1CCCC1	118595164	MTUFQVABLFTRJX-UWJYYQICSA-N	502.623	3.163	0	1	KGAF	
Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4ccno4)COC3)c(F)c2)no1	169287112	AOIDNJHTGXZGOW-LLVKDONJSA-N	544.902	3.403	0	1	KGAF	
CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)c1ccccc1)C4=O	169358009	HVQVEQMVCYOICQ-OHWGCMNRSA-N	726.772	3.301	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)OCCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	195283040	CGOXUXJGSUGKBJ-RNHUFBPLSA-N	555.524	3.266	0	1	KGAF	
CCOC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C(F)(F)F	214585272	YXXFEOBGLYBWLG-SFHVURJKSA-N	541.552	3.135	0	1	KGAF	
C[C@@]1(C(=O)O)CC(=O)[C@]2(C)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]2C1	255209898	FSMNQWHKVQFXMJ-ZVBMLMKQSA-N	662.817	3.302	0	1	KGAF	
C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@H](C)CCCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1	257377413	AKYUFOZFLOQQQL-DMJQAFNGSA-N	620.832	3.497	0	1	KGAF	
CSN(C(=O)COc1nccc2ccccc12)[C@@H](C)C(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C	299809202	IVIXSDOUKIZCHJ-MSUXDVSFSA-N	667.854	3.013	0	1	KGAF	
C[C@H]([C@@H]1C[C@@H]1C(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	299847831	GVXYQXMZUGYSCA-CWIIIKBYSA-N	511.725	3.253	0	1	KGAF	
C[C@@]1(c2cc(Br)cc3cc[nH]c23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286966	RCTQOFJNWZFDFV-FVIABVBBSA-N	654.466	3.055	0	1	KGAF	
Cc1ccc(-n2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(C(C)(C)C)n2)cc1	587297173	AAKLYSAJJSYNLK-XPIHEAMSSA-N	658.704	3.429	0	1	KGAF	
COc1cccc2cc3c(nc12)[C@]1(NCC3)c2ccccc2N(C)S(=O)(=O)[C@H]1C(=O)Nc1ccccc1	963044731	CGCRDNVCNOPLPR-XTEPFMGCSA-N	514.607	3.420	0	1	KGAF	
COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2nc(-c3cnn(CC(C)(C)O)c3)ccc2cn1	1772653486	ROVOUNOESIABSA-UHFFFAOYSA-N	502.575	3.487	0	1	KGAF	
COc1cc(N2CCN(CC(=O)N3CCN(C)CC3)C2=O)ccc1Nc1ncc(Cl)c(=Nc2ccccc2S(=O)(=O)C(C)C)[nH]1	1857549091	NFUNPZHOYQJPEH-UHFFFAOYSA-N	657.197	3.246	0	1	KGAF	
CN[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	2356324532	JJEUMQYBLIJFIN-ZTYVOHGWSA-N	857.195	3.200	0	1	KGAF	
C[C@@H]1C[C@@]23OC(=O)[C@@H](OC(=O)[C@]4(C)[C@H](C=C[C@H]5[C@@H]4CCC[C@H]5O)CCCCC=C[C@@H]2C[C@@H]1C(=O)O)[C@@H]3O	2356742534	DBBWZRYCTNEUQH-WWEOIYSBSA-N	516.631	3.401	0	1	KGAF	
COC(=O)[C@H](C[C@H](c1[nH]c2ccccc2c1C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC1=O)c1c(O)ccc(C(C)=O)c1O)OC	2356817752	DNCDHQFJGMDKJD-DTOIDXSMSA-N	613.667	3.260	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)C3CC3)cc2C1=O	61947793	ZRYCJVWXCNEQKV-NXMSCROESA-N	500.640	3.229	0	3	KGAF	
COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	2492708	NDKIVHJKZPKZLM-XMMPIXPASA-N	508.619	3.239	0	1	KGAF	
N=C(N)c1cccc(C2=NO[C@](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)(C(F)(F)F)C2)c1	26665394	MFKRXTPHKUWERL-HSZRJFAPSA-N	531.516	3.349	0	1	KGAF	
CCCCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1	26838945	CROIYCWSNRBUTI-MHZLTWQESA-N	563.724	3.265	0	1	KGAF	
O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3ccc(Br)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088662	IGUOOFVOEIWTLO-VXKWHMMOSA-N	589.493	3.479	0	1	KGAF	
CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O	38855640	GERHAXJHCLVDBJ-PBXXJUDPSA-N	517.573	3.020	0	1	KGAF	
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@H]3C(=O)[C@H](C)[C@@]4([C@H]5OC(=O)[C@@H](C)[C@@H]5CC[C@](C)(O)[C@H]34)[C@@H]12	42807585	IZSZKQWJVIKEFE-SJZVSPRWSA-N	512.643	3.061	0	1	KGAF	
CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)O1	44307451	XCTNCLYOBDZATC-JBVRFNLMSA-N	579.738	3.453	0	1	KGAF	
O=C(Nc1ccc(Br)cc1)N(CCN1CCOCC1)C[C@@H](O)COCc1ccc(F)cc1	45324046	ICCBIZPOVKDPTI-JOCHJYFZSA-N	510.404	3.332	0	1	KGAF	
CNC(=O)CSc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F	49780759	MRRQVMXIWWPECM-UHFFFAOYSA-N	656.797	3.202	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC	82167889	RMHPQQFMDSHVSM-ZEQRLZLVSA-N	518.724	3.298	0	1	KGAF	
CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95753928	IKHNOPCXKIAMPI-OJXRJRMYSA-N	593.791	3.358	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O	95834345	RGRLROMATPOZOC-RSOWOKRSSA-N	590.743	3.021	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95852727	GRQQCURPJJKOPI-DVHCVUMVSA-N	583.686	3.080	0	1	KGAF	
NC(=O)n1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4nccs4)CC3)C2)c2cc(C(F)(F)F)ccc21	101448360	OUBSBSYAMLKCPV-SAZUREKKSA-N	521.569	3.377	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)N2CCCNCC2)cs1	104950224	AHMOEBDKYDQCML-UHFFFAOYSA-N	536.658	3.094	0	1	KGAF	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(C)C)ccc1OC	144274339	WJVIXGMRBQLYFG-NZQKXSOJSA-N	603.660	3.426	0	1	KGAF	
COC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)c1cc(I)c(-c2nc3cc(C)c(C)cc3[nH]2)c(I)c1	150560832	CIRKOUPGXVIGIK-UGKGYDQZSA-N	830.422	3.404	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O	169343483	RNGBIRVCMGFLJR-ZLMKJHHASA-N	542.673	3.246	0	1	KGAF	
COC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC	169371443	KTXGACXSTRPXFW-RNEZTIJDSA-N	981.943	3.361	0	1	KGAF	
CC(C)n1ncc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)(C)CO)c4nc(N)ncc34)c2)c1C(F)(F)F	169707819	CBOPRPOCBVNYBU-UHFFFAOYSA-N	544.538	3.344	0	1	KGAF	
CCNCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12	219309149	YZKSLLCPPKQDLR-XZOYJPPVSA-N	564.072	3.499	0	1	KGAF	
CC[C@H](O)[C@H](C)[C@H](O)[C@H](O)C[C@H](C)CC/C=C(\C)[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C	255264125	SBGNYXQODXFQJL-FEKPNWPGSA-N	556.737	3.200	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4ccc(OC(C)C)cc4)C3)nc(NC[C@H](C)O)c2cc1OC	299883387	RGMKCGIAQIVLIB-HKUYNNGSSA-N	509.607	3.236	0	1	KGAF	
N#CCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	299883813	SAOIRRUZEMBOGY-PFBJBMPXSA-N	532.641	3.436	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](CC(N)=O)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586934054	BRVXFLKCHNENDV-HHHXNRCGSA-N	702.819	3.276	0	1	KGAF	
Cc1c(Br)cnc2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc12	586937511	RBWUWIQOPXURBT-CQSZACIVSA-N	521.846	3.137	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(NS(C)(=O)=O)cc4)nc3c2)c(=O)n(-c2ccccc2)n1C	586950255	DMMPOLRJIZOTKI-UHFFFAOYSA-N	552.638	3.200	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(S)nc(S)nc4[nH]3)c2)cc1	586952025	DOXQKKYWVKMVQI-CMDGGOBGSA-N	599.720	3.228	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(S)nc(S)nc4[nH]3)c2)cc1	586952028	DOXQKKYWVKMVQI-HJWRWDBZSA-N	599.720	3.228	0	1	KGAF	
C[C@]1(c2cccc(SC(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288039	DIOJUHIJHMYVIX-MJCVKICDSA-N	636.597	3.423	0	1	KGAF	
CCOC(=O)[C@@H](Cc1ccc(C(C)C)cc1)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587306432	FOUBFJMHJMOOAI-JOBDYFAASA-N	678.731	3.200	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cnc(-c4ccc(Cl)cc4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318111	GGMPCFMMYVWEHO-KRIDVLDOSA-N	640.066	3.414	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H](C)[C@@H](O)[C@]1(C)O	587427664	FBTFNIIVXYUAHT-LKWZDBNESA-N	894.109	3.412	0	1	KGAF	
Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](C[C@@H](O)CO)C[C@H]2c2ccc(F)c(F)c2)oc1Cl	1857584382	XZJYUZOFUXTXML-VYGYDYRJSA-N	529.371	3.253	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1	1857606556	SKCJIIRKAVOSJL-SVBPBHIXSA-N	669.812	3.398	0	1	KGAF	
CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@@H](N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N(C)c2ccccn2)CC=CC=C[C@H](O)[C@H](C)[C@H]1O	1857742767	AXBBCHLUHVLBJW-AXEGYWQQSA-N	871.045	3.388	0	1	KGAF	
CC(=O)O[C@]12CO[C@@H]1C[C@@H]1O[C@H](c3ccc(O)cc3)O[C@@H]3[C@H](O)C4=C(C)[C@H](O)C[C@]4(C(C)(C)O)[C@H](OC(=O)c4ccccc4)[C@H]2[C@@]13C	2356431692	AVBFIJHUOKVCCJ-WRIHFJEHSA-N	650.721	3.340	0	1	KGAF	
CC=C(C)C(=O)OC(C)(C)[C@@]1(CC2=C(CC(=O)N3CCC3)CNC(N)=C2)Cc2cc3ccc(=O)oc3cc2O1	2356832833	JWNBVRPQLAQUSB-SSEXGKCCSA-N	533.625	3.467	0	1	KGAF	
COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1	8829552	KZKZYJUMDCTQPK-PICNGLBESA-N	571.674	3.291	0	3	KGAF	
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1	61949124	BMONCCCSORDGAF-SBZFUYPRSA-N	513.516	3.342	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2	755963	ZTTBPXBBUFLALB-VMPREFPWSA-N	554.691	3.369	0	1	KGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1	788465	AEMZPNWFJIVQMB-GVAUOCQISA-N	516.598	3.187	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccc(F)c(F)c1F	27185639	BVYLOBFDICXQHB-PPHZAIPVSA-N	560.525	3.384	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@H](O)c1ccccc1	34803195	PMPMASVQVLNSMI-VXNXHJTFSA-N	511.619	3.031	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl	43014840	CDFCNLNYLRUVNN-TZRRMPRUSA-N	550.483	3.441	0	1	KGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	45261196	JORHBQYMPMJLJA-BGYRXZFFSA-N	520.594	3.016	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)[C@H](C)F)NC(=O)[C@H]2CCCCN2CC1=O	58538560	CSOPQBAMSLNMTB-ICKNMYFJSA-N	655.812	3.058	0	1	KGAF	
COc1ccccc1N1CCN(C[C@H](O)CCNC(=O)c2cc3cc(I)ccc3[nH]2)CC1	66137113	UAHANCCWNZGFSQ-LJQANCHMSA-N	548.425	3.084	0	1	KGAF	
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(S(C)(=O)=O)c2)C2CCN(S(C)(=O)=O)CC2)CC1	82178821	POSCTKCOIKQVHU-WJOKGBTCSA-N	681.943	3.195	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC	82197980	SJBVMCYHXUHDQE-LWSSLDFYSA-N	524.595	3.291	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	82211789	RLUIUDXFUZTHEN-JTAQYXEDSA-N	536.069	3.274	0	1	KGAF	
COc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CSc2nnc(C)s2)C(C)(C)C)cc1	95541766	KFHIVQMHNDDSKC-IOSIPAJPSA-N	760.983	3.499	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95736715	RTHYFSWASVTFQP-DLWGQWRRSA-N	709.863	3.476	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95855334	IYGBQUVMLPQVEK-ZYLNGJIFSA-N	538.645	3.436	0	1	KGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2	95892679	PQVOHAVDCPBJEV-DLNIMUOOSA-N	558.635	3.472	0	1	KGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2	95892682	PQVOHAVDCPBJEV-NAYZPBBASA-N	558.635	3.472	0	1	KGAF	
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](OC=O)C(C)(C)[C@@H]1C[C@@H]3O	95914115	GCGGCUUDQFMPII-DZNGYXNHSA-N	504.620	3.078	0	1	KGAF	
COc1ccc(CNc2nc(N3CCO[C@@H](CO)C3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl	137419774	YINWCZMFZCKUES-GOSISDBHSA-N	559.019	3.205	0	1	KGAF	
CC(=O)N1[C@@H]2CC[C@@H]1CN(C(=O)OC1([C@H]3CO[C@@H](C)[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2	169300313	BCZUKWJVRHFSHF-DIMPPIFTSA-N	552.093	3.261	0	1	KGAF	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC2[C@H](O)CCC[C@H]2O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	253634879	VNISQMWQQLBEIL-YEHOSDJGSA-N	680.924	3.124	0	1	KGAF	
CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)cc2)cc1F	587147469	OPKRYMHHIUXWME-UHFFFAOYSA-N	529.616	3.460	0	1	KGAF	
COCOc1cccc([C@]2(c3cccc(Cl)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587285365	LJGFYNOWZOGQSW-CBECFOCPSA-N	693.101	3.476	0	1	KGAF	
CCOC(=O)[C@]1(c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288345	HPLCEVONRNEGNA-SSDPNMJTSA-N	756.683	3.176	0	1	KGAF	
Cc1nn(Cc2ccc(Cl)cc2)c(SCC(=O)O)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314108	JOHBXHBPPUXPFB-WVPAHBLKSA-N	741.171	3.021	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)[C@]1(CF)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)[C@@H](C)O	587329145	CVEKBHOYQIWGNB-RMXZPHPWSA-N	854.857	3.114	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)(C2C(=O)[C@@H](O)C[C@H](O)C2=O)N1	587709907	OPEIHTXFMJNXED-SAVJRAKSSA-N	686.902	3.382	0	1	KGAF	
CCC[C@@H](C)[C@@]1(c2ncco2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	962041879	GLWLMBRHLWJYPN-GULKKABGSA-N	518.614	3.046	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cnc(N6CC[C@@H](N)C6)nc5)CC4)cc3n2)cc1Cl	1857589414	LDOKTXHHOJTVAO-GOSISDBHSA-N	535.052	3.326	0	1	KGAF	
CCO[C@](O)(Nc1cccc(C(=O)O)c1)Nc1nc2c(s1)C[C@@H](N1C(=O)c3ccccc3C1=O)CC2	1857765068	KEXBZGDNENAAMU-IVCQMTBJSA-N	508.556	3.159	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@](C)(O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)[C@@H](C)O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1O	2356330855	VUUQBFRQJDQOPT-IWWJDDGTSA-N	949.141	3.454	0	1	KGAF	
C[C@@H]1C[C@H]2O[C@@]3(C[C@]4(C)C5=CC[C@@H]6C(C)(C)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)CC[C@]67C[C@]57[C@H](O)C[C@]4(C)[C@H]13)O[C@H]2C(C)(C)O	2356433235	BYEVNGZCWMHRBE-SQTXEAGXSA-N	618.808	3.042	0	1	KGAF	
CC(C)=CCNC(=N)NCCC[C@H](NC(=O)CCCc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	2356723677	QNUNSWNHYZFQQQ-NZKHRDNMSA-N	758.917	3.056	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]2O)C[C@@]2(C)[C@H](CC=C(C)[C@@H]2CCC(=CCO)CO)C1(C)C	2356784158	NLUJZWRFFGTCSK-KXXMFBITSA-N	608.769	3.358	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@@H](C2=C[C](N)NC=C2CC(=O)N2CC(CNC)C2)[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356812521	YVCWIKDHDWPYMV-ZFZRFSRNSA-N	657.788	3.165	0	1	KGAF	
COc1cccc([C@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)[C@@H]2COc3ccccc3O2)c1	930881	ASXFMHLHOUIKCO-WUFINQPMSA-N	537.657	3.186	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(N)=O)ccc1O2	768099	UUFPADLXWOPZKT-ILBGXUMGSA-N	521.614	3.077	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2	777815	UUWJEYODQUCUJT-DQEYMECFSA-N	504.631	3.080	0	1	KGAF	
COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O	14944185	JOOTZGPUMCZHLH-XMSQKQJNSA-N	535.505	3.035	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1	28225174	NYAJSMZPXCCMPF-JQXZYWDBSA-N	661.634	3.254	0	1	KGAF	
C[C@@H](N[C@H]1CCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	28372968	YUWKIIAXKBDHDF-XKVUGKNPSA-N	615.222	3.443	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1c2cc3c(c4c2[C@@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@H]1C)OCO3	40918806	JXMLIDFLHAGBOD-RKNUKHMLSA-N	516.543	3.193	0	1	KGAF	
CCCCC[C@H]1OC(=O)C(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](COCc2ccccc2)C(=O)C(=O)NCC(=O)OC)=C[C@@H]1C	49778016	BWKIVUQLJBPTNN-FWDASRDPSA-N	655.789	3.070	0	1	KGAF	
CS(=O)(=O)NCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2)cc1	59636386	GKNWOJFBLMBRJB-MJSOWUPRSA-N	628.763	3.174	0	1	KGAF	
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc(I)c1	72175352	FGAFDGWRFOJPRY-XGTKUTNFSA-N	572.443	3.360	0	1	KGAF	
CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(NC3CCCCCCC3)nc(N)nc21)N[C@@H](C)C(=O)OCC	72179746	UYIRVJSHYAIELV-OALUTQOASA-N	596.670	3.183	0	1	KGAF	
COc1cc2nc(N3CCN(c4ccccc4F)CC3)nc(NCCCN3CCOCC3)c2cc1OC	82125579	XEUIPRRJPOUUGE-UHFFFAOYSA-N	510.614	3.247	0	1	KGAF	
O=C(OCc1cn(CCc2ccccc2)nn1)c1cccc(C(=O)OCc2cn(CCc3ccccc3)nn2)n1	84724186	GKPNDBHYQULBJU-UHFFFAOYSA-N	537.580	3.464	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCC[C@H]2CNc3ccccc3C2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O	95544859	QQCKZAUZEXNZOK-LAVKQXLPSA-N	761.998	3.457	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1	95709717	LZXDFTVLOGOYEP-MPCDZSKCSA-N	527.618	3.429	0	1	KGAF	
C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1	95752903	LNVPLDSXTNAJPQ-NULUGNBJSA-N	709.863	3.476	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1	95860159	ZYJWUVAGQMLIFK-HNMNOHOESA-N	647.772	3.045	0	1	KGAF	
C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	95914729	AXUIMUKZDQBKRQ-VJOQTCTJSA-N	648.834	3.413	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)c1nnc(-c2ccco2)o1	100729225	RIXGFEUOXBWPDV-XZOQPEGZSA-N	550.660	3.394	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1	104341459	STIULSHSYPVJSA-KAYWLYCHSA-N	580.726	3.497	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2	104370976	UJYWMIKBDGKEOK-KMDNEMHUSA-N	560.695	3.188	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548451	LBQLDYUMOXVHAX-DQEYMECFSA-N	555.672	3.465	0	1	KGAF	
COc1ccc(C(=O)N2CCc3nc(N[C@@H](C)c4ccc(C(F)(F)F)cc4)n(OC)c(=O)c3C2)c(OC)n1	113827560	WSDFAEVOFGBGJE-AWEZNQCLSA-N	533.507	3.104	0	1	KGAF	
COc1ccc(CCN(C(=O)NCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC)cc1	150613043	QQHCMSOAGSGJIX-QGQOMJOASA-N	674.795	3.312	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1	169318079	WYFXWUPYXCJJHI-PQIRQQTFSA-N	771.960	3.436	0	1	KGAF	
O=C1C(=O)N(C[C@H](CO)N[C@@H]2C(=O)N(c3ccc(Cl)cc3)[C@@H]2/C=C/c2ccccc2)c2ccccc21	169328145	OWAWTFTXOKGTOH-OAMUQXLTSA-N	501.970	3.317	0	1	KGAF	
CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C[C@@](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@H]1O)C2(C)C	169371861	FGXBOUBVLXMOGG-PWKSZACRSA-N	865.970	3.492	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169713221	JLEIRHCPAYNNLA-VBJFPYIWSA-N	874.097	3.430	0	1	KGAF	
CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccncc4n3)CC2)cc(C(F)(F)F)n1	207549605	VRHJRFPPAACNSV-UHFFFAOYSA-N	504.561	3.168	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(O[C@H](C)c3ncccn3)cc12	210837010	VZEFVPHGWJPGBA-RPHVIWAUSA-N	571.465	3.468	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	299804997	FIJISNNFRZGICM-FDHJYSTISA-N	805.915	3.076	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1	299826848	MULWYLFLHDMZRF-YCSSWWQDSA-N	761.965	3.208	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cccnc4[nH]3)c2)cc1	586951896	CWZUANQPGDMGBD-KHPPLWFESA-N	534.598	3.256	0	1	KGAF	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	586956354	HQDLXBILGYMPDW-UHFFFAOYSA-N	512.613	3.240	0	1	KGAF	
CC(C)COc1ccc(Cl)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286795	SWLOVWCCDYZURK-RHDLFITASA-N	629.058	3.325	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(Cl)cc2)(c2cc(F)ccc2O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293554	JONAQYMMZQPNLD-QVOCDDILSA-N	667.038	3.338	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12C(=O)c1cc(O)ccc1O[C@H]2c1ccccc1O	961947171	FAWOYBDWCJDYBX-BMOIAYIZSA-N	621.646	3.001	0	1	KGAF	
COC1=C(Br)N(C)C=C(I)[C@@]12NCCc1ccc(C(=O)N(C)C)cc12	962926488	PHDOZHYTJSZVFX-GOSISDBHSA-N	518.193	3.162	0	1	KGAF	
CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963442470	DACHGUAQXFIOGL-HXZNTOGKSA-N	573.627	3.129	0	1	KGAF	
Nc1ccc(S(=O)(=O)N2C(=O)[C@H](c3ccccc3)N(S(=O)(=O)c3ccc(N)cc3)C(=O)[C@@H]2c2ccccc2)cc1	1857760279	QUOALYCSYFNATG-UIOOFZCWSA-N	576.656	3.082	0	1	KGAF	
CCOC(=O)CNC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1	1857765298	DJQIAKGNKHGCRJ-BEESLVRJSA-N	598.100	3.416	0	1	KGAF	
Cc1cc2c(c(O)c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1O)O3)C(=O)C[C@](C)([C@H]1OC(=O)C[C@@H]1C)O2	2356726573	XPCAPFZNSNDTQW-ZUMWXHGCSA-N	566.559	3.149	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C4CCCC4)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)([C@H](O)CO)[C@@H]5CC[C@]43C)[C@@H]2C1	2356736839	TZBFFJUTKWTVCK-FYQPZEJBSA-N	720.941	3.144	0	1	KGAF	
COC(=O)[C@H](OC(C)=O)[C@@H]1[C@H](C)C(=O)[C@](O)(CC2=CCC[C@]3(C)C2=CC(=O)O[C@H]3c2ccoc2)C(=O)C1(C)C	2356803542	XFIPFZSYNNCRPH-JAKOTUNXSA-N	542.581	3.187	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)cc1	14946401	IKNWLZXHIFAHDB-KUXCXQDQSA-N	610.795	3.252	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1	14949584	ORFFWAWVEJAVBU-VUBDRERZSA-N	560.736	3.063	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)Oc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	26187734	JESUGKJWOCLEPF-QAZOJZNXSA-N	527.470	3.086	0	1	KGAF	
CN1CCN(C(=O)CN2C(=O)[C@@H](NC(=O)Nc3ccc(Cl)cc3)N=C(c3ccccc3)c3ccccc32)CC1	27433772	OTWUWDFMCIAVBR-HHHXNRCGSA-N	545.043	3.446	0	1	KGAF	
NCCNC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1	44069865	QFLJXSZUJPCATE-WDYNHAJCSA-N	538.692	3.468	0	1	KGAF	
COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)SCCCC(P(=O)(O)O)P(=O)(O)O)cn(C3CC3)c12	49898332	WNBWTJHJRBKAOB-IFXJQAMLSA-N	633.572	3.007	0	1	KGAF	
COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(OCCOCCOCCF)cc2)CC1	66104908	HAXCDBIFKSGOTN-UHFFFAOYSA-N	517.642	3.409	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	66259649	SSFHEAZTMISMHK-RQGUIRHMSA-N	572.511	3.055	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN3CCCC3)ccc1O2	82182314	KPXRCMYLHSXMBJ-BDYUSTAISA-N	540.705	3.135	0	1	KGAF	
CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	95607794	MBPOQWRCOVCSFD-AZJJNFPYSA-N	752.851	3.483	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)Cc2cccnc2)[C@@H](C)CO3)c1	95680036	HLKYTMHMHHNIED-SYZUXVNWSA-N	610.733	3.466	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95850579	UCZKSCNKTZTGQZ-MPCDZSKCSA-N	623.775	3.098	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1	95854243	ZYJWUVAGQMLIFK-RLCGNTSFSA-N	647.772	3.045	0	1	KGAF	
C[C@]1(C(=O)N2CCOCC2)CO[C@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)OC1	100878019	RERSCSYZEKLVHG-OJBMAJLDSA-N	508.554	3.158	0	1	KGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	104497796	FINFDPDQNLHAAA-CYRJMILMSA-N	539.673	3.055	0	1	KGAF	
NCCC[C@@H]1N[C@H](CNC(=O)[C@@H]2CCN(c3ccccc3)C2=O)CCN(CC(c2ccccc2)c2ccccc2)C1=O	118692214	XSOVPZBZTYQPSS-JLHXZSQLSA-N	567.734	3.286	0	1	KGAF	
CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCc2ccccc2C1	137083839	GMTPAJDXCPJPRB-SXOMAYOGSA-N	550.700	3.356	0	1	KGAF	
CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1	148839492	YGOOSESWCCPOHN-HJNYFJLDSA-N	608.544	3.068	0	1	KGAF	
CC[C@]1(O)C[C@@H]2C[C@H](c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CCN(C2)C1	169328203	OIPZSMQDESLOSJ-WRPSRKEESA-N	695.905	3.405	0	1	KGAF	
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCC/C=C\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1	169686226	FENJNYGTDNNDLH-KWYOVBNWSA-N	750.938	3.169	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1	169729307	ASPCWFGSNWXDNM-NZRMIDSZSA-N	804.039	3.429	0	1	KGAF	
CC(C)C[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@@H](Cc2c(Br)[nH]c3ccc(O)cc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O)C(=O)O	195865107	NFNPOETXDOOFIQ-UVDISTRBSA-N	877.879	3.039	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccccc3)cc2s1	206771745	BVCVIKQSQRKZHP-SFHVURJKSA-N	516.605	3.254	0	1	KGAF	
CO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C	209379170	GJJQYFDKLNVNHI-DBQACOAFSA-N	507.631	3.450	0	1	KGAF	
COc1cc2cc(c1)N(C)C(=O)C[C@H](O)/C(C)=C/[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	238747157	QMNKTIXVKLDROC-JXDFTAQPSA-N	514.619	3.252	0	1	KGAF	
Cc1nc2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2cc1Br	587040408	KWZWKBVKIGBBCP-XPYUAMARSA-N	538.516	3.041	0	1	KGAF	
CCOC(=O)c1cc(Br)c2[nH]c(Cn3cc(I)c(C(=O)O)n3)nc2c1	587184899	HGGYTDWVVSUILT-UHFFFAOYSA-N	519.093	3.050	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(Br)c2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283141	QYDPDELHWFBPCY-OLWZCUMPSA-N	635.847	3.053	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(F)c(Cl)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288419	DXEXKRMNPWKUHX-RNPBDUJBSA-N	609.386	3.083	0	1	KGAF	
CCCCCOc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587305197	AEBFFKCMULEEBZ-NSBDNBHFSA-N	608.640	3.206	0	1	KGAF	
CCCCC/C=C\CC[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312341	NJCVVCWEIHFUAB-QYJXLMLLSA-N	570.635	3.181	0	1	KGAF	
CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3	587766521	GGUCAACATWYJDJ-UXGGDIESSA-N	546.393	3.408	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1cc(-c2ccc(F)cc2)on1	961950122	LLNLEEQAYQBSLF-NSVAZKTRSA-N	542.567	3.262	0	1	KGAF	
CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1cn(Cc3ccccc3)c(=O)n(Cc3ccc(F)cc3)c1=O)NCC2	962932548	RCJSHZSGBWERIP-HKBQPEDESA-N	526.612	3.357	0	1	KGAF	
COc1cc2c(cc1OC)[C@]1(c3cc4ccccc4cc3C(=O)C1(O)O)N(C(=O)c1ccccc1N)CC2	963142702	LAFDAOMTPRRTSE-GDLZYMKVSA-N	510.546	3.259	0	1	KGAF	
CCCN[C@@H]1NCC[C@H](C(=O)OCC)[C@]12c1cc(OC)c(OC)cc1CCN2C(=O)C(=O)c1c[nH]c2ccccc12	963804887	BJOAOZFSROSUCQ-OGZQLISNSA-N	562.667	3.146	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CC3(CCNCC3)C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772638972	QHUKYHGUZBAPLU-UHFFFAOYSA-N	570.988	3.312	0	1	KGAF	
CN1C[C@H](NC(=O)NC2(c3ccccc3)CCOCC2)CCC[C@H](C(=O)N(C)Cc2cccnc2)CC1=O	2356302058	KWFIWYXVLPPDNW-UKILVPOCSA-N	521.662	3.062	0	1	KGAF	
CCCCC[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)C1(C)C	2356324740	KDCDMMXOSHLPFR-NMTWQVPRSA-N	598.785	3.225	0	1	KGAF	
CO[C@H]1[C@@H]2C(=O)c3c(O)c4c(c(C[C@H](O)C(C)(C)O)c3O[C@@]23[C@H]2C[C@H]1C(=O)[C@]3(CC=C(C)C(=O)O)OC2(C)C)OC(C)(C)C=C4	2356386844	YACUINUOCLLMGT-RCNWIARESA-N	626.699	3.383	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(C)[C@H](C(C)=O)CC[C@@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1O	2356686194	WSKNJFAAXOLTQT-UYWQWMOPSA-N	899.081	3.369	0	1	KGAF	
CC=CC=C[C@@H]1O[C@](O)([C@H](CO[C@@H]2C[C@H](OC)[C@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](C)O2)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)[C@@H](O)[C@H](O)C1(C)C	2356698321	REFUJNWZICDHTR-BZWMNCLZSA-N	964.156	3.174	0	1	KGAF	
CCOC(=O)C1=CC(=CCn2ccnc2N2CN=C3C(=O)NC(=N)N=C32)c2c(cc3c(c2OC)C[C@H]([C@@](C)(O)C2CCCCC2)O3)O1	2356813224	CELMQVJIHGRUSA-IANOAQMISA-N	643.701	3.131	0	1	KGAF	
COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)CCC(=O)O)c1OC(=O)OC	26824933	ISAXSOCXNBNMMU-MRXNPFEDSA-N	646.558	3.176	0	1	KGAF	
O=C(CN1CCN(c2ccccn2)CC1)Nc1nc2cc3nc(NC(=O)CN4CCN(c5ccccn5)CC4)sc3cc2s1	27181013	NSNBQMKXARYHHR-UHFFFAOYSA-N	628.788	3.217	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O	28966044	ZNEBCQZVQWJZPF-ZIUUJSQJSA-N	613.844	3.145	0	1	KGAF	
Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3c2NC[C@@H](CN2CCN(C)CC2)C3)ccc1=O	35277548	NXGJJGDJORGQRV-NRFANRHFSA-N	513.621	3.500	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1cccs1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	49710948	GSEHYIXEGMWYII-HMUVCYRPSA-N	676.884	3.154	0	1	KGAF	
CC(=O)N[C@@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@H](C)c1ccccc1)[C@@H](C)O	49916576	CIZNXIPAQXGUOX-NVCATZPBSA-N	653.780	3.161	0	1	KGAF	
CCc1c2c(nc3ccc(OCCCn4ccnc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	53229324	ILNNAVZJUCCNJH-NDEPHWFRSA-N	500.555	3.308	0	1	KGAF	
C[C@H](CCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@@]21C	66112511	STEHTTNWKYCGMD-ZPBHXTQVSA-N	604.762	3.477	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CC1)O2	95821746	RRKRQZMEMKUNGW-OJLQRUNKSA-N	513.639	3.426	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95853083	ZIDNVUAEHJIKAZ-TZPNTHKFSA-N	641.168	3.286	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1	95901502	FJJBSMMGLKBUIQ-ZTQIFVIOSA-N	503.555	3.043	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NC4CCCCC4)O[C@@H](CO)[C@@H]2O3)c1	95902137	MPXYHEQTTLDTMZ-DJOAJLSESA-N	530.643	3.329	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2	96270480	HLAQKRNXANUYHB-TZZHDOGZSA-N	575.194	3.318	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1N(C(=O)[C@@H](NC(=O)C2CCCCC2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939027	CAJVQVFEGDLVKC-ITHJLQSDSA-N	592.781	3.226	0	1	KGAF	
CCC[C@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939069	OLXHCSMVOYEFNM-KJYTXNCISA-N	601.748	3.351	0	1	KGAF	
COc1c(C(F)(F)F)cc(-n2ccc(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12	103268735	LKFOOZJGKGQTJC-UHFFFAOYSA-N	506.462	3.140	0	1	KGAF	
CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CN(C)C(=O)c1ccccc1	104619674	CYDFCAIIDJESEJ-RRPNLBNLSA-N	539.673	3.277	0	1	KGAF	
C[C@H](Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(CCN(C)C)C3=O	113834248	NQAMVBJCWLPNJI-CQSZACIVSA-N	520.540	3.397	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)O[P@@](=O)(O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1	169319394	VWCUANLUSQBJLX-NBMBROAQSA-N	605.625	3.281	0	1	KGAF	
N=C1NC(=N)N(OCCCCCCON2C(=N)NC(=N)N[C@H]2/C=C/c2ccccc2)[C@@H](/C=C\c2ccccc2)N1	195431811	GKMZEVUPPXQNSS-JGIVPIATSA-N	544.664	3.218	0	1	KGAF	
COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](NCC(F)(F)F)c4ccc(F)cc4)CC3)nc2c(F)c1OC	210874065	ZYVOUMVDTJEQDD-QGZVFWFLSA-N	554.520	3.439	0	1	KGAF	
CCC[C@@H]1C[C@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@H](N[C@@H]3CCOC[C@@H]3OC)C[C@@H]2O1	221264804	AJCBTVQOEURVOB-XPCFJBRDSA-N	511.585	3.485	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC)Oc2ccc(OC)c(c2)/C=C\NC1=O	238750956	SNWHKTIWFKSSGY-UZUQUKPSSA-N	681.834	3.233	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O	257797402	ZSGIZQTTWRMUOQ-OOYRKGTBSA-N	795.020	3.135	0	1	KGAF	endogenous,in-man
CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C	299838906	WKPWNIOEWRMFEX-GPRIDDLASA-N	631.799	3.201	0	1	KGAF	
CC(=O)c1cccc(OCCOc2cccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587307413	JNELJSPHGJQSMF-ZIUMCXRESA-N	714.720	3.472	0	1	KGAF	
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1C[C@@]1(Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	587314165	FJEVXSQOMFYXEN-QLULVMEISA-N	886.900	3.217	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C[C@H]2NCCC[C@H]2O)(Cn2cnc3ccccc3c2=O)N1	587790447	CXHHVHKGGDQBTM-FPPYXPJKSA-N	515.427	3.231	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccc(O)cn1	587845788	SMIABYJZCPNHHG-IKGTYDGASA-N	561.433	3.108	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2C12CCC(N(C)CC(F)(F)F)CC2	961786533	PZCSOZGONDZMSD-JZKCUWCCSA-N	560.617	3.010	0	1	KGAF	
COc1cccc([C@]2(c3ccccc3CN3CCN(C)CC3)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1	961949149	HYFSSFCZVJGWAY-YLJLHNITSA-N	675.830	3.426	0	1	KGAF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C[C@]5(C=C[C@@]43C)c3ccc(F)cc3C[C@H]3CCCN35)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	963100698	CKFJGONUUWYNDK-JKMPXTQLSA-N	537.672	3.014	0	1	KGAF	
CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)C[C@H]4CCNC4)cc32)CC1	1857593003	AUNARTGFPCUIRN-HXUWFJFHSA-N	553.754	3.155	0	1	KGAF	
CCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)C[C@@H](C[C@@H](C)C=CC=CC[C@@H]3O[C@@H](C[C@@H]3C)[C@@H](O)C[C@@H]3OC(=O)[C@]1(O)[C@@H]3OC(=O)CCC)O2	1857744151	VTRLEAAMYYAHOD-XVOLQWFFSA-N	636.779	3.452	0	1	KGAF	
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]6OC[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	2356284941	HGUUEBLQXKUYIA-VYFHMLPGSA-N	750.967	3.377	0	1	KGAF	
C[C@H]1C[C@]2(O[C@H](O)[C@@]3(C)C[C@H]32)O[C@@H]2C[C@@]3(C)[C@@H]4C[C@H](O)[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	2356333506	SJWFVJQRLFKNKC-OXOIMDKHSA-N	632.835	3.327	0	1	KGAF	
CO[C@@H]1CO[C@@H](OCC[C@@H](CC[C@H](C)[C@@H]2C[C@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5[C@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(C)C)[C@H](O)[C@H]1O	2356366208	BXXPBXYXAWAFBG-ZHAMYIMNSA-N	626.872	3.107	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@@]3(C)[C@@]4(O)CC[C@]3(O)[C@H](C)O)C2)O[C@H](C)[C@H]1O	2356632413	AXDQHQJVENPFFX-VEMWUREESA-N	656.813	3.422	0	1	KGAF	
C[C@H]1Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1	2356792634	JZAARKDAHJJANM-YLFCFFPRSA-N	602.589	3.001	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1	61946400	JAQAZMIPBREYNO-ROKPMTFOSA-N	514.671	3.264	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C)C(=O)N2	756119	RWEKTCCVZRDRFX-BTYSJIOQSA-N	540.664	3.427	0	1	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC	4075595	RMACZRJSFHDYIQ-WNOPAQSVSA-N	559.461	3.409	0	1	KGAF	
O=C(N[C@@H]1c2ccccc2C[C@H]1O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)OCc1ccccc1	27618703	AHAVBKNGKPWROK-FQCGEYAISA-N	636.745	3.457	0	1	KGAF	
C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@@]1(=O)OCC[C@H](c3cc(F)cc(F)c3)O1)O[C@H]2n1cnc2c(N)ncnc21	28710282	KTAGZNBAJMXKRU-XLCAPLSUSA-N	539.388	3.181	0	1	KGAF	
O=C([C@H]1CCCN(Cc2ccc(CN3CCC[C@@H](C(=O)N4CCSCC4)C3)cc2)C1)N1CCSCC1	29546390	JKOZFGUZSCZKAN-WMPKNSHKSA-N	530.804	3.261	0	1	KGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)NC(C)(C)C)CC3)s2)cc1	40395266	SLNHKZUUBJBCKF-HXUWFJFHSA-N	509.650	3.375	0	1	KGAF	
CN(Cc1cccc2c1S(=O)(=O)C=C2[C@H]1C(=O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C1=O)S(C)(=O)=O	40423819	IPAQBAGLGFYPKU-SIKLNZKXSA-N	524.705	3.085	0	1	KGAF	
CC(C)(C)OC(=O)N(CCCN(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)CCNC(=O)C(F)(F)F	58540867	FQICKRLWFXXDPR-UHFFFAOYSA-N	552.513	3.208	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	70454707	NFJKQANKUCVGAW-OCTRJPFMSA-N	534.701	3.379	0	1	KGAF	biogenic,in-vitro
O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CC[C@@H](c2cccnc2)C1	73161033	ZDKMPOBKBRWNBR-QPPBQGQZSA-N	527.046	3.174	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O	84602479	RIIWGLKYAIUMGL-JDFKMBMWSA-N	567.731	3.049	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95754335	PPWODYDMFVHKPN-HNPLUWAHSA-N	600.738	3.382	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95819423	VJLRAPUULLUHLH-SYZUXVNWSA-N	633.764	3.405	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95861467	PPYWVCVFIVORDV-WYEJZRMESA-N	531.675	3.058	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C	95868162	UCVSNTHCJARTNZ-DYLHXGEVSA-N	573.691	3.366	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104607331	QTCDYIFNJWIPOH-OIKPOIBNSA-N	534.609	3.362	0	1	KGAF	
CCCN(C(=O)[C@H](CC(=O)OC)C(=O)O)C1=C(C)C[C@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O	138303180	VFXQEWYREKOFAU-XZOQPEGZSA-N	534.613	3.221	0	1	KGAF	
O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3cccc(OC4COC4)c3)n2)CN1	169707412	AQNPRFLZSDURHW-SFHVURJKSA-N	530.503	3.470	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@]2(O)[C@@H](OC(C)=O)C3=C4[C@@H](OC(C)=O)C(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]3(C)[C@@H](CC(=O)OC)[C@@]1(C)C[C@@]32O	255241335	MYVFKKIXMOXVPS-KLCWGGGHSA-N	684.735	3.417	0	1	KGAF	in-vitro
Cc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)cn1	261141040	NBYIGBFCDFWRNU-WBANQOEISA-N	514.552	3.395	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(=O)OCc1ccccc1)[C@@H](C)OCc1ccccc1	299833875	AITGVOCJTJSFHA-RRTFOZPWSA-N	994.103	3.282	0	1	KGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](COC(=O)Nc7ccccc7F)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2	299848524	JXTZPVUZLNJZPG-APADLQRGSA-N	892.024	3.017	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CCCCN)C(=O)N2	299885696	VVTOWOHIRNQZDI-VYPRRCLOSA-N	637.822	3.415	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)N[C@@H](C(=O)O)c1ccccc1	504326782	HFWGWXQAJGIMAV-YIBJGCDOSA-N	556.619	3.359	0	1	KGAF	biogenic
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(-n8cnnn8)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586912803	PHOYHSRIEMEUTN-LNEZMUSYSA-N	636.794	3.444	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(CS(=O)(=O)C4CCCC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586923957	BTHONEZKMNZUEZ-UHFFFAOYSA-N	529.644	3.019	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cccc12	586938583	WTTQORGNXXCDIZ-OAQYLSRUSA-N	602.725	3.124	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Br)cc(F)c2[nH]1	587040776	QBQPJFMCFCLCDJ-VERUCKTNSA-N	541.491	3.477	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2c1	587181411	QLMQXIBGUOFLHM-UHFFFAOYSA-N	553.338	3.076	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205220	NWEOFWLQMDRQAB-ZTBAGHRESA-N	546.628	3.288	0	1	KGAF	
C[C@]1(c2ccc(OC(F)(F)F)c(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288744	KRROECUXRYOCHX-MJCVKICDSA-N	654.974	3.363	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2csc(Cl)c2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587314965	NKIQWXWWLGIHCV-FNTYRJBMSA-N	597.425	3.006	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2sccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1	587490246	FSZPNIZYWGKMOF-XUZZJYLKSA-N	513.597	3.303	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12C=CN(CCN(C)C)C(=O)[C@@H]2Cc1ccc(Cl)cc1	961946977	DBUPLECUMJNDDD-ZHTWWQSJSA-N	658.199	3.003	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1c2ccnc-2[nH]c(I)c1F	961947120	BVXOWKCOCYULBG-HFMPRLQTSA-N	641.441	3.039	0	1	KGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](/C=C(/C)NNC(N)=S)(C(F)(F)F)N2C(=O)OC(C)(C)C	962713887	NUXUXDJIDPMDRT-VLPXJWCASA-N	532.560	3.476	0	1	KGAF	
CN(C)C(=O)c1ccc2c(c1)[C@H](c1cc(Br)ccc1OCC(=O)NCC(F)(F)F)NCC2	962925449	NABWOMUQLDNQKW-HXUWFJFHSA-N	514.342	3.443	0	1	KGAF	
O=C(O)CC[C@@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963200595	FEHGWAPRTJWJGB-CKJXQJPGSA-N	530.425	3.314	0	1	KGAF	
CC(C)(C)OC(=O)NCCS(=O)(=O)c1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1	963227115	MIBLREHCJAEZPY-XZOQPEGZSA-N	511.600	3.222	0	1	KGAF	
COc1ccc(-n2cc([C@@]3(C)N[C@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)Cc4ccccc43)cn2)cc1	963699047	BCEYVGUUMMTOTF-FEVNIDIWSA-N	526.593	3.176	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2C=CCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O	1857627698	DBCWMJXIDHBLSB-IZHPJMONSA-N	536.692	3.480	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(C)C	1857768999	MIXLPSJBAQZBDT-IIXYZMIMSA-N	656.824	3.308	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@H](O)[C@@H]3O)O[C@@H](Cc3ccccc3)[C@@H]21	2356355537	GCOZCFJZSAYZOZ-CJKXPKNDSA-N	823.852	3.206	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H]2C=C3[C@@H]4CC(=O)O[C@H](C5=CC(=O)O[C@@H]5O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@H](CC(=O)OC)C1(C)C	2356527270	AYQZTSSHVBADHQ-RKKMKCCLSA-N	584.662	3.365	0	1	KGAF	
COC(=O)[C@@H]1[C@H]2[C@H](OC(C)=O)[C@@]3(OC2(C)C)[C@H](C)CC[C@H](OC(C)=O)[C@]3(C)[C@@H]1OC(=O)c1ccccc1	2356652218	TYHOETIIVMWIDT-GZRRTUJASA-N	516.587	3.478	0	1	KGAF	
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]3C[C@](C)(OC(C)=O)C[C@H](O)[C@@]3(OC(C)=O)C[C@@]12C	2356763419	IJIJAFBMVYTMPE-WZOGFFTGSA-N	658.741	3.287	0	1	KGAF	
CC(C)[C@H]1OC[C@@]2(C)[C@H](O1)[C@H](O)C[C@@]1(C)[C@@H]2CC[C@@]2(C)[C@H]1CC=C1[C@H]3[C@@](C(=O)O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)(CC[C@H](C)[C@@]3(C)O)CC[C@]12C	2356781325	IFYBSXYNYSBLNA-BDVCJNDYSA-N	720.941	3.450	0	1	KGAF	
CC(=C[C@@H]1[C@H](C(C)=CC[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C(C)=C[C@]2(C)C[C@H](O)[C@H](O)[C@H](C)[C@@H]12)C(=O)O	2356805412	VICVGFPMYWBHGB-YMFITUEQSA-N	566.776	3.446	0	1	KGAF	
O=C(NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1	13798413	VSANDTNNMCAWJM-LJQANCHMSA-N	521.686	3.057	0	1	KGAF	
COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)O1)Oc1cccc(Br)c1	26574186	SYZGVFWEOUDKTI-YENVUFTKSA-N	555.326	3.203	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1CN(Cc2cc3cc(CO)cnc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O	27075417	HGLNUSNAKTZJGO-NFKHIARYSA-N	683.850	3.105	0	1	KGAF	
CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CP(=O)(OC)OC	27623312	BKJQZESEEKMQLP-YAOOYPAMSA-N	635.699	3.096	0	1	KGAF	
CC(=O)N1CCc2c(c(-c3ccc(Cl)cc3)nn2C[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1	28340969	SCWHFQRBBAOZEQ-QHCPKHFHSA-N	549.075	3.449	0	1	KGAF	
C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](O)C[C@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	28368573	PIRQUSPXLAPSLM-WDFDWQFUSA-N	515.695	3.037	0	1	KGAF	
N[C@@H](CCC(=O)N[C@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1	29486125	AANYKQZXVMXUEA-FCHUYYIVSA-N	613.133	3.069	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(N3C(=O)COCc4ccccc43)CC2)C1	34804918	LYFKQHVCRNURSR-RUZDIDTESA-N	647.720	3.275	0	1	KGAF	
CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccc(Cl)cc1	40392706	BURTZVZXRBQCCA-PCHOHSICSA-O	505.041	3.365	0	1	KGAF	
Cc1c(Cl)cccc1N1CCN(C[C@@H](O)CNC(=O)c2nc(C)n(-c3ccc4c(c3)OCCO4)c2C)CC1	72106721	SQBORWDFWYXBAP-QFIPXVFZSA-N	540.064	3.135	0	1	KGAF	
CNCCCCNC(=O)COCC(=O)NCC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1	72126796	KXTNJAHDPCMRPT-MUUNZHRXSA-N	663.647	3.019	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)OCCOCCN(C)C)cs2)c1	82081031	RUOCRXAXKQPNJS-HSZRJFAPSA-N	527.643	3.290	0	1	KGAF	
CCCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12	95575654	VHXUMDFDTPHNJE-UHWLUGAPSA-N	593.545	3.393	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C	95796671	KKVJUEGXFMGVMZ-HYFFOGBASA-N	543.583	3.337	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809845	KRAPSOKGWJIRJB-RLCGNTSFSA-N	609.749	3.245	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95821941	PPWODYDMFVHKPN-BCDQWZCSSA-N	600.738	3.382	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@@H]1CN(C)CC1CC1	95836128	JSDMQXJTQZGOQF-XGHQBKJUSA-N	507.678	3.111	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95846371	QVGBRGZSFUIHFN-WWMYMODYSA-N	530.588	3.166	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O	95852640	ZHPBAFDTCKOJCY-OHUGHZGNSA-N	571.721	3.470	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cn(C)cn2)CC1	95865728	MYDXTWUTUUSQRG-DEOSSOPVSA-N	596.685	3.363	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21	95892658	OJLJDVMGKDSXAU-YMVVMYQSSA-N	548.665	3.454	0	1	KGAF	
Cc1ccccc1-c1nc(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCCOCCN2CCNCC2)co1	104947790	DCMHEAWIYZRGNC-NDEPHWFRSA-N	621.735	3.310	0	1	KGAF	
COCCS(=O)(=O)[C@@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccc(C(=O)N4CCCC4)cc3)cc2s1	144280294	BGPIAIFBDLOQQB-DEOSSOPVSA-N	601.682	3.449	0	1	KGAF	
Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3C(=O)CCC3=O)cc2NC(=O)c2ccco2)CC1	144367261	XFWRCPWFKZWGIE-UHFFFAOYSA-N	543.624	3.436	0	1	KGAF	
CCn1cc([C@]2(c3nn(C)c(=O)o3)N[C@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1	148650845	RETOYYSEVCBIRN-IDISGSTGSA-N	525.548	3.174	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC2CCC2)[C@H](C)[C@@H](O)[C@]1(C)O	169308145	NMRLWMKRKBDFCI-IPMRICFTSA-N	875.151	3.049	0	1	KGAF	
CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)OC[C@]4(C(=O)[C@H](OC(=O)c5ccccc5)[C@@H]5C[C@](C)(OC(C)=O)[C@@H]5[C@H]43)[C@H](OC(C)=O)[C@@H]12	169675916	HVQVEQMVCYOICQ-NFDUNWDBSA-N	726.772	3.301	0	1	KGAF	
O=C(OC1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1ccccc1I	201997651	MADPBHWUZRXPHX-HSZRJFAPSA-N	568.362	3.370	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	253798355	TVUQUDJOLFMOKT-LJWNLINESA-N	534.701	3.379	0	1	KGAF	
COC[C@H]1CC[C@@H]2C1=C[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C	299870081	LOAPHXVWCJVEPY-XSZKRZBYSA-N	536.706	3.332	0	1	KGAF	in-vivo
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc(OC)c5ccccc5n4)C3)nc(NC[C@@H](C)O)c2cc1OC	299877203	GWIMJUSIAIMQPL-IAGOWNOFSA-N	532.601	3.005	0	1	KGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1	586936462	NNQTUSVYYXVCKA-LBPRGKRZSA-N	542.264	3.482	0	1	KGAF	
CC[C@@]1(C23CC4CC(CC(C4)C2)C3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310155	FXNIWPNGPVFVND-YVOXUSRDSA-N	608.684	3.261	0	1	KGAF	
C[C@@]1(c2ccc3c4c(cccc24)CC3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311718	VHYPWEMCHANCON-KRTLBNQGSA-N	612.631	3.063	0	1	KGAF	
CCc1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)cc1	587313127	BYAWUOIMRFADMY-CUOCVEGISA-N	616.619	3.460	0	1	KGAF	
C[S@@](=O)c1ccccc1-c1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587316370	WCDQXQSFNHUZMP-DHBBDEDFSA-N	660.697	3.042	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]4CC(=O)c5ccc6c(c5O4)CCCC6)[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](O)[C@H](O)[C@H]1O	587534960	HJOUOVRZTGSBKD-GUAMMTLXSA-N	722.872	3.464	0	1	KGAF	
C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCc2c([C@H]3CO3)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)NC1=O	587627786	JSPFJQQIMMIQQS-JMXJVTFISA-N	645.601	3.488	0	1	KGAF	
CC(C)N1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3ncc4ccccc4c3=O)CCO2)C1=O	618017506	LSEAZTDHPMFCPB-SSEXGKCCSA-N	532.641	3.037	0	1	KGAF	
O=S(=O)(NCCCN1CCN(CCCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1)c1ccccc1	1772594365	XSNFPKLRZLDLPW-UHFFFAOYSA-N	556.754	3.008	0	1	KGAF	
CC(C)(C)CNC(=O)C[C@@H]1NC(=O)c2ccccc2OCCCCCCOC[C@@H](C(=O)NCc2ccccc2)NC1=O	1857567287	MFIAAMLXVIIRKT-UIOOFZCWSA-N	580.726	3.108	0	1	KGAF	
C[C@H]1C[C@]2(C(C)(C)O)CO[C@]3(O2)[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	2356377884	ONGQZGJDTPJPGP-NWIKEEMLSA-N	620.824	3.123	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4cc(F)ccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3cc(F)ccc34)C[C@H]12	2356406943	LMYSVGFJYHSMCH-MDMYPXSFSA-N	700.746	3.328	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C)Oc2ccc(c(O)c2)C=CNC1=O	2356516552	BDUCPJSCCUTOTA-AXXRRYQRSA-N	647.817	3.076	0	1	KGAF	
CC(C)[C@H](C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)COS(=O)(=O)O	2356532146	HEDBGULTWDCYDV-CRAQDTHXSA-N	544.751	3.347	0	1	KGAF	
CO[C@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@@]56O)[C@@]4(C)C[C@@H]3O[C@@]12O	2356571861	GKRZHFATSIESKX-HBWRXYMDSA-N	516.631	3.007	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(O)cc([C@H]3c4c(C=Cc5ccc(O)cc5)cc(O)cc4O[C@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@H]1O	2356620791	FEAOPDJXSSIJJA-UIAJUPTMSA-N	616.619	3.124	0	1	KGAF	
O=C(NC1=N[C@@]2(C=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)CN1CC1CC1)c1ccccc1	203471652	PBESDNCOENTTAH-PWUYWRBVSA-N	510.598	3.020	0	3	KGAF	
O=CN(O)[C@@H](CCN1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1	13471947	ZOYPENCXBQHGNW-KRWDZBQOSA-N	518.510	3.090	0	1	KGAF	
CCCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C	14943119	ZRGAMMHOASLEJA-GNKBHMEESA-N	555.741	3.231	0	1	KGAF	
O=C(CS(=O)(=O)c1ccccc1)N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1	25189860	QXEKCXVZLXCGET-MHECFPHRSA-N	521.570	3.008	0	1	KGAF	biogenic
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)[C@](CC(=O)O)(C(=O)[C@H](N)Cc3ccccc3)C[C@H]12	28100550	SFYFAXOLSVDJLP-SWKAJHDVSA-N	645.757	3.083	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)O[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC2CCCCC2)C(=O)O[C@H](C)C(=O)N1C	28897436	RCYFVCIUZRRQBE-DKEWRHBASA-N	637.815	3.339	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc13)N(C)S(=O)(=O)C2	42921776	BIFXFADRRVXKMW-LMSSTIIKSA-N	576.719	3.441	0	1	KGAF	
CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	49605814	KRZOCBWQKOFXDL-WUFINQPMSA-N	723.179	3.496	0	1	KGAF	
COc1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)N2CCC3(CC2)C[C@H]3NS(=O)(=O)C(F)(F)F)cc1	49761872	GRGIFSYBWKFNKG-LJQANCHMSA-N	603.062	3.164	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc(Br)cc45)CC3)c(F)c2)C(=O)O1	49878158	DTADBBOPEYBYFS-SFHVURJKSA-N	586.418	3.062	0	1	KGAF	
CCOCCCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1Cl	64559403	KKBLHBODYUDSMX-RUZDIDTESA-N	506.022	3.087	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3ccc(OC(C)C)cc3)nc(NC[C@@H](C)O)c2cc1OC	82118218	ZDYSVPIKODLVBA-GOSISDBHSA-N	511.623	3.435	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1	82197765	CHYUFMXCNGPGQU-RCOXAODPSA-N	510.631	3.356	0	1	KGAF	
COc1cc(N[C@@H](C)CCCNC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCCCN)c2nc(C(C)(C)C)ccc2c1	84619961	FRMKVVVCMRCVKG-FTBPSBKWSA-N	571.811	3.308	0	1	KGAF	
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](NC(=O)OC(C)(C)C)[C@@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	95614285	JDLLUOFFUJQDGY-SAZWLMITSA-N	807.890	3.260	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)C1CCCCC1	95702222	KQLIECALNJASHC-FTRWYGJKSA-N	517.486	3.256	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CCOCC4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95834452	PONAXCTYUQIVCB-CUVVAGTFSA-N	568.671	3.444	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O	95835216	ICZDQWJYFSSVKG-XFQAVAEZSA-N	572.606	3.461	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95848233	HVZAAXCGJPPTNA-ISJBWFOZSA-N	545.725	3.161	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(C)(C)C)cc2)OCc2cnnn2CCCC1=O	95860631	JAQAZMIPBREYNO-NMMYMHLASA-N	514.671	3.264	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NC4CCCCC4)O[C@H](CO)[C@@H]2O3)c1	95902136	MPXYHEQTTLDTMZ-MBHFTIIHSA-N	530.643	3.329	0	1	KGAF	
COc1cc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc(OC)c1	104480889	BXVWKLPYBQIQPR-FQLXRVMXSA-N	575.662	3.475	0	1	KGAF	
CCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)/C=C\[C@H]3C/C(=C\C(=O)OC)C[C@@H](C[C@](O)(O2)C1(C)C)O3	169361369	COKSHECSBQOSFI-DQPHZCCOSA-N	852.968	3.168	0	1	KGAF	
COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)cc1	201532775	ONNWDJBBJBVVPP-QHCPKHFHSA-N	548.003	3.194	0	1	KGAF	
CC(C)Oc1ccc(Nc2cc(=O)n(CC(CO)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl	204097688	LGKDQLYJDKJISM-UHFFFAOYSA-N	508.402	3.497	0	1	KGAF	
C[C@H](OC(=O)[C@@H](N)CCCCN)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1	205585205	GBLVTSKAHNDHLD-LPHOPBHVSA-N	677.626	3.068	0	1	KGAF	
CN1CCN(C(=O)Cn2cnc3ccc(-c4cccc(OC[C@@H](O)CN5CCc6ccccc6C5)c4)cc32)CC1	219740666	PSLYDRGXSDSLBB-NDEPHWFRSA-N	539.680	3.275	0	1	KGAF	
CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCCC[C@H](N)C(=O)O	261140450	MZDLVWCRTMDQMT-KRWDZBQOSA-N	506.600	3.048	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC1=O	299862027	JBBOBAUBDKMHLZ-ULZVVHSBSA-N	735.971	3.323	0	1	KGAF	
COCOc1ccc([C@]2(c3cccc(Cl)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587287042	UXQIDOLPVMOWTK-NVGCTPTOSA-N	693.101	3.476	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccccc4)cc2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290749	MPBBJAUUTQLLIR-HJSWHDQHSA-N	616.594	3.443	0	1	KGAF	
CC(C)(C)OC(=O)NCCC[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293740	BRJQJLVNYMBNRT-HXRTVHGLSA-N	679.719	3.096	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccc(F)cc4)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587295578	ZNOLZNWTVXMSES-JQEKMVKZSA-N	606.555	3.036	0	1	KGAF	
COc1cccc([C@@]2(c3oc4ccccc4c3N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587298362	OPDHHNHONHBDJG-NPEPVRPVSA-N	683.666	3.177	0	1	KGAF	
CCC[C@]1(c2c[nH]c3ccccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305678	ZDMIGCWZTWXQJH-NSBDNBHFSA-N	603.624	3.073	0	1	KGAF	
COc1cccc([C@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587308147	QJQQEVXNJVNGST-CBECFOCPSA-N	642.657	3.157	0	1	KGAF	
COC1C[C@@H]2CC[C@H](C1)N2c1nc(N2CCN[C@@H](C(N)=O)C2)nc2scc(-c3ccccc3Cl)c12	653778090	VONJJJKKPQOLJB-VTFKFGBRSA-N	513.067	3.421	0	1	KGAF	
COc1cc([C@]2(C[C@H](C)CC(=O)O)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)ccc1C	962048229	XGTICLZGWMHGDJ-MDOJUMJRSA-N	601.700	3.440	0	1	KGAF	
COC(=O)c1ccc(NC(=O)[C@@]2(c3cccn3C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962973210	JMXBBMVIHAEYFI-XDHUDOTRSA-N	503.889	3.225	0	1	KGAF	
CC(C)Nc1ccc(S(=O)(=O)NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1	1772574382	DPLFGGJSLZCVGC-IIFRUBFJSA-N	551.709	3.170	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)(C)C	1772640457	BXUMCONSCCQTOW-JSPDPESQSA-N	630.595	3.174	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2C[C@@H]3[C@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]3(C)CC[C@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)[C@H]23)[C@H](O)[C@H](O)[C@@H]1O	2356393514	MBONYXVHBCFMDH-NGSXQYCLSA-N	754.999	3.027	0	1	KGAF	
CNC[C@]1(C(=O)O)O[C@H](Oc2cc3c4c(c2)-c2cc(O)ccc2Cc2cccc(c2)C[C@@H](O3)[C@@H]2c3ccc(OC)c(OC)c3O[C@@H]42)[C@H](O)[C@H](O)[C@@H]1O	2356495831	HBPCYXNLMBUAIF-KTKNQLCXSA-N	713.736	3.062	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(OC2(C)C)[C@](C)([C@@H]1OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@H](O)C[C@@]3(C)O	2356501727	LMIPYGWHPWHYTN-GRFYTPJWSA-N	610.656	3.000	0	1	KGAF	
CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)COC(=O)CC(C)C	2356607026	NDHTVWHEZTVRJI-QHWQHVLLSA-N	524.607	3.214	0	1	KGAF	
CC(=O)O[C@@H]1C=C(C)C=CCNC(=O)C=C[C@@H](C)[C@H](C(C)C)OC(=O)C2=CCCN2C(=O)c2coc(n2)CC(=O)C1	2356653071	ZPSONGUXJXUVBP-XCIGCYOISA-N	567.639	3.230	0	1	KGAF	
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)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356687497	RSOHUYFQKASAML-CTYBNTSPSA-N	632.835	3.385	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@](C)([C@@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@]13O)[C@H](OC(=O)C(C)(C)O)C(=O)O[C@@H]5c1ccoc1)[C@@H]2CC(=O)OC	2356692907	OVGFFHVYDYWTAL-GCMUSFEDSA-N	728.788	3.168	0	1	KGAF	
COc1cc(CC2([C@H](C[C@H](OC(C)=O)[C@H](CCCO)CC[C@@H](C)O)OC(C)=O)CCNCC2)ccc1O	2356770566	BPIUHOGDBPNQGP-FTHALRGDSA-N	523.667	3.116	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@@H]2N[C@H](C)CC[C@]2(CC(=O)O)CC2=CCNC(N)=C2)c1O	2356836659	LCBIGFYQFPDTTD-XSMNNYFVSA-N	740.895	3.327	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](C2=C[C](N)NC=C2CC(=O)N2CC(CNC)C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356853975	RPWLNGNARNYUJC-YEBBBOQJSA-N	599.708	3.240	0	1	KGAF	
CC=C(C)C(=O)OC(C)(C)[C@@]1(CC2=C[C](N)NC=C2CC(=O)N2CC(CNC)C2)Cc2cc3ccc(=O)oc3cc2O1	2356872351	ZZAHEAOPBSJENO-JGCGQSQUSA-N	575.686	3.074	0	1	KGAF	
O=C1Nc2ccccc2C(=O)N([C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)[C@@H]1CSCc1ccccc1	777293	SDWOZTIUUHCFLI-FQLXRVMXSA-N	572.731	3.443	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCN2CCOCC2)cc1OC	4049103	TYRBGGBEWSDUFL-GGAORHGYSA-N	518.408	3.007	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3ccc(C4=NNC(=O)C[C@H]4C)cc3)C(=O)[C@H]3CC=CC[C@H]23)cc1OC	26165563	OZUHZRXDNSSAMN-WTNAPCKOSA-N	529.597	3.331	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)COn1nnc2ccccc21	26385203	VHUNRRCBXLGTLH-QNIAMRLHSA-N	509.607	3.301	0	1	KGAF	
NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1	27522508	IFAUOLDRNQOJTN-UHFFFAOYSA-N	521.445	3.083	0	1	KGAF	
CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)[C@@H](C)CC	27524324	HQFOINUBSRTORQ-HHNLCZHGSA-N	573.772	3.459	0	1	KGAF	
Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(S(C)(=O)=O)CC[C@@H]3c3nnc(S)[nH]3)cc2)c2ccccc2n1	28903258	QOMQSCJPJZHYPI-JTHBVZDNSA-N	552.682	3.077	0	1	KGAF	
Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Br)cc3)C(=O)OC3CCCCC3)c(=O)n21	29227330	RXJRFIVHHNTFRH-ZEQRLZLVSA-N	657.591	3.496	0	1	KGAF	
CCOC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H](C)CC	36295325	CLNVJQAYQULTSY-XUJOWKJQSA-N	529.719	3.302	0	1	KGAF	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O	36338738	WIERMBKITJHTJD-ZYWWQZICSA-N	544.995	3.401	0	1	KGAF	
N=C(N)NCCCC[C@H](NC(=O)C(CN)(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1)C(N)=O	49694457	OVIOVDDQTBKHAJ-FQEVSTJZSA-N	574.570	3.078	0	1	KGAF	
COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C	72134259	RWORAABGMPGMRS-UHFFFAOYSA-N	543.757	3.022	0	1	KGAF	
COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	82130034	ABPPAECKZDOTPF-UHFFFAOYSA-N	531.617	3.435	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](CCCCN)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O	82235893	YKIGIAHSCXHKPL-NQHRYMMQSA-N	543.753	3.166	0	1	KGAF	
CNCOc1cc(OC)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4	85567533	UJASNWOTOXRZOZ-MLBDXMHCSA-N	536.581	3.365	0	1	KGAF	biogenic,in-vitro
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O	95703420	WBHGXNPHCZPTGT-HHJKRLRDSA-N	527.618	3.429	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95754628	UMLSKRZUIZLNCO-OSWQYVSFSA-N	514.667	3.158	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95847470	MJYNLHWFXPCVJP-RRQZXNHTSA-N	570.643	3.014	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1	95857459	JAQAZMIPBREYNO-SKPFHBQLSA-N	514.671	3.264	0	1	KGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1	95884688	LGPONOAYVPFFDU-WXIAYYLYSA-N	515.610	3.205	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3SC)C2)c1	104609898	SOEXWJUFGNXUCA-LLZJGCNPSA-N	535.666	3.332	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2ccc3ccccc3c2)n1	104953509	QCWWLMGLHXZVSM-MHZLTWQESA-N	542.636	3.301	0	1	KGAF	
NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)nc(Nc1ccc(Cl)c(Cl)c1)n2CCCN1CCOCC1	105222573	BBKHHUVLPYSQEO-FQEVSTJZSA-N	577.469	3.258	0	1	KGAF	
COc1ccccc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1	118802954	YZYNFDOIBNTKLL-UHFFFAOYSA-N	511.590	3.451	0	1	KGAF	
COc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cc(Cl)n1	118810258	JPXPFBBAKOKSRT-UHFFFAOYSA-N	532.008	3.108	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150531546	AACCBXJXNOWUHM-ZAKDVXCESA-N	908.066	3.243	0	1	KGAF	
CC[C@@H]1CCCCN1CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1	195413836	VYJVJQGVILDYNS-RQNYZPETSA-N	564.727	3.498	0	1	KGAF	
C[C@@]1(c2cc(NC(=O)c3ccc(C(F)(F)F)cn3)ccc2F)CS(=O)(=O)C2(CCOCC2)C(N)=N1	207726142	UIRYVRRDGALEDP-FQEVSTJZSA-N	514.501	3.042	0	1	KGAF	
CC(=O)O[C@H](C[C@@H]1C[C@@H](C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	257804360	ZWAMUWXPVAELPG-ARMGARRWSA-N	708.886	3.283	0	1	KGAF	endogenous,in-man
CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2[C@H](O)C(CBr)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]231	299808907	CEZQNAPICLMYOS-FKBRFRGQSA-N	586.523	3.436	0	1	KGAF	
CN(C)CCOc1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586935329	HPGCCZMLAKHTGX-HSZRJFAPSA-N	566.732	3.005	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Br)cc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587284544	ZRSIEWFRRSUZRX-RNPBDUJBSA-N	680.298	3.162	0	1	KGAF	
CCOC(=O)[C@H](CC)[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291010	XPQFRRMGQPMDEA-GVQFFUFQSA-N	704.647	3.400	0	1	KGAF	
COC(=O)c1ccc(-c2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c(F)c1	587291049	NBORCQUZWMBECU-VWDUUNGPSA-N	688.657	3.404	0	1	KGAF	
COc1ccc2c(c1)[C@]1(C=C(c3ccccc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318023	YFXJNGZWHGMBRZ-ITMWZBJBSA-N	668.651	3.234	0	1	KGAF	
CO[C@H](CNS(=O)(=O)c1ccc2c(c1)OCCO2)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1OC	1772638231	HXKBAJWCYJDSBA-SMVSGJMUSA-N	580.703	3.429	0	1	KGAF	
CC1(C)CC(=O)N(CC(=O)N2CCC(N3N=C(c4ccc(F)c(F)c4)[C@H]4CC=CC[C@H]4C3=O)CC2)C(=O)C1	1857569028	SGQDGCCYONAELD-VQTJNVASSA-N	526.584	3.260	0	1	KGAF	
Cc1nc(N)c2ncn(C3CN(C(=O)c4cc(CC5CCN(C6CCCCCC6)CC5)n(C)n4)C3)c2n1	1857619664	QIJVISXVDBWWRZ-UHFFFAOYSA-N	505.671	3.125	0	1	KGAF	
N=c1[nH][nH]c2c1CN(C1=Nc3c(C(N)=O)cccc3[C@H](NCc3c(F)cccc3C(F)(F)F)N1)C21CCC1	1857641478	GARMIBUUICCQKI-JOCHJYFZSA-N	528.514	3.353	0	1	KGAF	
FC1(F)CC[C@@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=N[C@@H]3CCN(c4ccccn4)C3)[nH]2)C1	1857653894	TYLCUGJKUXBFOZ-HUUCEWRRSA-N	506.483	3.482	0	1	KGAF	
C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc(OCC(=O)N4CCOCC4)c(OC)c3)ncc2Cl)c1	1857765759	MQCCLCZLFGYWFE-UHFFFAOYSA-N	538.992	3.410	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@H]4CC=C4[C@@H]6C[C@](C)(CO)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]1O	2356332695	IQYCTFZPKCGQBS-BWBROTECSA-N	736.940	3.131	0	1	KGAF	
CC(=C[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N1C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@H]1C	2356590649	XLVUGUMDULULQB-KLEIYGSUSA-N	594.547	3.166	0	1	KGAF	
CO[C@@H](C)[C@@](C)(OC)[C@@H](O)[C@H]1C[C@@H](OC)[C@H](C)[C@]2(O1)O[C@](C)([C@@H]1CC[C@H]([C@@H]3CC[C@H]([C@@H]4O[C@](C)(O)[C@H](C)[C@H](O)[C@@H]4C)O3)O1)[C@H](OC)[C@H]2C	2356689984	HRLMVMVJBWJIGC-DVDOJOCCSA-N	688.896	3.199	0	1	KGAF	
CC[C@H](C)C[C@H](C)C=CC(=O)O[C@@H]1[C@H](O)[C@@]2(CCC(C)=C[C@H](C)Cc3ccccc3)O[C@@H](C(=O)O)[C@@](O)(C(=O)O)[C@@]1(C(=O)O)O2	2356748396	BVWWWQRIGQHVCP-SRTDKWEGSA-N	632.703	3.342	0	1	KGAF	
CC[C@H](C)C[C@H](C)C=CC(=O)O[C@@H]1[C@H](O)[C@@]2(CCC(C)=C[C@H](C)Cc3ccccc3)O[C@@H](C(=O)O)[C@](O)(C(=O)O)[C@@]1(C(=O)O)O2	2356748397	BVWWWQRIGQHVCP-XJXFCCCBSA-N	632.703	3.342	0	1	KGAF	
CC(C)[C@H]1OC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C5[C@H]6[C@@](C(=O)O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)(CC[C@H](C)[C@@]6(C)O)CC[C@]54C)[C@@]3(C)C[C@@H](O)[C@@H]2O1	2356781332	IFYBSXYNYSBLNA-VNERBBMLSA-N	720.941	3.450	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	2356782353	DWNZUXFPSQNUTK-JWPOYNJYSA-N	930.113	3.406	0	1	KGAF	
CCCCC[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)O[C@H](CCCCC)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC)C(=O)O1	2356835503	KSKBOYZXVAVESI-MWJQJBPESA-N	682.900	3.198	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2cc[nH]c(=N)c2C2=CCC4=C2[C@H](CC2=CN[C](N)C=C2C4)[C@@]1(C)O3	2356864191	UFTRPTGVHRBXBX-WZZVSIEWSA-N	677.734	3.302	0	1	KGAF	
Cc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)[C@@H](C)O)nn1	36386756	ADFRXPPPZCFXQP-VWNXMTODSA-N	536.718	3.215	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	72121418	IWXBPKNLJDGCTB-GNBJCERTSA-N	623.700	3.306	0	3	KGAF	
COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1	206494129	ZWZUTKZINFAOEZ-NRFANRHFSA-N	508.040	3.249	0	3	KGAF	
Cc1c(Cc2ccc(OC(C)C)cc2)c(O[C@@H]2O[C@H](COC(=O)OCC(C)C)[C@@H](O)[C@H](O)[C@H]2O)nn1C(C)C	3979759	AQMKUOARLRRLCK-NUPXYHBHSA-N	550.649	3.146	0	1	KGAF	
COc1ccc2c(c1)[C@@](O)(CNCC1CCN(CCNS(=O)(=O)c3cccc(Cl)c3C)CC1)CCC2	13439720	UGNXFZIICZYMBF-MHZLTWQESA-N	536.138	3.461	0	1	KGAF	
CCCOc1ccccc1N1CCN(Cc2nc3c(C(=O)N[C@H]4CN5CCC4CC5)cccc3[nH]2)CC1	13539210	BCVLPDNMZNZKHT-DEOSSOPVSA-N	502.663	3.498	0	1	KGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NC2CCN(Cc4ccccc4)CC2)C(=O)[C@@]31C	15956205	ZWCCRPJSIQVJAC-HZAQMHFWSA-N	529.641	3.381	0	1	KGAF	biogenic
CC[C@H](C)[C@H](NC(=O)Cc1csc2ccccc12)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]c1)C3	26288350	MEIJZDBFAKTZAL-QVICYHPESA-N	612.756	3.403	0	1	KGAF	
O=C(NC[C@H]1CCc2n[nH]cc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1	27869515	XZSAVYJAPIZAPG-RNJDCESWSA-N	555.745	3.080	0	1	KGAF	
COc1ccc(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1	28864120	SAZWCZURAAVQSN-UHFFFAOYSA-N	575.660	3.473	0	1	KGAF	
CC(C(=O)O)(C(=O)O)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1	29051744	FBCMELUDVDFXSI-UHFFFAOYSA-N	611.654	3.487	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(C(=O)c2ccccc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C	42804963	LMRQAJFOLXDPBG-HOMAGXEVSA-N	635.806	3.108	0	1	KGAF	
CC(C)[C@@H]1OC(=O)[C@@H](C)[C@@H](C)NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O	42835832	HCDWKPJRUMSHJR-RYFNLYJQSA-N	627.808	3.209	0	1	KGAF	biogenic
CC[C@H](C)[C@@H](NC(=O)CCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(C)=O)C(=O)O	49650208	SXNOKYNIIHGUGV-ZHFCJYEASA-N	676.723	3.237	0	1	KGAF	
COc1cccc(S(=O)(=O)N(C[C@H]2CCCO2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)c1	49844831	YZANKHXQXBZCRU-SFGWMHHMSA-N	641.718	3.118	0	1	KGAF	
O=C(O)C[C@H]1CCN(C(=O)COc2ccccc2)C[C@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	50806732	URIAAELPLSHGMJ-FGZHOGPDSA-N	520.630	3.375	0	1	KGAF	biogenic
CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@@]2(CCc3c(OC)c(O)c(OCCc4ccccc4)c(O)c3C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O	85489537	FPDQLJHXZYYPOK-QJFLQPNXSA-N	826.897	3.103	0	1	KGAF	biogenic,in-vitro
CC(C)c1noc(N2CCC(Oc3ncnc4c3CCN4c3ccc(S(C)(=O)=O)cc3F)CC2)n1	88385452	OBQCWJUHMUOTDP-UHFFFAOYSA-N	502.572	3.268	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(C)(=O)=O	95847047	XSAPARVONWBHKR-TUEWKVEFSA-N	625.810	3.174	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)CC1CC1	95854713	VMAGSIYNIDXVES-YVHKJVDXSA-N	507.678	3.111	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	104529265	KRFNPJQBLUQDOZ-LAJGZZDBSA-N	551.684	3.294	0	1	KGAF	
NCCN(CCO)CCOC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1	104963952	LDADMULEZBVORP-GDLZYMKVSA-N	631.730	3.486	0	1	KGAF	
Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NS(=O)(=O)c2ccco2)CC1	144331964	DVBQUBKNTFHPNJ-UHFFFAOYSA-N	565.696	3.458	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C/CCCCN(C)C(=O)N4C3)nc(-c3cccnc3)nc2c1C	169352957	SNNYSOFHVPAJJK-HNJGAMQDSA-N	703.822	3.106	0	1	KGAF	
CCC(CC)[C@H]1[C@H](C(=O)c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1	169694822	FRUGYWQPFGZXNP-RPWUZVMVSA-N	503.555	3.283	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](O)(c2ccc(-c3nccs3)cc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	201956214	ZJEXAGWJQONREJ-PWGRDLKDSA-N	715.895	3.207	0	1	KGAF	
Cc1ccc([C@@H](Nc2c(Nc3ccc(Cl)c(S(=O)(=O)N4CCN(C)CC4)c3O)c(=O)c2=O)[C@@H]2CCCS2)o1	207401440	SPLGZZDGUQTEHE-RBUKOAKNSA-N	581.116	3.272	0	1	KGAF	
Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4c(Cl)cccc4OC(F)(F)F)CCC(F)(F)CC3)CC2)nn1	222965453	JMGMROQORWAYHE-UHFFFAOYSA-N	600.998	3.052	0	1	KGAF	
CC(=O)O[C@H]1[C@H](C)O[C@@H](OC[C@]2(C)[C@@H](O)C[C@H](O)[C@@]3(C)[C@H]2CC[C@]2(C)[C@H]3CC=C3[C@@H]4C[C@](C)(C(=O)O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)CC[C@]32C)[C@H](O)[C@@H]1OC(C)=O	255218216	HQBXVJDKSLYLBE-YIZACVALSA-N	865.067	3.456	0	1	KGAF	
CC(=O)OC[C@]1(C)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@H]3OC[C@H](OC(C)=O)[C@@H](O)[C@@H]3O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3CC(C)(C)CC[C@@]3(C(=O)O)CC[C@]21C	255222549	KGDDABFWPVKVPJ-XHMRWKLVSA-N	967.156	3.126	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@@H]1O	255262795	ROKXRURUBUVHBD-MRHBHJSNSA-N	534.690	3.110	0	1	KGAF	
CC1(C)[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12	257383886	BCNKILSUUHWRTG-PZSMKCAGSA-N	808.959	3.067	0	1	KGAF	endogenous,in-man
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C[C@H](NC(=O)OCc5ccccc5)C(=O)O)[nH]c4c3)cc2)CC1	587206998	QAWJHCOYQLOWKS-MHZLTWQESA-N	570.650	3.485	0	1	KGAF	
C[C@H](c1ccc(C(F)(F)F)cc1)[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288527	JHGLCSINDSJLPI-JPIPDUIASA-N	618.557	3.087	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CCCC[C@H]2NC(=O)OC(C)(C)C	961788374	RSPKGEPTXAGJKY-PDTFHCFTSA-N	564.683	3.041	0	1	KGAF	
CCOc1ccc2nc([C@@H]3c4ccccc4C[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)N3C(C)=O)ccc2c1	961947019	DILLPIINHCIBRE-DTXPUJKBSA-N	552.631	3.415	0	1	KGAF	
NC(=O)[C@@H](c1ccccc1)c1ccc([C@]2(c3ccccc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963221042	VTAANIXQTJYCEO-GZNUUUAQSA-N	531.616	3.077	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2cnc3ccc(Br)cn23)N1	963665696	IBUJYIWIVUIGSQ-HFMPRLQTSA-N	535.398	3.218	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3cn(C)cn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	1772573252	PFJJRGAIDPUFRJ-ZFIFVKQDSA-N	522.510	3.007	0	1	KGAF	
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]6OC[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	2356467137	DWUOJEMDTCMWEH-KRMFFKGLSA-N	750.967	3.377	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3cccc(-c4nnn(C)n4)c3)c(=O)cc1[C@H](NC(C)=O)CC2	2356528585	ACHSOLBIGWGKKJ-BXKMTCNYSA-N	613.675	3.493	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(O)nc2ccccc2c1=O)C(C)C)C(=O)O	2356582754	WFZLZHKZCBUWEJ-CCDWMCETSA-N	561.639	3.124	0	1	KGAF	
CC(C)[C@]1([C@@H](C)O)CC[C@@H]([C@H]2CC[C@H]3C4=CC[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)C4=CC[C@]32C)C(=O)O1	2356586502	CEVOADNZIYQSMG-XQCKCXTJSA-N	618.808	3.399	0	1	KGAF	
C[C@H](CO)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)CC(=O)O	2356592866	NEMVEIWPGUHNJI-MFKWGIFDSA-N	678.684	3.132	0	1	KGAF	
COC(=Cc1ccc(O)cc1)C(=O)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@H]1OC(=O)[C@H]1C=Nc2cc(Br)c(O)cc21	2356601053	HGYNMJBWPQUEQZ-MLHDVUGYSA-N	656.442	3.361	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]45O)[C@@]3(C)CC2)[C@@H]1O	2356628696	BKDRFPSNQMXZKP-QYNSVTDWSA-N	532.674	3.030	0	1	KGAF	
COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(=O)C3CCCCC3)c(C3CCCC3)cc2c1	2356769827	OWZHDGZSYBSLHA-CXEGQFNXSA-N	530.614	3.153	0	1	KGAF	
COc1cc(C=C(C[C@@H]2c3cc(CCO)cc4c3C(=C[C@@H]2CO)[C@H](CC(C)C)CC4)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@H](O)[C@H]3CNC[C@@]2(O)O3)ccc1O	2356773296	VWRYAUHLDBUNSC-WAOQQQLMSA-N	721.844	3.002	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)[C@H](CCO)Oc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@@H](O)[C@H]2CCO)cc(OC)c1O	2356821742	GEHCZTGAAJGTSA-CQHSAVAJSA-N	671.832	3.155	0	1	KGAF	
OCCOc1cc([C@@H]2Oc3c(c4c(c5c3CC[C@H](CO)O5)-c3ccc(O)cc3[C@H](Cc3ccc5c(c3)=CCN=5)C4)C[C@H]2O)ccc1O	2356864408	VULJPAJAVHPRPU-FQKSUHMRSA-N	635.713	3.155	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	61947694	PPYWVCVFIVORDV-MHPIHPPYSA-N	531.675	3.058	0	3	KGAF	
CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	4173214	ZGXFBYKKTZUAGE-SVBPBHIXSA-N	635.762	3.191	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@H](C)OC[C@@H]2Cc2ccccc2)cc1	14953632	PBWNGEMFPZKLHH-GVXSCFBNSA-N	530.687	3.096	0	1	KGAF	
CC(C)OC[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1	26662562	BJQLQULIQREYIS-HHHXNRCGSA-N	535.626	3.212	0	1	KGAF	
O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)NCCOCCc3cccc(C(F)(F)F)c3)c2s1	26962435	QLRMBWSNYDHPIV-UHFFFAOYSA-N	547.621	3.015	0	1	KGAF	
CCC[C@@H](NC(=O)C1(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)CCCC1)C(=O)C(=O)N[C@@H](C)c1ccccc1	27092817	UHFTWHNFOYTCIX-WWNPGLIZSA-N	544.693	3.306	0	1	KGAF	
Cc1cccc2c1[C@@]1([C@@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1N2	27207820	BBOVGJPWQAJNJG-JEHXUPJSSA-N	678.793	3.358	0	1	KGAF	
CC(C)C[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O	29209370	ZLWNKQVWHKWFSP-LHEMBZLFSA-N	565.715	3.469	0	1	KGAF	
CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(S(C)(=O)=O)c1	40425104	HGNAWYKFKAMRLN-UHFFFAOYSA-N	511.969	3.121	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	42765312	PFGHAYYAZWJCJS-PVNBIUFMSA-N	594.705	3.052	0	1	KGAF	
COc1ccccc1N1CCN(CCCn2ncc(N3CCN(C[C@H]4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1	44305537	LLWRCKPZQATKSY-DEOSSOPVSA-N	595.144	3.080	0	1	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21	82174108	AAICKNYCQCHCBP-QHCPKHFHSA-N	513.683	3.158	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)c3ccco3)C2)c1	82214327	QOCDJKVZJLZBBC-GOTSBHOMSA-N	508.571	3.464	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(Cc4cccnc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	95541466	VDMNJFCVHVBDHL-OVKFHSAPSA-N	763.030	3.425	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@H](C)O3)cc1	95773359	HRANYFDCXZEPRE-QNBZCSHPSA-N	721.899	3.346	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104615073	LBTCERXYDLNVPV-SVBPBHIXSA-N	621.687	3.450	0	1	KGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)N[C@H]1C[C@H](N2CCC(O)(c3cncs3)CC2)C1	149204632	LCOOFJGNYNCBNF-IYBDPMFKSA-N	506.554	3.148	0	1	KGAF	
Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)CC(F)(F)F)c3O)c(=O)c2=O)C2(C)COC2)o1	207367228	MRHPZVNAGXMSIH-NRFANRHFSA-N	507.465	3.457	0	1	KGAF	
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(O[C@H](CO)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O	210461356	ASYBYLYCBSRGRZ-GOHMONDASA-N	554.592	3.171	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1	210872647	MEMYGHXOLCMPKL-PIXQIBFHSA-N	523.697	3.207	0	1	KGAF	
COc1nc2ccc(C(O)(c3cnnn3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1	219531604	UWUFHIQABBLHMZ-UHFFFAOYSA-N	542.003	3.215	0	1	KGAF	
CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2[C@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]231	253795105	ZEVSOYHDHCQCIL-FKBRFRGQSA-N	548.640	3.352	0	1	KGAF	
CO[C@@H]1C[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]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@@H]7[C@@H]6CC[C@]6(C)[C@@H](C(C)=O)[C@H](O)[C@@H](O)[C@]76O)C5)C[C@H]4OC)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O	255261844	QYFYMPLPVFIHAB-WQUAHWCJSA-N	929.151	3.138	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1	299830171	WYFXWUPYXCJJHI-GJSUWPCLSA-N	771.960	3.436	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	299881712	OMMIPXQHSNPZRP-DANFDKMISA-N	558.635	3.419	0	1	KGAF	
COC(=O)c1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1F	587290679	MBZSPFQBMZCYOA-KPDQASITSA-N	674.630	3.230	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1Oc1nc(Cl)ncc1F	587292402	BATUZBJGBRMBSW-LUPWXANFSA-N	699.040	3.021	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H]([C@H](c2ccccc2)c2ccc(F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292959	FDBYUJYBOGUFBP-UWQQOXROSA-N	630.621	3.236	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(Cl)[nH]c4cccc(I)c24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587295082	PMJVSGQDZLVBMV-QZDNOKHHSA-N	721.884	3.377	0	1	KGAF	
COC(=O)C[C@@]1(c2ccccc2Oc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308764	UHDORKXWXVAVJY-QCHCXUROSA-N	686.666	3.147	0	1	KGAF	
CCOc1cc([C@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)ccc1OC(=O)CC	961954018	RRIJCCFRPQOFPU-JCGRVDTESA-N	573.646	3.182	0	1	KGAF	
CCOC(=O)[C@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21	962907134	ZZBAAVHCGGCKGG-APJQNUAFSA-N	525.562	3.370	0	1	KGAF	
CCOC(=O)[C@@]1(c2nnc3c(Cl)nccn23)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963796370	PADPHWOIUNUZTD-LJAQVGFWSA-N	589.008	3.351	0	1	KGAF	
COc1ccc([C@]2(C)NC(=O)N(C[C@@H](O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1	1857538183	LEFQLABYYVJLDZ-HVNZXBJASA-N	528.653	3.230	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN1CCO[C@H](C)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1	1911572213	WHADOAGYFAXJSS-QGUKFAFCSA-N	585.689	3.161	0	1	KGAF	
C[C@@H]1C[C@H]2O[C@@]3(C[C@]4(C)C5=CC[C@@H]6C(C)(C)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)CC[C@]67C[C@]57[C@H](O)C[C@]4(C)[C@@H]13)O[C@H]2C(C)(C)O	2356433236	BYEVNGZCWMHRBE-UDXGSNLLSA-N	618.808	3.042	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)C=Cc3ccccc3)C[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@@](C)(O)CC[C@H]2OC(C)=O	2356567004	CQQZBDQIENVBPF-LWMUNEQHSA-N	558.624	3.137	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]23C[C@H]1OC3=O	2356614305	PLELFXNYDKNZMT-PZRLFAOLSA-N	632.835	3.479	0	1	KGAF	
CO[P@@](=O)(O)O[C@H]1[C@H]2O[C@H]([C@@H](C)C(C)C)C[C@H](C)[C@H]2[C@@]2(C)CC[C@H]3[C@@H]([C@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]12	2356781540	BIUDJYFTJQRTNI-RJUOFJKPSA-N	654.756	3.183	0	1	KGAF	
COc1ccc(C[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](Cc3ccc(O)cc3)C(=O)Nc3ccccc3C(=O)N[C@@H](C)C(=O)N2C)cc1	2356813244	CEQGGZQHZPZNPF-RJTFWAQASA-N	671.795	3.142	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	13438712	HLUUKMWLLADVRH-ROUUACIJSA-N	507.342	3.237	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1	26577150	HSBMXZBFFIYWNX-DUSBTPNUSA-N	542.677	3.265	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)[C@@H]1CN3CCC1CC3)C2	27317322	IXUVYBXOOQUFFT-BYMHMWHSSA-N	567.796	3.392	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)CSc1nccc(C(F)(F)F)n1	28103208	NFFYGTMOTZXPRL-UUOWRZLLSA-N	592.596	3.489	0	1	KGAF	
COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CNCCN3)=NN[C@H]2CCc2ccccc2)c(OC)c1	28870865	JUWUBTRCLVHZON-PYPSMOBWSA-N	595.748	3.152	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(NS(C)(=O)=O)cc2)c2ccccc2C)cc1	28890569	PQPJEROWBUPCFU-UHFFFAOYSA-N	515.657	3.229	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCSC(C)=O)NC(=O)[C@H]2CCCCN2CC1=O	38377732	AKUZUUGPWSTEGZ-FTXZBAAWSA-N	655.862	3.020	0	1	KGAF	
CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(C)=O	44405091	HJSDVHQHZYTQEH-ULNSLHSMSA-N	560.670	3.223	0	1	KGAF	
CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=N[C@H]2N=C1NC(=O)OC[C@@H]1COCCN1	45259825	MZXYVIPIHWTADU-IDISGSTGSA-N	526.601	3.096	0	1	KGAF	
CCOC(=O)CNC(=O)C(=O)[C@@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2n1C	49777503	VDMAZALTCXMGIT-RRPNLBNLSA-N	618.731	3.197	0	1	KGAF	
C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)cn2)CC1)C(F)(F)F	53229330	YDAABCXERXOGDC-LBPRGKRZSA-N	526.459	3.191	0	1	KGAF	
O=C(CN1CCOCC1)Nc1ccc(-c2cccn3c(=O)cc(N4CCOCC4)nc23)c2oc3ccccc3c12	66259433	OTIMNESSNBBNGO-UHFFFAOYSA-N	539.592	3.368	0	1	KGAF	
Cc1ccc(-c2nc(C(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)OCCN)co2)cc1	82072477	DDDGQEJLSLPNOF-JOCHJYFZSA-N	508.575	3.347	0	1	KGAF	
COc1ccc(NC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cc1	82157498	KJTOSCLVEFRCDQ-CONSDPRKSA-N	727.794	3.338	0	1	KGAF	
C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82220458	KDQGAIHIQPDSOM-MZBJOSPHSA-N	539.673	3.284	0	1	KGAF	
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](NC(=O)c4ccccc4)[C@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95542863	RNAMJRRGAKLJRS-MHHARFCSSA-N	811.881	3.165	0	1	KGAF	
CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@@H](CN[C@H](CN)Cc1ccc(O)cc1)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1	95606927	DHAOTMXALHXMQL-HILZTOJASA-N	812.113	3.394	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809583	KXHVQXLYWFXFER-CZBREUMFSA-N	609.749	3.245	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95835215	HCWMKQYEAWMZMO-FXABVQRQSA-N	563.655	3.031	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95850072	YHPGSYJSBQWSKM-ISCCLHIJSA-N	566.680	3.183	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95859374	DTEXLAAZNSIQKQ-VFUKXHBFSA-N	600.694	3.173	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@]5(CCCNC5)OC4=O)cn3)nc2n1C1CCCC1	118589026	GAAOQIXOPLWYKD-SANMLTNESA-N	504.595	3.466	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)c(Cl)c2)[C@H](NC=O)CC3)c1	141685730	JSDWCARVVZTNCH-NZQKXSOJSA-N	537.469	3.471	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOC4=C(c5cccc(Br)c5)C(=O)OC4)CC3)nc21	169332420	UJZUSJLOZLHBCY-UHFFFAOYSA-N	601.429	3.123	0	1	KGAF	
COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)N(C)C)n1)CCN2	221666476	BTCJFMZWUQMQJI-UHFFFAOYSA-N	525.635	3.027	0	1	KGAF	
CCCCC/C=C\C=C\C(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@@H](O)/C=C/C=C/CCCCC)[C@@H](O)[C@H](O)[C@H]1O	255275793	WHBQKCNBNMZYEO-VKVLISMZSA-N	858.975	3.429	0	1	KGAF	
C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N(C)C[C@H]1OC[C@H](N)CO1)N1CCN([C@H]2CCCN(c3ccccc3)C2)C1=O	257843687	KUMPYNAQSAMMEH-VDMNIGARSA-N	574.726	3.205	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](CC(C)C)C(=O)N2	299874059	AUGZEVKLEDMUFN-NOOIUNMQSA-N	510.679	3.286	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c(OC)c1OC	299883798	SAATWQAFLLBOIN-QLUCZCCCSA-N	540.657	3.435	0	1	KGAF	
O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O	504241676	IKOJGZXGNJBEAX-DYIKCSJPSA-N	604.663	3.426	0	1	KGAF	biogenic
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC2(CC(c4ccc(C(F)(F)F)cc4)C2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287868	BQAKMGQXOATVRA-IKKDLRFJSA-N	630.568	3.231	0	1	KGAF	
CC[C@H](C)c1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC	587309984	YPZRQZQRTCMSQF-SPCGYAOYSA-N	608.640	3.159	0	1	KGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587372568	FKNXDLXXPBTWNY-GREBRCKQSA-N	503.529	3.023	0	1	KGAF	
CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1772621122	SJAZYRWWPWLEQU-IZZNHLLZSA-N	534.701	3.043	0	1	KGAF	
CC[C@H](C)[C@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1772622169	NTJPDCDVACGKEF-KCCHKSAESA-N	546.712	3.369	0	1	KGAF	
CCN1CCN(C(=O)CCC(=O)Oc2ccc(C[C@H]3C(=O)OC[C@@H]3Cc3ccc(OC)c(OC)c3)cc2OC)CC1	1857769512	MUDTZZISOJTRJP-BJKOFHAPSA-N	568.667	3.137	0	1	KGAF	
CC1=C2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C	2356381071	ZMOGQUZDNDWVKU-JJVWTJKGSA-N	632.835	3.385	0	1	KGAF	
COc1ccc([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)cc1	2356465619	ATMFHNWRJMSKJS-RWCYZESJSA-N	629.728	3.384	0	1	KGAF	
CC(=O)O[C@H](C)[C@@]1(O)CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]21C	2356748026	OZHBHGCAZRASMM-SXYYWEPPSA-N	530.658	3.138	0	1	KGAF	
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	38139433	MYEJFUXQJGHEQK-HFOPPTGSSA-N	530.658	3.014	0	3	KGAF	
CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(CCc3c[nH]c4ccccc34)C(=O)[C@@]12C	38146115	FJDYDSOYUAXESK-RPXVOGMMSA-N	517.582	3.091	0	3	KGAF	
COc1cccc([C@H](c2nnnn2Cc2ccccc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC	72120592	KJPMZVPLCTZYLD-AREMUKBSSA-N	539.640	3.257	0	3	KGAF	
COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Br)c3)oc12	2406316	VRPBZDKLTAZZES-FGZHOGPDSA-N	541.398	3.488	0	1	KGAF	
CN(C)CCCNC(=O)/C=C/C(=O)N(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1	13861832	NXHJGHKRQJSQMH-CMDGGOBGSA-N	512.412	3.118	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O	26176394	VLLLITYCMXJBJW-LDMRJHMCSA-N	521.507	3.070	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	26187262	CGOXUXJGSUGKBJ-POZMWYPSSA-N	555.524	3.266	0	1	KGAF	
CC(C)[C@H](N)C(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C	27318819	PPWHAMJHWSQFJG-TVFROPFISA-N	529.747	3.034	0	1	KGAF	
CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCCCCCc3ccccc3)O[C@@H](C(=O)O)[C@@](O)(C(=O)O)[C@@]1(C(=O)O)O2	27321528	NQKZCOPOYQXZLY-OXIAQMBNSA-N	608.681	3.154	0	1	KGAF	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1CO[N+](=O)[O-]	27765121	WCHMGMWCCSRSHW-VIESYXDISA-N	539.581	3.131	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1C[C@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)OCc1ccccc1	28759202	KWJAFFUEDWUZAR-WFSCRAEGSA-N	649.833	3.041	0	1	KGAF	
CS(=O)(=O)CCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1	28951758	NXEKPYWQVKXSPV-UHFFFAOYSA-N	532.525	3.042	0	1	KGAF	
COCCOC(=O)N(C)[C@H]1CCC[C@H]([C@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1	34801721	RMIHUCKIXBQQLS-HFMPRLQTSA-N	534.631	3.367	0	1	KGAF	
COCCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C	71330736	HVLNVFOAUCUYQK-UHFFFAOYSA-N	534.661	3.479	0	1	KGAF	
COc1cc2nc(NCCc3cccc(OC)c3OC)nc(NCCCN3CCOCC3)c2cc1OC	82119732	BDPCWVDRQVPFCS-UHFFFAOYSA-N	511.623	3.453	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	82236084	OTJWNYRPFIYXDA-CNVLFFCLSA-N	522.646	3.002	0	1	KGAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc4c(c3)OCO4)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1OC=O	85644309	XKYRDXZNJADCQR-IDAMAFBJSA-N	534.517	3.036	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)NCCc1ccccc1	87520352	GCKXQCBAEIHTRK-ZYADHFCISA-N	744.982	3.197	0	1	KGAF	in-vitro
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C	95693782	CQZVRHUHRGDROH-RZQQEMMASA-N	564.652	3.453	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95781969	VCXGROJQVVTXEO-OSWQYVSFSA-N	581.135	3.340	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c(NC(=O)C3CC3)cccc2C1=O	95834574	AIXLPKOKBZXXLV-UZEJHQAJSA-N	509.603	3.116	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)Cc1ccncc1	95852392	GAZXHMFIMHCKKU-HIAVRWOZSA-N	576.760	3.381	0	1	KGAF	
NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)Cn1ccnc1	96905642	JIOCJUXQVFBROM-CQSZACIVSA-N	528.297	3.438	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	104514041	PIRDJNDGFHIWFT-IBHPWDLASA-N	590.721	3.144	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)CSC(=S)c4ccccc4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105115229	MUTXNCSGSAVBQH-OAQYLSRUSA-N	594.763	3.485	0	1	KGAF	
O=C(CN1CCOCC1)N1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1	113133262	ZOICHFMRBDEPTO-UHFFFAOYSA-N	518.540	3.278	0	1	KGAF	
COCc1ncnn1-c1ncc(OC)c2c(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c[nH]c12	140350832	SBUIFDSBISGRFD-UHFFFAOYSA-N	523.553	3.128	0	1	KGAF	
CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O	150352393	PUBXIIADYBXHSN-BJMBPNFVSA-O	800.916	3.471	0	1	KGAF	endogenous,in-man
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F)Oc1cccc2ccccc12	169343502	MAHMMAOCDHJLDP-KLFIWQSLSA-N	549.492	3.369	0	1	KGAF	
CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	169356202	NYKHOKYMCTYWAW-NZJRKLBWSA-N	522.690	3.183	0	1	KGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@@H]4C(C)=C[C@@](OC(C)=O)(C[C@@H]4C)[C@@H]3C2=O)CC1	169371072	MGMRQABEGQLUFM-WXZVHJAESA-N	509.647	3.116	0	1	KGAF	
CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCCCCc3ccccc3)O[C@@H](C(=O)O)[C@@](O)(C(=O)O)[C@@]1(C(=O)O)O2	195339033	NQKZCOPOYQXZLY-VWYHTUODSA-N	608.681	3.154	0	1	KGAF	
COc1cc(OC)cc(N(CCCN)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1	204158357	DIDLAUMNKKUFSF-UHFFFAOYSA-N	510.620	3.042	0	1	KGAF	
C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1ccnn1	207149467	MYFHTAWVDSNJJK-IKGLDXFJSA-N	508.508	3.429	0	1	KGAF	
CC[C@@H](C)[C@H](NC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]21	238755133	VTDLGHFMEISLMC-OYODBYELSA-N	617.791	3.028	0	1	KGAF	
CO[P@@](=O)(O)O[C@@H]1[C@H]2O[C@@H]([C@@H](C)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@H]3[C@H]([C@H]12)[C@@H](O)[C@@H](O)[C@H]1[C@](O)(COS(=O)(=O)O)CC[C@]31C	255276538	WKISFVGMBZLDAI-OXUDTXCDSA-N	654.756	3.185	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@@]13C[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)C(C)(C)O3	299834006	SOZUHCVDTJHZQG-WTDCVXMASA-N	574.623	3.164	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(I)cnc(Cl)c2[nH]1	587044987	BKHKFTBNQIIXHB-WSMBLCCSSA-N	605.934	3.228	0	1	KGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2ncc[nH]c-2n1)OCc1ccccc1	587224619	PJBKBBLYFGXVNI-IZZNHLLZSA-N	577.645	3.186	0	1	KGAF	
CCN(CC)c1cc(Br)ccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283520	UEVKRENXFJUGTL-JQEKMVKZSA-N	672.525	3.246	0	1	KGAF	
CC(C)[C@@]1(c2cccc(Cl)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289852	GKKSVOMPLJBOOB-FVIABVBBSA-N	617.022	3.240	0	1	KGAF	
CC1(C)Cc2[nH]c3ccc(F)cc3c2[C@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587292516	GWHVESBBAQIOJE-RPFRIFMXSA-N	647.652	3.384	0	1	KGAF	
C[C@@]1(c2ccc(NC(=O)c3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294888	JJDVNUOPLTZKGZ-JLJSDRHTSA-N	655.656	3.064	0	1	KGAF	
Cc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc12	587311369	RAVACACLMMLZBO-WVTCYKEDSA-N	600.620	3.273	0	1	KGAF	
C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(Oc5cc(O)ccc5C(=O)[C@@H]4c4ccc(F)cc4)C(=O)[C@@H]3C(=O)N21	587331757	JZVMTFIVTVZZNM-RHCJVLLZSA-N	647.606	3.338	0	1	KGAF	
COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1	587361527	ZGJDAIMBTKCONZ-HOBYLGIPSA-N	658.631	3.407	0	1	KGAF	
Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3CCC(C(N)=O)CC3)nc12	587789985	BDGAEPNAPVZKHQ-LHSJRXKWSA-N	528.426	3.230	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12C=C(C)N(CC(=O)O)C(=O)C2	962991170	SXFLHWPVONXEDG-HHHXNRCGSA-N	526.973	3.431	0	1	KGAF	
COCCN1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1	1772576215	XPHNRLYWTFEGFC-UHFFFAOYSA-N	505.623	3.325	0	1	KGAF	
O=C(N[C@@H]1COC[C@H]1O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1	1772657216	HOGJVCQYWDYRBI-DHIUTWEWSA-N	521.936	3.469	0	1	KGAF	
CC[C@H](C)[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC	1857746241	BLBGDRJUWRFEDQ-VSERBBSRSA-N	887.088	3.376	0	1	KGAF	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@H](OC(=O)c3ccc(Br)cc3)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356347670	WOHSNSWFBZIMAT-MUFJILTASA-N	846.559	3.342	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OC[C@H](C)[C@](C)(O)C(=O)O[C@H]2[C@](C)(O)[C@H](C)[C@H]3OC(C)=O)OCO4	2356399674	DDHWPIHUAUHIEM-MGRHYBLRSA-N	588.606	3.477	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C5=C(CC[C@@H]43)[C@H]3CC(C)(C)CC[C@]3(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC5)C2(C)C)[C@H](O)[C@H](O)[C@@H]1O	2356405732	CESLMJOIHBNCGO-PGASFNJCSA-N	750.967	3.098	0	1	KGAF	
O=C1N[C@H](Cc2cccs2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]12	2356459558	REILDYBHTSSVQM-ZISVTMBZSA-N	670.795	3.111	0	1	KGAF	
CCOC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)C[C@H](O)[C@]5(C)CC[C@@]34C)C2(C)C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356605145	UXLPTJYAPVZXJE-YVBQKNDRSA-N	809.047	3.359	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C	2356661842	RZPGHGRAYXXUEA-XDZXDJIYSA-N	520.674	3.037	0	1	KGAF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@@H](O)CNC=O)cc1Br)[C@@H]2O	2356732305	ACLQABYEWNXQAA-BUKVSMQUSA-N	777.055	3.229	0	1	KGAF	
CC(C)[C@H](O)CC[C@@H](C)[C@@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356823997	GQYJROWZIAIKNI-UEFZOPBSSA-N	532.740	3.323	0	1	KGAF	
CN(C)CCNC(=O)C[C@@H]1c2nc(NC(=O)c3ccc(F)cc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356825864	HUNOKRGBBOFONI-TURMDNRASA-N	532.682	3.018	0	1	KGAF	
C[C@@H](CCC(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356854670	RREHMGJXGBNQTM-JUZYLXEZSA-N	520.711	3.228	0	1	KGAF	
CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	4182758	SASCGSVCGVUQSN-RRPNLBNLSA-N	651.830	3.356	0	1	KGAF	
O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21	26262459	ZTTSJHWCSXDEGV-UHFFFAOYSA-N	552.635	3.396	0	1	KGAF	
O[C@@H](CN1CCN(CC(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21	26577222	XFHRVXXUEWPVFC-SANMLTNESA-N	507.642	3.428	0	1	KGAF	
CC(=O)N[C@@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)c1ccccc1)[C@@H](C)O	27708046	CIZNXIPAQXGUOX-LBOBHDSISA-N	653.780	3.161	0	1	KGAF	
CC(=O)CCCC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1=O	28758986	HQXHYQIZXOYMFP-FKAPRUDGSA-N	573.694	3.013	0	1	KGAF	
O=S(=O)(N[C@H](Cc1ccc([C@H]2CC(O)=NS2(=O)=O)cc1)C1=NC[C@@H](CCc2ccccc2)N1)c1cccc(F)c1	28977632	LEUYMQLWZMGUTG-LGPLSSKUSA-N	584.695	3.450	0	1	KGAF	
COc1ccc(CNC2CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1	43201735	HTDZPEFRSMPDQX-ZEQKJWHPSA-N	530.710	3.351	0	1	KGAF	
CO[C@H]1CN(c2nc(-c3ncccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	59128895	OSHOLVCAJUAKIU-MNOVXSKESA-N	511.391	3.265	0	1	KGAF	
O=C(/C=C/c1cccnc1)NCCCCCCS(=O)(=O)N(CCN1CCOCC1)OCC1CCCCC1	68207958	RCXAZFLDKVQKEZ-OUKQBFOZSA-N	536.739	3.247	0	1	KGAF	
COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)CN2)c1	72129813	LSFKJVANTKZZBV-HQBLUFQISA-N	683.828	3.000	0	1	KGAF	
COC(=O)[C@@H](O[P@@](C)(=O)OCc1cn(C[C@@H](NC(=O)CN(Cc2ccccc2)C(=O)C(F)(F)F)C(C)C)nn1)C(F)(F)F	82138038	NKFZFYAEMBRNQW-KUQKMVAZSA-N	645.494	3.470	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC	82218948	ATYXHAQWMGWJQQ-ZODMCCGTSA-N	512.647	3.142	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC	82235978	QKYZOHCFRDGJIZ-XZOQPEGZSA-N	518.724	3.298	0	1	KGAF	
CNC(=N)NC[C@H]1C[C@H]2C[C@H](C=C[C@@]2(O)C[C@@H](CCc2ccc(O)c(OC3CCNCC3)c2)OC(C)=O)[C@@H]1C	85628144	QAXDKIOQDDPTJC-VNXTYARQSA-N	542.721	3.101	0	1	KGAF	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	95613233	QHSSQFJZPOJIOL-KTBGKDHWSA-N	559.707	3.459	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C	95687136	KLLMHBMLZNELKB-RHGYRFJNSA-N	515.582	3.057	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95848777	XCQWCPCQWMBPNF-GTNJKRJXSA-N	619.737	3.476	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95850074	UCZKSCNKTZTGQZ-CEYNDMKZSA-N	623.775	3.098	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(CC2CCOCC2)C1	95867555	YGYSTBHWEFBZQP-VWLOTQADSA-N	507.606	3.495	0	1	KGAF	
O=C(N[C@@H]1[C@@H]2CC[C@H](C2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	100788369	GQCWIZZVARXZGR-SNTZQKLQSA-N	547.516	3.192	0	1	KGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)OCCN(CCN)CCO)co2)cc1	104950569	OGUYWYCGHLPPHN-LJAQVGFWSA-N	596.725	3.412	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105114641	AEIAGZGCUILWDA-FQEVSTJZSA-N	583.487	3.453	0	1	KGAF	
C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1	136405777	INYUFROKXKFBJE-ACWJOKAYSA-N	580.520	3.089	0	1	KGAF	
CC[C@@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C	137197330	ULQXKOIGVXLOOC-VKKXVIDFSA-N	500.684	3.183	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@H]1C)OCO3	137571401	WZHLOZOCPVZWTE-XRACDWGFSA-N	514.527	3.113	0	1	KGAF	
O=C(CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1)N1CCCC1	144240532	PNQZNFPPGFVTNQ-UHFFFAOYSA-N	510.602	3.144	0	1	KGAF	
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](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@@H](O)[C@@H]1O	169362056	WDJUZGPOPHTGOT-CVKVYUOASA-N	764.950	3.247	0	1	KGAF	
COc1cc([C@@H](O)[C@H](CO)Oc2ccc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@H]3CO)cc2OC)ccc1O	238739990	VACMQIXGPUCTNV-UQMGHXSLSA-N	556.608	3.026	0	1	KGAF	
COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H](C(=O)NOCC2CC2)[C@@H]3c2ccccc2)cc1	254153217	VTPOYRYYQYJPIX-VSVWWGLCSA-N	547.604	3.420	0	1	KGAF	
C[C@H](CO)N1[C@H]2CC[C@H]1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2	261147435	OEACICXLKCZAIY-LEOXJPRUSA-N	546.676	3.056	0	1	KGAF	
CS(=O)(=O)N1CCCCC(=O)N2CCc3cc(ccc32)NC2=NC=C(C(F)(F)F)C(=NCc3cccnc31)N2	584905367	FOLRUTAUDNCQAE-UHFFFAOYSA-N	561.590	3.337	0	1	KGAF	in-vitro
O=C(O)c1ccccc1[C@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284258	XRPDKCWOGNVQKS-IVEFGXDISA-N	721.509	3.300	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2-c2cccc(Br)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587285121	GAXZZXOFPPRDPG-CMGOAQFESA-N	678.488	3.462	0	1	KGAF	
CC[C@H](C)Oc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cl	587287400	XGWLKWFRANYEKD-AQYPXBRHSA-N	629.058	3.468	0	1	KGAF	
Nc1c([C@@]2(c3c[nH]c4ccccc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cnn1-c1ccccc1	587299707	SNKRBSZFJHHAJG-NKMSFPHESA-N	718.719	3.089	0	1	KGAF	
Cc1coc2c1C(=O)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1c-2ccc2c1CCC[C@]2(C)CO	587315613	NHXFEZWRAGRCMY-QUAKEWGUSA-N	726.731	3.142	0	1	KGAF	
Cc1cc(-c2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)ccc1O	587323313	ZVUANLWCZLVLNO-CBECFOCPSA-N	642.657	3.492	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@]23F)N1	587720131	RVZUBPMWRDDOSB-DNDYHOFVSA-N	608.520	3.383	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@@]2(CN1C(=O)c1ccccc1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587761092	OIGGMKMOECRKPO-KORXNWOMSA-N	533.394	3.195	0	1	KGAF	
COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	1772598519	LNOXNUZPOWYGPM-LPKQAODOSA-N	629.085	3.282	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2C[C@@H]3CCCN[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772641455	ZVECZAKPYAYDBN-KXBFYZLASA-N	570.988	3.310	0	1	KGAF	
COC(=O)CNC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1OC(C)C	1857633925	LNTCQQQTEIKINW-UHFFFAOYSA-N	517.174	3.482	0	1	KGAF	
CC(C)[C@@H](C)[C@@]1(C)C(=O)C[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@]4(C)C3=CC[C@]2(C)[C@@H]1C(=O)O	2356506822	KTRZOFQWEWCGPB-ODCHLNIESA-N	650.850	3.310	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]3[C@H](OC(=O)[C@H](C)CC)[C@H](O)[C@@H]4C(C)(C)[C@H]1C[C@@]234	2356515601	UCYIORGKGNGOAR-QYUASVHWSA-N	548.629	3.210	0	1	KGAF	
CC=C(CO)C(=O)O[C@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2cc[nH]c(=N)c2C2=CCC4=C2[C@@H](Cc2c[nH]c(=N)cc2C4)[C@@]1(C)O3	2356607079	PCOXUNZQURKHJN-ZYDNKOGHSA-N	676.726	3.253	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[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=O)C[C@@]54O)C3)C[C@@H]2OC=O)C[C@H](OC=O)[C@@H]1O[C@H]1C[C@@H](OC=O)[C@@H](OC=O)[C@@H](C)O1	2356620751	DOMHWKQEPDYUQX-SSRSYVBBSA-N	920.999	3.122	0	1	KGAF	
CCC(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)O[C@@H]1[C@H](C)[C@H](C(C)C)O[C@](O)(CC)[C@@H]1C	2356637626	YPONJNWPRXCLHS-HVPKFYMASA-N	500.673	3.138	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@@H]6COCC[C@@H]6[C@@H]5C)CO4)[C@@H](O)[C@H]3O)c2c1O	2356728113	ZEYVAITXDCGYQB-YDYBHIDVSA-N	636.694	3.277	0	1	KGAF	
COc1c(OC(C)=O)cc(-c2cc(=O)c3c(OC(C)=O)c(OC)c(OC)c(OC)c3o2)cc1OC(C)=O	13839634	COGDMAJTHUAPNO-UHFFFAOYSA-N	516.455	3.270	0	1	KGAF	biogenic
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@@H]3OCCC[C@H]23)cc1	14946405	LDJWKKOBSVJUAX-QLHPUIKHSA-N	576.712	3.192	0	1	KGAF	
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)cc1	28378974	WKDILKCNGHPSLM-MVPYWAIYSA-N	670.675	3.463	0	1	KGAF	
NCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1	28393164	YEUMEJHOKABUMX-RUZDIDTESA-N	540.133	3.069	0	1	KGAF	
O=C1[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1CCCCCCCCCCCCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O	28826494	FAZIIHJARSKSIK-OUMJIQPGSA-N	500.636	3.212	0	1	KGAF	
Cc1cccc(Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)c1	43524342	XQMZTXLYZHFACU-GDLZYMKVSA-N	545.594	3.280	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)NC)CC3)cc(-c3ccccc3)n2)CC1	49745655	HBBKRUIVEKQEGQ-MHZLTWQESA-N	650.777	3.145	0	1	KGAF	
Cc1ccc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1	72108498	PIKKDCBNCJTTFT-UHFFFAOYSA-N	512.566	3.197	0	1	KGAF	
O=C(/C=C/c1ccccc1F)Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1	72175791	DTWSIJKIHDWHJE-UYXJUPLPSA-N	561.524	3.283	0	1	KGAF	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(Nc2cccc3ccccc23)N[C@@H](C)C(=O)OCC(C)(C)C)[C@@H](O)[C@@]1(C)O	95576033	VNGNVDZLZQQIAP-MWPHEXKPSA-N	657.665	3.384	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95821406	GOLGPKZUGFBYOC-GVNDJSPXSA-N	560.651	3.344	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C)CC)Oc2ccc(cc2)/C=C\NC1=O	95909433	VNEXXKFUERBRNG-DECPBOOQSA-N	631.818	3.370	0	1	KGAF	biogenic,in-vitro
CCOc1cccc(NC(=O)/C=C/C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(Br)cc2)C(N)=O)C(C)C)c1	96142861	LAHQEHNTHAUTTK-NHEHZLCWSA-N	722.681	3.258	0	1	KGAF	
NCCCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	104349930	TXTSKKVWVHPGGQ-IHLOFXLRSA-N	571.722	3.182	0	1	KGAF	
COc1cc2nc(NCCCN3CCN(C)CC3)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC	105156239	IFTMCRKOZIWMPV-UHFFFAOYSA-N	540.665	3.334	0	1	KGAF	
O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3ccccc3F)c2c(=O)[nH]1	114403869	FJBDBEKSWTXDSH-UHFFFAOYSA-N	506.519	3.297	0	1	KGAF	
N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)n3)CC2)C1	118800627	BVSSQCPOTRJYOO-UHFFFAOYSA-N	535.534	3.465	0	1	KGAF	
CC(C)COc1c(F)cc(-c2csc(NC(=O)Cc3coc4c3c(=O)n(C)c(=O)n4C)n2)cc1F	139065599	NBNOGVOWEZWSDX-UHFFFAOYSA-N	504.515	3.448	0	1	KGAF	
C[C@H](N[P@](=O)(Oc1ccccc1)O[C@H](C)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O)C(=O)OCC(C)(C)C	142353211	DNKIWQXFCNBQSM-INCXCRMFSA-N	591.602	3.182	0	1	KGAF	
CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@@]34[C@@H]2C[C@H]([C@@H]13)[C@@]1(OC(C)=O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(OC(C)=O)[C@H]2OC	169304901	JPENFIXEWVYNHG-HVKRALFTSA-N	668.784	3.363	0	1	KGAF	
CCNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32	169329910	MHWCOJUHAYXQRY-ICJOCJBCSA-N	781.995	3.383	0	1	KGAF	
COc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ccc(Cl)cn4)CC3)C2)c(Cl)c1	211068761	BABQKRHMVVUNBI-MJGOQNOKSA-N	563.463	3.044	0	1	KGAF	
Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)C2CC2)c1=O	221041012	YOIJYWWCOIUFQX-UHFFFAOYSA-N	517.561	3.424	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	238782482	BWYZQULZQRITFO-QMMDFYLESA-N	631.818	3.370	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@H]3[C@H](O)C[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](C)[C@H]1O	255225719	LEORFFVSVUWAEY-IEOTZHLBSA-N	534.690	3.110	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	299815860	JUMRSGDJJITQFW-AFUCDILTSA-N	738.956	3.408	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN	299880065	LRCVCOCEBBFGSM-OPXMRZJTSA-N	550.144	3.265	0	1	KGAF	
NC(=O)CCC(=O)N(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC1CC1	473245023	SIQTYGZTBDOPMI-UHFFFAOYSA-N	515.102	3.202	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)[C@@H](C)O)cc1	586933987	AJVPYQKZIVNQDR-JLCFBVMHSA-N	551.046	3.426	0	1	KGAF	
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c(N)ccnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	586998420	JISPDDIDQZUAFJ-QSMFRWBDSA-N	636.459	3.276	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(-c4ccc(F)cc4)nc4ccccn24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292438	GFTKMPYQTHOIRM-AZOYXCIESA-N	656.619	3.091	0	1	KGAF	
Cc1cc(C)c2[nH]c(C)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2c1	587302378	BZJNYJOBTZTZPN-JFMCZZEGSA-N	603.624	3.044	0	1	KGAF	
CC(=O)N(c1ccc(C)c(C)c1)c1nc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cs1	587317212	AHOCGANVBGYLFI-CUOCVEGISA-N	690.727	3.395	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@H]2[C@@H]1Oc1ccc(O)n1-c1cc(Cl)cc(Br)c1	587939843	FXUSFGLJTSAUMR-MXDFIXEMSA-N	599.722	3.182	0	1	KGAF	
Cc1nc(N)ncc1[C@]1(C)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962938417	WHASUWRJRDJZNG-XVOCTDNBSA-N	536.972	3.243	0	1	KGAF	
Cc1ccc([C@]2(C[C@@H](C(=O)O)N3CCN(C)CC3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1	963150687	RXTURYNLZSVZBG-NOMHHCBYSA-N	544.674	3.032	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCNC(=O)C3CCC3)[C@H](C)O2)[C@H](C)[C@@H](O[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	1857766082	DKEWPSDUADVMFU-AUXQXULOSA-N	888.194	3.231	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H](C)O[C@@H]1OC(C)(C)[C@]1(O)CC[C@]2(C)CC[C@H](O)C(COC(C)=O)=C2[C@@H]1O	2356331706	NPZDJOAJXYBOPS-LSEXQSSXSA-N	680.788	3.121	0	1	KGAF	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356347671	WOHSNSWFBZIMAT-PRTYYFRBSA-N	846.559	3.342	0	1	KGAF	
CC1=C2C3=CC[C@@H]4[C@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C	2356381073	ZMOGQUZDNDWVKU-ZEPLULNRSA-N	632.835	3.385	0	1	KGAF	
CC(=O)O[C@@H]1C=C2[C@H](O)C[C@H](OC(C)=O)[C@@](C)(C(=O)[C@H](OC(C)=O)C3=C(C)[C@H](OC(C)=O)C[C@@H]1C3(C)C)C2(C)C	2356485937	YWUVEGOMQGRBPM-UMGOSQGASA-N	562.656	3.382	0	1	KGAF	
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]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]2[C@@H]1C	2356560345	WMEIEXHVUODGAD-NLKPAJSVSA-N	750.967	3.377	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356688302	VABCJXJBSCOYDW-OJMYLLANSA-N	520.674	3.037	0	1	KGAF	
COc1ccc2c(c1OC)O[C@H]1c3c(Cn4cc5cc[nH]c5c4)cc(O[C@H]4O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3O[C@H](Cc3ccccc3)[C@H]21	2356768324	OJWIPAFLLAUWKG-BBHPQFBXSA-N	756.761	3.460	0	1	KGAF	
CNC(=O)[C@@H]1[C@H](O)[C@]2(OC)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@H]1c1ccccc1	2356851660	QIEXTITTWPRODO-LCJFVQIMSA-N	505.567	3.363	0	1	KGAF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1nnc(S)s1	14948774	GHEPWMPGSKBGIP-KXBFYZLASA-N	541.680	3.013	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	26159176	XOXCYRDAWRWCRE-NXCFDTQHSA-N	596.725	3.147	0	1	KGAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1	27106533	RJEBRRIKWARPIG-ZXRKZBAXSA-N	551.647	3.167	0	1	KGAF	
CCN(CC)C[C@@H]1CCCC(=O)OC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1	27203257	MBXIQNNQZWUDGS-WRPDIKACSA-N	702.890	3.404	0	1	KGAF	
CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC[C@@H](OC(N)=O)C4)nc3c2)n1	27552563	QMCIEVALOKERBU-DBWMJRBXSA-N	511.604	3.222	0	1	KGAF	
N=C(N)c1cccc(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)c1	27896772	GOBFKUOZUDEDMD-URORMMCBSA-N	622.751	3.325	0	1	KGAF	
NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CC(=O)Nc2ccc(Br)cn2)C(=O)N2CCCCC2)cc1	28365088	FDRKJXHUGXZBQD-QFIPXVFZSA-N	614.522	3.298	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O	49898806	RVBUBWGVXJZPJO-GIFUDOJISA-N	688.829	3.445	0	1	KGAF	in-vivo
COc1cccc(OC)c1CNc1ncc(C(=O)N2CCOCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1	82143456	JEBKLBSUSFSQJE-UHFFFAOYSA-N	524.574	3.271	0	1	KGAF	
CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)ccc1OC	82196527	GCAUFBQSGQKRIU-UPVQGACJSA-N	504.587	3.043	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1	82198746	QABCTGUAJDKWJO-IRLDBZIGSA-N	530.618	3.446	0	1	KGAF	
COc1cc(Cc2cnc(N)nc2Nc2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cc2c1OCCN2	84602132	JMZALXJGKXPOID-UHFFFAOYSA-N	533.520	3.088	0	1	KGAF	
CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)c4cnccn4)C3)c2c1Cl	95590338	SQZMLHCXCWRILQ-UHFFFAOYSA-N	518.994	3.072	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	95701106	KTVMNORRSVWUCL-XHNVNVPESA-N	516.660	3.389	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95822255	XMJORTYFQKAEEV-UZINWLIJSA-N	524.662	3.067	0	1	KGAF	
COc1cccc(NC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1	95893249	VRPVHEJOGHTQDQ-LLZJGCNPSA-N	537.613	3.470	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC	96178616	YTGBNPLWRGBBLZ-KTKYGZGESA-N	851.014	3.294	0	1	KGAF	
CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@@H]4[C@H]5CC6C[C@@H]4C[C@@](C(N)=O)(C6)C5)c4ccccc43)cc2)CC1	101676284	HWRSTJLFROXQGG-MXDUZMGGSA-N	592.766	3.116	0	1	KGAF	
CNc1cccc(Cl)c1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C	103238202	NCKXXTVKZTZRMQ-XUBYYPQFSA-N	516.034	3.375	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN	104363619	LRCVCOCEBBFGSM-BUUDZMLXSA-N	550.144	3.265	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104395323	BOXBMSXNDWJEID-AYRHNUGRSA-N	620.813	3.226	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	104520265	MBBGKYRUQLOMEP-HWBMXIPRSA-N	558.075	3.327	0	1	KGAF	
COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1	104764139	NAPLNGNPLSAFBD-LBBYOKEVSA-N	573.646	3.408	0	1	KGAF	
CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)N5CCOCC5)CCC[C@]4(C)[C@H]2C[C@H]1[C@H]1C(=O)N(CCO)C(=O)[C@H]13	141611706	YBWSFBMTGQZOMO-FQDMBKAGSA-N	512.691	3.264	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2	164213039	ARKAIGCRMITGRA-BHBYDHKZSA-N	653.777	3.036	0	1	KGAF	
C[C@@H]1O[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@@]6(O)[C@@H]5CC[C@@H]4C3)O[C@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@H](C)O1	169637784	WDJUZGPOPHTGOT-MEVPDXBOSA-N	764.950	3.247	0	1	KGAF	
O=C(N[C@H]1[C@@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)[C@H]2CC[C@@H]1C2)c1ccc(O)cc1	169684987	GQCWIZZVARXZGR-XUHIRVBXSA-N	547.516	3.192	0	1	KGAF	
COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1	195482145	QNISEZCVXPRNND-ALAKWKBNSA-N	564.727	3.211	0	1	KGAF	
COc1cc(C2=C(c3cn(CCOC(=O)[C@@H](N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC	203692480	ZKLYZABPCRFWBD-FQEVSTJZSA-N	535.597	3.151	0	1	KGAF	
CN(Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	206318418	UDZJLMTVAYRANE-VWLOTQADSA-N	558.567	3.285	0	1	KGAF	
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	255229074	LVKXCIPLRWSMDA-CSQPRREXSA-N	809.003	3.063	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Cl)cc(Br)c2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289868	GSNVCVDFQZSAOF-IWSDUILQSA-N	653.837	3.192	0	1	KGAF	
C[C@H](Oc1cccc(C(F)(F)F)c1)[C@]1(/C=C/N(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291306	YNHPUCKAUFGEIT-KJCAEBHNSA-N	703.663	3.196	0	1	KGAF	
COc1cc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCCC(C)C	587305334	BJNXTRZWNRFKCY-XJSBJYOESA-N	652.693	3.245	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CC4(CCCCC4)Oc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312584	AQJBPHWYMGVMQR-GVIVXNPMSA-N	632.662	3.277	0	1	KGAF	
CCCN[C@@H]1NCC[C@H](C(=O)OCC)[C@@]12c1cc(OC)c(OC)cc1CCN2C(=O)C(=O)c1c[nH]c2ccccc12	963804886	BJOAOZFSROSUCQ-GYBHTYNJSA-N	562.667	3.146	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CCN([C@@H]3CCOC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772628657	GCRINDDNJCAOTA-GOSISDBHSA-N	601.014	3.033	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)CNC(=O)c2ccc3sccc3c2)cc1OC	1772641965	KXNOUBUTOVRRGF-IBGZPJMESA-N	506.646	3.356	0	1	KGAF	
COc1ccc(CNC(=O)[C@H]2CCC[C@@H](NC(=O)NC3(c4ccccc4)CCOCC3)CN(C)C(=O)C2)cc1	2356303510	XDRCNAFRTMUVDA-UKILVPOCSA-N	536.673	3.334	0	1	KGAF	
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)[C@H](OC(C)=O)C[C@@]43O)C2)[C@@H]1OC(C)=O	2356552451	QORPSFATKFHVRW-ODMBOXBOSA-N	634.763	3.223	0	1	KGAF	
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	2356561349	ZHAOPDSWWPYEJT-GYUKIKGESA-N	639.705	3.425	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@H]2C[C@@H](O)CC3=CC[C@@H]4[C@H](CC[C@]5(C)[C@H]4C[C@H]4O[C@@]6(CC[C@@H](C)CO6)[C@H](C)[C@@H]45)[C@]32C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356621634	KYEPMUXDDWZMLX-NLUZNNJCSA-N	865.023	3.073	0	1	KGAF	
CNC(=N)N1CC[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@](O)(Cc5ccccc5)C[C@H]4O2)C(C(=O)O)=C3C1	2356849815	PYHWSIVMVJHBFD-JHGBWERUSA-N	664.888	3.304	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2	756165	BOOOTDTYJCQHJX-LOYHVIPDSA-N	554.691	3.450	0	1	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CCOCC2)cc1OC	769629	IQWVZTNXDPBPGG-JTHBVZDNSA-N	518.408	3.483	0	1	KGAF	
CC(C)Cn1c(=O)n(C)c(=O)c2c(SC[C@@H](O)CO)c(Cc3ccccc3C(F)(F)F)sc21	14977675	NCIJTHOGEVAOAY-AWEZNQCLSA-N	502.580	3.473	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(C[P@](=O)(O)[C@H](O)c2ccccc2)cc1)C(=O)NC1(C(=O)N[C@@H]2CCCC[C@@H]2C(N)=O)CCCCC1	26387222	SDCAWGVNUSRVNS-NFAPWKBDSA-N	640.718	3.175	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@H](CCCCNc3cc4ccccc4cn3)C2)C(=O)O)c(C)c1	27315036	VIXCZHQOFMNKKK-ZCYQVOJMSA-N	581.695	3.435	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@@H](C2CCCC2)CCN1C(=O)[C@H](NC(=O)[C@H](N[C@@H](O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1	28100818	MMIPUVGFRDRMQF-HJBQTKLJSA-N	709.933	3.077	0	1	KGAF	
COc1ccc(CN2CCN(CC(=O)N3CCC[C@@H]4[C@H]5C=C(C)C[C@]43c3ccc(=O)[nH]c3C5)CC2)cc1	28138026	IQEFKXBAAWWHSB-LOLKONATSA-N	502.659	3.158	0	1	KGAF	
COc1cc(C[C@H](COC(C)=O)[C@@H](COC(C)=O)Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2	34643965	HIELASMWAXKZPF-WOJBJXKFSA-N	502.516	3.305	0	1	KGAF	biogenic
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCCc2ccccc2CCNC1=O	36160701	ITWAGJLCOSNGAP-UPRLRBBYSA-N	536.717	3.014	0	1	KGAF	
CC[C@H](C(=O)OC)N1C(=O)N(C[C@@H](O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O	42805106	SAKIDQNHYJBWGP-WUFINQPMSA-N	600.716	3.338	0	1	KGAF	
CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(C)CCS(C)(=O)=O)cc(-c3ccccc3)n2)CC1	49616121	IAGNSWHCRLOSBJ-SANMLTNESA-N	659.806	3.054	0	1	KGAF	
Cc1ccccc1CNC(=O)[C@H]1N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)CSC1(C)C	49763105	ILKLISUSQYPNAS-MKZUKFBFSA-N	583.751	3.225	0	1	KGAF	
C[C@@H](NC(=O)c1cc(OCC[C@@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1	49777194	ODGAGVBZJZEVES-NGOKVRLYSA-N	543.661	3.414	0	1	KGAF	
CN1CCN(CCn2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)CC1	49780963	PJNNGEPEBZKRBF-UHFFFAOYSA-N	541.660	3.221	0	1	KGAF	
NCCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCN)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2	49803203	NGLBXYOOCUFUDM-KBPBESRZSA-N	630.578	3.016	0	1	KGAF	
COc1cc(/C=C/C(=O)O[C@@H]2C[C@H]3[C@@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)[C@@H](O)[C@@H](C2)N3C)cc(OC)c1OC	58603694	GYERRJFXENPCTB-ASTCTQQDSA-N	613.660	3.126	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	72136074	LPGYQMOCGVTLEG-GGJMMHKRSA-N	647.772	3.045	0	1	KGAF	
COc1cc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N[C@H]2CCCC[C@H]2C)cc(OC)c1OC	82143405	SQRYYKFLZSWSOV-UWVAXJGDSA-N	511.623	3.180	0	1	KGAF	
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)C(=O)N(CC)C(=O)N3C)CC1	84655112	RZKJMGGOHVLWLY-HHHXNRCGSA-N	540.690	3.396	0	1	KGAF	
Cn1cc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c(C(F)(F)F)cc1=O	95561837	FLTAIVXWWOKLBO-CYBMUJFWSA-N	522.351	3.345	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95703010	JTXQLQOSVDZCLU-YYULODDRSA-N	533.585	3.256	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2c(C)noc2C)O3)cc1	95826286	QXUGLWBTGLQESK-CUMRGQLISA-N	629.736	3.414	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)Cc1ccccc1	95862233	YGKVWZPJRGNWDI-YPCDYVTLSA-N	509.647	3.404	0	1	KGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccncc1	95886819	ZGNUIXNPODIABA-JZZBYWGLSA-N	523.417	3.236	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H]2C(=O)N2CCNCC2)cs1	104949122	AOLKIJVSPPMOJX-QHCPKHFHSA-N	548.669	3.236	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)CCc4ccc(F)cc4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	105115751	ARXCEWKMCCGIKH-UHFFFAOYSA-N	566.678	3.202	0	1	KGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)COc1ccccc1)CC3)NC[C@H]1CCCO1	105229513	ZNUOXZRKTRZCKU-JOCHJYFZSA-N	541.608	3.063	0	1	KGAF	
O=C(NOCC1CC1)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117719736	UFSAZIJIAZPQBR-RUZDIDTESA-N	509.566	3.302	0	1	KGAF	
O=C(CN1CCOCC1)Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1	195098372	QUAXYWWCJLRJOY-SEPYTNNBSA-N	510.081	3.144	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C	201560749	DJIKZDZNOREQEA-ULEJFTSGSA-N	750.982	3.102	0	1	KGAF	
CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CN=C(N)N)C1=O)c1ccccc1	206917018	MXQULUQGATWCNX-WGURPXDASA-N	535.092	3.249	0	1	KGAF	
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](CCOc2ccccc2)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	253633526	HZIOKXAJYAYHND-YSKSUJNNSA-N	850.056	3.443	0	1	KGAF	
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3C2(C)C)[C@]2(C(=O)O)CC[C@@H]([C@H](C)CC[C@@](C)(OC(C)=O)C(C)C)[C@@]2(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]1O	299810924	WMOIUTVCNAQFAG-DANXRTADSA-N	896.125	3.348	0	1	KGAF	
COC(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@@H]3O)[nH]c2n1	586913423	ZBPMSNBOXJYWOK-AWALARCKSA-N	595.693	3.142	0	1	KGAF	
C[C@@]1(c2cc(Cl)cc(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287080	VSCXQQNSCGNKTM-OQTUKKHTSA-N	605.423	3.118	0	1	KGAF	
C[C@@]1(c2cc(Cl)ccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287138	VJCDZFSDYXRFRS-OQTUKKHTSA-N	605.423	3.118	0	1	KGAF	
CC(C)C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1772603228	IZADBTJTXUVPGM-CAQVEUOASA-N	546.712	3.369	0	1	KGAF	
FC(F)(F)c1cc(NC2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1	1772657315	IUFRFIKJXLLGHM-UHFFFAOYSA-N	538.667	3.155	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N(CC)CC)N(C)C	1857650091	CUZDDDSLHNQJSW-VCIKYBMHSA-N	538.774	3.381	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OCc3ccccc3)CC[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](O)[C@@H]2OCc1ccccc1)[C@H]3O	2356404127	DFFNKAXBULMFDB-FFIAUSDHSA-N	540.653	3.151	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]2[C@@H](C)N(C)C)[C@@H]2CC[C@H]3[C@H](O)[C@@H](N4C[C@H](C(C)C)C4=O)C[C@H](OC(C)=O)[C@]3(C)[C@@H]12	2356407840	MGQIWOYWPIXNAR-ZDBGEOMJSA-N	590.802	3.103	0	1	KGAF	
C[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35[C@@H](O)C[C@]12C	2356594256	NGQQUQKNKAAOJS-KXPOLMNISA-N	506.724	3.455	0	1	KGAF	
COC(=O)[C@@H]1[C@H](O)[C@]2(O)c3c(cc(OC)cc3OC)C[C@]2(c2ccc(OC)c(O)c2)[C@H]1c1ccccc1	2356626943	QHRNWRUYAXKFRR-DUAVYATLSA-N	506.551	3.047	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](Oc3c(OC)cc4c(c3OC)[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H](CO)[C@H](CO)C4)[C@@H](O)[C@H](O)[C@H]2OC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O	2356680578	MKRYDBNUNQEYOE-RBOCEASGSA-N	934.941	3.467	0	1	KGAF	
CCCCC[C@@H]1CCC[C@@]1(O)[C@H]1O[C@@H](Oc2cc(C(=O)O)cc3cc(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O	2356767678	FQGLFEBVICMQDN-JDTICBQASA-N	546.613	3.053	0	1	KGAF	
CC=C1C(=O)N[C@H](C)[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C=CC(C)=C[C@H](C)[C@H](Cc2ccccc2)OC)[C@@H](C)C(=O)C[C@@H](C(=O)O)CCC(=O)N1C	2356818181	DRHFNZYRUBHJCI-JNPJDZAPSA-N	794.007	3.208	0	1	KGAF	
CN(CCOC(=O)c1occ2ccccc12)[C@@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1	96020596	PDBZKJLSONFTND-OAQYLSRUSA-N	544.033	3.029	0	3	KGAF	
CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1	15942175	NYKHOKYMCTYWAW-PKTIBDIASA-N	522.690	3.183	0	1	KGAF	
CCCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1	26182866	RIYUIUNKMCLGDL-PADAENLBSA-N	521.507	3.214	0	1	KGAF	
COc1cc([C@@H]2c3cc(OC(C)=O)c(OC(C)=O)cc3[C@@H](OC(C)=O)[C@H]3COC(=O)[C@H]23)cc(OC)c1OC	26674362	LVYFLMOFNWSRDT-LVEBQJTPSA-N	528.510	3.102	0	1	KGAF	
CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc2ccccc2c1	27100444	FCKQIMLEBWSREL-CCDWMCETSA-N	575.728	3.091	0	1	KGAF	
CCC[C@H](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)NC[C@@H](C)CC	28385712	HEYZRIKYGFPDQJ-OIKQGTQPSA-N	709.933	3.330	0	1	KGAF	
O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3nc(CO)cn23)CC1	29056612	QHZPAZKNNHHWFB-UHFFFAOYSA-N	513.019	3.146	0	1	KGAF	
O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H]1CN1CCCC1	42803776	LSUOAEBJTSMGRB-LJQANCHMSA-N	587.020	3.264	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNCc1ccccc1)C(=O)O	58540849	JSIHJYXAUYNRRM-CHQNGUEUSA-N	586.733	3.362	0	1	KGAF	
CCCCCCC(=O)Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1	72175248	YEEIYLROFRMADL-SANMLTNESA-N	525.560	3.401	0	1	KGAF	
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC(F)(F)C[C@H]4CO)cc3)nn3cccc23)n[nH]1	72178882	FZVCMCRNWSWUCG-INIZCTEOSA-N	514.562	3.296	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	72179788	RTVPOIHPHILOIU-PBCVQOGKSA-N	660.361	3.118	0	1	KGAF	
CCOC(=O)N1CCN(CCCCCN2C(=O)N(CC(=O)OC)C(=O)C2(c2ccccc2)c2ccccc2)CC1	73167121	RWQWDCYZZCAVKI-UHFFFAOYSA-N	550.656	3.312	0	1	KGAF	
COCC(=O)NCCCNc1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c(OC)cc2n1	82119860	WPWKNLOFAZDTNY-UHFFFAOYSA-N	522.650	3.288	0	1	KGAF	
CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1Cl)CC3	82196398	LRZQQZMBHIKNGZ-KRWDZBQOSA-N	526.037	3.385	0	1	KGAF	
O=C(O)[C@H]1[C@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N1C(=O)/C=C/c1ccc(O)cc1	85505358	GSLQNWOXGXNEOU-BOJVRCBZSA-N	675.731	3.166	0	1	KGAF	biogenic,in-vitro
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95598847	UNUBRXYGYPBDEV-XNSHOJTPSA-N	689.839	3.336	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C	95689484	XWLPDPDFVWQKHJ-ZYLNGJIFSA-N	525.650	3.225	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1	95734076	SWUCWXMCDNCWDY-OUDXUNEISA-N	557.713	3.083	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95753048	ZCYJFEXSTRECPH-PHBCIFJZSA-N	656.806	3.184	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95820795	SGMICWNHOXKECI-HHJKRLRDSA-N	615.671	3.446	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95821867	PPWODYDMFVHKPN-JVAKCPTJSA-N	600.738	3.382	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95833949	NIUDDBFIHGCLHP-XFAGBWLFSA-N	576.716	3.351	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95855695	BXGPGKFCBHJKLK-NOMHHCBYSA-N	538.670	3.235	0	1	KGAF	
CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(S(=O)(=O)N(C)C)c5)cc34)cn2)CC1	96274068	IPVSKSGPMHYCIY-UHFFFAOYSA-N	508.604	3.374	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1	96923737	OMXJEJZIGLOSHY-VCOUNFBDSA-N	522.627	3.441	0	1	KGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	101285941	JORHBQYMPMJLJA-PMACEKPBSA-N	520.594	3.016	0	1	KGAF	
COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cnccn2)n1	113898072	VXTVFOVFFRVRJC-SFTDATJTSA-N	582.664	3.182	0	1	KGAF	
C[C@@H](c1cc(C(=O)N2CC[C@@H](O)C2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1	116740652	HZZBKALMRDSISL-HRAATJIYSA-N	513.541	3.312	0	1	KGAF	
CS(=O)(=O)[C@H](C(=O)NCCS(=O)(=O)c1ccc(F)cc1)c1nc2ccc(-c3ccnc(F)c3)cc2s1	143992198	AEXFWFBKICNLAG-OAQYLSRUSA-N	551.618	3.312	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[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@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150533740	ZYNCQGUPXUKGPO-MOGKMFINSA-N	887.048	3.061	0	1	KGAF	
COC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O	150542182	RWOMZWCQSNXKDH-YQZCAUBCSA-N	923.081	3.073	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2	164231691	FKHSPQQQQSCTHN-VMPREFPWSA-N	667.804	3.427	0	1	KGAF	
CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN([C@@H](C(=O)OCCO)c2ccc(Cl)cc2)CN1C	169317090	GHQOQBXQJYBIIP-OAQYLSRUSA-N	524.405	3.138	0	1	KGAF	
O=C(O)CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2CC2CCOCC2)c1O	169711066	UNXGAIBCESOUGZ-UHFFFAOYSA-N	528.565	3.462	0	1	KGAF	
CS(=O)(=O)[C@H](c1nnc(C[C@@H]2SC(=O)NC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1	222024408	FOURCEVMOOIJLT-DOTOQJQBSA-N	500.583	3.374	0	1	KGAF	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	253674494	UTTLXGDLSXWDJI-UEEOHTTPSA-N	729.949	3.282	0	1	KGAF	
CC(=O)OC[C@]1(C)[C@H]2C[C@@H](OC(=O)c3ccccc3)[C@@]34CO[C@](C)(C(=O)[C@@]5(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]5[C@H]3OC(C)=O)[C@@H]4[C@H]21	254130838	HBLTZTMUODEVKI-FKTGXNKUSA-N	654.709	3.227	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	299873616	ABWNARXHYAMVCP-KEKPKEOLSA-N	625.792	3.115	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(=O)c1ccccc1	473135552	JLOITWJNBYVRLW-YFNVFCEMSA-N	710.729	3.114	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(F)cnc(Cl)c4[nH]3)cccc12	586934388	AELCLSSLBAHKAS-INIZCTEOSA-N	533.033	3.252	0	1	KGAF	
CCOC(=O)c1nocc1[C@]1(c2ccc3ccccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587304405	QBUGVFVRHKAMFT-QWQIFYKUSA-N	711.676	3.158	0	1	KGAF	
CC(C)(C)c1ccc2c(c1)[C@]1(CCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312370	NUPFRWSHZXWDCQ-RCWYTIQYSA-N	618.679	3.425	0	1	KGAF	
CC(C)c1ccc(C2(O)CCC3(CC2)Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1	587319318	NHVFGMWVBSIOLP-PBAJZXDASA-N	648.705	3.220	0	1	KGAF	
CCc1ccc(-c2csc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)n2)cc1	587320586	QBLZMUPBTPYQLZ-QSPQLFMXSA-N	633.675	3.323	0	1	KGAF	
O=C(NCCCN1CCOCC1)c1cc([C@@]2(c3ccc(F)cc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c[nH]1	962968498	OOFQZLROJCONHJ-QDPGVEIFSA-N	577.003	3.428	0	1	KGAF	
CCOC(=O)[C@H]1CNC(=O)[C@@]12c1ccoc1C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21	963195339	LFNNXGWKUHWHNI-RLPNJSHFSA-N	530.533	3.044	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOC[C@H]2CC(=O)O)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br	1772574030	XQWMHNVWNSLLBN-JLTOFOAXSA-N	567.437	3.129	0	1	KGAF	
COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)nc2c1	1857628179	GTWVHISOZCHIMV-LYQCLSBXSA-N	752.891	3.336	0	1	KGAF	
Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCS(N)(=O)=O)C4)C3)cnc12	1911579135	JNVDHPRSSPTENB-IAGOWNOFSA-N	552.532	3.488	0	1	KGAF	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CS[C@H]3c3ccc(Cl)cc3)s2)cc1	1911580092	GCGHNEMZWJZODI-KRWDZBQOSA-N	542.089	3.348	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](Oc2cccc(-c3nc4ccc(C(=N)NC(C)C)cc4[nH]3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	2178320153	LHHNCGSWWQBDML-ITKRTVBJSA-N	624.647	3.015	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@@H](O)[C@H]2CCO)cc(OC)c1O	2356293931	MPIISFKVWZHPPD-JDPDRMBVSA-N	698.858	3.033	0	1	KGAF	
CCCCCC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@@H]1OC(=O)[C@H](C)CC	2356428413	KUQHIFVAWNVHTI-RHDNAEHESA-N	534.606	3.092	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](Oc2ccc3c4c([nH]c3c2)[C@]2(C)[C@H](CC[C@@H]3C(C)(C)C(=O)CC[C@]32C)C4)O[C@@H]1CO	2356669519	FUXXSLGUPZHAHG-IIPABTFNSA-N	527.658	3.236	0	1	KGAF	
COC(=O)C[C@]1(C(=O)O[C@@H]2C(OC)=C[C@@]34CCCN3CCc3cc5c(cc3[C@@H]24)OCO5)CCC(C)(C)O1	2356740372	CKBBXOLKVXFLSX-COHKGRJRSA-N	513.587	3.236	0	1	KGAF	
COc1cc([C@@H](CCCO)CC(=O)C[C@@H](CCc2ccc(O)c(OCCO)c2)OC(C)=O)ccc1O	2356740440	IPVHJSIDJUSMQF-NZQKXSOJSA-N	504.576	3.247	0	1	KGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	4417102	IWZLTGAVGFJPHM-MRLUPLGUSA-N	525.646	3.012	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc(OC(C)=O)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	5810251	HACZACBRPGFKJN-ULBKPHCJSA-N	561.543	3.469	0	1	KGAF	
C[C@H](NC(=O)[C@@H](C)NC(=O)CCC(=O)O)C(=O)N[C@@H](c1ccc(C(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1	26380380	CUJCWFJRCUDQEN-QMQXECRNSA-N	623.603	3.311	0	1	KGAF	
NC(=O)CC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	26577118	KVVSAASHRNEHPB-XMDNMXMLSA-N	549.649	3.262	0	1	KGAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ncccc2c1	27106262	NMHRYPDIQPXOOQ-ZXRKZBAXSA-N	551.647	3.167	0	1	KGAF	
CCS(=O)(=O)N[C@@H](C)c1ccc(S(=O)(=O)c2ccc(OC)cc2S(=O)(=O)c2ccc(OC)cc2)cc1	28332548	XLMRWNKVWJYCHU-KRWDZBQOSA-N	553.680	3.370	0	1	KGAF	
CC(C)C[C@H]1C(=O)N2c3ccccc3[C@@](O)(C[C@@H]3NC(=O)c4ccccc4N4C(=O)c5ccccc5N[C@@H]34)[C@H]2N1C(=O)CCC(=O)O	29564453	ZLIUYZURIDWFSI-BGPLROQISA-N	637.693	3.269	0	1	KGAF	
COc1ccc2nc(SC[C@H]3O[C@@H](n4cnc5c(NC6CCCC6)ncnc54)[C@H](O)[C@@H]3O)sc2c1	49015159	MELCKADWXXEMCY-CIVUBGFFSA-N	514.633	3.211	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@@H](CO)N(C(=O)Nc2ccc(C(F)(F)F)cc2)C3=N1	66129187	RGVUSFDMJYFPQR-ZUTJGWLVSA-N	558.513	3.073	0	1	KGAF	
CCCCN1C(=O)[C@@H]([C@H](O)C2CCOCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2	72110345	UZKHTLUPGUUXGA-VSGBNLITSA-N	579.694	3.426	0	1	KGAF	
O=C(NCCC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCc1ccccc1	82213107	PKUUNAZCWQSBTQ-QYOOZWMWSA-N	529.678	3.289	0	1	KGAF	
C[C@H](CCC(O)(P(=O)(O)O)P(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	84602305	YUBJSNKQSBOXKG-KHLWDBHXSA-N	538.555	3.395	0	1	KGAF	
CC(C)C[C@H](O)[C@@]1(O)[C@@H](O)[C@H](COC(=O)CC(=O)O)O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H]1OCCc1ccccc1	85504373	QQEOPSGSPDSSIV-LUSDSJAFSA-N	692.714	3.414	0	1	KGAF	biogenic,in-vitro
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95536546	WFOVKVGGLBZBPE-PJRHAEEISA-N	762.953	3.097	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95600536	NMFHWISFZINRTB-NXMSCROESA-N	567.108	3.411	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95819126	LFTYQKNHTUVECK-PONJGIIJSA-N	604.648	3.042	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@@H](C)O2	95846824	HWNPXKMEKYPYHZ-ANAFOTAVSA-N	636.816	3.066	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCOc1ccccc1)C(=O)c1ccccc1	104487157	IEMYFJIFUOISLK-SVBPBHIXSA-N	515.610	3.140	0	1	KGAF	
O=C(N[C@@H](COCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2ccc3ccccc3c2)n1	104968280	JYUIMPUPARIOJD-LJAQVGFWSA-N	572.662	3.275	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC[C@H]5CC[C@@H](C4)N5)cn3)nc2n1C1CCCC1	118588198	JMYHPWJJCGPKPL-UXHICEINSA-N	502.623	3.353	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150552353	ZEIRAGBDQDJMBJ-SDPCUTDESA-N	874.097	3.478	0	1	KGAF	
CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)OCc3ccccc3)[C@@H]3[C@H](C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]1OC[C@]13OC(C)=O	169352028	OFWACGBQPJTWDP-IEKDLDHDSA-N	823.889	3.368	0	1	KGAF	
O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](c3ccccc3)N3CCNCC3)s2)s1)[C@H](c1ccccc1)N1CCNCC1	169697789	ZJVZJCAPXRNFML-HNRBIFIRSA-N	692.941	3.078	0	1	KGAF	
CSCC[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC1=O	200481964	JJPVZVOERCOVBN-YZPZITCLSA-N	902.128	3.312	0	1	KGAF	
NS(=O)(=O)NCc1nnc([C@@H](NC(=O)Nc2ccc(F)cc2)c2nc3ccc(-c4ccc(F)nc4)cc3s2)o1	206761466	TUHLTTPOEXVXFA-HXUWFJFHSA-N	572.579	3.224	0	1	KGAF	
COc1c(Br)cc(/C=C\C(=O)NCCCNCCCCNCCCN)cc1Br	210730982	KVQQKKIHZWAGNU-SREVYHEPSA-N	520.310	3.048	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O	238778775	NFJKQANKUCVGAW-JOJNHGRRSA-N	534.701	3.379	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	253862446	DLQLBAMVRBKNAM-VWROCRTCSA-N	827.921	3.483	0	1	KGAF	
C[C@H](Nc1cccc(C(F)(F)F)c1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12	299829255	RCWXHOGPTHKHTG-KRWDZBQOSA-N	532.567	3.014	0	1	KGAF	
CC(=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)C(C)(C)[C@@H]1CC3	299844763	YXJLYIQLPDKZAE-MBXMPECMSA-N	614.754	3.429	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC	299880076	LRFOPAZPRIGFLS-QHHQPCDGSA-N	579.694	3.082	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cncnc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586912777	PFGDTGNBYMOXMC-KRTPFMHCSA-N	570.731	3.258	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(Cl)c(Cl)cnc4[nH]3)cccc12	586934213	CTFVPSYAMQTPRW-CQSZACIVSA-N	507.403	3.379	0	1	KGAF	
COc1cccc(-c2nn(C(C)(C)C)cc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587298558	MJGASEPAMRDBOU-QBZAKTHRSA-N	674.703	3.264	0	1	KGAF	
Cc1ccc([C@@]2(CC3C(=O)CC(C)(C)CC3=O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587312412	OPKZXIQPPSOVTN-XMOFFGHVSA-N	688.726	3.064	0	1	KGAF	
CCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)[C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12	587313633	GUOIBTLOJGCJFT-WQFCQYKVSA-N	704.725	3.489	0	1	KGAF	
CC(=O)N(c1ccc(C)cc1)c1nc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cs1	587317336	AYAGBJSHFKVKMD-NSBDNBHFSA-N	676.700	3.087	0	1	KGAF	
C[C@]1(c2cnc(Nc3ccc(Cl)cn3)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587322498	VTGYTGVVEKBQNC-CDGOCHTMSA-N	670.096	3.060	0	1	KGAF	
COC(=O)[C@@H]1CC2=Cc3nc4nc(O)nc(O)c4cc3C[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@]24CCC(=O)O4)[C@H]13	587563035	PBRLAZWBCHKVQB-FBPUMTSJSA-N	533.581	3.224	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)C(Cl)(Cl)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCCC1	1772646155	PALUQBCLIJDCQB-KMTCHCHPSA-N	606.396	3.439	0	1	KGAF	
CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1	1857655886	VPWXOHMDHYRSJY-GTHHSAJKSA-N	744.850	3.270	0	1	KGAF	
CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(S(=O)(=O)N4CCCC4)cn23)CC1	1857773434	XILILORCINPJLW-UHFFFAOYSA-N	502.040	3.103	0	1	KGAF	
COc1cc(O[C@H]2O[C@H]([C@H](O)CCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(=O)C3CCCC3)c(C)cc2c1	2356354801	QHFYYXMAEDXIRS-JFNNYMOFSA-N	566.647	3.415	0	1	KGAF	
CC1=C2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C	2356687300	LFRQUKSEORCVKD-OYZNHTDCSA-N	646.818	3.477	0	1	KGAF	
COC(C)(C)[C@H](CC[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)C(=C3CC[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	2356729172	LDFQAHKOQAMTNF-HBZLDZSDSA-N	767.998	3.445	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=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	2356797888	OOROSWAVDCMMPU-HLXXIASESA-N	696.750	3.280	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O	2356800149	PSONGBSQTWWKPY-RCWXPUQQSA-N	915.190	3.074	0	1	KGAF	
CN(C)Cc1nccn1-c1ccc(C(=O)N[C@H](CC(=O)Nc2ccc(Br)cn2)C(=O)N2CCCCC2)cc1	28373617	MWAIBIFDJOMYFN-JOCHJYFZSA-N	582.503	3.231	0	1	KGAF	
C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)nc(N2CCOC[C@H]2C)n1	49780588	JODYFYSTHIYITN-DHIUTWEWSA-N	587.729	3.385	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82198316	SMDRKWMUODJDQR-WZQJSGHCSA-N	526.630	3.362	0	1	KGAF	
C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C)CC(C)(C)C	82236907	AHWHAFDYTKSGKL-JBYIUTFZSA-N	507.075	3.402	0	1	KGAF	
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)/C=C/c4cccs4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	95611441	HCOTUFPPAJHFKW-VUTCOXNZSA-N	823.958	3.299	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	95701108	KTVMNORRSVWUCL-WYEJZRMESA-N	516.660	3.389	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O	95835464	ICGJMNFIRUJJTH-WYEJZRMESA-N	625.766	3.158	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95836125	DFBAPZSNBAKQTL-NOMHHCBYSA-N	619.737	3.476	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21	95892657	OJLJDVMGKDSXAU-QQSVUBKYSA-N	548.665	3.454	0	1	KGAF	
CO[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO	95898984	NYUANTAUILYKHE-XGHQBKJUSA-N	503.562	3.456	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95902199	MRHMXTIRULDPKA-ZHRNDHIYSA-N	509.509	3.313	0	1	KGAF	
COCCCNc1nccc(-c2[nH]c([C@H]3OC[C@](C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1	100878033	MLQOKWSMWZUBCM-FEGDYQJNSA-N	540.596	3.032	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN	104363610	LRCVCOCEBBFGSM-AMDXRBSFSA-N	550.144	3.265	0	1	KGAF	
Cn1cc([S@@](C)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12	150520464	ZPFIHEYGLZTEPN-BHVANESWSA-N	525.034	3.233	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NC2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	169371158	AMZUOOFZJVSMIS-USVCWZILSA-N	803.088	3.117	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)O	169721379	HFNYGDLEULFDOF-WEJMXZABSA-N	832.008	3.405	0	1	KGAF	
C[C@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)C[C@@H](C)N1C[C@@H](C)O	221337246	STJKLSZICWMZSS-HSALFYBXSA-N	518.666	3.253	0	1	KGAF	
CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(C(=O)OC)o1	224695061	MPMJUTDZPQNUDP-XTQSDGFTSA-N	547.103	3.497	0	1	KGAF	
CCCC[C@H](O)C[C@H](CCCCCCCCCCC(=O)c1c(O)cc(O)cc1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	238770451	AUIAPTZZCKLELT-VJVCXOHDSA-N	586.719	3.013	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H]2OC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)c2ccccc2)[C@]3(COC(=O)C(C)C)[C@H]1OC(C)=O	238784735	TYLUOCMJAUPHRG-XVPVCTDXSA-N	704.766	3.093	0	1	KGAF	
C[C@]12C[C@H]3O[C@@]45OCO[C@@H]4CCO[C@H]5O[C@@H]3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	255222923	KMLVLRFENCOQRL-OATDDSOWSA-N	514.615	3.373	0	1	KGAF	
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5C[C@](C)(C(=O)OC)CC(=O)[C@]5(C)CC[C@]34C)[C@@]2(C)CO)[C@H](O)[C@@H](O)[C@@H]1O	255222988	KNORILYRRNCUIK-IYDJGPGQSA-N	690.871	3.478	0	1	KGAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]12C	299848399	ORJUFFWHQSMCPV-ATSKMWISSA-N	792.028	3.006	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128689	QFCXRLVMPWCBBQ-AMEOFWRWSA-N	960.718	3.166	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1	587220798	DPGCJBOLTIYDJF-BSRJHKFKSA-N	629.556	3.397	0	1	KGAF	
CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC(C)C	587310395	XPYFSCQCPNTVBT-HJSWHDQHSA-N	638.666	3.071	0	1	KGAF	
CCCCCC[C@]1(CC)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311975	YLNDQSMUKGCMIC-CTQXOZRDSA-N	558.624	3.015	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(-c4ccccc4)nc4sccn24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587321777	KQBUDTJBHWUOME-DBKRVBEJSA-N	644.658	3.013	0	1	KGAF	
N[C@@H]1CCCC[C@@H]1Nc1cccc2sc(-c3c(O)nc(N4CCOCC4)nc3N[C@@H]3CCCNC3)nc12	1772575765	XHSZTVAJXWGIFF-KURKYZTESA-N	524.695	3.141	0	1	KGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)[C@@H]6CCCN6)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2	1857540257	INOYPNJXZOFAJN-KHAXWFRDSA-N	672.904	3.414	0	1	KGAF	
Cc1cn(CCC(=O)N[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)cn1	1857608721	WQIMFWBSMIFVJQ-CQSZACIVSA-N	501.946	3.117	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCN1C)C(=O)N[C@H](C(=O)[C@H](O)c1nc(C(=O)N[C@H](Cc2ccccc2)C[C@@H](C)C(=O)O)cs1)C(C)C	2356714804	KCPIHEYQIBMMLE-OFTFXZQXSA-N	685.888	3.354	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@H]([C@]34CCCC[C@H]3CCc3ccccc34)C=C[C@]21C(=O)O	2356775619	OWDVTBNZFXEMKE-RLLXTFDMSA-N	821.880	3.138	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)N2	777505	NIXKVWLXFXGEHH-SMSORMJASA-N	586.689	3.136	0	1	KGAF	
COC(=O)CCCN1Cc2c(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	13367818	OGPJWDUXARBBHQ-DHZUNVPCSA-N	501.620	3.179	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCCS(=O)(=O)C1	14943041	WKVRBPOPJCYCGY-YECVLQETSA-N	577.788	3.057	0	1	KGAF	
CNC(=O)CCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C	14967704	YTAHXBZTLOJJPG-CQJMVLFOSA-N	551.769	3.308	0	1	KGAF	
COC(=O)[C@H](C(=O)N1CCN(C(=O)NCCC(c2ccccc2)c2ccccc2)CC1)c1ccc(NC(=N)N)cc1	26390030	KPMHCXVNLMHBSS-MHZLTWQESA-N	556.667	3.325	0	1	KGAF	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1ccccc1S)C(C)C)C(=O)O	26829541	QAWZUSUYERPCES-FUDKSRODSA-N	517.717	3.140	0	1	KGAF	
C[C@H]1c2ccccc2CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	27558976	FHYMFNMJTKMYQF-YWNCIPKLSA-N	648.760	3.316	0	1	KGAF	
CCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2	29046857	MGLOOGSYTUSBBB-UHFFFAOYSA-N	551.672	3.046	0	1	KGAF	
COCOCCS(=O)(=O)[C@H]1[C@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@H]1c1ccccc1	29213193	RTSVASATXQMPJW-HXZLNTDVSA-N	693.929	3.211	0	1	KGAF	
O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088759	UKSZLKJLWYGBCP-FGZHOGPDSA-N	545.042	3.369	0	1	KGAF	
CC[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	36190873	WMHWGMQPNICOEQ-DJOAIXOZSA-N	599.773	3.160	0	1	KGAF	
CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@H](O)c1c(F)c(F)c(F)c(F)c1F	36269565	WYYJIPJWAOEKRW-BBWFWOEESA-N	587.542	3.337	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O	40440435	VLLLITYCMXJBJW-LKDMFTTGSA-N	521.507	3.070	0	1	KGAF	
CC(=O)N1CCN(C(=O)c2cccc(CSc3ccnc(NC(=O)c4ccc(N(C)C)cc4)n3)c2)CC1	40556676	NDNLATIKQBVEQQ-UHFFFAOYSA-N	518.643	3.392	0	1	KGAF	
CC[C@@]1(OC(=O)[C@H](C)NC(=O)C2=CC(C)(C)N(O)C2(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	42835475	NXKUODCEZJQVJV-IQVDJAOASA-N	586.645	3.324	0	1	KGAF	
CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)NC2CCCCC2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	42921408	ILMALXNYOFJYAN-AREMUKBSSA-N	622.719	3.479	0	1	KGAF	
CC(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1	72147835	WVHVBOXIONTZLI-CPCREDONSA-N	666.827	3.356	0	1	KGAF	
COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccccn1	95597101	PHCYPZQRXUMMPD-KWINWIPXSA-N	703.145	3.308	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95605670	LONDANACKWROGN-CTWZREHQSA-N	615.774	3.266	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1	95611154	MULWYLFLHDMZRF-BXIMSGSASA-N	761.965	3.208	0	1	KGAF	
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@@]4(O)Cc5ccccc5[C@@H]4NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95613385	QJGGNBNMRATHOK-USDTWEINSA-N	819.901	3.186	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O	95854030	YGKVWZPJRGNWDI-SWYRRKHMSA-N	509.647	3.404	0	1	KGAF	
COc1cc(Cc2cc(C)nn(CC(=O)Nc3ccc(I)cc3)c2=O)cc(OC)c1	96271784	COJKOCXBOKKCES-UHFFFAOYSA-N	519.339	3.403	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(N)=O)[C@@H](C)CC	96300149	ROJGLFCMPAKXDT-HJEQBHELSA-N	735.883	3.213	0	1	KGAF	
Cc1ccc([C@]2(O)CC[C@H](N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1	101506809	HXIUUHJTOUYZOH-WATLYSKOSA-N	504.553	3.160	0	1	KGAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)CC[C@]34C)[C@@H]1CC[C@@H](n1cnc3c(N(CCO)CCO)nc(Cl)nc31)O2	103260340	BRAYPVFMFWTUKN-JOBXNTDGSA-N	547.100	3.060	0	1	KGAF	
CC(C)[C@H]1CN(CCN2CC[C@@H](F)C2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1	116186403	JVDHMSDDQNCCGD-IFMALSPDSA-N	503.586	3.492	0	1	KGAF	
COc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)ccc1F	118802677	GVQJMBULVQMONV-UHFFFAOYSA-N	514.565	3.198	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O	150538624	AHWBBFQVXUUXQV-KBWIMFBDSA-N	905.158	3.145	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N1[C@H](C(=O)N(C)Cc2ccccc2)C[C@@H]2CCCC[C@@H]21)[C@@H](C)O	169332683	UKLJHVZDGRSRNQ-YKNAKNOJSA-N	643.785	3.033	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169713215	YCORHQFIUPALIG-SBSWGBSESA-N	776.980	3.439	0	1	KGAF	
C[C@H]1CN(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)C[C@@H](C)O1	205466979	HVPRCZSWUAJJEW-ZUVQJFRASA-N	523.697	3.207	0	1	KGAF	
CC(C)N1CCN(C(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1	221336948	LTNIHYAIRMIXOL-UHFFFAOYSA-N	502.623	3.139	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O	238787291	RCDBVOZZWYQAJW-UQVPJCLWSA-N	862.085	3.226	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c(Cl)ncnc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906466	DKIDDUNSWODHAD-MMFOFPEUSA-N	573.090	3.404	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7[nH]c(=N)[nH]c(Cl)c-7n6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586911906	MYUBJSZXWKBOGQ-NBVDTOPBSA-N	620.191	3.275	0	1	KGAF	
CCCCNS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)[nH]c2c1	586945204	CYULXWSMROVCTF-KRWDZBQOSA-N	506.650	3.074	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc(O)nc5ccc(S(=O)(=O)N6CCOCC6)cc45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586958748	IJHJOJCGKOPWQJ-UHFFFAOYSA-N	675.749	3.103	0	1	KGAF	
CC1=C(C)C[C@@H](C(=O)O)[C@@H]([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1	587315753	IFNZWSHFONDQMQ-OJNIKYNTSA-N	674.699	3.239	0	1	KGAF	
CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@H](C)Cc2cc(Br)c(F)cc21	587842450	DZOOTNCLBIKWIF-DMZKTXOQSA-N	525.396	3.116	0	1	KGAF	
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](CC(=O)C(=O)OC)(c1ccncc1)N2C(=O)OC(C)(C)C	962700309	AOPATAOMERFZFF-SXOMAYOGSA-N	512.534	3.248	0	1	KGAF	
O=C(NCCCNCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12)C(=O)c1c[nH]c2cc(Br)ccc12	1857534918	HSJSOFJZHIYYMC-UHFFFAOYSA-N	617.298	3.452	0	1	KGAF	
CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(=O)CC	1857602732	ODPNKPYOFDDULA-CRESJYSRSA-N	762.002	3.297	0	1	KGAF	
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)c4cccc(C=O)c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	1857648487	FZNNUEPIVXXPSX-BGKJQISDSA-N	835.900	3.072	0	1	KGAF	
CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)c4ccnnc4)CC3)n2c1)S(C)(=O)=O	1857650209	LLNYDHFPFUVZQK-UHFFFAOYSA-N	574.494	3.452	0	1	KGAF	
C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)N1CCN(c2cccc(C)n2)CC1	1857755985	FCGGELSULIGPLR-QHCPKHFHSA-N	556.505	3.001	0	1	KGAF	
Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](NC(=O)[C@@H]4CCCO4)C3)ncnn12	1857764656	MGGRWQASBLKVFY-ICSRJNTNSA-N	540.550	3.393	0	1	KGAF	
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	2356286115	RIMPQGVEKYGCST-LEHYRCPKSA-N	502.696	3.295	0	1	KGAF	
CCC=CCC=CC[C@H](O)[C@@H](C=C[C@H](CC=CCCCC(=O)O)OC[C@H]1O[C@H](OC[C@H](O)CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H](CC=CCCC)[C@H](O)C=C[C@H](O)CCCCC(=O)O	2356306043	ASTRKWZGTXVIKJ-KOKSDHOTSA-N	871.071	3.393	0	1	KGAF	
COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](COC(C)=O)[C@@H]2COC(C)=O)cc(OC)c1O	2356554566	ZFEKJLMOQMMNLF-SPEDKVCISA-N	504.532	3.179	0	1	KGAF	
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	2356585124	DQQXKEAREAONMN-NEEKEDPPSA-N	710.854	3.173	0	1	KGAF	
CC(=O)O[C@H]1C[C@H](C)O[C@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@@]56O)[C@@]4(C)C[C@@H]3O[C@@]12O	2356652432	CLKOLSXTLOJPSL-IVYALYJCSA-N	560.684	3.393	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NC[C@@H](O)c1cc(Br)c(OC[C@H]3COC(=O)N3)c(Br)c1)=NO2	2356794429	LFFNXWKCXJPCDU-UVJWFHTFSA-N	775.039	3.270	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C@@H](NCC)C=C1	2356867933	WXMMWOBRZFGUIJ-PRVBGKCFSA-N	510.587	3.322	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCc2cn(nn2)CCCC1=O	95699162	XVJRXGRWNAMAGP-RNHFSVANSA-N	508.623	3.120	0	3	KGAF	
CN1CCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1	13538519	JHWNRWTWKSNTOD-UHFFFAOYSA-N	511.626	3.057	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1O)NC(=O)OC(C)(C)C	14943107	WAQDMMDIFOJGCP-IHBRBHLJSA-N	559.704	3.275	0	1	KGAF	
Cn1ncc(N2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O	14962228	OSQNFWWDIQJEHF-IBGZPJMESA-N	531.396	3.016	0	1	KGAF	
COc1ccc(C(c2ccc(OC)cc2)N2CCN(C[C@H](O)CSc3ncnc4nc[nH]c34)CC2)cc1	22935773	CRCYMWHSZPNBNH-NRFANRHFSA-N	520.659	3.230	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCCc1ccccc1	26718536	DYQLFOSXHUWNAY-VNTHXZMPSA-N	649.877	3.067	0	1	KGAF	
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCCCCCCCCC(=O)O)C(=O)O)cc1	28765601	JWMNAJPDLAOQTN-NRFANRHFSA-N	566.663	3.389	0	1	KGAF	
COc1ccc(-c2nc(C(=O)N3CCN(c4ncccn4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12	28950256	WYICFGQGWWSBFA-UHFFFAOYSA-N	513.480	3.128	0	1	KGAF	
CC[C@@H]1CCC[C@H](C2(CC(=O)N3C[C@@H]4CC[C@H](C3)N4CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1	29038560	TUQYNUMCKKHFKS-PIATZUFCSA-N	524.127	3.500	0	1	KGAF	
C[C@H](CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	34717992	UTRSAQJCWFLPBG-ZGNAOJIBSA-N	576.800	3.328	0	1	KGAF	
CCCCCn1cnc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)CN(C)C(=O)C(C)(C)N	42965926	IHBKVTGSPNDPFF-XIFFEERXSA-N	614.703	3.366	0	1	KGAF	
C[C@@H]1C(=O)[C@@H](Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1	72141474	DCUFGSARDJXTJV-WIYYLYMNSA-N	560.076	3.109	0	1	KGAF	
CO[C@H]1CO[C@@H](O[C@H]2C[C@H]3CC(=O)[C@@]4(O)O[C@H](C[C@H]4C)C(C)(C)[C@@H](/C=C/c4ccccc4)OC(=O)C[C@H](O3)[C@@H]2C)[C@H](OC)[C@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC	95542305	QEMKXZSVWOENLZ-SSTXOQGISA-N	806.943	3.200	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95545517	QCUQUJQYIJOFEM-PSWJWLENSA-N	812.925	3.253	0	1	KGAF	
CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4cc(F)cc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1	95555998	OLVSLQHNMMFQPB-UHFFFAOYSA-N	537.665	3.197	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1	95899248	MPIVLFKNNLWJON-VTBBIAPYSA-N	504.580	3.070	0	1	KGAF	
O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=CC[C@@H](O)CN3)c2)CC1)c1cnc2ccccc2c1	100057652	KLOOZQSECCCWDS-RSXGOPAZSA-N	543.624	3.027	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(N2C(=O)C[C@H](c3ccccc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1	100870691	XSLIRFLSVLKSGH-ZNZIZOMTSA-N	539.588	3.037	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104358669	OEUIDFOPTQBLAE-RPWUZVMVSA-N	543.064	3.058	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104377726	RYGPSKGJQDSMCU-OFQAEJFBSA-N	639.819	3.423	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	104572708	RDFGCLBWNCAXJB-UNFRKHOWSA-N	568.715	3.091	0	1	KGAF	
O=C(NCCCC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)N1CCNCC1)OCc1ccccc1	104947567	SNZBZFCCUWWFFV-HSZRJFAPSA-N	535.670	3.437	0	1	KGAF	
CC[C@H](COC)Nc1nc(N2CCN(CCNC(=O)CCc3ccc(F)cc3)CC2)nc2cc(OC)c(OC)cc12	105127927	YWTVASJXSYUJTK-HSZRJFAPSA-N	568.694	3.494	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCc2ccccc2/C=C/CCNC1=O	136292572	HPCVAFISJXNTEA-PYMGKHOJSA-N	534.701	3.094	0	1	KGAF	
O[C@H](COCCOC[C@@H](O)Cc1cn(-c2ccc3c(c2)OCCO3)nn1)Cc1ccc(-c2ccccc2)cc1	169307994	QSQQLCMKTCMSPW-NSOVKSMOSA-N	531.609	3.246	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2O[C@H](C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169334752	XMTXQDIZYVDCJX-ITUFKFQMSA-N	509.569	3.095	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN3CCCC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)C1(C)C	169363815	LBVMRJGUUBEJGW-KYWJJVSJSA-N	816.131	3.300	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@](C)(Cc1ccccc1)NC(=O)OC(C)(C)C	169713261	ASEFDWGOBWNUTF-ZEYPFTCDSA-N	826.045	3.482	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1[C@H](Oc2c(C(C)C)ccc(C)c2O)O[C@H](C)[C@@H](OC(=O)/C(C)=C\C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]1O	255284850	YOJHCAJJTKUCCG-MDMSBONYSA-N	664.745	3.487	0	1	KGAF	
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)[n+]1cccc(O)c1)OC(=O)C[C@H](CC(=O)O)C(=O)O	257516473	PUBXIIADYBXHSN-QJCUFMQVSA-O	800.916	3.471	0	1	KGAF	endogenous,in-man
COc1ccc(S(=O)(=O)Nc2cc3ccccc3cc2N(CC(N)=O)S(=O)(=O)c2ccc(OC)cc2)cc1	473147464	FNWINQBBFOJPCH-UHFFFAOYSA-N	555.634	3.338	0	1	KGAF	
COC(=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1OC	586942246	CALMPSJNJUYTNY-UHFFFAOYSA-N	547.225	3.404	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(Cc4cc(N)ccc4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587142222	OGCGBFCUICLGSV-UHFFFAOYSA-N	506.563	3.474	0	1	KGAF	
Cc1ccc(C)c(-n2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587298055	LWZSGMASURTJLS-CUOCVEGISA-N	615.635	3.045	0	1	KGAF	
CC(C)(C)c1[nH]c2ccccc2c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587303534	LCXSAYXUFCWISB-XBAMPFPCSA-N	617.651	3.416	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCCC(C)C	587305401	BTGPXVDOSJMNAS-CUOCVEGISA-N	638.666	3.071	0	1	KGAF	
COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1	587356472	JYQYYMXVCXGMRK-RJBDVAGGSA-N	674.630	3.112	0	1	KGAF	
COC(CNC(=O)c1[nH]c(C)c([C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1C)OC	962705103	JJKRGYUUDWDBDW-OPAMFIHVSA-N	501.477	3.001	0	1	KGAF	
O=C([C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OCc5ccccc5)cc4)cc(=O)c3c(O)c2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)N1CCN(CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)CC1	1772579153	BWQOHBNLKWKEDV-VOYYEFOTSA-N	978.986	3.187	0	1	KGAF	
COCC(=O)N[C@@H]1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1	1857543841	ZHDNEACRUBAOJY-GOSISDBHSA-N	520.659	3.403	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cnc(N6CCNCC6)nc5)CC4)cc3n2)cc1Cl	1857604547	YHLVLNSBNNNMFE-UHFFFAOYSA-N	535.052	3.198	0	1	KGAF	
C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1	1857654206	MVIKIWUDHUBUEP-LJWWSQQRSA-N	606.679	3.415	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](O)[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)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@]1(C)O	2356350075	UMIWHEZVNWCFDU-FFEKHODFSA-N	620.824	3.420	0	1	KGAF	
CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H](C(C)(C)CC)C(=O)O1	2356657484	IESLPZFJVNUONQ-VLQWFNRASA-N	501.668	3.281	0	1	KGAF	
COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3nc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1	3987620	QMTFEPLRHYDWQT-UXHICEINSA-N	502.579	3.333	0	1	KGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	4381229	CEZCEXABGXDNSN-LSNQXMIESA-N	551.684	3.497	0	1	KGAF	
COc1ccc2[nH]cc(CC(=O)NCCCNCCCCNCCCNC(=O)Cc3c[nH]c4ccc(OC)cc34)c2c1	26401913	QXVCUIBICALTJA-UHFFFAOYSA-N	576.742	3.424	0	1	KGAF	
CC(C)[C@H](NC(=O)C(=O)N(C)c1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F	26580243	GHJZLGZUYMCDSY-DFBJGRDBSA-N	605.541	3.107	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(N)=O	26665912	NDJJOIPRCPZWQY-QKDODKLFSA-N	621.735	3.238	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC[C@@H](O)c1ccccc1	27405606	ZTHSETGUYKRPPC-HZFUHODCSA-N	559.663	3.474	0	1	KGAF	
Cc1ccc(F)cc1C[C@@H](N)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(O[C@@H](C(=O)O)C(C)C)cc1	28384674	KQCGWLCCELPMEF-KTIWRFAQSA-N	513.610	3.189	0	1	KGAF	
COc1cc(/C=C/C(=O)OCCOCCN(C)CCOCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	28637240	PJXLNUARVVRUFO-CMDGGOBGSA-N	621.680	3.117	0	1	KGAF	
CN(C(=O)c1cc(N)cc(N)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1	28707015	WQLBGKLFIYNVQZ-WVDRJWPYSA-N	518.445	3.182	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O	29398694	UVQRCXCXWPXVHU-QDDMXPSHSA-N	688.829	3.239	0	1	KGAF	
OC[C@H]1O[C@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O	49767766	WDXRABFGXOYHAL-TXGFFYAOSA-N	538.608	3.425	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCO[C@H]3OCC[C@@H]23)cc1	66111810	JOCIWRMOTYJUAO-AJIIGFCHSA-N	576.712	3.192	0	1	KGAF	in-vitro
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	72179787	RTVPOIHPHILOIU-RLRVUINOSA-N	660.361	3.118	0	1	KGAF	
CC(C)(C)CC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1	82201310	HTOHUAQNUAUYMD-LJQANCHMSA-N	505.619	3.008	0	1	KGAF	
CCCN/C=C1\C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21	84690589	FKNGEWOMRQEBKU-KNULWNILSA-N	656.802	3.086	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@@H]2OC(=O)O[C@H]([C@H]2C)[C@]1(C)O	95545525	OPZVINHADPVRAA-CNZVVQSSSA-N	722.873	3.023	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC1CCCCC1)[C@H](C)CN([C@@H](C)CO)C2=O	95834524	MOXJBOSJTSRSCY-SELNLUPBSA-N	517.671	3.411	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21	95868985	FYLMQDQQQYNKRK-FBILRYNDSA-N	520.630	3.340	0	1	KGAF	
COc1c(N2CCN(Cc3oc(CCl)cc(=O)c3O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	96930188	MPYXQUQKKJUBCI-CYBMUJFWSA-N	547.967	3.291	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)C1	104480802	NKRUCKMBOPCGBS-UODIDJSMSA-N	580.682	3.225	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCC	104613417	OHIJTBRAQIVOOA-AYRHNUGRSA-N	562.600	3.167	0	1	KGAF	
Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cnc2Nc2ccc3scnc3c2)n1	113153251	SLFGSBCJSPHJCE-LSDHHAIUSA-N	539.691	3.204	0	1	KGAF	
CCNC(=O)NCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2	114978881	QLFAJOGCCYGPSO-DEOSSOPVSA-N	535.110	3.266	0	1	KGAF	
NC(=O)C[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(C(C(=O)O)C(=O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O	150345391	FYIJOFSDJMOTGX-HGOOHLDYSA-N	754.837	3.381	0	1	KGAF	in-vitro
CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	195376665	UIMNSFHMDZUYPC-WEQGDAHASA-N	573.532	3.329	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	201070503	QWAXKHKRTORLEM-HJNXRVKDSA-N	670.855	3.092	0	1	KGAF	
C[C@H]1C(=O)N[C@H](Cc2cccc(Cl)c2)C(=O)NC/C=C\c2ccccc2OCCNC2(CCCC2)C(=O)N1C	207666802	UQMRORDMCABYAC-PZYVJAOISA-N	553.103	3.339	0	1	KGAF	
CNCCn1cc(-c2ccnc(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2[C@@H]2C=NOC2)CC1	219732508	VIWNTZJRUNRPFK-QGZVFWFLSA-N	515.544	3.039	0	1	KGAF	
COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4[C@H](O)CO[C@H]5C=CC=C[C@@H]54)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1	253861636	CTTOSOFVQNHZFT-ZJORYYSRSA-N	782.861	3.242	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)[C@]45C[C@H]6C[C@H](O)C[C@@H](C4)N65)cn3)nc2n1C1CCCC1	261123567	JXCBYPLGNXTQRX-ATUXICIPSA-N	515.618	3.310	0	1	KGAF	
CC(=O)NC[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	299814530	LNDTXIMMLBSMGM-RVOZLYBYSA-N	530.577	3.028	0	1	KGAF	
Cc1ccccc1NC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]5[C@H]4C(=O)C[C@]4(C)[C@@H]6[C@H](C[C@H]54)O[C@]4(CC[C@@H](C)CO4)[C@H]6C)C3)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	299845614	FLMUQBLCIRVUOK-IMFTWZNCSA-N	888.061	3.186	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21	299873812	AJEXNJNTKWCSHI-UIUQJESISA-N	663.882	3.304	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)c3cc(OC)ccc3OC)C2)c1	299883069	QTCDYIFNJWIPOH-ZRJLEYOISA-N	534.609	3.362	0	1	KGAF	
CN(C)S(=O)(=O)c1cccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12	587108128	HQPRCRNQFDNVCO-OAHLLOKOSA-N	502.540	3.358	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(C(C)(C)C)nc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587125942	HOXWSYRMYRRVRU-KRCBVYEFSA-N	894.909	3.398	0	1	KGAF	
Nc1cc(Br)ccc1[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282092	LIQLYBAPVFVTQF-WVTCYKEDSA-N	692.515	3.184	0	1	KGAF	
CCCN(CCC)c1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587295717	SPJWDOQMZOFLKS-CYMJBIMMSA-N	621.683	3.264	0	1	KGAF	
COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587374496	KQXSPCAPCHNIBT-JLMWRMLUSA-N	523.947	3.334	0	1	KGAF	
COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)c1OC	587946735	WGBYTGFXRBNKPW-UHFFFAOYSA-N	662.635	3.171	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(C)[C@H]1C[C@H]2C=C[C@H]1CC2	961946097	BECKOLHJJCJJSA-XUIZJCQPSA-N	501.627	3.196	0	1	KGAF	
CC(C)(C)OC(=O)N1CC2(C1)[C@@]1(CCS2(=O)=O)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C	963061316	AUQQVHUTIGIBAG-LRZFZUCMSA-N	605.710	3.169	0	1	KGAF	
COC(=O)[C@H](Cc1c[nH]c(-c2ccc(OC)cc2)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c(-c2ccc(OC)cc2)n1	1772601690	RSLDPVPMULJKQF-RGRQWMLTSA-N	704.788	3.463	0	1	KGAF	
CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC1=O	1772647085	UPLQIOOHMDDLRG-OYUWMTPXSA-N	536.717	3.145	0	1	KGAF	
COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(Cc5ccccn5)CC4)C3)cc2c1	1857542906	UWEVGVSBCJAPRT-MHZLTWQESA-N	552.679	3.243	0	1	KGAF	
CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)N4CCN(C)CC4)ccc3s1)CCNC2	1857594180	BWDACELWPWKLEB-UHFFFAOYSA-N	526.732	3.385	0	1	KGAF	
COc1ncc(-c2cc3c(C)[nH]c(=N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F	1857631281	KWTPJISSPDMVQD-WGSAOQKQSA-N	616.647	3.155	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)C[C@@]23C)C[C@]2(O)CC[C@@H](OC(C)=O)C(C)(C)[C@H]12	2356385013	GGJALAPIVOPIAE-OMMOTSQWSA-N	736.940	3.330	0	1	KGAF	
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(=C2C1)CC[C@@H]1[C@]2(C)CC[C@@H](OS(=O)(=O)O)[C@](C)(COS(=O)(=O)O)[C@@H]2CC[C@@]13C	2356430437	UXAAKPMCRDHSMD-LBCZNTGGSA-N	794.979	3.263	0	1	KGAF	
CC[C@H](CO)CC[C@@H](C[C@H](CCc1cc(OCCO)c(O)cc1-c1cc[nH]c(=N)c1)OC(C)=O)OC(C)=O	2356469424	MVLVWYQWMFUTLG-OYDLWJJNSA-N	532.634	3.223	0	1	KGAF	
CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]45O)[C@@]3(C)CC2)[C@@H]1O	2356628694	BKDRFPSNQMXZKP-GYELZFSSSA-N	532.674	3.030	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COCC[C@@H]6[C@@H]5C)CO4)[C@@H](O)[C@@H]3O)c2c1O	2356772704	GZIMMDUTHKDGCH-GNQAZJHASA-N	694.774	3.420	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](OCC2=C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@@H]3C(C)C)OC[C@@H](OC(C)=O)[C@@H]1O	2356793762	HNKWFVHGKPZRLM-RHCREIJESA-N	684.783	3.161	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2C4=CCNC(N)=C4[C@@H](CCc4ccc(O)cc4[C@@H]2CO)C[C@@H](CC2=CN[C@H](N)C=C2)[C@@]1(C)O3	2356864647	VXTAHXAOJBBSCF-TXFJRFDKSA-N	794.902	3.101	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2	755964	ZTTBPXBBUFLALB-URLMMPGGSA-N	554.691	3.369	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3ccc(C4=NNC(=O)C[C@@H]4C)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC	26165548	OZUHZRXDNSSAMN-BULFRSBZSA-N	529.597	3.331	0	1	KGAF	
COc1ccc(CNC(=O)[C@@H](c2ccc(F)cc2)N2CCN(C[C@@H](O)COc3ccc(OC)cc3)CC2)cc1	26167172	WRQKIBZLCJGIMW-VAVYLYDRSA-N	537.632	3.258	0	1	KGAF	
CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1cccc(OC)c1	27331528	VTIAIZFLWATOKO-BJKOFHAPSA-N	511.619	3.159	0	1	KGAF	
COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2F)C(=O)Nc2ccccc2)cc1	28957986	GSVHAVSUJQZYEY-OFVILXPXSA-N	517.579	3.089	0	1	KGAF	
CC(C)C(=O)N1CC[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1	29128854	DZIYVXYSAYCLRY-NQIIRXRSSA-N	543.093	3.051	0	1	KGAF	
CC(C)CCOC(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OCCC(C)C	29236939	MDBDQLYIQBQOGF-HSZRJFAPSA-N	594.717	3.278	0	1	KGAF	
CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc4c(c3)OCO4)C2)cc1	42808878	VKXFSAYDXXXNGC-AHWVRZQESA-N	574.634	3.421	0	1	KGAF	
CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O)NCCN	43649025	RQXHIHQLXVQLGA-AREMUKBSSA-N	552.683	3.215	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1	49778023	LSWBYDIMJFGSNE-UHFFFAOYSA-N	712.861	3.314	0	1	KGAF	
COCC(=O)N1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1	49784839	UXGODHMBZZMTNL-HSZRJFAPSA-N	551.047	3.321	0	1	KGAF	
O=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O)c1ccc2c(c1)[nH]c(=O)n2Cc1ccccn1	49833201	LHKNIWNWFNKDLK-BEGXHNNXSA-N	699.728	3.366	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4cccc(Cl)c4)[C@H](O)CNC4CCOCC4)cc13)N(C)S(=O)(=O)CC2	49908039	IVRFYKXNEISSFT-AHKZPQOWSA-N	589.158	3.107	0	1	KGAF	
CNC(=O)c1ccc(OC)c(OCCN2CCNCC2)c1-c1c(C(=O)NC)ccc(OC)c1OCC(=O)Nc1ccc(F)c(Cl)c1	58548731	GDNLLYJQLDGCGP-UHFFFAOYSA-N	658.127	3.184	0	1	KGAF	
COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1	71333280	UXLBCGXDZQCSQS-IADCTJSHSA-N	615.108	3.293	0	1	KGAF	
COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CCCNC(C)=O)C[C@H]1c1ccccc1	73164269	XLJBLGBRVMYMNE-GOTSBHOMSA-N	559.593	3.080	0	1	KGAF	
COc1cc(-c2nc(N3CCN(C(C)=O)CC3)ncc2C(=O)N[C@@H]2CCCC[C@H]2C)cc(OC)c1OC	82143385	VLGOYCXKWNXAJQ-DYESRHJHSA-N	511.623	3.146	0	1	KGAF	
C/C1=C\[C@H](C)C[C@@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)C1	82181554	QMYRWKWZINECMT-YHSDIWPHSA-N	641.547	3.320	0	1	KGAF	
CN[C@@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)C(C)C	85570901	SBDJWBSJRCPRDV-LAJPEQJDSA-N	545.684	3.128	0	1	KGAF	endogenous,in-man
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1	95699614	ZXOCSHLRVHMIRD-WZOHSFFVSA-N	513.660	3.119	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(C)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95846337	SMQGERICWVQOAC-PFPZSTESSA-N	631.773	3.345	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21	95892655	OJLJDVMGKDSXAU-BBVWWWHTSA-N	548.665	3.454	0	1	KGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2	95892680	PQVOHAVDCPBJEV-UTOLSJPLSA-N	558.635	3.472	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@]4(C)[C@H]5[C@H](O)C[C@@H](C(C)C)[C@]5(C)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95914918	IIEZTQGGXCNWOJ-USSCVGIMSA-N	678.904	3.332	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ncc(-c3ccncc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	96142901	IHWHGUPQQYJEJX-CKKQHLIESA-N	722.765	3.122	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1	97943133	NDMPLJNOPCLANR-WGGVWGHTSA-N	768.952	3.420	0	1	KGAF	
CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104367529	QCUCAULYQPGCMG-RRPNLBNLSA-N	614.143	3.283	0	1	KGAF	
COc1ccc(CNc2nc(N(C)CCN(C)C(=O)c3cnccn3)nc3cc(OC)c(OC)cc23)cc1OC	105111263	QBPJVBRLJXIEFC-UHFFFAOYSA-N	547.616	3.275	0	1	KGAF	
C[C@@H]1C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C	114624821	KUBFSPDMDRCBJF-UFKXBGGNSA-N	575.537	3.377	0	1	KGAF	
CCN(CC)c1nn2c(=N)n(CC(=O)c3cc(OCCCO)c(OC)c(C(C)(C)C)c3)nc2c(C)c1C	115497655	HPCZQMHXVUBECN-UHFFFAOYSA-N	512.655	3.424	0	1	KGAF	
Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H]2CCCN(CC(=O)NC3CCOCC3)C2)cn1	143243075	PETMQCYACHEVSM-DEOSSOPVSA-N	533.629	3.113	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	169353810	VAQYBWMEZDOFSA-GJLLBZPOSA-N	868.119	3.181	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)c3cccnc3)[C@@H](OC(C)=O)C[C@@H](C)[C@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O	199319706	MBCIWOHYWHUOEX-ZUPFRWLJSA-N	695.718	3.394	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)C[C@H](O)[C@]43O)C2)O[C@H](C)[C@@H]1O	255234728	MKAWBADWUNBVAW-PGJQYQLYSA-N	534.690	3.110	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)cc1[C@H](NC(C)=O)CC2	504693769	SDTYOGGPSQXNCM-NLSXBWCTSA-N	628.726	3.471	0	1	KGAF	biogenic
Nc1ncnc2c1c(/C=C/CCCNC(=O)CCCCCCCCCO)cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O1	584905078	KGSINQKQGHRQNT-MNMHHJAXSA-N	743.581	3.028	0	1	KGAF	in-vitro
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1	586936297	KTBJJDOUOVCBMS-CQSZACIVSA-N	550.840	3.131	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2nc(Br)c[nH]c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587202984	CXOGJSOGTUNFQE-OWOHRZCZSA-N	612.485	3.089	0	1	KGAF	
C[C@@]1(c2ccc(Br)cc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281238	BMRULATUBBZALM-OQTUKKHTSA-N	649.874	3.227	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(C(F)(F)F)c(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290169	IVFWUUNQVGJZGF-ABPSVTMWSA-N	624.948	3.309	0	1	KGAF	
C[C@@]1(CN2C(=O)c3c(sc4c3CCCC4)N/C2=C\Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587319227	LVAWMIUBQXLAGT-HODQJPHASA-N	727.188	3.201	0	1	KGAF	
CS(=O)(=O)C[C@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587358896	FSQTZXLCHSHDJU-LADGPHEKSA-N	504.557	3.234	0	1	KGAF	
COc1cc2c3c(c1)O[C@](C1CCN(C(=O)OC(C)(C)C)CC1)(C1C(=O)OC(C)(C)OC1=O)[C@@H](C2)C3=O	587439654	WCDUBHPJOUFJMB-SOKVYYICSA-N	515.559	3.281	0	1	KGAF	
CCOC(=O)N1CCc2c(sc3nc(SC[C@]4(c5ccccc5)c5ccccc5C[C@@H](C(=O)N[C@@H](Cc5ccc(O)cc5)C(N)=O)N4C(C)=O)n(N)c(=O)c23)C1	962045527	PVFUBCMSJXCBFA-QXULMBECSA-N	795.944	3.414	0	1	KGAF	
O=c1ccc2cc(S(=O)(=O)Nc3ccon3)ccc2n1-c1ccc(-c2cccc(F)c2)cc1C[C@@H](O)CO	1772645282	MYMQIOWTROSQLU-JOCHJYFZSA-N	535.553	3.481	0	1	KGAF	
COc1cc(-n2nnnc2SCCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc(OC)c1OC	1857550114	SRKFLDYNOMBYRT-UHFFFAOYSA-N	653.693	3.006	0	1	KGAF	
COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(N4CCOCC4)cccc3s1)CCNC2	1857597353	AGCDZHAKWHHVGU-UHFFFAOYSA-N	501.678	3.072	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N(C)[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)O	1857608274	GMRKHYBADLNBPM-NWVWQQAFSA-N	540.661	3.058	0	1	KGAF	
CC(C)CCCC[C@H](C)CCO[C@@H]1[C@@H](CN)O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@H]1OCC[C@@H](C)CCCCC(C)C	1857773013	JCSIZAAVTCADQS-FOHZRAMHSA-N	630.956	3.418	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@H]4CC=C4[C@@H]6C[C@](C)(CO)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]1O	2356332697	IQYCTFZPKCGQBS-RKWYSDIKSA-N	736.940	3.131	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=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)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@]21CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	2356537094	IBHGIGJKGXLIJQ-BUJODZOJSA-N	879.094	3.368	0	1	KGAF	
COc1c(C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@H](OC(=N)O)[C@H](C=CC=C(C)C(=O)O)OC)c(O)c(NC(=O)CO)c2c1NC(=O)CS2	2356565618	FIUKMJFMFLNANA-OXRHAGRFSA-N	709.815	3.383	0	1	KGAF	
CC1(C)C[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)C[C@]2(C)[C@H]1CC[C@]1(C)[C@H]2CC=C2[C@@H]3C[C@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]21C	2356576306	VTAJIXDZFCRWBR-OQNAXUBWSA-N	808.959	3.067	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2[C@H](O)C[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@@H]4CC5=CC[C@@H]6C(=O)[C@H](c7ccoc7C)CC[C@@H]6[C@]5(C)C[C@@H]4O)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@H]1O	2356651193	FKGHOKMOXIJORP-VEWGUTDXSA-N	734.880	3.416	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@H](CC3(c4ccccc4)CCCCC3)[C@H]2C(=O)O)ccc1O	2356855276	RBPGIJISVARBNJ-LEPXFHOOSA-N	799.874	3.291	0	1	KGAF	
OCCOc1cc([C@@H]2Oc3c(c4c(c5c3CC[C@H](CO)O5)-c3ccc(O)cc3[C@@H](Cc3ccc5c(c3)=CCN=5)C4)C[C@@H]2O)ccc1O	2356864411	VULJPAJAVHPRPU-VWNIEAHVSA-N	635.713	3.155	0	1	KGAF	
CO[P@](=O)(O)O[C@@H]1[C@@H]2O[C@H]([C@H](C)C(C)C)C[C@H](C)[C@@H]2[C@]2(C)CC[C@@H]3[C@H]([C@H](O)[C@H](O)[C@@H]4[C@](O)(COS(=O)(=O)O)CC[C@]34C)[C@@H]12	2356865274	WKISFVGMBZLDAI-LHZZDJOYSA-N	654.756	3.185	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1	95567822	GHLJLHKVBJDFKH-WATLYSKOSA-N	551.648	3.154	0	3	KGAF	
O=C(OC[C@@H](NS(=O)(=O)c1ccccc1)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1	14944095	VMKYWYSMWRGVAG-OAQYLSRUSA-N	593.566	3.315	0	1	KGAF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(C[C@H](CCN2C(=O)c3ccc(OC)cc3C2=O)C(=O)O)CCCCC1	29464067	YZEPUSAWUGGWQU-LVXARBLLSA-N	593.677	3.205	0	1	KGAF	
CC[C@H](NC(=O)[C@H](N)[C@H](OC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	43871562	ZAUCAQQIQLXSFM-HOLBEBDISA-N	628.767	3.103	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	82236029	VOVOAOKDBSODGQ-IDNYDCHQSA-N	520.674	3.254	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(F)cc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95537850	WIOLZBJHNBDQLE-SKXFTCKDSA-N	843.954	3.319	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC2CC2)O3)cc1	95848619	NQSPYJKPVOPOOO-GNBJCERTSA-N	531.675	3.058	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1	95889179	HFOVSJWDXYDBKJ-VTZPFEBOSA-N	507.587	3.131	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95900649	IOAZXSSJEHBWSP-NOGZMFEUSA-N	544.576	3.467	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2	104339050	NCGONILAFIGUQZ-QGDZQMKYSA-N	598.766	3.231	0	1	KGAF	
COc1cc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc(OC)c1	104480883	BXVWKLPYBQIQPR-WDYNHAJCSA-N	575.662	3.475	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)CCc3ccc(F)cc3)nc(NCCCN3CCOCC3)c2cc1OC	105112544	KVNKKFDHOKVSQZ-UHFFFAOYSA-N	568.694	3.448	0	1	KGAF	
COc1ccc(OC)c(CC(=O)N2CCCN(c3nc(N[C@H]4CCCCNC4=O)c4cc(OC)c(OC)cc4n3)CC2)c1	105123562	LEDSEIPYDRZWED-QHCPKHFHSA-N	592.697	3.026	0	1	KGAF	
CC(C)C(=O)N(C)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149208618	YTMRPGATDQWWBC-KDURUIRLSA-N	506.573	3.287	0	1	KGAF	
CC(C)CC(=O)O[C@H]1/C=C/C=C/C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C	261190762	ZAVYYYQORHVVFN-UGQLMVMPSA-N	794.935	3.038	0	1	KGAF	
C=CC[C@H]1C=C(C)CCOC(=O)OC(=O)[C@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O	299804815	XUOVVQYQLMBNHH-OPYZZYOYSA-N	766.797	3.270	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	299804998	FIJISNNFRZGICM-MUUXJJEOSA-N	805.915	3.076	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCC	299875604	DEPJGNPSMJVHBE-UBFVSLLYSA-N	532.574	3.159	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	299877390	HEDIUBMICFPTMW-HOJAQTOUSA-N	507.653	3.263	0	1	KGAF	
Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)N2	587031435	NQESPEUYLFXZMB-RBYWHNRPSA-N	526.688	3.440	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203691	HDGGCSBKACGTON-HWIKTNENSA-N	546.628	3.288	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)cc(C(=O)O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204159	IVFGVZXKBDHYIM-LKOFHKMLSA-N	593.612	3.422	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4[nH]c5ccc(Cl)cc5c42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283883	CVMRHJKTHGMOBE-RYIZZSGPSA-N	636.053	3.262	0	1	KGAF	
COc1ccc(Cn2c(Br)ccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587285998	KTSBBHDKRMWOSA-LMWQPGMKSA-N	710.530	3.258	0	1	KGAF	
COC(=O)c1ccc(-c2cccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1F	587290291	JDHFVPTWBXCGNO-VWDUUNGPSA-N	688.657	3.404	0	1	KGAF	
Cc1ccc(Cn2c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)nc3ccccc32)cc1	587298041	JHIAYCSOYZCVHM-MNWQGOSSSA-N	666.683	3.344	0	1	KGAF	
CC1CCN(c2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)CC1	587301743	JYQLGAHQPXLKTD-LMQCMXTLSA-N	633.694	3.048	0	1	KGAF	
COc1ccc(-c2cc3c(cc2[C@H]2Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O5)OCO3)cc1	587318163	ZBSCIOYBIPWRBD-NVGCTPTOSA-N	672.639	3.042	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1cnc(Cl)s1	587318341	IALNEMZVNDMOSB-JQEKMVKZSA-N	700.118	3.335	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@H]2[C@H]1Oc1ccc(O)n1-c1ccc(F)c(C(=O)OCc2ccccc2)c1F	587943656	MJARJIBXMGDGLR-LZVBSIPISA-N	656.495	3.401	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1ccc(N2CCNCC2)nc1)C(F)(F)F	963132359	AJMQALHPSNXOHF-YCRPNKLZSA-N	513.542	3.000	0	1	KGAF	
O[C@@](Cc1cn(CCOCc2ccc(Br)cc2)nn1)(Cn1cncn1)c1ccc(F)cc1F	1857551983	HUHABRBCARCNQS-QFIPXVFZSA-N	519.350	3.258	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@@H](C)CC[C@]2(CC(=O)O)Cc2cc[nH]c(=N)c2)c1O	2356295706	IQWKWCRYSIEYSY-SODAKHQHSA-N	782.932	3.266	0	1	KGAF	
CCC[C@H](CCCO)CCC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@](O)(C=C[C@@H]2NC[C@H](C)O)[C@@H]1OC(=O)C(=Cc1ccc(O)c(OC)c1)C[C@@H]1c2cc(CCO)ccc2CC[C@H]1CO	2356485697	PLSHFYWPSIPVAF-GBLGMWTNSA-N	825.993	3.197	0	1	KGAF	
CCCC(=O)c1c(C)cc2cc(OC)cc(O[C@H]3O[C@H]([C@@H](O)CCc4ccccc4)[C@H](O)[C@@H](O)[C@@H]3O)c2c1O	2356575480	OEXSOEZSZACGFV-LDSJAFTKSA-N	540.609	3.025	0	1	KGAF	
COC(=O)CCCNC(=O)[C@H](CCSC)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356761931	NBMKPCAGCJBIDU-VWNXMTODSA-N	615.749	3.466	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(CO[C@@H]2CCC[C@@H](NCCC(C)C)C2)C(C(=O)O)=C3C1	2356776918	KMXAKYGZXXZAIZ-RLOILRTJSA-N	615.860	3.070	0	1	KGAF	
CC[C@H](CO)CC[C@@H](C[C@H](CCc1cc(CC2=C[C](N)NC=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O	2356828999	RKYIBEGHGLQXIX-OPXMRZJTSA-N	517.643	3.420	0	1	KGAF	
CC(C)[C@@H](CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O	2356863929	VJGDCHBUVLJKOW-YZOCSFIUSA-N	532.740	3.323	0	1	KGAF	
CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc(OC)cc1)OCO3	8673579	YZBMUUXJCLBTMR-UHFFFAOYSA-N	540.642	3.191	0	3	KGAF	
COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1	8692098	OXUHCCPXOYBXRV-RLSJRWLLSA-N	640.712	3.433	0	3	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2	758313	GRLQBEKHOMQLGC-BVAGGSTKSA-N	568.740	3.407	0	1	KGAF	
CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	787181	HYMOSHOSRIEMAC-KWOQKUFVSA-N	517.070	3.322	0	1	KGAF	
CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	787868	QSHVZDNJEBTWHY-OZXSUGGESA-N	549.672	3.224	0	1	KGAF	
Cc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)N[C@H]5CCN(Cc6ccccc6)C5)cs4)CC3)c(C)n2n1	8675931	UBYDKOVBKXBBGQ-QFIPXVFZSA-N	544.685	3.222	0	1	KGAF	
COc1ccc(CNc2nc(NC[C@@H](C)O)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)O)nc23)cc1OC	14128181	TZNGEPFGWXQHNH-HDICACEKSA-N	608.700	3.264	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	26277520	JHJXDVXDIYPFTH-OEHSNOHSSA-N	608.736	3.267	0	1	KGAF	
COc1cccc(OC)c1-c1ccc(C[C@@H](NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1	26279572	UWDSAWYVWRSKPP-DHIUTWEWSA-N	538.622	3.336	0	1	KGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3C(=O)O)SCC(=O)N5)C4)c2c1	28817518	OBSWTYHTOQGMDX-OAHLLOKOSA-N	529.578	3.459	0	1	KGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1	28978361	ARWMRRUIIHCDKG-PWUSVURUSA-N	563.743	3.374	0	1	KGAF	in-vitro
Cc1ccc(CNC(=O)C[C@H]2S[C@H](c3ccc(Cl)cc3Cl)N(CC(=O)NCCCN3CCOCC3)C2=O)n1C	29395711	WASZDGBFJBCKJN-YIXXDRMTSA-N	596.581	3.128	0	1	KGAF	
O=C(CN1CCOCC1)Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1	38140982	QUAXYWWCJLRJOY-DGGJZMOXSA-N	510.081	3.144	0	1	KGAF	
C[C@H](N[P@](=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12)C(=O)OC(C)(C)C	43010013	OXCHWFRVSIWROP-GPQNMMOKSA-N	558.532	3.353	0	1	KGAF	
OC[C@H]1O[C@H](n2cnc3c(NCc4cccc5ccccc45)nc(NCC4CCCCC4)nc32)[C@H](O)[C@@H]1O	49771751	DAEYRPPCCZPAAZ-GZJGYMOFSA-N	518.618	3.195	0	1	KGAF	
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)CCC)CCN2)c1	49777404	KOUPBDFEJJZQLP-NHKHRBQYSA-N	622.779	3.251	0	1	KGAF	
C[C@H](Nc1nccc(N(CC2CCN(S(N)(=O)=O)CC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1	49802650	CEWICTKNFVBXEN-IBGZPJMESA-N	536.658	3.147	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@@H](CO)C3)cc(-c3ccccc3)n2)CC1	58468212	GOYTYHASLSAVTG-ZEQKJWHPSA-N	609.724	3.001	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1	71332130	KOPYHSKMDVXZJU-KAYWLYCHSA-N	538.714	3.054	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](N)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O	72136577	YHDUTAZHCZODDF-WXLWZAEXSA-N	610.796	3.489	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c(NC(=O)c3ccncc3)cccc2C1=O	95665663	DNKUYHDHYPGMDW-JVAFGIKQSA-N	546.624	3.415	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1cccc(F)c1	95703188	QVNQHTMXBCFPJC-SEXOINJZSA-N	598.697	3.130	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(C)(=O)=O	95774474	RGRLROMATPOZOC-HCUOBIAZSA-N	590.743	3.021	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O	95775695	YUSDFOHXXUFCGK-BXOOBUKZSA-N	595.718	3.467	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95819490	WPRRAVISHZMZQM-BCDQWZCSSA-N	637.727	3.235	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95859844	BUDNDDODQLXQHW-LZJCXSABSA-N	599.710	3.405	0	1	KGAF	
CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1c(C)noc1C)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95865781	XITHHOOHZCKFFU-FQEVSTJZSA-N	531.635	3.046	0	1	KGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1	95886246	NCLXJUWBJLBIJP-WSOYEBOPSA-N	514.022	3.155	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c2)cc1	101425007	NSWHJFJPCSXWJG-BZLDKRAPSA-N	502.589	3.299	0	1	KGAF	
COc1ccc(-c2nc(C[C@H](NC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)C(=O)NCc3ccccc3)c[nH]2)cc1	103298030	JQNJDCQOPFSUCH-XCZPVHLTSA-N	536.636	3.480	0	1	KGAF	
CCc1nn(Cc2cccc(OCCN3CCNCC3)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12	169706564	QLLLSYAAVOVZPW-UHFFFAOYSA-N	524.629	3.226	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)NC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1	206334039	SXAOLDSQZYCDDQ-URLMMPGGSA-N	559.711	3.207	0	1	KGAF	
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](CCO[S@@](=O)c2ccccc2)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	253712314	ZNTZJMDKXWRNNU-YFYICLHVSA-N	898.122	3.103	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC	299876387	FPHOCESLAMQPCV-RBQRNVLBSA-N	501.649	3.135	0	1	KGAF	
COc1ccccc1C(=O)Nc1cccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587294254	DZDNNOGTXKBDIG-VWDUUNGPSA-N	685.682	3.072	0	1	KGAF	
CCC(C)(C)C1CCC2(CC1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587312787	QYWGWLSLDZTEPU-QIAZIAMFSA-N	584.662	3.261	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1nc(C(=O)O)cc(C(=O)O)c1-c1[nH]c(C(=O)O)cc12	587806813	VVCKXGYBGSSQLI-SYDQRWKJSA-N	544.289	3.047	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2ccc(N3CCN(C)CC3)c(Br)c2)cc1	587937994	XNFFNGYFTYGCKH-XAJKZLAUSA-N	840.629	3.409	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@H]12	653742656	KGUNZQVBQFBPPH-ZPGSRUDBSA-N	673.807	3.469	0	1	KGAF	
CCOC(=O)c1cn(C[C@@]2(c3ccc(OC)cc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(C(=O)OCC)n1	963239656	XXRHBFQIIWRJTC-HLADLETHSA-N	558.591	3.336	0	1	KGAF	
CCN1C=C(C(=O)O)[C@]2(c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c2cc(F)c(F)cc21	963703670	MMBYSMCBSICNIX-QECWJDIYSA-N	563.557	3.130	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C	1857649741	MLXHCYJPYIYWBF-KLSDWBHSSA-N	538.641	3.160	0	1	KGAF	
CN[C@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N[C@@H](C(=O)N(C)[C@@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C	2356342675	CKNBFSIURUOKMN-HPQIJTKRSA-N	573.823	3.086	0	1	KGAF	
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(N)c2O)[C@@H](C)OC1=O	2356407540	DRUZJKUYZFFVDZ-RWMLDGKJSA-N	670.756	3.085	0	1	KGAF	
CC(C)(O)[C@H]1[C@H](O)C[C@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6OCCO)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	2356432159	QWJFFNXSWQZKKL-LXMCCONHSA-N	682.936	3.004	0	1	KGAF	
CC(=O)O[C@H](C[C@@H]1C[C@@H](C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	2356432412	ZWAMUWXPVAELPG-MPAJCVEPSA-N	708.886	3.283	0	1	KGAF	
CC[C@@H]1O[C@H](C[C@H](C)C=CC=C(C)[C@@H]2OC(=O)C[C@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C=C[C@@H]2C)[C@H](O)[C@@]1(C)O	2356468002	NDPAQHNJHINXJO-NSOLGWERSA-N	552.705	3.136	0	1	KGAF	
C[C@H]1CC[C@@H]2[C@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@@]6(C)[C@H]5CC[C@]43C)N2C1	2356479895	IDGKMGZVTKHZDA-OTBNYRHRSA-N	559.788	3.479	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3[C@@H](O)C[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@@H](C)[C@H]1O	2356510025	LEORFFVSVUWAEY-ZMCIAPAXSA-N	534.690	3.110	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]2(C)[C@@H]1OC(=O)c1ccccc1)[C@H]3OC(C)=O	2356573599	TXFGQQCHKBHRQF-CRCIISBVSA-N	636.694	3.400	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)OC(=O)C(=CC[C@@H]43)[C@H]56)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@H](C)O2)[C@@H](C)O1	2356639433	PUKRXQDEPWUWRC-OFMMONSOSA-N	792.916	3.213	0	1	KGAF	
CN1C(=N)N(C)[C@]2(C1=O)c1[nH]c3cc(Br)ccc3c1C[C@]1(NC(=N)NC1=O)[C@H]2c1c[nH]c2cc(Br)ccc12	2356642638	OYDHIJZSLWXELA-PBXQCXKZSA-N	638.324	3.441	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@]2(OC(=O)CC(C)C)O[C@@H](COC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@@H]2OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356673998	YMRWZFPYZFEZPK-AVDWDORZSA-N	832.890	3.233	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	61947767	PPYWVCVFIVORDV-OSWQYVSFSA-N	531.675	3.058	0	3	KGAF	
O=C1NCN(c2ccccc2)C12CCN([C@H](c1ccnc3ccccc13)c1nnnn1-c1ccc3c(c1)OCCO3)CC2	72139850	GRDOAMQKRYWYFE-GDLZYMKVSA-N	574.645	3.500	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(N)=O)ccc1O2	768090	TUPWGDYXTYGKEJ-RDPSFJRHSA-N	509.578	3.451	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1	787154	KRPBSDMGUJNINY-XCZPVHLTSA-N	593.080	3.250	0	1	KGAF	
CCOC(=O)[C@H](Cc1ccc(OCC)cc1)NC(=O)C1(NC(=O)[C@H](SC(C)=O)C(C)C)CCCC1	26842313	ZORRGSHZQNQEMY-FCHUYYIVSA-N	506.665	3.409	0	1	KGAF	
CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@H](O)c1c(F)c(F)c(F)c(F)c1F	27330411	WYYJIPJWAOEKRW-GVDBMIGSSA-N	587.542	3.337	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)O)C(=O)NCc1ccccc1	27551292	KBZHRGXQUKOPQW-XWDVMGIESA-N	737.898	3.366	0	1	KGAF	
COP(=O)(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC	27627351	WIPHPCNULLJMBS-YVHASNINSA-N	657.705	3.147	0	1	KGAF	
CN(Cc1ccccc1)C(=O)CN(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)S(=O)(=O)c1ccc(OCC(=O)O)cc1	28528152	CBNYIKBHZCSLNJ-UHFFFAOYSA-N	612.544	3.227	0	1	KGAF	
Cn1cc(Cc2cn(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cnc1=O	29559051	PORCDVXGSYUQEN-UHFFFAOYSA-N	595.100	3.361	0	1	KGAF	
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)NC5CC5)cc4)nc(N4C[C@@H]5CC[C@H](C4)O5)c3s2)CC1	49757270	NLNIZBXJXWGGBP-SZPZYZBQSA-N	597.767	3.087	0	1	KGAF	
CC1(C)O[C@H]2[C@@H](CC(=O)NCCc3c[nH]c4ccccc34)O[C@@H](CNCCc3nc4ccccc4[nH]3)[C@H]2O1	49784955	PQTNTPJTGGDFNX-YFQNEARWSA-N	517.630	3.213	0	1	KGAF	
COc1cc2nc(NCC(C)(C)CNC(=O)c3ccncc3)nc(NCCCN3CCCC3=O)c2cc1OC	82119509	XVLUYNCBTAQRQS-UHFFFAOYSA-N	535.649	3.335	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95600692	ZZJXJNRFUIXODW-UZINWLIJSA-N	585.748	3.399	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NC1CCCCC1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95610556	OUGONPIBNDBFDE-GZXHTMMISA-N	818.973	3.063	0	1	KGAF	
CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O	95614822	NLPSIHQYIUXYOW-SHJYOGRKSA-N	771.962	3.004	0	1	KGAF	in-vivo
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(C)(=O)=O	95820436	LHLWPEAHDOKXME-CLYWQNBRSA-N	643.800	3.313	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95833640	ZAXVHRFKUROQEE-DQCZWYHMSA-N	631.773	3.345	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1	95859775	WYPGSQIBOYUSAK-DNRQZRRGSA-N	551.648	3.154	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC	104598896	UYMBIEANIMKRCC-GVAUOCQISA-N	565.648	3.473	0	1	KGAF	
Cc1c(N2CCN(Cc3ccc(C(N)=O)o3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F	116979204	BYKREUJCADIEOF-VWLOTQADSA-N	628.627	3.239	0	1	KGAF	
Cc1c(N2CCN(C(=O)c3ccccc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	116981075	IQVVMKZLUJZTKP-MHZLTWQESA-N	559.617	3.307	0	1	KGAF	
Cc1[nH]c2cc([C@@H]3CCCCN3C(=O)c3cc(Br)ccc3NS(C)(=O)=O)nn2c(=O)c1C	147378873	MQRRYYHXYFVYJX-SFHVURJKSA-N	522.425	3.141	0	1	KGAF	
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O	150537288	ZOJRIIKDWIWMSX-QKLPRUSNSA-N	908.151	3.182	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1csc(-c2ccsc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	150593654	IOLWNRCVWLVPTK-PKQHSRECSA-N	740.953	3.107	0	1	KGAF	
CCCN1CC[C@H](NC(=O)c2ccc(SC)cc2)[C@@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1	169291272	MMDVYTNVMZTCRL-VXKWHMMOSA-N	551.635	3.138	0	1	KGAF	
CN(CCO)C(=O)c1cc([C@H]2CCCN2c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1	219118228	PYLKMTMTNKLTHG-HSZRJFAPSA-N	513.541	3.314	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1CC[C@@H](n2cnc3c(N)ncnc32)O1)Oc1cccc(I)c1	299810297	QNGXWBYGKWHMHF-GBXZUMRWSA-N	602.326	3.046	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Br)c(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283559	UPSGVHLCZHQXBO-RNPBDUJBSA-N	680.298	3.162	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(-c4ccccc4)nn4ccnc(Cl)c24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289161	CQESODFBAVQKJB-HDTZYWTPSA-N	674.062	3.000	0	1	KGAF	
CCN(CC)c1ccc([C@@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(O)c1	587295988	VCVRTJOZXVASIS-NKMSFPHESA-N	729.735	3.090	0	1	KGAF	
CC(C)(C)c1nn(Cc2ccccc2)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587298663	NBAPTDILIPVGHL-XPIHEAMSSA-N	658.704	3.180	0	1	KGAF	
Cc1ccc([C@@]2([C@H](C)Oc3ccc(C=O)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309274	QFWOLZQGEMEHGV-PTHXDHGISA-N	684.694	3.380	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(CCN5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1	653897421	LJPDEFDDANVUMG-UHFFFAOYSA-N	548.655	3.300	0	1	KGAF	
CCOP(=O)(OCC)[C@@H]1C[C@@H](Cn2c(=O)n(C(=O)c3ccccc3)c(=O)c3ccccc32)ON1C	1772646542	CNJQLOJWEAIBKC-GHTZIAJQSA-N	501.476	3.080	0	1	KGAF	
CCO[P@@]1(=O)NC(C2=C(O)[C@@H](C3CC3)N(CCC(C)(C)C)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21	1772647541	RVLYWDACPXMLBE-TYFQNXAESA-N	524.580	3.415	0	1	KGAF	
O=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCC(Oc2ccc(Cl)cc2F)CC1	1857566437	ULPUNSFXBTWPCK-UHFFFAOYSA-N	504.006	3.392	0	1	KGAF	
CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@H]1[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C	2356379483	WTZRMMRIVFYQRE-WHCFODRVSA-N	769.026	3.177	0	1	KGAF	
C[C@@H]1CC[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)(C)[C@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O	2356399296	RRIMLWHUVCZACL-UAUCNJDKSA-N	634.851	3.463	0	1	KGAF	
COC(=O)[C@H](CCSC)NC(=O)[C@@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356461361	CVMVJWJNMJULBS-HNKPZJSLSA-N	601.722	3.074	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](O)[C@]5(C)[C@H](C(C)=O)CC[C@@]65O)C4)C[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@H]1O	2356655067	WDOIVRONARMPPQ-XNIWJEOPSA-N	796.992	3.321	0	1	KGAF	
CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3oc(=O)cc(OCC=C(C)C(=O)OC)c3C)[C@H](O)[C@@]2(C)[C@]1(C)O	2356717485	SVAOKUCSYGOWSM-OYIUCVABSA-N	516.587	3.224	0	1	KGAF	
COC1=CC(=O)N(C(=O)C=C(C)C[C@H](C)CCCCCCC[C@H](C)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)CNC=O)[C@H]1Cc1ccccc1	2356801345	RMXYUDQPEZXRNV-VPDXKLDRSA-N	893.169	3.341	0	1	KGAF	
CCCC(=O)O[C@@H]1CC(C)=C[C@@H]2OC(=O)C(C)=C2[C@H](O)[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@@H]1OC(C)=O	2356807676	XZZGFTXDMFRZDT-OYLADDDDSA-N	518.603	3.487	0	1	KGAF	
CO[P@H](=O)O[C@H]1[C@H]2O[C@H]([C@@H](C)C(C)C)C[C@H](C)[C@H]2[C@@]2(C)CC[C@H]3[C@@H]([C@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]12	2356874062	YSBSYGBYDQZDLT-RJUOFJKPSA-N	638.757	3.473	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O	786711	HYTFOMXQYZJECG-WUFINQPMSA-N	540.664	3.060	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2O)CC1)[C@H]1Cc2ccccc2CN1	13559350	AZZPCQDTHBVKKH-JWQCQUIFSA-N	519.045	3.136	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O	26505509	QHSSQFJZPOJIOL-PCPRHZMTSA-N	559.707	3.459	0	1	KGAF	
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN4CCOCC4)c(Cl)c(=O)oc3c2C)OC1(C)C	26730749	WFTRMYFWYJNFDD-WVVLJNOJSA-N	621.083	3.218	0	1	KGAF	
COc1cc2c(N3CCN(C(=S)NCc4ccncc4)CC3)ncnc2cc1OCCN1CCCCC1	28385338	VQZAQWGYQWKWRQ-UHFFFAOYSA-N	521.691	3.095	0	1	KGAF	
COc1cccc(-c2cn(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F	28472464	GRKSCYLPVRPFEA-QFIPXVFZSA-N	541.576	3.116	0	1	KGAF	
COC(=O)C[C@](O)(CCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4	29411626	WRCBXHDQHPUVHW-QKBZBAIHSA-N	515.603	3.076	0	1	KGAF	biogenic
N=C(N)NCCC[C@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1	36285347	AIBOPTDBFGOAQA-XHPANXIASA-N	584.765	3.459	0	1	KGAF	
CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=N[C@@H]2N=C1NC(=O)OC[C@@H]1COCCN1	45259828	MZXYVIPIHWTADU-KDYSTLNUSA-N	526.601	3.096	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)NC(=O)C2(c2ccccc2)c2ccccc2)CC1	64549179	KRYMKJFSDYDRHS-RUZDIDTESA-N	514.626	3.064	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	82165529	LTNMUUMBGPAQEZ-PHXCCWLDSA-N	536.673	3.311	0	1	KGAF	
CNC(=S)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	82180691	ASYGNNMSCLRKEZ-FGZHOGPDSA-N	516.708	3.454	0	1	KGAF	
COc1cc(N2CCN(S(=O)(=O)CCCN3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1	84670131	QAURCZMNSYPBDT-UHFFFAOYSA-N	613.789	3.024	0	1	KGAF	
CNCC1CCC(Oc2cc(CC[C@@H](C[C@@H](O)[C@H](CO)Cc3cc(OC)c(O)c(OC)c3)OCO)ccc2O)CC1	85595675	ORUFXRVDYWGEBC-YXOYMHQISA-N	577.715	3.142	0	1	KGAF	biogenic,in-vitro
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cccc(NC(=O)Nc2ccccc2C)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O	95610028	YQQZCZBPEZRSPG-SPWOZAQASA-N	816.916	3.376	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)C(=O)c2ccncc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95775653	ODNWKNHKBXENDA-MVPDCNEZSA-N	656.806	3.184	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)CC1CC1	95861582	VMAGSIYNIDXVES-GSHUGGBRSA-N	507.678	3.111	0	1	KGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1	95886124	UOWBHWCQWGKIKE-RBHHUKDOSA-N	561.459	3.137	0	1	KGAF	
COc1ccc(OC)c(CC(=O)N[C@@H]2CCN(c3nc(NCCCN4CCCC4=O)c4cc(OC)c(OC)cc4n3)C2)c1	105128814	YVXJZWLIKCTVRO-OAQYLSRUSA-N	592.697	3.026	0	1	KGAF	
Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(S(=O)(=O)N4CCN(CCO)CC4)cc3)cc12	114713541	XFDUCOMACSPVKA-UHFFFAOYSA-N	531.704	3.462	0	1	KGAF	
COc1ncc(-c2ccc(N3CCN(C(=O)CN4CC[C@@H](C(=O)Nc5ccc(O)c(Cl)c5)C4)CC3)cc2)cn1	138577748	AUGMYYRPPRWMQS-HXUWFJFHSA-N	551.047	3.120	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NC1CC1	150554019	WWZJVPWMDGGUGW-SRGWINKKSA-N	667.804	3.108	0	1	KGAF	
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)c1cccnc1CC[C@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O	169306867	UASPCJAJXBQHDM-RDZAULFISA-N	987.961	3.136	0	1	KGAF	
COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@@H]5CCO5)C4)c(=O)c3n2)c1	169329325	VSUOMXAZFZVBJV-REWPJTCUSA-N	500.603	3.462	0	1	KGAF	
CCCCC[C@@H]1OC(=O)C(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](COCc2ccccc2)C(=O)C(=O)NCC(=O)OC)=C[C@@H]1C	169332675	BWKIVUQLJBPTNN-LQVFFPTPSA-N	655.789	3.070	0	1	KGAF	
COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)cc1	195419769	RFKZTLNYMPTTKB-ZWCFHUCESA-N	564.727	3.355	0	1	KGAF	
Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)COc2cccc(N(C)C)c2)[C@H]2CCOC2)CSC1(C)C	196076264	BLXQQISIZWRGMA-QSTCLUMXSA-N	759.970	3.354	0	1	KGAF	
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2O[C@@H](C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	205366674	XMTXQDIZYVDCJX-IJUQCVKYSA-N	509.569	3.095	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(CCNS(=O)(=O)O)cc1Br)=NO2	210384624	VCMZCGIYWCZUJH-CTNGQTDRSA-N	797.111	3.453	0	1	KGAF	
CC(C)(C)OC(=O)C[C@H]1CC=CC[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O	254046298	CFKXLZMHZOCZAV-NGSHPTGOSA-N	558.716	3.485	0	1	KGAF	
CO[C@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@H]34)C5=O)C2)[C@H]1O	255269381	SWTJRDUVJNXNMX-RYBKUTPXSA-N	532.674	3.318	0	1	KGAF	
O=C(c1ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c2c1)N1CCN(CCO)CC1	587183858	KBLZZRAXDHDHED-UHFFFAOYSA-N	510.763	3.238	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(CO)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204994	MYFGYUOQHPROJM-KHKBPRLJSA-N	561.639	3.077	0	1	KGAF	
C[C@@]1(c2cc(F)c(C(F)(F)F)c(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288796	BTDUKHRMZFYFTJ-CRPIUCIXSA-N	640.510	3.108	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(C(F)(F)F)nc4ccccc24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290468	WECOQBRNBYKPGF-SYDOKRSASA-N	641.551	3.204	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(-c4ccccc4)n(-c4ccccc4)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587297329	BLEALSPSCBGXKM-QPBKTWBUSA-N	664.667	3.490	0	1	KGAF	
CC[C@]1(C23CC4CC(CC(C4)C2)C3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310151	FXNIWPNGPVFVND-IHKZILBMSA-N	608.684	3.261	0	1	KGAF	
CC1=C(c2ccccc2)Oc2c(C(=O)O)cccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587320040	NPVASIJZZKMDDS-MJCZMCBTSA-N	696.661	3.313	0	1	KGAF	
CCOC(=O)CC[C@@]1(c2ccccc2F)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963703651	MJBPHEIQZKRYEG-BRWNIOCJSA-N	534.584	3.445	0	1	KGAF	
Nc1sc(-c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1C(=O)c1ccccc1	1772570968	RSKKOALBKRBUAX-QMEWKUSNSA-N	671.780	3.382	0	1	KGAF	
CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O	1772635166	UPLQIOOHMDDLRG-GMQQYTKMSA-N	536.717	3.145	0	1	KGAF	
Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3	1857570002	XLKQZRUVEDVWLN-INIZCTEOSA-N	559.088	3.465	0	1	KGAF	
NS(=O)(=O)c1ccc(-n2nnc(-c3nc(SCC(=O)c4ccc(F)cc4)n[nH]3)c2-c2ccccc2)cc1	1857590387	HBLHNVJAWVVDJO-UHFFFAOYSA-N	535.586	3.481	0	1	KGAF	
CC(C)(C)Nc1c(-c2ccc(N3CCOCC3)cc2)nc2c3ncn(CCN4CCOCC4)c3ncn12	1857601163	YIHORBJVNZJJJG-UHFFFAOYSA-N	504.639	3.125	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](COCc3cn(-c4ccccc4)nn3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	1857610325	QCUWUNJGOBRSNH-YFJBLVGMSA-N	892.145	3.439	0	1	KGAF	
CS(=O)(=O)c1ccc(CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cc(Cl)c(O)cc2O)cc1	1857752220	INCMMLKLIQBCIA-OAQYLSRUSA-N	514.987	3.038	0	1	KGAF	
N=C(N)c1ccc(CC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1	1857767053	HEKNEXYMJKVOGQ-SAIUNTKASA-N	683.831	3.478	0	1	KGAF	
COCC=Cc1cc(OC)c2c(c1)[C@H](CO[C@H]1O[C@H](COC(=O)C=Cc3ccc(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](c1ccc(O)c(OC)c1)O2	2356333405	QZWNUNCNLGNDHG-VDBTWVKDSA-N	710.729	3.081	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@H](CC(C)C)C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)C=CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]21	2356479313	LLZKJMREUXHIRU-WBNJRACBSA-N	647.817	3.037	0	1	KGAF	
CC(=O)OCC1=CO[C@H](OC(=O)C=C(C)C)[C@@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@@]2(O)COC(=O)CC(C)C	2356480523	HCGUNEDCTVLVNP-DXXVALNZSA-N	522.591	3.134	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2F)C(=O)N2[C@@H]1C[C@]1([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6F)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21	2356566629	NSSWCARGHFSRIQ-IZYSNDASSA-N	700.746	3.328	0	1	KGAF	
COc1cc2cc(c1)NC(=O)C[C@H](O)[C@H](C)C[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2	2356700557	AMXYRISNWVYNNP-RZVXYZNMSA-N	502.608	3.308	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(CO[C@H]2CCC[C@](O)(Cc4ccccc4)C2)C(C(=O)O)=C3C1	2356708566	UUVPTVUTLXEJKP-MMMOXGCZSA-N	636.834	3.040	0	1	KGAF	
CCC(=O)O[C@@H]1[C@H](C)C[C@]2(O)C(=O)[C@](C)(OC(C)=O)[C@@H]3[C@@H]4[C@H](C[C@H](O)[C@]3(COC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]12)C4(C)C	2356712348	ZSLMYYBJYKRANS-LTNZPPRVSA-N	628.715	3.028	0	1	KGAF	
CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@@H]1C	2356716306	JLTRPFNFKJZRBM-ULCUKZTLSA-N	598.785	3.225	0	1	KGAF	
COc1ccc(-c2oc3c(c2CC(=O)NCc2cc(=O)n(C)c(=O)n2C)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@@H](C)C3)cc1	2356767208	UJUDXUFGFZUMIX-RUQXJDCSSA-N	678.094	3.271	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356824931	HACNTTHWRIRUOC-TWEWGYGVSA-N	586.634	3.383	0	1	KGAF	
COc1ccc([C@@H]2[CH-]C(=O)c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@](O)(C5(C6=NC=NC6)CCCCC5)[C@@H](O)[C@@H]4O)c(OC4(O)CCCCC4)c3O)O2)cc1	2356874362	YVLFSJGABJJYHP-BXDBUMSVSA-N	723.752	3.028	0	1	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccco3)C1=C[C@H](C1CCCC1)O[C@@H]2C	203461960	XDLBQUXQDNVKAP-JMBULEGUSA-N	555.672	3.168	0	3	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	788123	VVXFGQJNAIQNLV-ZEQKJWHPSA-N	554.663	3.415	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@]1(C2CCCCC2)Cc2ccccc2N1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O	13586359	YMOROWYLKHYOQE-CUVVAGTFSA-N	507.578	3.298	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	26721447	QASQDGRNURIJLO-AAJYTJHQSA-N	628.726	3.121	0	1	KGAF	
Cc1cccc(NC(=O)N[C@H]2N=C(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3N(C)C2=O)c1	26825509	CNOGFXPZJZPWFQ-JOCHJYFZSA-N	506.607	3.419	0	1	KGAF	
COC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)[C@H](C)O)cc2c1	28014152	LOJBAEVYYUFSHO-CACYTEPZSA-N	673.804	3.041	0	1	KGAF	
COc1cc(Cl)cc(CN2CCC(NC(=O)COc3ccc(S(N)(=O)=O)cc3C)CC2)c1OC(C)C	39030064	IWMCULWPLNDDNK-UHFFFAOYSA-N	540.082	3.251	0	1	KGAF	in-vitro
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(O[C@@H](CC)C(=O)N(CC)CC)nc(-c3ccccc3)n2)CC1	49677850	ZMRUIPHMUHVQSL-AHWVRZQESA-N	654.765	3.214	0	1	KGAF	
O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5ccc(Br)cc5F)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O	49785052	MNQLGAJDNWPPCQ-YRIIQKNPSA-N	650.509	3.283	0	1	KGAF	
CCN(CC)CCNc1nc(NCCN(CC)CC)nc(Sc2nnc3c4ccccc4n(C)c3n2)n1	49832404	QCNWUDCOQGWYBQ-UHFFFAOYSA-N	523.715	3.360	0	1	KGAF	
CCOc1ccc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc1	82197690	AONLAAREUUJCAD-XNMGPUDCSA-N	502.615	3.467	0	1	KGAF	
CC(C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1	82235562	AFJPWRWPTFRNPP-NYMACZPPSA-N	506.647	3.116	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2[C@H](O)C[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C	95486179	LQJDEKSQQRKNEE-MQOWBCNBSA-N	514.571	3.258	0	1	KGAF	biogenic,in-vitro
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	95611398	HTGKOIRIDOBOEZ-VCVYQWHSSA-N	807.890	3.260	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2	95734983	PGLSEMLPCXRKER-ATLLOTDBSA-N	507.587	3.370	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95832854	MBBKRZVZTMIJAL-ANSQWYIGSA-N	538.645	3.357	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@@H]1CN(C)S(C)(=O)=O	95835988	JCPCFJDTVBCPKG-PMAPCBKXSA-N	572.709	3.174	0	1	KGAF	
C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2nccs2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1	96937870	RJLBFOKTIYLSNW-PHXCCWLDSA-N	635.768	3.371	0	1	KGAF	
COc1ccc(CCNc2nc(N3CCN(CCNC(=O)c4ccoc4)CC3)nc3cc(OC)c(OC)cc23)cc1	105126316	QTFGOYRWSHYUGP-UHFFFAOYSA-N	560.655	3.455	0	1	KGAF	
CN([C@H]1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O	118893608	VWJNHXYHYTTWSA-KRWDZBQOSA-N	526.688	3.142	0	1	KGAF	
O=C(O)C(=O)CC(=O)c1cccc(OCc2cccc(COc3cccc(C(=O)CC(=O)C(=O)O)c3)c2)c1	135884572	IXFKHTNHAICDTG-UHFFFAOYSA-N	518.474	3.298	0	1	KGAF	
CC(C)COC(=O)OC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O	148924988	PJWSZMHTAJWCQH-DFLSAPQXSA-N	528.598	3.258	0	1	KGAF	
O=C(O)Cc1cccc(-c2cc(CCCCCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	150566368	OTUZDNCZCGKNDT-WIFLQSRTSA-N	905.003	3.148	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C[C@@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)C1CCCCC1	169348921	XMCAETDASGAZSZ-WXVAWEFUSA-N	547.674	3.181	0	1	KGAF	
CC(C)[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@@H](C)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O	169369305	JXOFEBNJOOEXJY-UZVBCSMBSA-N	879.109	3.096	0	1	KGAF	
CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@@H]3BOCC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1	195316232	XBOFLKKONWYLEY-HMNRDNJPSA-N	610.561	3.216	0	1	KGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(=O)N3CCN(C)CC3)no2)cc1C#N	198832214	LMWRPJZHMMVPKR-XMMPIXPASA-N	500.603	3.413	0	1	KGAF	
C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC(CO)CO)nc32)cc1	220257233	CNQNKVBGHVLNCI-UHFFFAOYSA-N	580.041	3.261	0	1	KGAF	
COc1cc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)c(OC)c4)OC[C@H]23)cc(OC)c1OC(C)=O	238784923	BKLUEPLPMYEHOD-DAIISBFOSA-N	790.768	3.183	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COC(=O)Nc2ccc3[nH]ccc3c2)cc1OC	299834020	SRTZKYRCOGZMBB-LJQANCHMSA-N	505.593	3.441	0	1	KGAF	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]1)C(=O)OC2	586915217	IRWQPQPJRLGEPE-AYSLTRBKSA-N	541.626	3.398	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cccc12	586938578	WTTQORGNXXCDIZ-NRFANRHFSA-N	602.725	3.124	0	1	KGAF	
COC(=O)c1ccc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2n1	586944302	RIWFISRHAIRAFK-SFHVURJKSA-N	510.620	3.112	0	1	KGAF	
CC(C)c1ccc([C@@]2(c3cccnc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587301201	FNQMLJVNWHOVID-CBECFOCPSA-N	641.673	3.358	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2sccc2Oc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587320156	YSCAYOSLQOTIGA-WSWROVAQSA-N	620.632	3.491	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(OCc4cnc(Cl)s4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587321911	TUZQATRXYQHELQ-QYTFUOJBSA-N	670.092	3.326	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(C)c1cc(Cl)c(F)cc1N	961946181	BUCOLIIPMBVRGL-PNIUZAESSA-N	539.007	3.016	0	1	KGAF	
CCOCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1	1772619235	IUQRWIKPYXRDAP-UHFFFAOYSA-N	532.527	3.001	0	1	KGAF	
Cc1cc(N)nc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCC/C=C/CCO2	1772623016	QLDMRELKHSVKDE-NSCUHMNNSA-N	513.602	3.499	0	1	KGAF	
Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@@](C)(CO)c1cccc(-c2nnn(C)n2)c1	1772626769	YJUPCMBLSFDWAC-MHZLTWQESA-N	503.607	3.430	0	1	KGAF	
CC(C)[C@H]1CCC2=C(C(=O)OC2)[C@@H]1/C=C(\CO)C(=O)OC[C@]1(O)CC[C@H](C(C)C)[C@@H](/C=C(\CO)C(=O)OC[C@]2(O)CC[C@H](C(C)C)[C@H]3C=C(C(=O)O)COC(=O)[C@@H]32)[C@@H]1C(=O)O	1857536075	BSUKTQJHXQIJRW-UEMMTAFQSA-N	858.975	3.157	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCOCCOCCNc5cccc6c5C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O	1857542355	PKIMSAWOOAAVNA-MGBGTMOVSA-N	834.935	3.225	0	1	KGAF	
Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCNc4cccc5c4C(=O)N([C@@H]4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1	1911584121	KVPIXXSMHHXIPO-MUUNZHRXSA-N	694.793	3.478	0	1	KGAF	
CC(C)C[C@@H]1C(=O)O[C@H]([C@H](C)CCCC[C@H](C)O)C[C@H](O)[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C	2356326111	UZCOJEWMPWMEGB-DPODYPQSSA-N	532.722	3.477	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]3(C)[C@@]4(O)CC[C@]3(O)C(C)=O)C2)O[C@H](C)[C@H]1O	2356596307	GAIVQJQPALPLOP-KBSOODPLSA-N	628.759	3.231	0	1	KGAF	
CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@]2(O)COC(=O)CC(C)C	2356607025	NDHTVWHEZTVRJI-CNVJREJJSA-N	524.607	3.214	0	1	KGAF	
COc1cc(C=C(C[C@@H]2c3cc(CCO)ccc3CC[C@@H]2CO)C(=O)O[C@@H]2[C@H](OC(=O)CC[C@@H]3[C@H]4C=C[C@@H](C[C@@H]4C)[C@@H]3CCO)[C@H](O)[C@H]3O[C@@]2(O)C=C[C@@H]3NC[C@H](C)O)ccc1O	2356765453	SFRSIPHEXCQPDT-QYYFJOIGSA-N	876.053	3.465	0	1	KGAF	
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)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1	2356773314	WNRDHIDWADTLIO-NPNCSOGYSA-N	634.851	3.463	0	1	KGAF	
CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@H]2C(=O)NCCN2CCOCC2)cc1	769370	ZLEUHNVIBMIMQK-JTHBVZDNSA-N	519.415	3.194	0	1	KGAF	
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O	2133142	ICQSMOIRUNOHQP-RXYILKCJSA-N	502.571	3.040	0	1	KGAF	
COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)ccc2c1=O	3052059	XNMXUNLYRRSCDI-UHFFFAOYSA-N	535.670	3.062	0	1	KGAF	
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@H](O)[C@@H](NC)[C@H]3O)c21	14685276	BQFGJGXSYGFOCH-ICOXYRTQSA-N	507.539	3.235	0	1	KGAF	biogenic
CCOc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1	15942189	FKGSMIXRTIJXDT-LKVPNWEUSA-N	530.625	3.219	0	1	KGAF	
COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1OC	16025573	IRDJABHWJDPLTF-FUPPJEDESA-N	516.598	3.244	0	1	KGAF	biogenic
CCCCN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1	34946425	SEPMRQHFLHXBBG-QFIPXVFZSA-N	501.649	3.196	0	1	KGAF	
C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)CC1	40413723	FROGFYLCJZTDTH-IBGZPJMESA-N	505.546	3.256	0	1	KGAF	
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CCCN(C(N)=O)C1	45259220	XONCCTICAQCLTM-OARDWFSCSA-N	516.633	3.330	0	1	KGAF	
CN(Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2C)C[C@@H](O)c1ccco1	49793535	DZICLPIASSYXAA-HSZRJFAPSA-N	535.000	3.320	0	1	KGAF	
O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](OCC(F)F)C1)Nc1ccc(-n2ccccc2=O)cc1F	56834523	JMZSXCKAZAVSEQ-ROUUACIJSA-N	554.978	3.395	0	1	KGAF	
COc1ccccc1CNC(=O)c1nc(-c2ccc(F)cc2)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c1C1CC1	71281342	SOEKQCPJQWCKDC-FGZHOGPDSA-N	525.577	3.482	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@@H](C)OC(C)=O	95546300	WKJPELRXTIGDFS-ICNPROCNSA-N	790.012	3.478	0	1	KGAF	
COc1ccc([C@@H]2SCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)cc1O	95558598	NSCDZQQZZOLGPO-INIZCTEOSA-N	505.188	3.183	0	1	KGAF	
CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2cc(OC(F)F)ccc21	95605883	CMIKJDRGVKWQER-UHFFFAOYSA-N	501.538	3.028	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95611933	CPUSLIQWJPPCAC-QXAVOSLRSA-N	798.933	3.342	0	1	KGAF	
COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95717030	VHCWNMHMOJODGV-AVYPCKFXSA-N	521.412	3.237	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)CC1CC1	95754927	BEJIDMDQQCKBCC-LZJCXSABSA-N	533.666	3.117	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2	95854570	ILIYURMIYKSCIB-MFEFFIJZSA-N	605.739	3.467	0	1	KGAF	
CCOC(=O)N1CCN(CCCN2[C@H]3CC[C@H]2CC(NC(=O)c2cc4ccccc4n(C(C)C)c2=O)C3)CC1	101633627	YFJVXDKQWHEAPD-DQEYMECFSA-N	537.705	3.472	0	1	KGAF	
O=C1CC[C@@H](N2C(=O)c3cccc(OCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)c3C2=O)C(=O)N1	118428559	LVHBPJYWOSHALG-RUZDIDTESA-N	556.594	3.128	0	1	KGAF	
Cc1nc2cc(C(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6c5CCCC6)ccc4F)CC3)ccc2[nH]1	148347633	WHJNSCJCXVGDGX-UHFFFAOYSA-N	528.588	3.162	0	1	KGAF	
CC[C@@H](CC(=O)O)N(C(=O)C(=O)O)c1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1	150571495	FSLOOOOENSTQRF-JTHBVZDNSA-N	673.716	3.261	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCCn5ccnc5)CC4)CCC3)CC2)cc1	150591412	LFAYUBSWULZFEZ-OGESRWMOSA-N	694.838	3.005	0	1	KGAF	
C[C@]1(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1	169294960	QMTOBZMYQWILCD-PFXOECDISA-N	530.609	3.055	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C/c2ccc(cc2)O[C@@H]1C(C)C)N(C)C	169298806	PFSHVBJLBKINQV-PPQMGUMFSA-N	534.701	3.379	0	1	KGAF	
Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2)no1	169326861	PEKNSUNAKRRBMR-DQEYMECFSA-N	561.683	3.068	0	1	KGAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)c(O)c3)Cc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1O	238739351	QHRNWRUYAXKFRR-HMGGBNILSA-N	506.551	3.047	0	1	KGAF	
C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)C(C)(C)C=C[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O	253994841	WIIHXTZBFPAMCQ-UYFHLPNTSA-N	612.672	3.321	0	1	KGAF	
COc1cc(C(=O)NCCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	299862833	KBWPDRDLAUOCQR-UHFFFAOYSA-N	685.727	3.066	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)ccc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281295	CQFPVJXSTISMIP-RNPBDUJBSA-N	635.847	3.053	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)cc(C(F)(F)F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287945	CPFTUHMATWDAFL-RNPBDUJBSA-N	669.399	3.419	0	1	KGAF	
C[C@]1(c2ccccc2CCC(=O)OCc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307309	NVEBXIQBPQUTEQ-RTZXVCFPSA-N	698.721	3.487	0	1	KGAF	
Cc1ccccc1[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587309802	DZGDADFEMGPRSI-LMQCMXTLSA-N	612.631	3.148	0	1	KGAF	
CC1=C(C[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C(C)(C)CCC1	587311228	BNYPEVUYKPHTEY-XNBRWOLUSA-N	582.646	3.181	0	1	KGAF	
Cc1cc2cc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)oc2cc1C	587313080	AWXQGFSRQUXFSN-GYEITWLLSA-N	604.608	3.174	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(Cl)s2)(C2CCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317122	IYNKATKRBMGCTR-NROKZFBBSA-N	617.072	3.306	0	1	KGAF	
CCn1nc(C)c([C@]2(CC(=O)C(=O)OC)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1C	963173387	LJDUBSVNYWQWLP-IIBYNOLFSA-N	501.889	3.167	0	1	KGAF	
CN1CCN(Cc2cn(-c3ccccc3C(=O)NCCCCCCCn3cc(-c4cccnc4)nn3)nn2)CC1	1857588808	NOPNOYZVWMIJNN-UHFFFAOYSA-N	542.692	3.049	0	1	KGAF	
C[C@@H]1C(=O)N[C@H](Cc2cccc(Cl)c2)C(=O)NCC=Cc2ccccc2OCCNC2(CCCC2)C(=O)N1C	1857627957	UQMRORDMCABYAC-PXDATVDWSA-N	553.103	3.339	0	1	KGAF	
COc1c(O)cc2c(OC(=O)CO)c1C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@@H](OC(=N)O)[C@@H](OC)C=CC=C(C)C(=O)N2	2356395918	XGKOWRWJWKRQHX-GGUWZKQFSA-N	620.696	3.173	0	1	KGAF	
COC1=CC(=O)N(C(=O)C=C(C)C[C@H](C)CCCCCCC[C@H](C)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CNC=O)[C@H]1Cc1ccccc1	2356799867	PJQWULGGSHZIDH-NWFAWRPGSA-N	937.222	3.092	0	1	KGAF	
C[C@H](CCC(=O)N[C@H](CCS(=O)(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356873937	YKGWNUNKCNTZLA-VMNREUFFSA-N	557.750	3.241	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@@H]1CN(C)Cc1ccncc1	72136669	AIDNMMLWUKBAII-YCRNBWNJSA-N	544.699	3.296	0	3	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	4333048	PMGRGWXJSMMCLB-XCZPVHLTSA-N	560.651	3.396	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O	14954124	RFUKEYSMPSCDLJ-OMNZJWBCSA-N	596.769	3.114	0	1	KGAF	
C[C@@H]1CC[C@@H](O)[C@H]1NC(=O)[C@H](CC1CCCCC1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C	27564205	TXPVSGMNJNXNIS-ZAZHENERSA-N	585.834	3.096	0	1	KGAF	
C[C@H](NC(=O)C[C@@H]1NCCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29557012	CFKSTPUYLNWQPP-AXRGIPJOSA-N	551.691	3.336	0	1	KGAF	
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](/C=C1\CCN(Cc2ccccc2)S1(=O)=O)Cc1ccccc1	43532248	VNSSWPYSGADTOY-WHSDDDELSA-N	568.740	3.290	0	1	KGAF	
CN(Cc1ccc(-n2cnn(Cc3ccc(F)cc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	44053147	KLTWMOKKSQMGNT-MUUNZHRXSA-N	549.557	3.111	0	1	KGAF	
O=C(CN1CCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)[nH]c23)c2oc3ccccc3c12	66259285	QNETYUXEOABFPT-UHFFFAOYSA-N	581.673	3.480	0	1	KGAF	
CC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](O)[C@H](N)C2)C1	72114914	PPFBHLKNZWHBEA-OBVJZYNASA-N	525.665	3.242	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCCCN(C)C)cs1	82071290	DRMLEPQJPZJCHU-FQEVSTJZSA-N	522.693	3.019	0	1	KGAF	
CCOC(=O)N1CCC(NC(=O)[C@H](Cc2c[nH]cn2)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)CC1	82193866	GGFMYFWJEKGPEC-IBGZPJMESA-N	528.635	3.311	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCN3CCCCC3)CC[C@@H]21	95891749	IAFVJPYOGKOLFQ-JCTONOIOSA-N	540.686	3.373	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1	95900780	DFSRPXMSRAMRJF-YSDDDFLKSA-N	509.603	3.460	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1[C@@H](OC(C)=O)C[C@@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)C(C)(C)O3	95913579	QAHGMJWSJQCYKT-YZMGHGALSA-N	564.628	3.356	0	1	KGAF	biogenic,in-vitro
CC(C)C[C@H](NC(=O)CCc1cccnc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1	96928563	QPVOOGZKTIDYOJ-BVSLBCMMSA-N	535.670	3.049	0	1	KGAF	
O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@]21O3	104175645	WKUAZJHWQDLJKW-ZKNIRDGJSA-N	585.543	3.473	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC	104598902	UYMBIEANIMKRCC-SDHOMARFSA-N	565.648	3.473	0	1	KGAF	
CC[C@@H](COC)Nc1nc(N2CCC(CNC(=O)c3ccc4[nH]nnc4c3)CC2)nc2cc(OC)c(OC)cc12	105136425	GTIRYGIHFIHGMS-IBGZPJMESA-N	548.648	3.402	0	1	KGAF	
NCc1cc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)c(Cl)cn1	136542918	AHCHLVIWDBEGBQ-UHFFFAOYSA-N	516.945	3.225	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CCS(C)(=O)=O)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1	169094678	CVPZAXFLSPHUAM-DANFDKMISA-N	580.769	3.478	0	1	KGAF	
COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CC(O)(Cc2ccccc2)C1	200255778	ZDLFADPFFVWHEJ-UHFFFAOYSA-N	503.580	3.474	0	1	KGAF	
C/C=C/C=C/C=C/C(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@@H](O)/C(C)=C/C=C/CC[C@@H](C)CC)[C@@H](O)[C@H](O)[C@H]1O	255220190	ITBLPDDJTHGYAL-YCSRXTHFSA-N	856.959	3.061	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5c(I)c(C(=O)O)nn5C)nc4c3)cc2)CC1	587181601	WPPHSISFWRGWGI-UHFFFAOYSA-N	599.433	3.266	0	1	KGAF	
C[C@]1(C2CCC(C(F)(F)F)CC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291349	ZUTGWEPVOFHFAY-COUFWXGXSA-N	610.578	3.023	0	1	KGAF	
CC(C)n1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587300648	YQOQCHVZNPLLFO-NSBDNBHFSA-N	603.624	3.173	0	1	KGAF	
Nc1sc2c(c1[C@]1(c3ccc4c(c3)OCO4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCCC2	587317380	BEBKLFXCKSGJII-ULLSWLITSA-N	717.749	3.091	0	1	KGAF	
CCCCCc1ccc([C@]2(CCC(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587320064	ONPKJPFBZOESAJ-VPBDRAKDSA-N	664.704	3.389	0	1	KGAF	
COc1cccc2c1[C@]1(CC(=O)c3cc(C)cc(N)c3O1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1	587388551	DSGKOFLLEJPNPO-FPAIKOTKSA-N	774.820	3.121	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(cc3c(c2O)[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@](C)(O)[C@@H]3C(=O)OC)C(=O)c2c3c(cc(O)c21)[C@@]1(C)O[C@@H](O3)[C@H](O)[C@@H](N(C)C)[C@@H]1O	587471558	TVAOVZZFVGHKDD-KAGXFEPISA-N	964.027	3.474	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@]23F)N1	587713372	CQEWCMLETYRSPA-WKQLEXMQSA-N	608.520	3.383	0	1	KGAF	
C[C@@H]1C(=O)N(C)c2ccc(-c3nc(C(=O)N4CCN(C)CC4)nn3-c3ccccc3)cc2N1C1CCCC1	1857553650	YKCONZYYDHIFDM-HXUWFJFHSA-N	513.646	3.436	0	1	KGAF	
Cc1c(C(=O)N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857619836	RLMGTIPOPPWUDD-UHFFFAOYSA-N	521.006	3.256	0	1	KGAF	
CC(C)C[C@@H]1NCCOc2ccccc2C=CCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1857627828	IZADBTJTXUVPGM-SVBPBHIXSA-N	546.712	3.369	0	1	KGAF	
CC(C)S(=O)(=O)NC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@H]1C(=O)N2	1857742691	OBZBXMGCXLXVOT-UULVVBHTSA-N	715.870	3.251	0	1	KGAF	
COCCN1CCN(Cc2c[nH]c(=Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1	1857759089	VFMJSWFJWOEIQI-UHFFFAOYSA-N	519.629	3.241	0	1	KGAF	
COc1ccc(S(=O)(=O)N2C(=O)[C@](c3cccnc3OC)(N3CCN(c4cccnc4)C(=O)C3)c3cc(Cl)ccc32)c(OC)c1	1857765026	VYJLAQLXECJYRU-WJOKGBTCSA-N	650.113	3.484	0	1	KGAF	
CC(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	2356286397	QTWMEJZKFJLTDZ-TXKDOCKMSA-N	503.647	3.002	0	1	KGAF	
COC1=C(CO)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@@H]5N4[C@@H]3CC[C@]5(O)[C@@H]3C=CC[C@H](C)C3)[C@H]2[C@@H]1CO	2356293498	NBARSXZEHHLLFC-LHDQJZGKSA-N	537.653	3.075	0	1	KGAF	
COc1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC(=O)N4CCOCC4)[C@H](O)CC[C@@H]3[C@@]2(C)CO)c1	2356321827	XNOKYVUQDACFKD-SUEWFMIISA-N	504.624	3.047	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H]3OC(=O)[C@@H](C)CCc4ncccc4C(=O)OC[C@]4(C)O[C@@]1([C@@H](OC(=O)c1ccccc1)[C@@H]4[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@]3(C)O	2356345849	CAEARXJBKWWZOC-JVVMIHDZSA-N	929.925	3.450	0	1	KGAF	
C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4[C@@](C)(CO)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356346144	KIGVCZYFPXRACV-HUPBLHJDSA-N	506.724	3.457	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@@H]2[C@@H]3OC(=O)[C@](C)(O)[C@@H]3[C@H](OC(=O)[C@H](C)CC)C[C@@](C)(OC(C)=O)[C@@H]12	2356743411	AOCFFXVDMAKIFA-OIOJIRNGSA-N	506.592	3.033	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H](O)[C@]2(COC(C)=O)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356745373	VEFSVJGWJQPWFS-UJLRDIFCSA-N	806.987	3.031	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@H]2CCCN2C1=O	2356782215	DCVKMHYVPXIXEH-PMCSVFMGSA-N	729.919	3.268	0	1	KGAF	
CCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]([C@H](C)CC)OC(=O)[C@H]1C	2356785012	RBOUIDZVBXQNSJ-QPKSTCLXSA-N	630.827	3.335	0	1	KGAF	
CC(C)CCC[C@@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C	2356873500	ZFDXYNQSQBURHJ-PFGOPWRUSA-N	676.866	3.154	0	1	KGAF	
CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	787087	FNGLKFFHPASFIN-DNQXCXABSA-N	527.065	3.209	0	1	KGAF	
C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1nnc(S)s1	14948731	HBSLPEMCEWWBRI-XHDPSFHLSA-N	560.510	3.167	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)c[nH]2)cc1C(=O)NCCN1CCOCC1	26181803	SSTSKWKTDNGUIG-UHFFFAOYSA-N	637.701	3.059	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1CN=C(c2ccccc2F)c2ccccc2N1C	27519183	SBZYUWXWVROSHB-WMZHIEFXSA-N	557.692	3.318	0	1	KGAF	
C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1)C(C)(C)C	29129775	UFZXYWAJIIVQMJ-HHHIRMLJSA-N	614.615	3.029	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](O)c1cccc2ccccc12)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C	29482746	SQMFTZTZAKREKJ-ZHTHUIBPSA-N	591.705	3.311	0	1	KGAF	
CC(C)(C)C(=O)OCn1nnnc1-c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O	29545165	QHZHJSWWHXUNNZ-PXDATVDWSA-N	659.652	3.448	0	1	KGAF	
C[C@@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(CCOc3ccccc3C(N)=O)ccc2F)CC1	40895538	POTBWJOPLKRPJY-HXUWFJFHSA-N	519.573	3.298	0	1	KGAF	
C[C@@H]1CN(C(=O)OC2([C@H]3COC[C@@H](c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CCN1CCO	49694389	SWFHXZKVDSZTHR-AYCKEJKLSA-N	600.084	3.417	0	1	KGAF	
O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1	58631348	NYJFXELTSYMIOY-YPKYBTACSA-N	625.678	3.475	0	1	KGAF	in-vitro
CS(=O)(=O)c1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@H]3C2)c(Cl)c1	72176795	NHMANSSYHODKLI-AYOQOUSVSA-N	537.425	3.433	0	1	KGAF	
CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	82182270	CBYJZHZJKMJDDN-JTHBVZDNSA-N	500.640	3.242	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C	82236818	NNHDCVWGZLWTKI-YHYVQYDKSA-N	525.115	3.108	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccs1	95541943	GRQGOTDUULJPEJ-MFCPJOCUSA-N	804.020	3.283	0	1	KGAF	
CO[C@@H](C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1	95552673	CESJTIZZYAOPKQ-IBGZPJMESA-N	548.692	3.229	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95599604	ROXPMFGZZQEKHB-IUKKYPGJSA-N	567.108	3.411	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H]1C	95692143	ZQFWKBSGTDYKBN-HOOSLVGPSA-N	530.597	3.449	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C	95693063	WKDBULKSLWTRKP-BUEREQSYSA-N	524.662	3.453	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)CC1CC1	95853993	ZSESPCMPWYQNLJ-IXFSTUDKSA-N	521.705	3.040	0	1	KGAF	
CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1	101098138	UHPXZGGJCMUMGZ-HZCBDIJESA-N	535.732	3.289	0	1	KGAF	
COC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@@]1(C)CCCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)[C@@H](C3)C2	101543921	DZLDGEWDEICTCW-OEMJHAQHSA-N	572.646	3.484	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21	104450910	DCKWMGSPPWPPFH-RPBOFIJWSA-N	606.786	3.326	0	1	KGAF	
NC(=O)[C@H]1CCN(c2nc(N3CCC(COCCN4CCOCC4)CC3)c3c(-c4ccccc4)csc3n2)C1	146508155	ZECHRZJUMCIISZ-QHCPKHFHSA-N	550.729	3.235	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	169319404	WPCFURQHDKJTAG-UIMAKAFSSA-N	846.035	3.493	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@H]2[C@H](OC(=O)CC(C)C)[C@]2(O)C[C@@H](OC(=O)[C@H](O)[C@@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C	169332903	UJJJGMFYLRNQNB-NJIIOOSQSA-N	807.931	3.156	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(C(F)(F)F)c2)[C@@H](N)CC3)c1	199978471	XKYMEOJCQGGMAS-YADHBBJMSA-N	508.566	3.396	0	1	KGAF	
COC(=O)[C@H]1[C@@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)/C=C(\C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	257452280	JDECNKBYILMOLE-WXLQUHLTSA-N	769.841	3.105	0	1	KGAF	
CCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](C=CC(C)(C)[C@]1(O)O2)O4)O3	299807034	LJHLORJKOHOIPQ-QLGRZEFJSA-N	852.968	3.168	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1OC	299883525	RMACZRJSFHDYIQ-APTRMMRNSA-N	559.461	3.409	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)cc(Cl)c2[nH]1	587045836	SBVARYANVHXDJW-JCGRVDTESA-N	765.168	3.463	0	1	KGAF	
C[C@]1(c2cc(Cl)c(N)c(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292716	YEIICVMIQKFPGR-YCQIHQSJSA-N	653.990	3.066	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587843468	ZSQGAHQNNQJPQX-CMJOXMDJSA-N	541.439	3.252	0	1	KGAF	
Cc1ccc2nc(N3CCOCC3)c([C@@H]3N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)c(=O)n2c1	962921078	FWOWRFYJYUGIBL-JYFHCDHNSA-N	528.565	3.026	0	1	KGAF	
COc1ccc2c(c1OC)[C@@](C)(c1cnc3nncn3c1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963732958	VWFMLYIXFMNYQV-MUUNZHRXSA-N	510.554	3.462	0	1	KGAF	
CC=CC=CC=CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@@H]2OC(=O)C=CC=CC[C@@H](O)C(C)=CC=CCC[C@H](C)CC)[C@@H](O)[C@H](O)[C@H]1O	2356389132	ITBLPDDJTHGYAL-OJAKNQDHSA-N	856.959	3.061	0	1	KGAF	
CN[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@@H]1c1ccccc1)C(C)C	2356484216	MOBWQUBAQMJFGS-GIFPIDKJSA-N	540.664	3.364	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)C=C(C)C(C)C)[C@@]4(C)[C@@]5(O)CC[C@]4(O)C(C)=O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O	2356486293	MLLPVUCVZHUKDX-KOEXDYCPSA-N	764.950	3.400	0	1	KGAF	
C[C@@H]1[C@@H]2[C@@H](C[C@@]3(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@]23C)O[C@@]2(O)[C@@H](O)C(C)(C)O[C@H]12	2356510250	RQTXEZTYXQREQG-FWMWQICFSA-N	620.824	3.121	0	1	KGAF	
O=C1C=C2C[C@@H](C3=C4C[C@@H](C5=C[C@H]6C[C@@]7(OC(=O)C=C57)[C@H]5CCCN65)[C@H]5C[C@@]4(OC3=O)[C@H]3CCCN53)[C@H]3C[C@@]2(O1)[C@@H]1CCCCN13	2356552926	HYWYNBKAWUIHFN-GXPMIDPNSA-N	623.750	3.103	0	1	KGAF	
C[C@H](CO)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O	2356592867	NEMVEIWPGUHNJI-PXTPFGJHSA-N	678.684	3.132	0	1	KGAF	
Cc1cc(C)cc(C2=C3N=CC=C3CN2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H]([C@](O)(CO)OC(=O)[C@@H](C(=O)O)[C@@H](CCO)NC3CCCCC3)[C@H](O)[C@H]2O)c1	2356830586	JJWTUOPGEZSAKB-WYCGLRKVSA-N	911.958	3.202	0	1	KGAF	
O=C(O)[C@H]1[C@H](C[C@@]23CCCC[C@@H]2CCc2ccccc23)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(CC2=NCN=C2)c1	2356833150	IEYLKPWNCHQPKI-PSSAUYNXSA-N	781.859	3.363	0	1	KGAF	
O=S(=O)(N[C@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)[C@H]2CCCC[C@H]12)OCC(Cl)(Cl)Cl	38152192	ORQILLPOCQBVNP-XWLWVQCSSA-N	577.163	3.376	0	3	KGAF	
CC(C)(N)CC(=O)N[C@H](CCc1ccccc1)C(=O)NCc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	3805926	LROIAJAVXNARID-RUZDIDTESA-N	511.630	3.395	0	1	KGAF	
O=C(Oc1ccccc1)[C@@H]1C[C@]2(CO)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@@H]1c1ccco1	13493847	FWCXYHVYHGSMPI-IXLXJOPFSA-N	502.567	3.371	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12	26178614	IXSRTEYBDXVZPF-MPZGHSIBSA-N	605.695	3.133	0	1	KGAF	
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCn4ccnc4)cc(=O)oc3c2C)OC1(C)C	26727508	VZNAUHRRNFIANB-REEOSCTQSA-N	567.595	3.129	0	1	KGAF	
COc1cccc(-c2cn(-c3ccc(CCN(C)CCO[P@](=O)(O)CP(=O)(O)O)cc3)c3ncnc(N)c23)c1	26834585	BYIUYOUTTHBEGS-UHFFFAOYSA-N	575.499	3.490	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C	26949315	RMHRIQDSVYDAED-KAEAKBMOSA-N	695.817	3.463	0	1	KGAF	
Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@H]1CC(O)=NS1(=O)=O	28977699	WKMAICJDDONBOR-HCLMJZEPSA-N	706.840	3.388	0	1	KGAF	
CCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)cc(N3CCNCC3)n2)nc1C	40431183	DTNPTKBZFKHCLF-UHFFFAOYSA-N	513.624	3.201	0	1	KGAF	
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)C(=O)OCCl)O1	40684752	YLCXBPAKJIVRQX-RUVXFQJASA-N	514.949	3.114	0	1	KGAF	
COc1ccc2c(c1)OC/C=C\CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O	49708722	SHDXBRHKJBXVOE-ZMHNVDSDSA-N	616.733	3.265	0	1	KGAF	
CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCOCC1	84587229	DAYLSQDBRZBIHR-UIOOFZCWSA-N	607.674	3.352	0	1	KGAF	
CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3ccc(F)cc3)c2-c2ccccc2S1(=O)=O	95580819	FWRHQZQIJXOGKW-UHFFFAOYSA-N	541.586	3.441	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1	95810386	APMQHRQBDHMONS-ROKPMTFOSA-N	514.671	3.264	0	1	KGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1	95891987	QLGZFZUBHHPYSN-LSWJPFSZSA-N	515.632	3.093	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1	104341468	STIULSHSYPVJSA-SXOMAYOGSA-N	580.726	3.497	0	1	KGAF	
COc1cc(CN2CCOCC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1	147520008	QXOZRBMOILEYGU-QMKUDKLTSA-N	509.010	3.207	0	1	KGAF	
CC(=O)N[C@H](C(=O)NCCCC[C@H](C(N)=O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1	148969300	WDGCLYKYPJTZLA-VEEOACQBSA-N	621.804	3.393	0	1	KGAF	
C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O	150520437	DNYCCIRBKFMQGV-HQGAIJQZSA-N	892.026	3.107	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2coc(n2)[C@H]([C@@H](C)CC)NC(=O)c2csc(n2)CNC(=O)c2coc1n2	169324666	ANDYFNRLRCELKL-BMEPFDOTSA-N	500.581	3.397	0	1	KGAF	
COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)cc1	169350994	RFKZTLNYMPTTKB-XGJKGSPOSA-N	564.727	3.355	0	1	KGAF	
CCOc1ccc(CC(=O)CNCCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(F)c2)cc1	206310035	QRDHDDSDKPGPTM-PMERELPUSA-N	562.686	3.161	0	1	KGAF	
O=C1N[C@@H](Cc2ccccc2F)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	238758480	UOLOPQBMIRCCOK-SXRKUWKVSA-N	682.756	3.189	0	1	KGAF	
O=C1Nc2ccc(I)cc2[C@@]12c1c(O)nc(O)nc1Nc1[nH]nc(-c3ccccc3)c12	299867208	PXLFNERNUNZKAL-OAQYLSRUSA-N	524.278	3.226	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cc(OC)ccc3OC)C2)c1	299887926	ZQKTXJFBJSJAIA-QUURXOELSA-N	514.619	3.036	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586934270	DYMAHTAILJYWNE-DEOSSOPVSA-N	622.729	3.487	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(Br)c(F)c2[nH]1	587045068	CEBIJEJLEZKPKL-FJXLLPKBSA-N	541.491	3.477	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)ccnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205248	OGHIVTOIEDJZEM-HWIKTNENSA-N	546.628	3.288	0	1	KGAF	
C[C@@]1(c2cc(C(F)(F)F)ccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288949	MSCLHKDWURXHGK-OQTUKKHTSA-N	638.975	3.484	0	1	KGAF	
CC(C)(C)C[C@@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294942	QYXJOPUSHCYSQH-NZYLAUOXSA-N	610.631	3.367	0	1	KGAF	
Cc1cc(CN2CCC(C)CC2)c(C)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587302276	MUXFRAYRQDXOJK-QPBKTWBUSA-N	661.748	3.486	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC2(CCCCCCCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313395	VCMXWZPEQNQUCN-PXIWTEHBSA-N	570.635	3.159	0	1	KGAF	
CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587605471	CUTIABJQQAVAAH-LBNVMWSVSA-N	553.589	3.223	0	1	KGAF	
COC(=O)[C@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12NC1(CC1)Cc1ccc(Br)cc12	961314892	AYGHMZCOOUOYBN-LYZGTLIUSA-N	583.483	3.440	0	1	KGAF	
O=C(NC[C@@H](O)CO)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1	1772626057	MFLSXBLWCLOAKP-QGZVFWFLSA-N	509.925	3.062	0	1	KGAF	
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc([C@H](C)O)cc1	1857543066	SPEKXEILCYOTSL-DYJPOHNRSA-N	590.739	3.237	0	1	KGAF	
C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1	1857549243	WSBWHGADLWNJIK-QGZVFWFLSA-N	517.556	3.068	0	1	KGAF	
O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cn3cc(C4CC4)nn3)s2)s1	1857590525	YYLPOUSDMGSWJM-UHFFFAOYSA-N	523.648	3.244	0	1	KGAF	
CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCN(C)C(=O)[C@@H]3C2)c2ccc(OC)cc2n1	1857628687	DULIAOKIHPSTBZ-CFCISHIBSA-N	654.786	3.098	0	1	KGAF	
C[C@H]1COC[C@@H](C)N1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21	1857632558	MEMYGHXOLCMPKL-ZUVQJFRASA-N	523.697	3.207	0	1	KGAF	
CC=C(C)C(=O)O[C@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)C=C[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C	2356404384	MPSUNEYIVKMSKH-OALMVUHFSA-N	610.744	3.375	0	1	KGAF	
CC(=O)OC[C@]12CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@@H](O)[C@@H](OC(C)=O)[C@H]2[C@]1(C)CC[C@H](C(C)(C)O)O1	2356453812	MTUVNDNQOWCQSL-LOCWNOIKSA-N	722.913	3.014	0	1	KGAF	
CC[C@H](C)C(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(=O)c1ccoc1)[C@@H]3OC(C)=O	2356507191	XVZIBJCJWVZVHE-LSKPFDGISA-N	732.732	3.327	0	1	KGAF	
CNCN[C@H](CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](CC(Cc4ccncc4)=C(CCCO)[C@H]3C(=O)O2)CC2CCC(CC2)C12CCCC2)C(=O)N[C@@H](O)C(=O)O)C(=O)O	2356531757	LOIBHCMVSZSFLB-JKVBUYOGSA-N	826.026	3.016	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)C=C3[C@H]([C@@H](OC(C)=O)C[C@]4(C)[C@H]3CC(=O)O[C@@H]4c3ccoc3)[C@@]1(C)C2=O	2356620199	JKLCUPWPSAVXMO-IKRMEPRXSA-N	586.634	3.239	0	1	KGAF	
CCC(=O)O[C@@H]1[C@@H]2[C@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](O)[C@]2(OC(C)=O)C[C@]1(C)OCC(C)C)[C@@H]3[C@H](C(C)(C)OC(C)=O)C=C[C@@H]4OC(C)=O	2356644399	DQTXQTDQFGPFKI-BGFKKKBOSA-N	680.788	3.218	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCc1ccc(=N)[nH]c1	2356727972	VGBJIOZHXRCIDJ-GPNASLBKSA-N	588.613	3.348	0	1	KGAF	
O=C(Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)C3CCC3)C2)c1)Nc1cccc(C(=O)N2CCOCC2)c1	61942923	KKTWLYHIHWUTDX-DEOSSOPVSA-N	532.641	3.317	0	3	KGAF	
CC(C)C[C@H](NC(=O)[C@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(C)C)C(=O)N[C@H]1CCO[C@H]1O	28571054	NTZYOTXUVHBKSM-PEWLRQCJSA-N	570.712	3.169	0	1	KGAF	
CC[C@H](C)N(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccc(N)cc1	29397657	WDOZDZVUNIMRHU-OYRYQELPSA-N	602.798	3.240	0	1	KGAF	
COc1cc2c(cc1OCCN1CCN(COc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)CC1)N=C[C@@H]1CCCN1C2=O	44307215	PQJINJAKZUKDTL-GOTSBHOMSA-N	616.719	3.378	0	1	KGAF	
COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)c2cc(OC)ccc2OC)cc1	44404872	UOHKSNXTZHDXPW-VWLOTQADSA-N	532.593	3.288	0	1	KGAF	
O=C(CNC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccccc2)n1)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(F)cc1F	49777611	KNIRXXIGZAXBDR-BDYUSTAISA-N	617.609	3.412	0	1	KGAF	
C[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)n2cccc2S(=O)(=O)c2ccccc2F)cc1	64528429	LHBJAKYMCKDZJS-CYBMUJFWSA-N	540.538	3.197	0	1	KGAF	
C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C)CC(C)(C)C	82236906	AHWHAFDYTKSGKL-FGSXEWAUSA-N	507.075	3.402	0	1	KGAF	
COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95566444	LFEIONKODBOYFX-WPYKKVEZSA-N	514.554	3.003	0	1	KGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95730560	YZGVRROAGSWMNC-PNCHPQGNSA-N	507.628	3.313	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)C2=O	95833383	CVZIUKBPLPTJBW-GGUMNFRJSA-N	585.683	3.476	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H](C)CCCCO[C@H]1CN(C)C	95856090	LTGDTYHJVMKPBL-MTPWMDRRSA-N	534.742	3.324	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95861594	XCQWCPCQWMBPNF-CZBREUMFSA-N	619.737	3.476	0	1	KGAF	
CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1	95889455	RMESLOKDPTXCEQ-QFUCXCTJSA-N	505.493	3.474	0	1	KGAF	
O=C(Nc1ccccc1)[C@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5	96924003	GPOSGNHLAGTWFO-KYQXKPSKSA-N	527.665	3.428	0	1	KGAF	
COc1ccc(C2=N[C@H](c3ccc(S(N)(=O)=O)cc3)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1	100410961	SXFFNERBTMUDJT-XMMPIXPASA-N	516.583	3.223	0	1	KGAF	
O=C(O)C[C@H](NC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O)C(=O)O	114711948	WDKMYNNPJDEJRH-HIUFNZKISA-N	524.618	3.335	0	1	KGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CN4CCN(C)CC4)c3)nc2n1	139699975	JBDFYQFJKDCBJP-SFTDATJTSA-N	535.668	3.029	0	1	KGAF	
Cn1cc(-c2cc(C(=O)N3CCS(=O)(=O)CC3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O	146415596	OYHGSXRHPUHIOA-UHFFFAOYSA-N	513.522	3.475	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC	150534684	CVQBZPGFVBDMPA-LAYFWDMOSA-N	872.036	3.346	0	1	KGAF	
CO[C@H]1[C@@H]([C@H](CC(N)=O)N(C(=O)Nc2cccc(C(C)=O)c2)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)O[C@@H]2OC(C)(C)O[C@H]12	150607749	ZPTDDVUEXCCEOQ-PARWZBRDSA-N	669.728	3.278	0	1	KGAF	
COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cccc(NS(C)(=O)=O)c2F)n1	169694653	GKCIDSIFAMSUJW-LBPRGKRZSA-N	503.560	3.078	0	1	KGAF	
Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)c(F)c1)NC2=O	209488015	WOQJOOBZXXVDGR-UHFFFAOYSA-N	653.655	3.459	0	1	KGAF	
Cn1ncc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1	221717785	PZIQQHVUAHTSJN-VWLOTQADSA-N	587.559	3.457	0	1	KGAF	
CCC(=O)O[C@H]1[C@@H]2[C@H]([C@@H]3C=C(COC(C)=O)[C@@H](OC(C)=O)[C@]4(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)C[C@@]4(C3=O)[C@H]1C)C2(C)C	238776323	NSUWVJXZRLXOEN-WZUPSNSVSA-N	590.666	3.110	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)CCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	254076038	HOXRIOMQUGNMLD-LLSRPLINSA-N	924.227	3.410	0	1	KGAF	
CCOC(=O)[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)C[C@H](O)[C@]5(C)CC[C@]34C)C2(C)C)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	255272354	UXLPTJYAPVZXJE-FTQQIEKPSA-N	809.047	3.359	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@H](CN3CCNCC3)O5)ccc2OC)c1	299861388	LBIBNQBMOBKNRE-SANMLTNESA-N	570.602	3.334	0	1	KGAF	
COC(=O)c1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2c1	586933136	YCYOWYUBPDPUFO-IBGZPJMESA-N	572.688	3.377	0	1	KGAF	
Cc1cc(-n2cccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1Br	587282148	JKPGIIDCVMMHFT-NSBDNBHFSA-N	680.504	3.499	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccccc4Cl)nc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587285877	NEYVOHWGNJPAFK-NSBDNBHFSA-N	634.037	3.353	0	1	KGAF	
C[C@@H]1C[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cccc(Br)c21	587285945	KIYIQIXKYURPQZ-ORKLNTJISA-N	641.467	3.061	0	1	KGAF	
C[C@]1(c2cc3cc(Cl)ccc3o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287789	ZIQDFPDPQBJAAD-SYDOKRSASA-N	610.999	3.211	0	1	KGAF	
CN1C(=O)N(CCCC[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)[C@H]2[C@H]1N=CN2C	587341188	VOCVMPPRQONTCV-FVBVUHMPSA-N	508.550	3.382	0	1	KGAF	
COc1cccc([C@@]2(c3ccccc3CN3CCN(C)CC3)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1	961949147	HYFSSFCZVJGWAY-HKGQQODZSA-N	675.830	3.426	0	1	KGAF	
C[C@@H]1CN(c2c(C(N)=O)cnc3cc(OCC4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1	1857540503	DHURFGXSFHEOQD-QAPCUYQASA-N	557.577	3.238	0	1	KGAF	
Cc1ccccc1-c1nnc(SCc2cn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)o1	1857558464	GUPDPDNVDCLAMV-HSZRJFAPSA-N	510.530	3.387	0	1	KGAF	
CCN(CCCOc1ccc2c(N=c3cc(CC(=O)Nc4cccc(F)c4)[nH][nH]3)ncnc2c1)CCP(=O)(O)O	1911571159	SWODPWCHCAWHMC-UHFFFAOYSA-N	571.550	3.107	0	1	KGAF	
CCC1([C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@H](O)C(=O)O)C2=C3[C@H](C=C(Cc4ccncc4)CC34CCCC4)C(=O)O2)CCCC1	2356344489	KRDDQHZTYSKLAL-ZMYUBVLHSA-N	712.866	3.210	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@@H](C)C(=O)OC	2356512487	VPBKAJGDYWJODK-PHZMDKJKSA-N	583.682	3.367	0	1	KGAF	
CC1(C)C[C@@H]2C3=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]23C[C@H]1OC3=O	2356614308	PLELFXNYDKNZMT-WCDINOIFSA-N	632.835	3.479	0	1	KGAF	
CON1OC=CC=C(N)C=CC[C@H]2CC(=O)O[C@@H](C)C=C[C@@H](O)C(C)=CCc3cccc(c3C(=O)O2)O1	2356681958	BURBYQXPXNPFEE-AJSBUHFISA-N	512.559	3.358	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@@](C)([C@H]2CC(=O)OC)[C@@H]2CC[C@]4(C)C(=C2[C@H](OC(=O)C(C)C)[C@]13O)[C@H](O)C(=O)O[C@H]4c1ccoc1	2356748846	XMZGJPBRNKWASO-JJIDLLROSA-N	670.752	3.482	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2C[C@@]3(C[C@H](O)[C@@H]4C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]4(C)[C@H]13)C(=O)[C@]21CCC(=O)[C@H]2C[C@@H](OC(C)=O)[C@@H]3[C@@](C[C@H](O)[C@@H]4C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]34C)(C2)C(=O)O1	2356759874	HBLYPVGCCIWEHX-FZDDCATHSA-N	901.056	3.322	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2c(Br)[nH]c3ccc(O)cc23)NC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H](C)NC1=O)C(=O)O	2356781494	IRQKCNXTPLZHBI-VPCWABDESA-N	877.879	3.039	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@@H](NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	2356782356	DWNZUXFPSQNUTK-WVPWAMCDSA-N	930.113	3.406	0	1	KGAF	
C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356830164	JFAHLVMHOMALOB-DKVBIKLFSA-N	505.696	3.440	0	1	KGAF	
O=C1CN([C@@H](C(=O)NCCN2CCOCC2)C(c2ccccc2)c2ccccc2)C(=O)c2cc(Cl)ccc2N1	755875	RCKPMFVRKXHNBI-MUUNZHRXSA-N	547.055	3.383	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1	787427	VVGDMOYRYORDRH-NSOVKSMOSA-N	593.080	3.250	0	1	KGAF	
C[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O)N1C(=O)c2ccccc2C1=O	12655926	AHEFGUQJDOYHDF-ZDUSSCGKSA-N	516.893	3.282	0	1	KGAF	
N=C(N)c1cccc(C(=O)N[C@@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1	26736738	FYNBULMHFONNTQ-RUZDIDTESA-N	527.606	3.395	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](S(C)(=O)=O)[C@H]1c1ccccc1	29211728	MSVMHEJWZBLOTR-VVYSMVTKSA-N	619.850	3.220	0	1	KGAF	
COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(CS(=O)(=O)O)cc2)NC(=O)Cc2cccc3ccccc23)cc1	29465228	AVEOXENHJNURES-CONSDPRKSA-N	675.760	3.172	0	1	KGAF	
CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)OC(=O)[C@@H]1C	42834813	LKFYCKOJWDHZOF-XJRDRPONSA-N	627.808	3.353	0	1	KGAF	
O=C(CN1CCOCC1)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1	43119696	PQZZKQYERRCWBV-UHFFFAOYSA-N	517.561	3.318	0	1	KGAF	
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)N1CCOCC1	43553339	JVLDWNDZBIZHFW-QPKAUWPPSA-N	507.697	3.182	0	1	KGAF	biogenic
Cc1cc(NC(=O)NCCN2CC[C@H](NS(=O)(=O)c3ccc(Br)cc3)C2)c2ccccc2n1	49605068	JLWLTAHQSRGULW-SFHVURJKSA-N	532.464	3.480	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@H](OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@]12C	49733912	MUIFMBJTPUOVSS-DITIWRIVSA-N	629.744	3.017	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)cc(F)c4[nH]3)sc2C1	49766888	JEZONOMJOXBMHF-SOVGHPHASA-N	561.083	3.190	0	1	KGAF	
Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@H]3[C@@H]2[C@H]2CC[C@@H]3C2)ccc1F	53218963	KSLLJELXHJQTBA-JMJIWTKESA-N	574.656	3.288	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC	82236397	QQMGFEZRLWLBCZ-DQEYMECFSA-N	526.703	3.363	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95541644	HISBBQBOZDPJJS-FXWSUEEMSA-N	823.948	3.261	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O	95548713	NJUYCMMWSQMSBW-FZBXMSOJSA-N	789.024	3.321	0	1	KGAF	
CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@@H]1OC(=O)Nc1ccc2c(c1)OCO2	95783708	VZRWHQGTMJQWLV-MASCHLQQSA-N	683.579	3.388	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c(NC(=O)c3ccncc3)cccc2C1=O	95848531	DNKUYHDHYPGMDW-IOKPGSKQSA-N	546.624	3.415	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)Cc1ccccc1	95855377	YGKVWZPJRGNWDI-ISJBWFOZSA-N	509.647	3.404	0	1	KGAF	
COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1	95887092	VCZWBEHYTKZVKP-DKMQYJSJSA-N	573.495	3.007	0	1	KGAF	
CC(C)CCn1nc(-c2ccccc2)c(O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O	100424910	PQKZAMZNEBXXRF-UHFFFAOYSA-N	530.628	3.231	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	100829559	ZOUJKJNUAOXJGL-ZVVSRVFJSA-N	650.850	3.001	0	1	KGAF	endogenous,in-man
CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2	101679471	WIKACCNWRBUOFC-MOPDZTOJSA-N	579.157	3.067	0	1	KGAF	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c(-c2ccccc2)n1)C(=O)NCc1ccccc1	103298025	MFYDPXWMCRUSMA-BDYUSTAISA-N	506.610	3.472	0	1	KGAF	
O=C(CC1CCCCC1)N1CC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1	112940806	AJNVYCYEQWOCQG-FQEVSTJZSA-N	526.659	3.054	0	1	KGAF	
O=C(CC1CCCCC1)N1CC[C@@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1	112940809	AJNVYCYEQWOCQG-HXUWFJFHSA-N	526.659	3.054	0	1	KGAF	
Cc1c(N2CCN(Cc3cnccn3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F	116973642	OSDZSMPBICHFGX-SANMLTNESA-N	597.617	3.337	0	1	KGAF	
Cc1nc2ccc(C(=O)N3CCCN(C(=O)c4cc(Cc5n[nH]c(=O)c6c5NCCC6)ccc4F)CC3)cc2[nH]1	140532833	CMPIVLGXURZTML-UHFFFAOYSA-N	543.603	3.031	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21	165664581	BOGGISDUXXHOCD-JWNHKAHSSA-N	662.850	3.267	0	1	KGAF	
CC(C)[C@@H]1C(=O)N2CCC[C@@]2(O)[C@@H]2O[C@@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@@H]4N(C)C3)(C(C)C)CN21	169370579	SXABZWSEWJTRJP-QDUSHNIYSA-N	626.596	3.276	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O	169669498	BVFLIUGCQWUBKI-GKPWECPNSA-N	574.623	3.164	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@@H]32)c2ccc(OCCO)cc21	205054130	RLWUTHUPHYRHHM-JBYOLUDKSA-N	529.956	3.043	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)OC(C)(C)C)Oc3ccccc3)O2)c(=O)nc1O	299804616	QIBKQTXHBSUGPL-KYVPSTCUSA-N	507.480	3.234	0	1	KGAF	
C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O[C@@H]7O[C@@H](COC(=O)Nc8ccc(F)cc8F)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4C(=O)C[C@]23C)O[C@]12CC[C@@H](C)CO2	299845527	AYLZBZKYRTUYJO-ZDRXVVHJSA-N	910.014	3.156	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O)OCC	299879564	KWFZWQHDRASJBF-GXRSIYKFSA-N	502.589	3.239	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1	299882517	PWSKULLFPNUDJX-NYMACZPPSA-N	570.781	3.342	0	1	KGAF	
CNC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)S[C@]3(CO)C[C@@H]23)c2ccccc21	473179551	RWPFSPOJJRTEQY-ZHRMCQFGSA-N	531.997	3.348	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(S(=O)(=O)N(C)C)o5)nc4c3)cc2)CC1	586931620	ZRSLBVVWTWFJIP-UHFFFAOYSA-N	536.658	3.115	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc4cn[nH]c4cc3[nH]2)NC(=O)OC(C)(C)C)cc1	586932977	IBDFJKNSVGHDHW-SFHVURJKSA-N	554.677	3.466	0	1	KGAF	
Cn1c(-c2ccc(Cl)cc2)ccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287498	YDWLKVOMUMLOSH-PUJFXAHDSA-N	636.053	3.296	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(C(F)(F)F)cc(Cl)c2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288897	MDCSDSZUJRXCAB-OLWZCUMPSA-N	642.938	3.449	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CCOc2ccccc2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293155	FPDMNBCDULUZQT-SCZJZVEPSA-N	660.647	3.400	0	1	KGAF	
Cc1c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)sc2ccccc12	587320425	OXLDUVNQUIUCOX-KRIDVLDOSA-N	592.622	3.160	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@@H]4O[C@H]3n3cnc4c(N)ncnc43)n2NCc2ccccc2Br)cc1	587939453	DPBAWZRKLYIQQS-XXDFMIPPSA-N	771.522	3.412	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12C=C(C)OC(=O)/C2=C/NNc1ccc(Cl)cc1	962045074	OCNPSWOZRGAGRQ-SNQWPSBWSA-N	630.101	3.188	0	1	KGAF	
COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1	1857556236	SVYSARKLAKWRJN-QHCPKHFHSA-N	516.019	3.017	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)CC[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCCO)COC[C@@H]6C[C@@]78CCC[C@@H]7NN[C@@]4(C8)[C@@H]65)[C@@H](O)[C@@H]3O)c2c1O	2356697134	KQAKHTGRGOWWEK-WNKOAFKMSA-N	844.955	3.425	0	1	KGAF	
O=C(NC[C@@H]1OC[C@@H](N(Cc2ccc(C(=O)O)cc2)Cc2ccc(C(=O)O)cc2)[C@H]1O)Nc1ccccc1	2356698951	XBPOKDYOYOPUKN-DSNGMDLFSA-N	519.554	3.035	0	1	KGAF	
COC(=O)[C@H](OC(C)=O)[C@@H]1[C@H](C)C(=O)[C@](O)(CC2=CCC[C@@]3(C)C2=CC(=O)O[C@H]3c2ccoc2)C(=O)C1(C)C	2356803543	XFIPFZSYNNCRPH-SCZOODCQSA-N	542.581	3.187	0	1	KGAF	
CC1(C)CCC[C@@]2(C)[C@@H]3Cc4c(OS(=O)(=O)O)c(CO)c(OS(=O)(=O)O)c(O)c4[C@@]3(C)CC[C@H]12	2356849347	PVJNWKRQMGOOTK-LZCMIUFFSA-N	520.622	3.304	0	1	KGAF	
CCOC(=O)[C@]12CCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2	199244564	YFUYDBUCUGKVDM-QNLPTKCRSA-N	581.710	3.183	0	3	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	777679	WFJJVDOPMTYUIH-UKILVPOCSA-N	522.646	3.234	0	1	KGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCOCCO	4152528	WFCXKEJDSJZWGN-UNMCSNQZSA-N	507.381	3.073	0	1	KGAF	
CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	4381256	OYPOSKNVCSRIHL-LAJGZZDBSA-N	551.684	3.497	0	1	KGAF	
CC(=O)N[C@H](Cc1ccc(OCC(=O)O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1	26386836	FNQPFHDGUZQNMR-AVRWGWEMSA-N	539.629	3.133	0	1	KGAF	
CC(=O)Nc1ccc(C(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(NC(C)=O)cc2)cc1	26829325	DJFOJEILFDLBCU-VWLOTQADSA-N	526.615	3.093	0	1	KGAF	
CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](COCC(F)(F)F)[C@@H](O)[C@H](O)[C@H]2O)cc1	45253483	SMQTVQABVKKLTA-AREVGRJGSA-N	502.913	3.237	0	1	KGAF	
CCN(CC)CCNc1nc(NCCNc2ccnc3cc(Cl)ccc23)nc(N2CCOCC2)n1	45354028	YGWBWQQTAIJWOC-UHFFFAOYSA-N	500.051	3.188	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCN(Cc2ccccc2)C[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1	66077048	XGRJRTOGBWFGNN-DOUMQJFESA-N	555.723	3.093	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN	82236572	KAQPPQCHFZBYFN-PKTZIBPZSA-N	536.117	3.019	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1	85541361	IGOVYDOKSXDRRG-MMKBNWSDSA-N	710.729	3.114	0	1	KGAF	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2CCC[C@H](n3cc(C)c(=O)[nH]c3=O)C2)cc1Oc1cccc(Cl)c1	95591019	MRQUBXUZKNYFBZ-KRWDZBQOSA-N	505.980	3.325	0	1	KGAF	
CN(C(=O)[C@H](CCCCNC(=O)/C=C/c1cccnc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O	95608903	USWDPRRJNGKNQG-ZIBCGBEVSA-N	852.990	3.340	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95818844	KBGZPWAPJDTCOK-GTNJKRJXSA-N	570.687	3.303	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95826808	BFDOTTDVHCNZQH-DMPWYTOCSA-N	530.626	3.205	0	1	KGAF	
C[C@@H]1CCCCO[C@@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1	95846399	XSAPARVONWBHKR-IZXSZHORSA-N	625.810	3.174	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@H](C)O2	95846908	HWNPXKMEKYPYHZ-GGLGADRISA-N	636.816	3.066	0	1	KGAF	
CN1CCN(c2ccc(Nc3nc4c(N(C)Cc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1	96169706	OWEREPUIVDJBJZ-UHFFFAOYSA-N	534.690	3.257	0	1	KGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104335536	XPOAYFJYWURGJW-IZLXSDGUSA-N	593.725	3.019	0	1	KGAF	
Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)SC[C@H]3NC(=O)C2(NC(=O)c3cncnc3)CC2)n1	142265145	QIUGDRUGWFFHGP-LJQANCHMSA-N	551.007	3.352	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21	165595151	MURLPJMZAHJJDV-URORMMCBSA-N	650.839	3.125	0	1	KGAF	
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	169311756	OBCJDPSTAIYPLP-DFIMXKNXSA-N	524.570	3.027	0	1	KGAF	
COc1cc([C@H]2[C@H](C(=O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C	169690799	FBEAOSKQLLDCIF-RPWUZVMVSA-N	514.644	3.465	0	1	KGAF	
CC(C)(CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)c1cccc(-n2cnnn2)c1	202688818	LKAQDYLOFPPLFP-SANMLTNESA-N	511.026	3.361	0	1	KGAF	
Cn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(Cl)cc4Cl)CCCCC3)CC2)c1	223096093	LPSACPMUMBFOAE-UHFFFAOYSA-N	514.479	3.166	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C(C)C)[C@@H]3O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](c3ccccc3)OC(=O)[C@@H]2C)O[C@H](C)[C@H]1O	299841485	BCKWPVFDVOGCTM-LOUNSASFSA-N	812.051	3.319	0	1	KGAF	investigational
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21	299873811	AJEXNJNTKWCSHI-KEKPKEOLSA-N	663.882	3.304	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc([C@H](N)N=O)cc3[nH]2)NC(=O)OC(C)(C)C)cc1	586931747	CJKBFUAYONZERA-FDDCHVKYSA-N	572.692	3.314	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc(C(=O)O)ccc1O2	587303612	UTGWNCQIQOTJFI-ATDKGAGKSA-N	777.776	3.042	0	1	KGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](C(=O)OCC)(c1cnc(OC)nc1)N2C(=O)OC(C)(C)C	962706537	JLCVCPGQCRHENC-FTJBHMTQSA-N	515.538	3.082	0	1	KGAF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]34C(C(=O)O)=NN(C)c3ccccc34)c(O)c2C(=O)O1	962939886	ZVPVIXXGEZCGSM-ABBOYYHSSA-N	589.988	3.433	0	1	KGAF	
Cn1cc(C(=O)c2ccccc2C(=O)O)cc1[C@@]1(C(Cl)(Cl)Cl)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963207435	QNGPDKZTONQFQI-RPPIVITFSA-N	590.851	3.049	0	1	KGAF	
Cc1nc2ccc(Cl)cn2c1[C@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963669474	VNBHPVFFSOLNRZ-WRALFONMSA-N	504.974	3.499	0	1	KGAF	
CC(C)(C)OC(=O)NC[C@]1(c2ccccc2N)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963684203	CJKCGOJJYFYOHK-LNFMTQTQSA-N	560.651	3.151	0	1	KGAF	
O=C1C(=O)N(CCCn2cc(COc3cc(=O)oc4ccccc34)nn2)c2ccc(I)cc21	1772603658	GFEQKKKRSOZQBA-UHFFFAOYSA-N	556.316	3.188	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2ccc(F)cc2)[C@]1(C)O	1772639681	YVXNUHLPBPMNDW-RKZYIFFZSA-N	795.943	3.026	0	1	KGAF	
COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(C(F)(F)F)ccc2[nH]1	1857618178	QBRLQHMQCXXKJI-GNKBHMEESA-N	684.624	3.163	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]2OC(=O)c1cccnc1)[C@H]3OC(=O)c1ccoc1	1857748491	MJUMRTWXCVSKFO-KJXAQABYSA-N	627.643	3.446	0	1	KGAF	
CC(=C[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N1C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H]1C	2356307410	WUDOHQDGKDLFRQ-AZAHOWTPSA-N	550.096	3.057	0	1	KGAF	
COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=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	2356379770	HPKJCCRTIBWLDB-VCNMZTDLSA-N	534.734	3.208	0	1	KGAF	
CC(C)[C@H](O)CC[C@@H](C)[C@@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356608792	HYOCMBNXSGMCAY-DQFGVAGSSA-N	532.740	3.323	0	1	KGAF	
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(CO)C(=CC[C@@H]4[C@]5(C)CC[C@@H](OS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1	2356619842	VNYJXEZBENRFLV-KEMBXIRQSA-N	714.915	3.292	0	1	KGAF	
COC(=O)[C@@H]1[C@H](O)[C@]2(O)c3c(cc(OC)cc3OC)C[C@@]2(c2ccc(OC)c(O)c2)[C@H]1c1ccccc1	2356626942	QHRNWRUYAXKFRR-BZWXSFRISA-N	506.551	3.047	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1C[C@@H]2C[C@H](OC(=O)C(C)=CC(=O)O[C@H]3C[C@@H]4C[C@@H](OC(=O)C(C)=CC)[C@@H](C3)N4C)C[C@H]1N2C	2356711722	STBOAKZAIOVJKG-VLQXXEKESA-N	572.699	3.245	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@@H](C)OC(=O)CC	2356729511	ODPNKPYOFDDULA-QGICAHFQSA-N	762.002	3.297	0	1	KGAF	
C[C@@]1(CO)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@](C(=O)O)(CC[C@](O)(CO)[C@]5(C)O)CC[C@@]43C)[C@]2(C)CC[C@H]1O	2356825743	HFMJCFIKZFVFQE-ZVPPJTQDSA-N	520.707	3.264	0	1	KGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)c2ccc(NNN)cc2)[C@@H]1c1ccccc1C(F)(F)F	2356828852	ILUKUCBFRQHJBM-HSZRJFAPSA-N	561.561	3.267	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1	1333399	CZJQJWVSLXARKM-UHFFFAOYSA-N	505.618	3.140	0	3	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1ccc(F)cc1	61921735	BBSHTVGQMQYTBB-QYWGDWMGSA-N	515.445	3.489	0	3	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](C(C)C)C2=O)nn1	95601300	FZHZTMRVAKYJBO-AREMUKBSSA-N	576.119	3.418	0	3	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	4338556	HDUXFUJEURPWOW-LOSJGSFVSA-N	618.797	3.470	0	1	KGAF	
CC(C)C[C@H](N[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@H](O)N[C@@H](C)C(=O)O	13651470	IBIVKJSACNCNGT-IITNATTFSA-N	521.551	3.052	0	1	KGAF	
COc1ccc(CNc2nc(NC[C@H](C)O)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)O)nc23)cc1OC	14128182	TZNGEPFGWXQHNH-ROUUACIJSA-N	608.700	3.264	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1	27900725	IRVGSOYIZUFASQ-ZABOXFJKSA-N	698.902	3.364	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)F)NC(=O)[C@H]2CCCCN2CC1=O	38377738	CSOPQBAMSLNMTB-VOBPGFGOSA-N	655.812	3.058	0	1	KGAF	
CCC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3ccccc3)cc2)NC(=O)OCc2ccccc2)CC1	43080300	ZYINYMUUVXHVKE-MHZLTWQESA-N	579.675	3.373	0	1	KGAF	
Cc1ccc(S(=O)(=O)NCCN(CCNC(=O)Nc2ccc(Br)cc2)CCNS(=O)(=O)c2ccc(C)cc2)cc1	49852125	NRNWEALGAQUIDE-UHFFFAOYSA-N	652.637	3.446	0	1	KGAF	
Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)CN5CCNCC5)CC4)c3Cl)c2n1	49938256	JERJSCDMQAAUEA-UHFFFAOYSA-N	677.655	3.062	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)N(C)CCCN(C)C)[C@H]3C(=O)OC[C@@H]32)OCO4)cc(OC)c1O	53296774	LYNKEYMHWPBUEJ-MUWNDDQRSA-N	542.585	3.134	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1	82165075	MDNDTMZECMTERH-IZZNHLLZSA-N	536.673	3.022	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82199294	XPXGPGOZDUBXTK-FYYLOGMGSA-N	514.619	3.480	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC	82213204	KWFZWQHDRASJBF-LRSLUSHPSA-N	502.589	3.239	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC	95546540	YTGBNPLWRGBBLZ-WMFQNYIMSA-N	851.014	3.294	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95613346	LCLVBRUWZGKOPC-LPNDRJDTSA-N	760.937	3.305	0	1	KGAF	
CCCN(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95771344	ZOEMVRGQCOXOOR-VWEIPLKFSA-N	527.728	3.195	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	95771383	DRBRVKGUSIXHOZ-FUSMBFRDSA-N	539.739	3.195	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2c(C)noc2C)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95834187	PNSFUTWOPPXSCO-FUMQJTLXSA-N	615.709	3.485	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95853221	GUXLWMYCELUXAD-HIRWGAFWSA-N	635.736	3.176	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O	95860454	SZFXRUSIRBLMNX-WYEJZRMESA-N	508.619	3.348	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1	104370995	ZRQRIMLQBJYVQQ-XCZPVHLTSA-N	550.700	3.268	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1	104376197	UNUISJLXFQFOMW-CLJLJLNGSA-N	538.714	3.308	0	1	KGAF	
OCCCCOc1cc(CNc2nc3ccccc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1	137867513	CDQGWLIHAIYKAX-BIYDSLDMSA-N	519.598	3.078	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	195474630	CPBZCNMRRNNNMB-ZPLZDBFASA-N	598.630	3.086	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C)Oc2ccc(cc2)/C=C\NC1=O	238762463	QIIAHRYZRXDYGH-OECDCYQDSA-N	631.818	3.370	0	1	KGAF	
C[C@H](OC(=O)c1ccccc1)[C@]1(O)CC[C@]2(O)[C@@]3(O)[C@@H](C[C@@H](OC(=O)c4ccccc4)[C@]12C)[C@@]1(C)CC[C@H](O)CC1=C[C@H]3O	255220321	IUXDXOFLHJPUBQ-YQLCERDPSA-N	606.712	3.323	0	1	KGAF	
CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2[C@H](O)C(CI)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]231	299812527	GXBTXQSJIVYYOL-FKBRFRGQSA-N	633.523	3.476	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O	299868640	RZINQVIYBZHIHD-XIBXOALJSA-N	840.120	3.469	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	299882648	QCEQRQBPMOKQOY-DNVKUUNQSA-N	527.065	3.209	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(C[C@@H](NC(=O)OCc4ccccc4)C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587206393	LYDNILBEDSPRLN-XMMPIXPASA-N	604.645	3.084	0	1	KGAF	
C[C@@]1(c2ccc(Cl)c(Br)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283281	RNECJHHMJXCGNY-OQTUKKHTSA-N	649.874	3.227	0	1	KGAF	
C[C@]1(c2cc(Br)c(O)c(Br)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283716	VPFSNOBXMKCFEJ-YCQIHQSJSA-N	710.324	3.042	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(F)cc2)(c2ccccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290603	LHFKITWTTGJDLH-NDEKLWFNSA-N	634.584	3.118	0	1	KGAF	
C[C@H]1CSc2ccc(Br)cc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318120	GHXUJNBINUSLJE-VPEMPAKASA-N	673.534	3.296	0	1	KGAF	
Cn1cc(S(=O)(=O)N2CC[C@H]3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)nn1	1772617537	ATZTZRROXVCITC-GKVSMKOHSA-N	589.575	3.232	0	1	KGAF	
Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5nnc(O)c6ccccc56)ccc4F)CC3)n2)cc1	1857540932	OPKNMHGENLTFEX-UHFFFAOYSA-N	621.677	3.299	0	1	KGAF	
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)C[C@H](O)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@H]3CC[C@@]12C	1857627161	JQUVTWGPSHKUJJ-HJXTZUFDSA-N	638.883	3.296	0	1	KGAF	
COc1c(OCNCCC(C)C)ccc2c1O[C@@H]1c3c(-c4cccc(O)c4)cc4c(c3OC[C@@H]21)N[C@@H]1C=C[C@@]2(C(=O)O)O[C@@]1(O4)[C@H](O)[C@@H](O)[C@H]2O	2356366753	PPQJHXSFGTZOBO-JBELLQIQSA-N	704.729	3.025	0	1	KGAF	
CCCCC[C@H](C[C@@H](OC(=O)[C@@H](CNC)NC)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)OC(C)=O	2356367189	XWEUPBWNZMMKNL-DFZDUAMZSA-N	547.737	3.251	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC[C@@H]2C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@H]3C(C)C)OC[C@@H](O)[C@H]1OC(C)=O	2356428360	JJSZVBGQBLAMNL-GQYIDYRISA-N	686.799	3.241	0	1	KGAF	
CN(C)c1ccc(C(=O)N[C@@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]32CCC(=O)NCCN2CCOCC2)cc1	2356516466	YUPHCPRFPDDUPD-XLHSGLJYSA-N	528.738	3.047	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]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]2C1	2356588993	ONQHDYRCCNFVTD-NHWUFLTASA-N	664.833	3.093	0	1	KGAF	
CCC(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)O[C@H]1[C@H](C)[C@@](O)(CC)O[C@@H](C(C)C)[C@H]1C	2356637627	YPONJNWPRXCLHS-PEULMRQESA-N	500.673	3.138	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)OC(=O)[C@H](NC(=O)c2ccccc2)[C@H](C)OC1=O	2356716170	FAZZMEBXTMSOJN-YRNRXMGWSA-N	609.672	3.370	0	1	KGAF	
COC(=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)C(=O)[C@@]2(O)CC3=C4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356802121	RWNBUBZSZJCPTC-WWFXRVPWSA-N	542.581	3.021	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	66124532	CZAFVARVLMUHDY-ASHZAFPQSA-N	605.710	3.167	0	3	KGAF	
CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	777823	YYQVHFKIMPEBNM-UIOOFZCWSA-N	577.751	3.296	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	4337299	HEDIUBMICFPTMW-YSIASYRMSA-N	507.653	3.263	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CSC1(C)C	26659936	PPBAPSCFGYXEFP-RJGXRXQPSA-N	527.687	3.480	0	1	KGAF	
COC(=O)NCCCCOc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)cc1	28464618	HLCFNJUBAVMDCU-OLNQLETPSA-N	721.826	3.037	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O	28520422	QHMOOOITCZIHPY-IRGGMKSGSA-N	664.686	3.224	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1	36216323	VCTWEJIUVCJXEY-YKILCQELSA-N	613.759	3.262	0	1	KGAF	in-vivo
CCOc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1	40409890	GWVCBICTBITIQX-HSZRJFAPSA-N	519.646	3.252	0	1	KGAF	
COc1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC(=O)N4CCOCC4)[C@H](O)CC[C@H]3[C@]2(C)CO)c1	43553840	XNOKYVUQDACFKD-FZZOYGMESA-N	504.624	3.047	0	1	KGAF	biogenic
O=C(NCCN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)[C@H]1C[C@H]1c1ccccc1	72139856	SZYKHOATMDIEMC-PMACEKPBSA-N	530.410	3.491	0	1	KGAF	
Nc1cc(Cn2c(C(=O)NS(=O)(=O)c3ccc(O)cc3)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1	82158126	RSPLDWKEGKMMEZ-UHFFFAOYSA-N	549.996	3.500	0	1	KGAF	
C[C@@H]1Cc2cc(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	85729263	LHRXYBIUMYAXOQ-KLHDSHLOSA-N	560.552	3.042	0	1	KGAF	
CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc2ncsc2c1	95554394	YGHNFSQMOVWZJH-GVXSCFBNSA-N	588.752	3.454	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95822655	MHWCNAZAHRWTDB-RLSLOFABSA-N	516.683	3.404	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95834156	HPUYAVSHZWULCP-ZTEVPRNISA-N	578.670	3.373	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)C(=O)Nc1ccccc1	95850425	IYGBQUVMLPQVEK-RLSLOFABSA-N	538.645	3.436	0	1	KGAF	
C[C@@H]1CN(c2ccc(C(=O)N3CCC[C@@H]3C(N)=O)cn2)CC[C@@H]1C(=O)COc1cccc2ccccc12	96283481	UOVRUCQCDIYKSY-WNOPAQSVSA-N	500.599	3.435	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@H]([C@H]4CC[C@@H]3C4)N(CC3CCCCC3)C1=O)N2	102884862	USFZOLURMHXLJU-HRSBRNJNSA-N	548.687	3.220	0	1	KGAF	
NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(Cl)ccc12	147915101	SDHXEAXDSLDQMO-KUHUBIRLSA-N	509.340	3.442	0	1	KGAF	
COc1cc(/C=C/C(=O)N2CCN(C3=NC(=O)[C@H](c4ccccc4)O3)CC2)cc(Br)c1OC	169346482	WQHYCOMPAGIASB-SHBDEGQCSA-N	514.376	3.278	0	1	KGAF	
CCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1	217860954	KFLNXTSMXZGUQO-UHFFFAOYSA-N	549.676	3.252	0	1	KGAF	
O=c1ccn([C@@H]2O[C@H](CO[C@@H]3CCCCO3)[C@H](O[C@@H]3CCCCO3)[C@@H]2O[C@@H]2CCCCO2)c(=O)n1-c1ccccc1	254081263	YBQVRHHWTGXDDA-UGPHOEKFSA-N	572.655	3.263	0	1	KGAF	
CCOc1cc(Nc2nc(N[C@H]3CC[C@H](O)CC3)c(CC)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1	261190738	ZAKADIJGGFRWMM-SAIGFBBZSA-N	580.778	3.212	0	1	KGAF	
CCOC(=O)C1=C(Nc2ccc(C(=O)OCC)cc2)C(=O)N(c2ccc(C(=O)OCC)cc2)[C@H]1C(=O)OCC	299821697	KLMXUHXNTRDEKO-HSZRJFAPSA-N	538.553	3.248	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@@H]1NC2(CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F	299831898	JGNVPNJDZXCHDI-VBANMALSSA-N	547.458	3.449	0	1	KGAF	
CN1CCC[C@H]1COC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	299879254	KKYDWHPKYAQMEZ-UNMCSNQZSA-N	507.543	3.023	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCc1ccccc1	299883995	SIWIUEYVXBQAOB-MPFGFTFXSA-N	559.663	3.209	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	299884082	SMDRKWMUODJDQR-OPMKBBLYSA-N	526.630	3.362	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@@H]1CCO[C@H](c2nc(C(=O)NCCc3ccccc3)cs2)C1	473146953	DWODQQODGUJQCS-FBJDKSOZSA-N	569.772	3.467	0	1	KGAF	
COc1ccc(-c2ccc(O)c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587305266	DLDZAQFFROMQAS-ZRNVJYDMSA-N	644.629	3.018	0	1	KGAF	
COc1cccc(OCc2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc2OC)c1	587306638	KPXCVIWSNFTCFL-QPBKTWBUSA-N	688.682	3.233	0	1	KGAF	
CCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCCC(C)C	587310015	VPSJIUOUPLNRDG-ZRNVJYDMSA-N	652.693	3.461	0	1	KGAF	
Cc1ccsc1[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587319638	XHZZFNDDCAFRAU-URJFHPESSA-N	618.660	3.210	0	1	KGAF	
COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C(C)C	587334034	WVUKMNDPKSNMAW-UGIUHSHISA-N	923.964	3.291	0	1	KGAF	
CCCn1cc([C@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c(C(F)(F)F)n1	961957172	ZFVAAXFVDOKMEN-KMDXXIMOSA-N	557.573	3.093	0	1	KGAF	
CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@@]12NC[C@@H]1CC(=O)N(C)c3cccc2c31	963035068	WGIFWGCRZDOBNT-YCQUQGQASA-N	540.620	3.302	0	1	KGAF	
COc1ncc(-c2cc(OCCN3CCC(C(C)(C)O)CC3)c3c(c2F)COC3)cc1NS(C)(=O)=O	1857615693	BMLKNOSLTGSVMD-UHFFFAOYSA-N	523.627	3.160	0	1	KGAF	
N=c1cc(C(F)(F)F)c(-c2cc(C3(S(=O)(=O)c4ccccc4F)CC3)nc(N3CCOCC3)n2)c[nH]1	1857646570	LJVOUINFNVPQAI-UHFFFAOYSA-N	523.512	3.409	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](N)CC(C)C)C(=O)Nc1c(O)cccc1C(=O)O	2356325068	MLQHDGSFCHNUBX-CKLTXHEASA-N	540.661	3.003	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC=C2[C@H]4[C@@](C(=O)OC[C@H]5O[C@H](O)[C@@H](O)[C@H](O)[C@H]5O)(CC[C@H](C)[C@@]4(C)O)CC[C@]23C)C(C)(C)[C@@H]1O	2356378890	CBXQOLAGWKNVAH-LUFPFNQUSA-N	692.887	3.005	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O	2356388220	XAIMRQJRAHWSLF-PSTLZIQHSA-N	569.655	3.279	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)OC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC1=O	2356427318	WBSKRKWHUWMBFP-LQXCWRENSA-N	639.831	3.296	0	1	KGAF	
COC(=O)C1=C2CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]2CC[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356517786	USJADHPCIDKVQY-LSJLUBEYSA-N	690.695	3.032	0	1	KGAF	
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](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H]7CC[C@]65O[C@H]5NC(=O)C[C@@H]57)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O	2356573337	KALLBFLAZMGDIU-IDRBCVIZSA-N	763.966	3.264	0	1	KGAF	
CCOC(=O)[C@H](O)C[S@](=O)[C@@H]1CC=C(C)C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](CC(C)C)NC(=O)[C@]32C(=O)C1	2356721391	CRAYRUMRHRZANN-QCOULRHASA-N	507.693	3.086	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](C)C=CC(C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@]2(O)CCC(=O)O[C@@H]3[C@@H]([C@@H]2OC(=O)c2ccccc2)[C@@]1(O)C[C@]3(C)OC(C)=O	2356737440	RQFYCDKVNJQUSN-DXWXYQIPSA-N	802.867	3.317	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)[C@H](OC(C)=O)C1=C3[C@H](OC(C)=O)C(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@@H]12	2356742222	BWCSGOWTJYZFLM-RHPLNIOISA-N	744.787	3.493	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1	26288317	BXXKSGNCOZTWCZ-KCWCWIANSA-N	727.903	3.469	0	1	KGAF	
CCNC(=O)[C@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21	28706036	TYGYLFVJWDQRLJ-AZGAKELHSA-N	518.702	3.415	0	1	KGAF	
CC(=O)O[C@]12OC[C@@]3(C)C(=O)C=C[C@@](C)([C@H]31)[C@H]1[C@@H](O)[C@H](OC(=O)C(C)C)[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]1(C)C2=O	43617237	JIUKIVAGRWWTFK-WYJUJRFNSA-N	582.646	3.116	0	1	KGAF	
CN[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1	64726040	ICZPJFGVMHFQHA-GDKKVTFASA-N	512.654	3.219	0	1	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNS(C)(=O)=O)C(C)C)C(C)C)ccc1OC	72176618	NZHJYVJKESYWMU-FWEHEUNISA-N	615.878	3.357	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)NCC(=O)N1CCN(c2ccc(F)cc2)CC1	72180998	OKARRDRGYLKOBK-FDOOREIASA-N	647.656	3.486	0	1	KGAF	
O=C(CCN1CCCC1)Nc1cc2c3c(cc(NC(=O)CCN4CCCC4)cc3c1)C(=O)N(CCN1CCCC1)C2=O	73195981	JMCXXROBXYGHOY-UHFFFAOYSA-N	574.726	3.380	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc2ccco2)cs1	82071057	LDAWHAXPMHKTJK-SFHVURJKSA-N	502.618	3.043	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)NCc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc3)cs2)c1	82081704	VEWIZPAKTDCOMT-OAQYLSRUSA-N	508.600	3.156	0	1	KGAF	
CCCCOC(=O)N[C@H]([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@](C)(O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)C(C)(C)C	95610188	LWSXBHZIIRKOGS-JGNNJIRCSA-N	801.927	3.325	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1OC)C[C@H](C)[C@H](OC)CN(C)C2=O	95681142	QLZPZBLSBLKARK-OUDXUNEISA-N	513.635	3.286	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809214	CQTMRYBSHCQYHQ-BURCIIJTSA-N	675.812	3.408	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1	95824631	SNIGNKPVDZVDAT-JWUQWVJQSA-N	645.800	3.274	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]1CO2	95892890	CMDXATVLXHEPLP-BKULYWANSA-N	512.582	3.443	0	1	KGAF	
COc1cccc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3C4CCC(CC4)[C@@H]32)c1	102903326	RIKVJIIULMMMKZ-UGSPWLTQSA-N	586.692	3.239	0	1	KGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cc(-c4nnn[nH]4)cc(Cl)c3F)C[C@H]3C[C@H]32)c2ccccc12	148358910	POXRXCOJQCSXIG-ZLUZWTFRSA-N	535.967	3.122	0	1	KGAF	
C[C@@H]1CCCCN1CCCNC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1	205022235	ZSAQPHNDHIVGPZ-FPXKJXHESA-N	548.673	3.207	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCN1C(=O)COc2ccc(C(=O)O)cc21)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)CC(=O)NCCCn1ccnc1	206752573	YDUCAOCKDMXEPY-ADFXPUFESA-N	829.996	3.368	0	1	KGAF	
CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1	218803230	CMOMRJRZUHWKBP-DEOSSOPVSA-N	602.581	3.425	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)[C@H]3O	238774741	YATPLBAZZHVBDF-NNTMNUMBSA-N	552.620	3.459	0	1	KGAF	
CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	299849890	WTMIQYZNBXAOLE-YUMJDLDLSA-N	664.877	3.327	0	1	KGAF	
CCN(C(=O)[C@H]1C(=O)N(C)c2cccc(Cl)c2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3)c1ccccc1	587291267	OASPFRBCTFUGFG-BHXSQRRZSA-N	773.191	3.091	0	1	KGAF	
Cc1ccc(-c2nn3ccnc(Cl)c3c2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587291844	SVBRBLPNFIBUEH-SUHCTUESSA-N	688.089	3.309	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(C(F)(F)F)cc2I)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292922	ILTBIKSVFPJPOW-ABPSVTMWSA-N	716.399	3.261	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OCc4ccccc4F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587294571	OPGGLHJQCKFXIN-XJSBJYOESA-N	646.620	3.355	0	1	KGAF	
Cc1ccc([C@@]2(Cc3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587295114	SGGJLZCTYGEYMX-NVGCTPTOSA-N	644.648	3.482	0	1	KGAF	
COc1cccc(-c2nn(C(C)(C)C)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587298556	MJGASEPAMRDBOU-OPDUNPQNSA-N	674.703	3.264	0	1	KGAF	
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	618005701	MYEJFUXQJGHEQK-ZFTNJUTQSA-N	530.658	3.014	0	1	KGAF	
COC(=O)c1cc2c(nc1C)Oc1ccccc1[C@]21c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961947599	DNJUQRPAQKVNGV-AZRGUZCDSA-N	620.662	3.266	0	1	KGAF	
CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1C(=O)OC)NCC1(CCOCC1)c1ccc(OC)c(OC)c13	963188048	MRRXXUOIUXZAEY-PHEMZNROSA-N	516.635	3.371	0	1	KGAF	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@@]5(CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)N[C@H](C(=O)O)Cc1ccc(O)c(C)c15	963488941	GZNIYJIPGXFLEU-BEENWZFDSA-N	581.706	3.292	0	1	KGAF	
NCCOCCOCCNCCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)CCc2ccc(O)cc2)C2CC2)cc1	1772631965	STGUXCIJTCFJNP-UMSFTDKQSA-N	618.775	3.334	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=O)[C@H](OC)[C@@H](O[C@@H]2C[C@@H]3C[C@H](OC(=O)CCC)[C@]4(O)C(=O)O[C@@H](C[C@H](O)[C@@H]5C[C@H](C)[C@H](CC=CC=C[C@H](C)C[C@H](C2)O3)O5)[C@H]4O)O[C@H]1C	1857743636	KIWWVCGNBUPTFW-AMBXZHQASA-N	794.932	3.166	0	1	KGAF	
O=C1CC[C@@H](N2Cc3c(OCc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)cccc3C2=O)C(=O)N1	1911577177	JSLQVZMJYVNDOU-HHHXNRCGSA-N	542.611	3.488	0	1	KGAF	
CNCN[C@](O)(CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](C=C(Cc4ccncc4)C4(CCCC4)[C@@H]3CCCCCC13CCCC3)C(=O)O2)C(=O)N[C@H](O)C(=O)O)C(=O)O	2356292796	JGOPEDJVDMFVCO-JTJHYGSUSA-N	811.999	3.118	0	1	KGAF	
CO[C@@H]1[C@@H](O[C@@H]2C[C@H]3CC[C@H](C)[C@H](O)C[C@](C)(C=CC=CBr)OC(=O)C[C@@](O)(C2)O3)O[C@@H](C)[C@@H](OC)[C@H]1OC	2356378976	DFEWAMGJQBKMLJ-MDXHCSNCSA-N	621.562	3.367	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@H](O)C[C@@]2(C)[C@@H]4C[C@H](O)[C@H]3C1(C)C	2356552251	KILZIJKCZIGLFJ-YGACCJGESA-N	664.877	3.471	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](OC(C)=O)[C@H](C)O[C@H](Oc3c(C(C)C)ccc(C)c3O)[C@@H]2OC(=O)C(C)=CC)[C@@H](O)[C@@H]1O	2356585499	RQUPIDWROZESMI-FQTXFFIOSA-N	664.745	3.487	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2C[C@@]3(C[C@H](O)[C@@H]4C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]4(C)[C@H]13)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23C[C@H](O)[C@@H]4C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]4(C)[C@H]2[C@H](OC(C)=O)C[C@H]1C3	2356759876	HBLYPVGCCIWEHX-STZVPGFNSA-N	901.056	3.322	0	1	KGAF	
COC(=O)C1=C[C@H]2[C@H]3CC=C[C@@H]([C@@H]1CC(=O)O)[C@H]2O[C@@]12O[C@@](CC[C@@H]1O)(COCCC3)[C@@]13OC(CCCO)=c4[nH]c([C@H](C)C5CCCCC5)cc4=C1CC[C@@]2(O)[C@@H]3O	2356778595	YVZKDHKVWZSGJY-RBYDSZJQSA-N	807.978	3.213	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)S(C)(=O)=O	72139431	CMHMYLCTORARHT-WJONJSRFSA-N	572.606	3.461	0	3	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc2cnnn2CCCC1=O	95566560	GHLJLHKVBJDFKH-TYBLODHISA-N	551.648	3.154	0	3	KGAF	
O=c1nc(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2n(Cc3ccc(F)cc3)[nH]nc1-2	103743663	MHYKOKPIWZUPEO-UHFFFAOYSA-N	536.511	3.241	0	3	KGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	769640	LXDHHPDQDDYPSA-ANJVHQHFSA-N	529.435	3.353	0	1	KGAF	
CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@@H](Oc2ccccc2)[C@@H]1c1ccc(O)c(OC)c1	1660584	FWCLBJMXRRMPGA-DQEYMECFSA-N	505.527	3.434	0	1	KGAF	
CCCCc1nc(C)c(CC(=O)N2CCOCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	1890623	FGMTYUVVFDDGAY-UHFFFAOYSA-N	527.629	3.191	0	1	KGAF	
COc1ccc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc1OC	4500294	XOLQTBDIRPKGBM-KAYWLYCHSA-N	575.662	3.475	0	1	KGAF	
COc1cc(CSC[C@H](NC(C)=O)C(=O)O)cc2c1-c1c(O)c3c(c(O)c1C2)[C@H](OC)CCC3=O	13430846	XSTMCEQPHBSFEK-DOTOQJQBSA-N	501.557	3.164	0	1	KGAF	biogenic,in-vitro
NCC1CCC(C(=O)N[C@H](Cc2ccc(Oc3ncccn3)cc2)C(=O)Nc2cccc(C(=O)O)c2)CC1	26294128	DPPAJPSBFDNXML-ZSHKSDETSA-N	517.586	3.398	0	1	KGAF	
C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl	28527747	NKXHLTPOYVGFQY-LIRRHRJNSA-N	594.448	3.120	0	1	KGAF	
CN(c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(CCC(=O)O)cc1	40950855	JOGPAHVMRGIBSE-IBGZPJMESA-N	508.902	3.434	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(Cc2cccc(O)c2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49793621	BCXYBIDGGPELSN-LFGITCQGSA-N	637.822	3.174	0	1	KGAF	
Cc1ccc(C(=O)Nc2ccc(-n3cnn(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)c3=O)cc2)cc1	72177170	SRJKYEUAFXUPRC-MHZLTWQESA-N	531.523	3.052	0	1	KGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1	82193065	AQZJHSUNYUDUMU-UIOOFZCWSA-N	509.647	3.268	0	1	KGAF	
O=C(OCc1cn(Cc2ccccc2)nn1)c1cccc(C(=O)OCc2cn(Cc3ccccc3)nn2)n1	84724082	ZNHJDCQDALYCQG-UHFFFAOYSA-N	509.526	3.075	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCC(F)(F)c2ccccc21)C1CCCCC1	95594876	VHNBFMMDAIXLPT-KXTXBCJOSA-N	559.702	3.078	0	1	KGAF	
CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4ccc(Cl)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1	95606562	ZDVSHJWSTCMOKO-NPHOHLEASA-N	770.250	3.106	0	1	KGAF	
O=C(CN1[C@@H](COc2ccccc2)[C@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2cccc(I)c2)S1(=O)=O)Nc1nccs1	95609601	KVNMMQYWUYFLTJ-KGKLHAENSA-N	750.637	3.366	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95754302	XZPJZQRXIJDAIW-UDCNLSRBSA-N	599.710	3.405	0	1	KGAF	
Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)[C@H](CC(=O)O)NC(=O)Cc3ccccc3)C2)cc1	103266058	HAQDQKGZJSHMBY-IGKIAQTJSA-N	585.661	3.306	0	1	KGAF	
CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1	104330328	VDVHBDNGTRFYEB-IZLXSDGUSA-N	593.725	3.019	0	1	KGAF	
COc1cccc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC	104480735	PXSVJUFWRLUXRX-IZZNHLLZSA-N	561.635	3.433	0	1	KGAF	
Cc1c(N2CCN[C@H](c3ccccc3)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	116976433	ADEOHPQTUJXQAG-SVBPBHIXSA-N	531.607	3.496	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)C1	118804070	UZQKOMLXZWMLBI-UHFFFAOYSA-N	520.519	3.468	0	1	KGAF	
CCCCCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1	169317366	RIYUIUNKMCLGDL-AVPDKWJSSA-N	521.507	3.214	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCC1	169320612	CCRXOGOQFWDYFL-XVHTWCIUSA-N	790.012	3.039	0	1	KGAF	
O=C(Cn1cc(-c2cnc(NC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1)NC1CC1	169326302	GKHOYEPUXSRJOP-JOCHJYFZSA-N	584.724	3.155	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H]3C[C@@](O)([C@H](C)OC(=O)CCC/C=C\CCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2	169371900	ALOWSUHQHSCKDF-YYPWBQJXSA-N	783.912	3.228	0	1	KGAF	
[C-]#[N+]c1ccc(-c2noc3c(Cl)c4c(nc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)cc1F	202894711	NXCNASGAEQGJFI-ZJNREGCTSA-N	524.896	3.124	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccc3c(c2)OCO3)[C@H](C)[C@@H](O)[C@]1(C)O	299813520	FUUZGIVUXCOWIA-ZAQKDQPYSA-N	971.265	3.376	0	1	KGAF	
CC1=C[C@@H](OC(=O)CCNC(=O)CNC(=O)OCc2ccccc2)C(=O)C=CC=Cc2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O	299813657	IJGFLMIZMMZFQF-HMHUJHDJSA-N	772.924	3.360	0	1	KGAF	
C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](COC(=O)Nc7ccccc7F)[C@@H](O[C@@H]7O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4C(=O)C[C@]23C)O[C@]12CC[C@@H](C)CO2	299845880	JXTZPVUZLNJZPG-UOMKWAJKSA-N	892.024	3.017	0	1	KGAF	
CC(C)c1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)CNC4CCOCC4)cc13)N(C)S(=O)(=O)CC2	299854122	UOQCRDNYVUQPQD-XCZPVHLTSA-N	568.740	3.015	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)[C@@H](C)O)cc1	586933988	AJVPYQKZIVNQDR-PEBXRYMYSA-N	551.046	3.426	0	1	KGAF	
C[C@]1(c2ccc(SCC(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289715	GPSHUFGQDFFNAZ-VYXARDAWSA-N	650.624	3.466	0	1	KGAF	
CC(C)CSc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587314471	KZAIZAZFTIORCU-JQEKMVKZSA-N	610.681	3.385	0	1	KGAF	
C[C@]1(c2cccc(-c3cccc(C(=O)O)c3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318298	JIXTZZHAQMPUDT-KQIFFABSSA-N	656.640	3.177	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587555406	KWPJYIKMVRLDIF-CEHNLEJQSA-N	908.930	3.327	0	1	KGAF	
COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1	1857596562	BIGIOGZXGNXUFF-GVUKDKGQSA-N	685.517	3.451	0	1	KGAF	
N=c1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4nnc(O)c5ccccc45)ccc2F)C3)c[nH]1	1857600379	JZCAEMQAGFOICW-UHFFFAOYSA-N	592.635	3.365	0	1	KGAF	
CCCCO[C@H]1O[C@H](COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCC	1857621997	IAWQYZKYGRNTRW-RBGNQLOMSA-N	718.834	3.387	0	1	KGAF	
CN1CCN(Cc2cn(CC(=O)N3CCOCC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1	1857635319	KSDJEFBPBCSCLA-UHFFFAOYSA-N	573.767	3.258	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC2CCCCC2)C=C[C@@H]1CNC	2356374015	MAZCBFJCYYJMOK-YKDOGGMWSA-N	514.711	3.483	0	1	KGAF	
COc1cc2c(c(OC)c1)[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@@]1(c1ccc(OC)c(OC)c1)C2	2356507249	RFZDMRXQEZZIKZ-DELDIVOTSA-N	533.621	3.265	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@@H]5[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	2356543165	LWBFDADHSVYUPS-DBHISWMISA-N	738.956	3.242	0	1	KGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356562169	PNKTURYHNRSHPZ-QPJMDFGTSA-N	572.651	3.448	0	1	KGAF	
N[C@@H]1CCC[C@]1(c1ccccc1)[C@@H]1C(CCO)=C[C@]2(C(=O)O)[C@@H]1c1cc(O)c(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc1N2C(=O)C=Cc1ccc(O)c([C@H]2CC[C@@H](CNc3ccc[nH]3)c3nc[nH]c32)c1	2356777200	PGQFUBVVOXFCKG-XCIXOISCSA-N	975.065	3.124	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H]1[C@@H](C(=O)O)C=C[C@@H]1C1=CCNC(N)=C1	2356823269	GKOOPERPTJKTBA-CRTDXABBSA-N	709.837	3.127	0	1	KGAF	
Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O	8830530	CYGFKJCPIASROP-UHFFFAOYSA-N	510.506	3.025	0	3	KGAF	
CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)OCc1ccccc1	6003431	DFSIACYJONKASS-ISKFKSNPSA-N	511.619	3.123	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](OC(=O)Cc2ccccc2)[C@@H](N)Cc2ccccc2)CSC1(C)C	26652753	QXSAOMZAHBYZLV-OEMFJLHTSA-N	511.688	3.306	0	1	KGAF	
C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(O)cc2S(=O)(=O)c2ccc(Cl)cc2)cc1	28528939	MOBFHSCFTJTLNA-AWEZNQCLSA-N	530.045	3.321	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1	28643502	DSSRDKSTBVHGIK-NLPWIYRPSA-N	574.763	3.453	0	1	KGAF	
CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	29551177	OEXZXTUGINCGCT-FSSWDIPSSA-N	555.619	3.406	0	1	KGAF	
CCn1c(=O)n(C/C=C/COc2ccc(C(=O)O)cc2)c(=O)n(C(c2ccccc2)c2ccccc2)c1=O	36310654	KRYRYQRKHMRVEY-MDZDMXLPSA-N	513.550	3.163	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1	43322584	FYGQEHBLVRFZSS-XHLRUVNVSA-N	608.732	3.298	0	1	KGAF	
CCOC(=O)[C@H]1[C@@H](OC(C)=O)[C@@H]2[C@@]3(C)C=CC(=O)[C@@](C)(C(=O)OC)C3=CC(=O)[C@@]2(C)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]13C	49872453	CHLBLTXSJZBUDN-SVTSIJKFSA-N	580.630	3.492	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5OC[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1	72173130	RHUKGYYPSNYVHT-OGQCEUPSSA-N	549.532	3.195	0	1	KGAF	
CN1[C@H]2CC[C@@H]1CC(Oc1nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc(N3CCOCC3)n1)C2	72177842	LAOASXUCQVXLAY-VSGJHWFKSA-N	558.643	3.122	0	1	KGAF	
CN(c1ccccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O	73390745	HEBHVXJRMDQONJ-UHFFFAOYSA-N	533.658	3.200	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82236846	PFJWMCGAFRNBTQ-PKTZIBPZSA-N	537.126	3.253	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95855685	YBTWCXCZWYRYBW-AXHZCLLHSA-N	502.656	3.475	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95856796	WSGLXHVFEUNDNP-BKCZMFJTSA-N	549.672	3.342	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95872792	NRKUZRFIJSCRHL-ISJBWFOZSA-N	579.723	3.257	0	1	KGAF	
COC(=O)CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	96906582	GJIPUOVMCCRVJQ-HYVGBNOBSA-N	518.559	3.324	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2c(F)cccc2Cl)CC1	104286787	HMAGGRRZKBFVIG-ZCYQVOJMSA-N	502.034	3.391	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1	104344667	XBXCOOJDXGUEQW-NSOVKSMOSA-N	607.752	3.472	0	1	KGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	104497802	FINFDPDQNLHAAA-IXDWGBGWSA-N	539.673	3.055	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3ccc4[nH]nnc4c3)nc(NCCCOC(C)C)c2cc1OC	105113176	IINYLWPQAFHVFH-UHFFFAOYSA-N	536.637	3.354	0	1	KGAF	
C[C@H](n1nnnc1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	137173994	UXMTUWJSIYCJBD-AVRWGWEMSA-N	577.562	3.075	0	1	KGAF	
CC(C)=CCc1cc(C(=O)OC[C@H]2CCN3CCC[C@@H]23)cc(CC=C(C)C)c1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	205746450	DAFPNYIDCGNPKO-RDPLUHNXSA-N	529.674	3.163	0	1	KGAF	
CN1CCC[C@H]1C(=O)N1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ncn4C)cc2C(F)(F)F)CC1	205775586	VZIIZGWZMUIFAB-IBGZPJMESA-N	542.566	3.417	0	1	KGAF	
COc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CC3)C2)c(Cl)c1	211080504	ZPOFUECDFORWNJ-APWZRJJASA-N	625.904	3.293	0	1	KGAF	
C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C	255209263	FINYNECBRYBQJR-FOSYZVTCSA-N	659.817	3.132	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1)C(=O)c1ccccc1	299886577	XKBCVGUBPGOTJX-KWXIBIRDSA-N	521.658	3.175	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2c1	587135650	LDOAHUCICUGMBJ-UHFFFAOYSA-N	526.518	3.268	0	1	KGAF	
CC[C@@]1(c2cc(F)cc(Br)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293505	ISFZSXXSQVAEQF-CTQXOZRDSA-N	647.446	3.103	0	1	KGAF	
COc1cc(OCc2ccccc2)cc(OC)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305336	DNNOCAUIJHPJJL-FKHDBAIDSA-N	688.682	3.233	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1ccc(C=O)cc1OC	587308774	ULAWSUWSOUPPIP-VVUPHFFYSA-N	716.692	3.046	0	1	KGAF	
CCOC(=O)c1ccc([C@]2(C(F)(F)F)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)s1	962040517	CAQBAUWSVMBAIG-VPYPWEPUSA-N	603.619	3.422	0	1	KGAF	
CC(C)(C)OC(=O)N1CC2(C1)[C@]1(CCS2(=O)=O)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C	963061323	AUQQVHUTIGIBAG-WURXVLGASA-N	605.710	3.169	0	1	KGAF	
CCCCC(=O)N=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c(O)n1	1772598527	MBBSZXKOJYKWLS-NIXPZYHOSA-N	612.592	3.326	0	1	KGAF	
COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCOCC5)nn4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857589474	VUZIKMDBCRTJST-UHFFFAOYSA-N	610.647	3.465	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@]5(CO3)[C@H](CC[C@@H]3[C@H]5CC[C@@H]5C(C)(C)[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@@]53C)[C@]24C)O[C@H](C)[C@H](O)[C@@H]1OC(C)=O	2356370459	AICJONNKRALLJR-HGNBQHRHSA-N	981.183	3.164	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@]5(C)C[C@@H](C(C)(C)O)CO5)[C@H](O)C[C@@]2(C)[C@@H]4C[C@H](O)[C@H]3C1(C)C	2356387531	XPBUEULCWJLDSZ-LORRZLJOSA-N	664.877	3.328	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)C=Cc4ccc(O)cc4)O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@H](O)[C@@H]3OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)ccc1O	2356503934	ZEQORUCQVCNBHD-UGJMVODOSA-N	998.940	3.063	0	1	KGAF	
CCC(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)O[C@H]1[C@H](C)[C@](O)(CC)O[C@@H](C(C)C)[C@H]1C	2356637629	YPONJNWPRXCLHS-XQLVQCJISA-N	500.673	3.138	0	1	KGAF	
COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C3CCCC3)O[C@@H]2C)N(Cc2ccco2)C1=O	203461859	SYSWKRNQIODJAF-NPDDUZGJSA-N	502.608	3.192	0	3	KGAF	
CC(C)[C@@H]1C(=O)N2CCC[C@]2(O)[C@H]2O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)CN12	26379979	SXABZWSEWJTRJP-NVGPEGARSA-N	626.596	3.276	0	1	KGAF	
CCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCC	28635912	GHFOJPSXTPLQPI-UHFFFAOYSA-N	571.000	3.204	0	1	KGAF	
COC(=O)c1ccc2oc(C(=O)[C@@H](Cc3ccccc3)NC(=O)Cn3c(-c4cccc(F)c4)ncc(N)c3=O)nc2c1	28756428	XTLKGPCVQYOEJO-HSZRJFAPSA-N	569.549	3.170	0	1	KGAF	
CS(=O)(=O)c1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)cc1	29133139	QIIUVDKEXPAARX-MHZLTWQESA-N	565.132	3.487	0	1	KGAF	
NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)Cc2cccs2)CC1	36284870	YOTZKWUXYMZEMJ-XMMPIXPASA-N	603.576	3.034	0	1	KGAF	
COc1ccc2nc(NC(=O)[C@@H](CC3CCCC3)c3ccc(S(=O)(=O)NCC(=O)O)cc3)sc2n1	45290299	YKLGWSWDUMWHGE-KRWDZBQOSA-N	518.617	3.365	0	1	KGAF	
C[C@H](NC(=O)CN(c1nc(Cl)nc2c1ncn2[C@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1	64549282	RZHJSMUEVGCQCP-OXJNMPFZSA-N	512.998	3.396	0	1	KGAF	
CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CC(N2CCN(S(=O)(=O)N(C)C)CC2)C1	66097221	FFVBKVOXUHYWLQ-RBISFHTESA-N	612.599	3.157	0	1	KGAF	
COc1cc2nc(NCCCCNC(=O)c3ccoc3)nc(NCCCN3CCCC3=O)c2cc1OC	82118470	NBWSKELNNIAQNR-UHFFFAOYSA-N	510.595	3.287	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC)OCC	82209491	XPEUQJYNKGSYBI-UVUJQTEASA-N	504.605	3.342	0	1	KGAF	
CC(C)(C)OC(=O)NCCN1CC[C@@H](N2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc4c(c3)OCO4)C2=O)C1	84635150	BERHFSZICXPHDW-ZMKXSNQSSA-N	587.677	3.181	0	1	KGAF	
CSCC[C@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CCCCCCNC1=O)C2=O	95608020	WJJUVGVTGRRHFV-GJXDWMKPSA-N	786.012	3.496	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cccc(F)c1)[C@@H](C)CO2	95680884	ISFOGKPYLKSTDN-XHNVNVPESA-N	501.599	3.417	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@H](OC)CN(C)C2=O	95693563	KGYIFIZLZVXLPC-OSWQYVSFSA-N	501.599	3.417	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95853828	SAZGMMZFLXOKSB-ASHZAFPQSA-N	546.624	3.384	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95855811	BUDNDDODQLXQHW-MVYHEMRASA-N	599.710	3.405	0	1	KGAF	
Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21	95886052	XDAOMJCUEDECLD-ZZXHUEHTSA-N	556.725	3.164	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)N[C@H](CC(N)=O)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)N(C(=O)Nc1ccccc1C)c1ccco1	103286043	WISRUCBKHFSEIT-QVPUIDIOSA-N	572.659	3.293	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104607194	USGDJBGBUFXYIO-AQHOXQCLSA-N	548.636	3.232	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	164273229	LAOBYPYGOYNLSZ-VZOMMJHDSA-N	677.799	3.347	0	1	KGAF	
CS(=O)(=O)N[C@@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1	168801282	YJXFIUSAXFKMAV-HXUWFJFHSA-N	501.697	3.274	0	1	KGAF	
COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1Br	169310125	HZMWOBKENUFMCQ-YPGSJGTKSA-N	623.191	3.178	0	1	KGAF	
NC(=O)C12C[C@@H]3C[C@@H](CC(NC(=O)CN4CCCN(c5c(Cl)cc(Cl)cc5Cl)S4(=O)=O)(C3)C1)C2	169353903	ICWXHBYNGUWUCV-NAZSJPOASA-N	549.908	3.344	0	1	KGAF	
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	169689968	VLTALBNDTZYDIK-IAWGUMCBSA-N	512.994	3.231	0	1	KGAF	
COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cccc(NS(C)(=O)=O)c2F)n1	169694689	OMFUVCBTRDTPKX-ZDUSSCGKSA-N	519.603	3.498	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(I)cc2)CC1)C(=O)C(=O)NC1CC1	169702099	NILSEPPHIUAUFQ-PUHATCMVSA-N	712.006	3.162	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C	169713258	OBRHZWCYAVPXND-NSIUKQDOSA-N	837.028	3.388	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C	169713295	URGZJJZACMROIV-IJLQJTNDSA-N	826.045	3.434	0	1	KGAF	
Cn1cc(-c2cc3c(-c4ccc(Br)c(N5CCN(CCS(C)(=O)=O)C(C)(C)C5)n4)n[nH]c3cn2)cn1	205252223	BNXCQJKCLBQCJW-UHFFFAOYSA-N	573.521	3.128	0	1	KGAF	
COc1cc(CN(C[C@@H]2C[C@H]2C(=O)O)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O	224871194	PUCOVLPZXCAODS-YFXJRYMSSA-N	522.598	3.442	0	1	KGAF	
O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)[C@H]1Cc1ccc(O)cc1	299886775	XTJIQLPOHQLMNY-AIGMYPEUSA-N	567.086	3.225	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cnncc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586914828	YOIKLXKAHJNNLW-SFPQLRNCSA-N	570.731	3.258	0	1	KGAF	
COCOc1ccccc1[C@@]1(c2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287833	ZNTGCATVFSCMCW-NVGCTPTOSA-N	693.101	3.476	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc4c(c2)OCCO4)(c2c(F)cccc2Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289179	LWUDMUAZVIEDMB-PLCXQKLYSA-N	709.075	3.403	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OCc4ccccc4)c(Cl)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291469	OYKRDELRHMXVIX-YOPJJWGNSA-N	664.063	3.265	0	1	KGAF	
C[C@@]1(c2ccc(-c3cccc(C(=O)O)c3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587321715	UNUROEOWIDQWTK-JLJSDRHTSA-N	656.640	3.177	0	1	KGAF	
CN1C(=O)N(CCCC[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)[C@H]2[C@H]1N=CN2C	587341190	VOCVMPPRQONTCV-FVJFVQOASA-N	508.550	3.382	0	1	KGAF	
COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587517668	RUDJLELPDKVIHH-NGQVCNFZSA-N	547.608	3.387	0	1	KGAF	
CCN1C=C(C(=O)NCCC(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3	587769816	ORHOKFLSJQWPQC-SHZVTRLKSA-N	546.393	3.409	0	1	KGAF	
CN1c2ccccc2[C@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)[C@@H](C(=O)Nc2ccc(F)cc2)S1(=O)=O	962978024	QEDQDWOYUCHCFS-QRJOEMBSSA-N	565.957	3.387	0	1	KGAF	
COC(=O)CCNC(=O)c1c(O)nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c1=O	1772585275	QYSVEKWFAFLDKW-UHFFFAOYSA-N	514.966	3.474	0	1	KGAF	
COc1nc(N)nc2c1ncn2CC[C@H](CO)CO[P@](=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1	1772607832	LZLCXDSKFUTMSB-URODLICHSA-N	584.570	3.341	0	1	KGAF	
CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(N4CCS(=O)(=O)CC4)ccc3s1)CCNC2	1857592800	MRAOIHKCBYRYDH-UHFFFAOYSA-N	533.745	3.232	0	1	KGAF	
CN(C)c1ccc(C(=O)Nc2cccc(-c3nc(Nc4ccc(N5CCOCC5)cc4)[nH]c(=N)n3)c2CO)cc1	1857639012	ZNUUGGRSZVOSFU-UHFFFAOYSA-N	540.628	3.342	0	1	KGAF	
COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCN(c2ncc(Cl)cn2)CC1	1857753699	YZSDBLSUQUUHKS-UHFFFAOYSA-N	545.113	3.221	0	1	KGAF	
CC[C@H](C)CCC=CC=C(C)[C@H](O)CC=CC=CC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](COC(=O)C=CC=CCC[C@@H](O)CC)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)O[C@]2(OCc3cc(O)cc(O)c32)[C@@H]1O	2356399535	YKYGJTLYLZXNDB-ICLLIZCTSA-N	903.028	3.036	0	1	KGAF	
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	2356538920	VWMXIQGHTIEPIT-ZPZUNKDASA-N	562.696	3.160	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356786017	YNICLIHGWDJRJP-YLUXPSQMSA-N	557.695	3.321	0	1	KGAF	
CN[C@H](Cc1cc(I)c(OC)c(I)c1)C(=O)NCCc1ccccc1	2356799934	PMDBGYWBEYUQSV-QGZVFWFLSA-N	564.205	3.394	0	1	KGAF	
COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1	8829566	LRNHCUZSQWFFAZ-RQFJBILSSA-N	559.638	3.422	0	3	KGAF	
CC(=O)N[C@@H](C)c1nc2ccccc2n1CCNC(=O)[C@H]1CCCN1c1nc(CN2CCCCC2)cs1	15924830	CZRQMORIXPNDBF-YADARESESA-N	523.707	3.461	0	3	KGAF	
CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCOC)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C	61945044	WZQMHKCUBAZGGE-QHOOGPDPSA-N	517.070	3.469	0	3	KGAF	
CCCCOC(=O)CNC(=O)[C@@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@@H](N)C(=O)OCCCC	27086643	LCLQLWSNOKUOIF-NHCUHLMSSA-N	588.565	3.077	0	1	KGAF	
CC(C)NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1	34801583	GCDVNVPWCPMBAU-DEOSSOPVSA-N	542.658	3.295	0	1	KGAF	
CCCNC(=O)c1ncn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)c1N	44069275	WDTCPECKAJIGNI-BQOYKFDPSA-N	542.636	3.233	0	1	KGAF	
COCC(=O)NCCCCNc1nc(NCCc2cccc(OC)c2OC)c2cc(OC)c(OC)cc2n1	82118519	VSOYODJUKDZESE-UHFFFAOYSA-N	527.622	3.274	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C	95686862	FGZVYTDOFXFLTK-QZTZHPFYSA-N	530.597	3.449	0	1	KGAF	
CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)c1ccc(F)cc1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95868571	LHOVSKURXLXYKS-QHCPKHFHSA-N	529.634	3.199	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95900983	QUIMTGQEYLWUJB-HYBZQTAMSA-N	523.536	3.242	0	1	KGAF	
O=C(c1nnc[nH]1)N1[C@H]2CC[C@@H]1C[C@@H](c1nc3c(-c4ccc(-c5ncc[nH]5)nc4)cnn3c3[nH]ccc13)C2	103092226	LOQIPIKMODPFHY-OSYLJGHBSA-N	505.546	3.332	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)C(=O)c1ccccc1	104503917	HZJCZFPMCGIHJS-AWCRTANDSA-N	543.664	3.227	0	1	KGAF	
CCN(CC)Cc1ccc(-c2ccn(-c3ncccc3C(=O)N[C@H](Cc3ccccc3)C(=O)C(N)=O)n2)cc1	114055993	CDTXTLFGVZEJDY-AREMUKBSSA-N	524.625	3.172	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150532626	MNCHXABXDSNNQG-HCTUGONBSA-N	907.082	3.030	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H]1CCCCCCC[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	150601526	NSDRIGUFWVGSEV-OBKPAHBMSA-N	733.860	3.368	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2cccn2C)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169301261	SLZPRMOKYJOQGQ-BUAPSFARSA-N	856.922	3.074	0	1	KGAF	
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](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	169354621	UZTOJMXJDIYVJE-ZPBDQCMMSA-N	822.046	3.026	0	1	KGAF	
NC[C@@H](C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](CN)c3ccccc3)s2)s1)c1ccccc1	169698037	VQTYJHZQUJTNCE-BGYRXZFFSA-N	582.781	3.270	0	1	KGAF	
O=C1N[C@@H](Cc2cccc(F)c2)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	238742451	XPRGXKQMWIQGEU-SXRKUWKVSA-N	682.756	3.189	0	1	KGAF	
CO[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@H](C2)[C@H](O)C[C@@]2(O)[C@@H]4[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)[C@H](OC)[C@H]1O	255247064	NMRPSKYFDVMQGT-NKKCVJIJSA-N	692.909	3.095	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccc(O)cc3)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1	255275786	WGZKRZVIAILPPK-XBLYDGIESA-N	788.928	3.471	0	1	KGAF	
CO[C@@H]1[C@H](O[C@@H]2C[C@@H]3CC(=O)[C@]4(O)O[C@H](C[C@H]4C)C(C)(C)[C@@H](/C=C/C=C/C(C)C)OC(=O)C[C@H](O3)[C@@H]2C)OC[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](OC)[C@H](OC)[C@H]1OC	255280456	XHNNUQSFYPLOKK-YEFOXJPKSA-N	798.964	3.255	0	1	KGAF	
CC(=O)O[C@H]1[C@H](CO)O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]1O	257550338	TZFLXDBCBUACKU-DGOSWIMKSA-N	795.020	3.135	0	1	KGAF	endogenous,in-man
Nc1ccc(Cl)cc1[C@@]1(c2ccccc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291610	RWYCLRXKALQTOI-HJSWHDQHSA-N	666.054	3.214	0	1	KGAF	
Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)no1	587372618	FOMFDOBRQUIRSG-XDIPAPSNSA-N	563.563	3.724	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1	587843731	KDFNGXZWYFAWLM-QQFWFLOESA-N	545.434	3.402	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)c1c(C)cc(C)c(C=O)c1C	962044163	MBYNSNRSPZARQL-ALKXEMMNSA-N	541.648	3.379	0	1	KGAF	
COc1cc2c(cc1OC)[C@]1([C@H](CN3CCN(C)CC3)[C@H]3CC[C@@H]1C3)N(C(=O)c1ccccc1N)CC2	963150647	GKBDBAPYRCWWLI-GEGVHUFBSA-N	504.675	3.473	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@](C)(c2cn(N3CCN(C)CC3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1C(C)=O	963318697	UTPBIZKXQRLSNF-FQYBKOPMSA-N	913.982	3.148	0	1	KGAF	
CCOC(=O)NC(=O)C[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963776019	LAUYTFGKULVRLX-HHHXNRCGSA-N	507.543	3.331	0	1	KGAF	
C[C@]1(O)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1	1772604528	AKMGQQTYAUGZFB-DEOSSOPVSA-N	545.934	3.083	0	1	KGAF	
COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12	1857534266	IMTIJVSUXSYPRE-OAMSZMPYSA-N	690.886	3.443	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O	1857556745	RDFYNJULNCUNKD-JFBJNLDZSA-N	730.951	3.039	0	1	KGAF	
COc1cc(C[C@H](CO)[C@@H](O)C[C@H](CCc2ccc(O)c(OC3CCCC3)c2)OCO)cc(OC)c1O	2356359893	VAVBKXPBESYJJP-SFLYRZDNSA-N	520.619	3.306	0	1	KGAF	
COC(=O)C1=C[C@@H]2[C@H](C[C@H](OC(=O)C=Cc3cn(C)cn3)[C@@]3(C)C=C[C@@]1(O)O3)C(C)=C[C@H](OC(C)=O)[C@@H]2C(C)C	2356639801	DTXPJIMFCRPUBR-PCDLGBOQSA-N	554.640	3.278	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C	2356661840	RZPGHGRAYXXUEA-LGTXBLIGSA-N	520.674	3.037	0	1	KGAF	
CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@H]1[C@]3(C)[C@H](O)[C@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C	2356666411	XINWIYRZMVOZCJ-ZILMFMRKSA-N	638.883	3.296	0	1	KGAF	
CC(C)[C@@H]1C(=O)O[C@H]([C@@H](C)CCCC[C@H](C)O)C[C@H](O)[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C	2356741829	UTXNSDOAIBMTMJ-MPSOBFSRSA-N	518.695	3.087	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccc(F)cc6)C(=O)N5[C@@H]3Nc3ccccc34)C[C@H]12	2356774170	RYMDIDSCGVDVKK-MDMYPXSFSA-N	682.756	3.189	0	1	KGAF	
COC(=O)[C@]1(OC)OC[C@@]23[C@H]4[C@@H](OC[C@@]4(C)[C@@H](OC(C)=O)C[C@H]2OC(=O)C=Cc2ccccc2)[C@@H]2O[C@]4(C)[C@H]5C[C@@H](O[C@@H]6OC(C(C)C)=C[C@]56O)[C@]4(O)[C@@]2(C)[C@H]31	2356782158	CYXDEGBJXNDNNZ-WTOAHNHNSA-N	780.864	3.071	0	1	KGAF	
CCCCCC[C@H](C)C[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O1	2356815505	CSJVUDGCIHMRRC-DGOOMPMGSA-N	665.917	3.368	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@H](C4(c5ccccc5)CCCCC4)C=C[C@]32C(=O)O)ccc1O	2356825895	HGDFDLGZKWZKNO-QFQNUTSASA-N	823.896	3.457	0	1	KGAF	
O=C1c2ccccc2C(=O)N1CCCc1cn(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](Cn4cc(CCCN5C(=O)c6ccccc6C5=O)nn4)O3)O2)nn1	72127707	JYKCIGCRVFUICO-BYMHMWHSSA-N	678.750	3.123	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95833253	WEPIMXJLENMARA-OUDXUNEISA-N	605.710	3.167	0	3	KGAF	
CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	764904	NGCAZOSOVBAUBZ-UNMCSNQZSA-N	524.691	3.027	0	1	KGAF	
COc1ccc(CN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1	768248	RYJYOCYOJIYBBR-HHHXNRCGSA-N	535.641	3.421	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4356772	KYJPKGLOCSZRFO-KAYWLYCHSA-N	648.823	3.097	0	1	KGAF	
CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCCC(=O)N3CCOCC3)n2CCO)ccn1	13586242	PDTIPKPHNKIOQF-UHFFFAOYSA-N	513.595	3.043	0	1	KGAF	
Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccn2)c1	14952252	WJNQCZYLIZZQGJ-UHFFFAOYSA-N	544.479	3.209	0	1	KGAF	
N=C(N)NCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O	26268488	MTXZTZAKNBDVIP-DNQXCXABSA-N	522.694	3.016	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCS(C)(=O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	26724270	AROMBFWTORNMAU-VEBVSIDSSA-N	629.776	3.094	0	1	KGAF	
NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)c1	27522239	DVKYYWQUQWSTNX-UHFFFAOYSA-N	521.445	3.083	0	1	KGAF	
COc1ccc2c(c1)CCc1c-2nc2cc(OC)c(OC)c3c2c1CCN3C(=O)CN1CCN(C)CC1	28009444	VBNATZJYWUJRFA-UHFFFAOYSA-N	502.615	3.163	0	1	KGAF	
Cc1cc(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1	28239678	XVSSIFVHEGZSHN-UHFFFAOYSA-N	562.633	3.094	0	1	KGAF	
CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C1(CC1)C(=O)N2	28958045	WWQNLFHPDNSZMK-FQEVSTJZSA-N	516.598	3.307	0	1	KGAF	
COc1ccc(C[C@H](C[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NC[C@@H](O)C(=O)O)C(=O)O)cc1OC	29405579	IOBHDZUZXNYYPX-UBFVSLLYSA-N	535.593	3.425	0	1	KGAF	
COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1ccc3ccccc3n1)N(C)[C@@H]2c1ccc2ccccc2n1	36221430	UHYKARPTRKJNJF-JJTYXIDGSA-N	538.604	3.344	0	1	KGAF	
CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc4c(c3)OCO4)C2)cc1	42808870	VKXFSAYDXXXNGC-RSXGOPAZSA-N	574.634	3.421	0	1	KGAF	
Cc1ccc(C)c(Cn2cc(C[C@@H](C)Nc3ncnc4c3ncn4[C@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)c1	49771423	JCHGZFONHZXZCN-ZXMMKCELSA-N	595.704	3.387	0	1	KGAF	
CNc1nc(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	72126074	FXRPWTYWNRXKIV-KGSOWIGMSA-N	657.665	3.384	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	73166165	CKKKPTDEQLCSDS-WMSJLGCSSA-N	536.717	3.097	0	1	KGAF	
C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82213303	GBWOQXMRGHIUNU-OUIFVKKZSA-N	539.673	3.284	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@@H](C(=O)N(C)C)C3)cc(-c3ccccc3)n2)CC1	84619976	ZZEDQWXGHNPZLK-VPUSJEBWSA-N	650.777	3.097	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95542531	IKTWAJYRQBBRIB-LQHOGIRSSA-N	762.953	3.097	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95818719	YDROTQNFRPJPRD-KABRZNFWSA-N	552.628	3.077	0	1	KGAF	
COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCS(=O)(=O)CC3)nc2cc1OCCCN1CCCC1	96285779	YSUPEPWHOOPUJM-UHFFFAOYSA-N	560.765	3.023	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2	101679565	ACQUOAYRAUXOAO-NNLFUPDHSA-N	575.194	3.174	0	1	KGAF	
O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncc(F)cn4)cc3)CC2)C1	138540798	ZSGNHJPWFJETNC-LJQANCHMSA-N	539.011	3.251	0	1	KGAF	
NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(F)F)ccc12	147817279	OQLPZWNOSYBEPG-YJYMSZOUSA-N	540.901	3.390	0	1	KGAF	
C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1	195397546	HKFDJFYKRXTMJU-SMLLLPCRSA-N	524.633	3.499	0	1	KGAF	
CC1(C)c2cc(OC[C@@H](O)[C@H](O)CO)ccc2C(=O)c2c1[nH]c1cc(C(=O)NCc3ccccc3)ccc21	203815932	BCPZGTYQKHCSQZ-JWQCQUIFSA-N	514.578	3.061	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)NCCF)cc3)c2C1=O	225315296	FTFOMERAQYZMLK-KDURUIRLSA-N	512.586	3.235	0	1	KGAF	
Cc1cccc2c1CN(C(=O)O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C1)C2	238730518	YKAUEHJCGIVJMY-RLHMCVLQSA-N	727.881	3.314	0	1	KGAF	investigational
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299881591	OFWFAZQBQPCMHX-VOYQLMGGSA-N	511.663	3.402	0	1	KGAF	
N#CCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	299887284	YOSFILZABXJRLN-GVAUOCQISA-N	504.587	3.004	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)ccc1OC	299887885	ZPBUIFZBRCUZDX-MLHDVUGYSA-N	514.619	3.036	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(-c4ccc(Br)cc4)no2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283852	WIRCJBWKTCIUGM-QYTFUOJBSA-N	668.449	3.055	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(C2(Br)CCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283979	WDZOHIJTUZMMEH-LWSAIAHUSA-N	669.521	3.499	0	1	KGAF	
CCOC(=O)C[C@]1(c2ccc(Cl)cc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284495	HWRYRTULTZRJAI-UPBIIVBMSA-N	677.486	3.051	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4cccc(F)c4F)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291581	RKLOVXFMIYLCKK-SGKPZXNSSA-N	624.545	3.175	0	1	KGAF	
Cc1ccc(-n2cccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587299240	SGRHWEBWACOLGO-CUOCVEGISA-N	615.635	3.045	0	1	KGAF	
CC(C)(C)c1ccc(N2CCC3(CC2)Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1	587302293	NAKIQINWTPJCBC-VEMFMMSPSA-N	647.721	3.233	0	1	KGAF	
CSC(=C[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)SC	587317126	YYFHPCWFMJRQBK-UPBIIVBMSA-N	640.732	3.359	0	1	KGAF	
CC(=O)N(c1nc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cs1)c1cccc(C)c1C	587322644	WKKUUMUZAJFJGO-HJSWHDQHSA-N	690.727	3.395	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H](C)[C@@H](O)[C@]1(C)O	587427674	FBTFNIIVXYUAHT-UNQZDKONSA-N	894.109	3.412	0	1	KGAF	
CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CCCN(S(=O)(=O)CC)C3)c(=O)c3ccccc23)c(O)c1	587667510	MUHSJWXLQRXQNP-SFHVURJKSA-N	512.632	3.317	0	1	KGAF	
COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587697754	MPZHZYFWELSNFL-SAHAZLINSA-N	510.791	3.345	0	1	KGAF	
CCOC(=O)CC[C@@]1(c2ccsc2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961950714	MEKSQRKEIPPEIP-BRWNIOCJSA-N	563.676	3.027	0	1	KGAF	
Cn1cccc1CN1CCc2sccc2[C@]12C=C[C@@]1(C)C(=C2)CC[C@H]2[C@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@]21F	962399463	QHIXPUVTXSWHIJ-PWGJLWBJSA-N	596.765	3.405	0	1	KGAF	
CCCOc1ccc([C@]2(c3ccc(OC(C)=O)cc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963207648	RLIFOVUGJSUYRR-QEMZJVQQSA-N	514.582	3.174	0	1	KGAF	
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)C1=CC=C(SC)[C@]3(C=C1[C@@H](NC(C)=O)CC2)c1[nH]c2ccccc2c1C[C@@H](C(=O)O)N3C(=O)c1ccccc1	963450587	VBDVOZIZFQKCIH-WDRFXZJLSA-N	853.947	3.432	0	1	KGAF	
COc1ncc(-c2ccc3ncn([C@H]4CCN(C(C)=O)C4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1	1772573850	OQKDWSKKHLBEBX-FQEVSTJZSA-N	537.573	3.200	0	1	KGAF	
CC[C@H](C)[C@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1772622166	NTJPDCDVACGKEF-FHCIARTDSA-N	546.712	3.369	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O	1772626164	QOKVJCWRNJMDNT-AYXCPNKJSA-N	888.833	3.395	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2/C=C\CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O	1772643712	YAIAWMFLZPVXBW-MHQZVQPWSA-N	518.702	3.341	0	1	KGAF	
C[C@@H](CCC(=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](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)C[C@@H]1C[C@H]3O	1857742968	ORJUFFWHQSMCPV-KZBOQRBNSA-N	792.028	3.006	0	1	KGAF	
CC[C@@H](C=C[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C	2356285622	ATYJTMHKKALSMT-MYXBUFEDSA-N	736.984	3.449	0	1	KGAF	
C[C@@H]1CC[C@@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@]32C)N(C)C1	2356339134	GRPUWGWLJURVLD-WZGOSHTFSA-N	591.830	3.376	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COCC[C@@H]6[C@@H]5C)CO4)[C@H](O)[C@H]3O)c2c1O	2356380097	REKDQMQQTXTTJJ-RWYROKLOSA-N	680.747	3.029	0	1	KGAF	
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)N1CCOCC1	2356504907	JVLDWNDZBIZHFW-BUQDGLOASA-N	507.697	3.182	0	1	KGAF	
CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](O)(CCN)[C@@H](C[C@H](O)C=CC=CC1CCCCC1)OP(=O)(O)O	2356637793	GAIPQMSJLNWRGC-GAQRMDFMSA-N	513.568	3.052	0	1	KGAF	
CC[C@H](CO)CC[C@H](C[C@@H](CCc1cc(OC)c(O)cc1C1=CCNC(N)=C1)OC(C)=O)OC(C)=O	2356847511	OWYIIJVTFGOJKJ-WWPVKYPJSA-N	504.624	3.172	0	1	KGAF	
CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(Cl)cc1	61947101	UCMRPIVLPOYBAA-RSOWOKRSSA-N	527.021	3.289	0	3	KGAF	
O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O	95571164	XFBWGEOVHHJLHJ-VMPREFPWSA-N	588.749	3.294	0	3	KGAF	
CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21	765512	NRMBXIPOAOONIZ-PZJWPPBQSA-N	502.681	3.016	0	1	KGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	4381231	CEZCEXABGXDNSN-NNKCCBOLSA-N	551.684	3.497	0	1	KGAF	
COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O	14944186	JOOTZGPUMCZHLH-GCJKJVERSA-N	535.505	3.035	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCN2CCOCC2)cc1)NC(=O)OC(C)(C)C	26160225	RCFQGEMHANXIRS-GASGPIRDSA-N	672.864	3.281	0	1	KGAF	
CC(C)OC(=O)[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12	26653589	NQXSBCTYTMQGGJ-DEBPNWLBSA-N	689.854	3.466	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1N(C[C@@H](O)CNC(=O)[C@@H]2N[C@@H]([C@@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C	27200996	FPOGADOXSWEXEE-COWBWJEOSA-N	741.037	3.164	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(C(P(=O)(O)O)P(=O)(O)O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1	27743792	UWNVRISRGNCNMT-XDHUDOTRSA-N	639.579	3.023	0	1	KGAF	
CCC[C@@H](NC(=O)[C@H](CCC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1	28528093	DXVWBGGHXAXREN-QMGVEFKFSA-N	701.862	3.151	0	1	KGAF	
CCNC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21	28706000	TYGYLFVJWDQRLJ-AOYPEHQESA-N	518.702	3.415	0	1	KGAF	
C[C@@H](n1cnc2cc(-c3ccc(C(=N)NO)cc3)sc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	29484696	PNFUMSXWRZFMHP-DLUDVSRJSA-N	537.552	3.448	0	1	KGAF	
CCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2c[nH]cn2)c2ccc(OC)c(OC)c2)C3=O)CC1	49722755	CLJZHEOPHRWZIL-XMMPIXPASA-N	582.727	3.025	0	1	KGAF	
COc1cc(N2CCN(C(=O)[C@@H](C)O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	72177332	RYSJYSNSALLKRM-MRXNPFEDSA-N	507.982	3.226	0	1	KGAF	
COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](CC(C)C)C2=O)c1	73164258	CDPZXZPLCSENLY-OCPVPXFWSA-N	531.644	3.435	0	1	KGAF	
COC(=O)[C@H]1[C@@H](OC=O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc3c(c2)OCO3)[C@H]1c1ccccc1	85838660	XKYRDXZNJADCQR-WIKLWQFOSA-N	534.517	3.036	0	1	KGAF	biogenic,in-vitro
CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc2ncsc2c1	95552194	MBBFOXJTFYTKRV-LOSJGSFVSA-N	603.767	3.201	0	1	KGAF	
CC(=O)N[C@@H](C)C(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)O[C@H](CO)[C@@H](O)[C@@H]1O	95613553	PHKWCLFMVGPXIG-PVKBLQJQSA-N	688.903	3.187	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C	95680254	WKEXGOGKUVDBJI-PBDKAQRYSA-N	524.662	3.453	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(C)(=O)=O	95849466	CMHMYLCTORARHT-MCFFVMPBSA-N	572.606	3.461	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccc1)O2	95853703	JENOGFBOWXPVOQ-UDCNLSRBSA-N	556.685	3.444	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1	103138882	CJPYWUBTBSVCNB-FKWFRFQNSA-N	589.689	3.446	0	1	KGAF	
COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)c1ccc2ccccc2c1)C3	105229045	MANJSKZZYLGTFD-UHFFFAOYSA-N	589.693	3.189	0	1	KGAF	
OC[C@H]1O[C@@H](Oc2ccc([C@H]3Oc4cc(/C=C/c5ccc(O)cc5)cc(O)c4[C@@H]3c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	162492472	QSENDESKKUIXHU-HJTPYMFFSA-N	616.619	3.124	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@@H](CO)C3)cc(-c3ccccc3)n2)CC1	169358018	GOYTYHASLSAVTG-BVAGGSTKSA-N	609.724	3.001	0	1	KGAF	
COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	169713558	XGOFEAGVTCKQCQ-KMXNGDIJSA-N	833.081	3.285	0	1	KGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@H]4C(C)=C[C@](OC(C)=O)(C[C@@H]4C)[C@@H]3C2=O)CC1	195368061	MGMRQABEGQLUFM-SLIJCMSHSA-N	509.647	3.116	0	1	KGAF	
COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](O[C@]3(COC(=O)/C=C/c4ccc(O)cc4)O[C@H](COC(=O)/C=C\c4ccc(O)cc4)[C@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)ccc1O	263638091	RNXDQKHOEWIRNH-JNLNLYCKSA-N	998.940	3.063	0	1	KGAF	
COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2	299858803	UKEQFZDEPIXVIC-UHFFFAOYSA-N	539.975	3.238	0	1	KGAF	
CC(C)C[C@@H](C(=O)N1CCN(C(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)CC1)N1C(=O)c2ccccc2C1=O	299860728	HAOHNXQBTKSFFR-UIOOFZCWSA-N	572.662	3.079	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1)OCc1ccccc1	299878988	KBGFMCUZQJAQLF-MPFGFTFXSA-N	559.663	3.382	0	1	KGAF	
COc1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2n1	586913404	YUXAPIQODGCEQL-IBAJCNGHSA-N	567.683	3.364	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@H](CC(N)=O)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586934057	BRVXFLKCHNENDV-MHZLTWQESA-N	702.819	3.276	0	1	KGAF	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1	586951646	SOQOFHYJEJLEOX-UHFFFAOYSA-N	550.605	3.338	0	1	KGAF	
CCCOc1ccc(Br)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281407	GDTVQPLTABYJGZ-CVIZDBQZSA-N	659.482	3.189	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](COCc2ccccc2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292471	BQWUNDRFTJRYBG-SCZJZVEPSA-N	660.647	3.147	0	1	KGAF	
COc1ccccc1-c1nn(-c2ccccc2)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587298286	LFGGOHHZPWZUID-WXPYQHGQSA-N	694.693	3.499	0	1	KGAF	
CCCCCn1c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)nc2ccccc21	587298614	MROBLFCAIMWSGH-YOPJJWGNSA-N	632.666	3.177	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Cc4ccccc4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318509	QITVUOMELZFABY-CMGOAQFESA-N	618.660	3.290	0	1	KGAF	
Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O	587744726	SOMIHKVWDPLMOY-STDWEDCVSA-N	772.713	3.251	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12c1ccsc1C(=O)c1ccsc12	961792528	YXPJCPGYJPQBPH-FOUYOVOOSA-N	571.680	3.338	0	1	KGAF	
COC(=O)C1(N)CCC2(CC1)c1c(ccc(OC)c1OC)CCN2C(=O)C(=O)c1c[nH]c2ccccc12	963795599	JTZUXROPWCWWNC-UHFFFAOYSA-N	505.571	3.093	0	1	KGAF	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2	1772571466	IGNKCFDUYAOGGL-SQDATOHTSA-N	515.717	3.090	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(S(=O)(=O)N4CCC(O)CC4)c3)nc1N2C	1772602128	GHKMIOAEPALCFS-UHFFFAOYSA-N	508.604	3.032	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@]5(C)C[C@H](C(C)(C)O)CO5)[C@H](O)C[C@@]2(C)[C@@H]4C[C@H](O)[C@H]3C1(C)C	2356387530	XPBUEULCWJLDSZ-HCVDDHKXSA-N	664.877	3.328	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H]([C@@H]6C=C[C@](CCCN)(c7cnc[nH]7)[C@@H]7NC(=O)C8(CCCC8)[C@H]67)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)([C@H](O)CO)[C@@H]5CC[C@@]43C)[C@H]2C1	2356508296	TYQDNYREVPOGAJ-CGMGJACWSA-N	979.266	3.461	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@]45C(=O)O[C@@]6(C)[C@@H]4[C@@H](C[C@@H]35)O[C@@]63C[C@@H](C)C(C)(C)O3)[C@@]2(C)C[C@@H]1O	2356595808	UDTUCBFWPTUFIN-IMNLZCHDSA-N	532.674	3.354	0	1	KGAF	
CC(C)=CCC=C(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]2(C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)C(C)(C)[C@H](O)CC[C@@]12C	2356614853	LDWYLENMYNXSBM-SILYZIJSSA-N	781.037	3.343	0	1	KGAF	
CC1(C)CNc2c(cc(Cl)cc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC(CC(F)F)CC2)C1	3831738	AAFRZDWLMMZHGP-SFHVURJKSA-N	563.115	3.138	0	1	KGAF	
COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC	4210086	OGBLKQQHYPHKDB-SLYNCCJLSA-N	501.967	3.243	0	1	KGAF	
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	17545593	LXWLOFYIORKNSA-MGABVQMSSA-N	622.708	3.148	0	1	KGAF	
COc1ccc(CN(C)c2nc(OCCCO)nc3c(N(C)Cc4ccc(OC)cc4)nc(OCCCO)nc23)cc1	27654947	AGJJWVDBDKABMG-UHFFFAOYSA-N	578.670	3.232	0	1	KGAF	
C[C@H](N)C(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1	28005161	LMUBVYBHYAXIBH-UZTOHYMASA-N	510.082	3.043	0	1	KGAF	
C[C@@]1(O)[C@H](O)[C@@H](CO[P@]2(=O)OCC[C@H](c3cc(Cl)cc(Cl)c3)O2)O[C@H]1n1cnc2c(N)ncnc21	28710207	NJQKKVUCXOUIPG-ZTABDABISA-N	546.304	3.028	0	1	KGAF	
CC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1	29135839	XKBIGLITSHIYJL-LBYVEUBFSA-N	719.887	3.331	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O	29398688	UVQRCXCXWPXVHU-LLWOIICTSA-N	688.829	3.239	0	1	KGAF	
CCCCNC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)Cc1cc(OC)ccc1C)[C@@H](C)CC	34802569	UMASYPJHBOWLCA-BOALBMDWSA-N	505.700	3.275	0	1	KGAF	
CSCC[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1	49756970	JKTKYDRJYSCQCJ-GMAHTHKFSA-N	538.674	3.476	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN3CCCC3)ccc1O2	82182319	KPXRCMYLHSXMBJ-VPUSJEBWSA-N	540.705	3.135	0	1	KGAF	
Cc1ccc(C2(Nc3nc(C)c(-c4nc5cnccc5s4)c(N[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O)n3)CC2)cc1	84710489	TYTMZALFQWXZRY-ZDZLMVPKSA-N	518.643	3.381	0	1	KGAF	
COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@@H](C)CC[C@@]2(CC(=O)O)Cc2ccnc(N)c2)c1O	85596546	ZMONTROSQXDAIK-FJABDUKDSA-N	725.836	3.458	0	1	KGAF	biogenic,in-vitro
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)C1CCC1	95566323	SWUCWXMCDNCWDY-DYLHXGEVSA-N	557.713	3.083	0	1	KGAF	
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)c4ccco4)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]12)C3(C)C	95610781	ASYSDTYYLGXHIZ-SQMXAGSCSA-N	811.834	3.228	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC2CC2)O3)cc1	95848011	NQSPYJKPVOPOOO-LZJCXSABSA-N	531.675	3.058	0	1	KGAF	
COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N2CCCCC2)nc1	96922848	IVOAXSGBMHDTDB-UHFFFAOYSA-N	517.634	3.493	0	1	KGAF	
CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H]([C@@H](C(C)=O)[C@H](OC(=O)c4ccccc4)[C@]12OC(C)=O)[C@H]3OC(C)=O	103195457	PTSDVZIOSWKLID-JWZYWAIJSA-N	544.597	3.190	0	1	KGAF	
COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)c(OC)c1	169323428	YLFDUDAILBTVGN-NDEPHWFRSA-N	593.750	3.132	0	1	KGAF	
O=C(O)C1=C(Cc2ccccc2)CS[C@@H]2[C@H](NC(=O)[C@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N12	169344252	AFMPBICBVNOYIE-AZSVPQILSA-N	528.586	3.357	0	1	KGAF	
Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN(C(=O)[C@H]6CCCO6)CC5)cc4c3)n2)c1	205651203	MTVBGFVHOKAZHN-JOCHJYFZSA-N	535.008	3.219	0	1	KGAF	
COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4(F)F)cc1	210715337	LYJSPCIIWWKSML-UHFFFAOYSA-N	501.559	3.497	0	1	KGAF	
Cc1ccc2c(ccn2C[C@@H]2CC=C[C@H](c3ccc(CP(=O)(O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1	253793428	WYANCIQWFFQARP-OIGRMTEGSA-N	749.802	3.374	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@]5(C)[C@@H]6CC=C7[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@@]7(C)[C@]6(C)CC[C@H]5[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1OC(C)=O	255286033	YWTUZIXCNQDLDQ-CKOZLANZSA-N	967.156	3.126	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccc(cc5)CC=CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C	299806052	WONPQXODCPQOLY-IMIIKSCNSA-N	815.913	3.134	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1OC	299881592	OGBLKQQHYPHKDB-CUWPLCDZSA-N	501.967	3.243	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	299884484	TWMAMHFDSQJIDB-WYMJOSIYSA-N	555.672	3.021	0	1	KGAF	
CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C	587239602	LXBHWWQBDJWXQV-CVBYOTHMSA-N	520.652	3.139	0	1	KGAF	
C[C@]1(c2cc(-c3ccc(Cl)cc3)no2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284341	FYFPNZXQYBGMIZ-UPBIIVBMSA-N	638.025	3.120	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccncc2)(c2cccc(C(F)(F)F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290404	VKTYTRWXYZZAPP-BSDUCENWSA-N	667.589	3.254	0	1	KGAF	
C[C@@]1(C(c2ccccc2)c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310715	KIBNYLZUIFVNJM-VPBDRAKDSA-N	626.658	3.487	0	1	KGAF	
C[C@]1(c2cc(-c3ccccc3)sc2N)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314571	LSGVLSJRCBBRIW-FVNIQXAKSA-N	633.675	3.122	0	1	KGAF	
CC(C)Cc1ccc([C@@H](C)C(=O)N[C@@H](CC(C)C)c2nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co2)cc1	653748786	FCUFGTKWVJJAOR-COPCDDAFSA-N	542.681	3.326	0	1	KGAF	
COc1ccc2c(c1OC)[C@]1(CC[C@@]3(O)[C@H]4C(=O)c5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]1O6)N(C)[C@H](C)C2	962572728	QGMPEOJRPMXMPM-XVVCDLCJSA-N	546.664	3.386	0	1	KGAF	
CCOc1ccc([C@@]2(CCC(=O)O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1	963706058	TZOREUYCZXVIHK-BRWNIOCJSA-N	532.593	3.226	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(O)c(c2)/C=C\NC1=O	1772583252	AAEXBEQXHOMNGV-DNXXEVLOSA-N	573.694	3.026	0	1	KGAF	
CN(C)S(=O)(=O)N1CCc2c(sc3ncn(CCc4c(Cl)ccc(Cl)c4F)c(=O)c23)C1	1857549820	VFJDKUDBQVGZAS-UHFFFAOYSA-N	505.424	3.311	0	1	KGAF	
CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)/C=C(\C)c2ccc(C(F)(F)P(=O)(O)O)cc2)C1	1857590667	RKOSUZNTELZISV-XZUNAFFLSA-N	836.830	3.070	0	1	KGAF	
CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)NS(C)(=O)=O)cnc2N2[C@H]3CC[C@H]2CN(C)C3)cn1	1857648528	RSCJTJIKINXWDW-HOTGVXAUSA-N	638.698	3.400	0	1	KGAF	
CNC(=O)c1ccc2c(c1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2	1857743941	JWSARCOTGLCHON-ZIADKAODSA-N	538.652	3.189	0	1	KGAF	
CC=C(C)C(=O)OCC1=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@@H]2[C@]1(C)COC(=O)c1ccccc1	2356453122	OTHCHCNQKHHGNQ-FEHPGZGPSA-N	550.648	3.169	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H](C)O[C@@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@]56O)[C@@H]4C[C@@H]3O[C@@]12O	2356670936	INVXRWZQRHPHRX-JXIWJQDSSA-N	546.657	3.002	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCCn3c(=O)c(=O)[nH]c4ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2	2356761339	YSPKLVVMZUKLMR-RPLLCQBOSA-N	703.818	3.216	0	1	KGAF	
CC(=O)O[C@@H]1CC([C@H](C)[C@H](O)[C@@H]2C[C@H](C)C(=O)O2)=C2CC[C@]3(O)C[C@]45OC(=O)C[C@@H]4OC(C)(C)[C@@H]5CC[C@@H]3[C@]21C	2356779401	AFJWIMRRIPHKJI-LAINPIHBSA-N	560.684	3.378	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](C(C)C)[C@@H]2[C@@H]3O[C@@H](C=C(C)[C@H](OC(C)=O)CC[C@]3(C)OC(C)=O)[C@H]2[C@](C)(OC(C)=O)[C@@H]1OC(C)=O	2356796072	MTQIDJINZJLRHW-RXNYWDMASA-N	580.671	3.451	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	787283	KOMFHMGAHDHMDT-ILBGXUMGSA-N	527.065	3.209	0	1	KGAF	
CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCCCC(=O)N3CCOCC3)n2CCO)ccn1	13586243	SIDQPNTXMQLDDP-UHFFFAOYSA-N	527.622	3.433	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)N[C@H](Cc3c[nH]cn3)C1=O)C2	14285470	ULDLMDSZWNDNIE-GVVNTEAZSA-N	565.740	3.377	0	1	KGAF	
CCNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1	14961903	IMMRYWIKOQDHDP-WENCSYSZSA-N	625.767	3.168	0	1	KGAF	
O=S(=O)(O)O[C@@H](CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	23258086	ZQMZVOCMPDOOFF-OAQYLSRUSA-N	576.651	3.318	0	1	KGAF	
CC(C)S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)C1	27413541	NZILHJXIEFUDNZ-XQVMISGQSA-N	619.829	3.162	0	1	KGAF	
CC(C)[C@@H](C(=O)O)N(C)C(=O)[C@@H](C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](C(=O)O)C(C)C)OCc1ccccc1	27626816	GJPVONFLVJBXNU-UZINISAASA-N	600.709	3.043	0	1	KGAF	
O=C(N[C@H]1C[C@H](C(=O)NC2CC2)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1	28826186	DBBUIBYPRPEIJE-FFZOFVMBSA-N	525.030	3.138	0	1	KGAF	
Nc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(NCCO)nc(Nc5ccc(F)cc5)n4)cc3)n2)c1	49694424	XCORMDJQHJFODA-UHFFFAOYSA-N	627.689	3.472	0	1	KGAF	
CC(C)(CNC(=O)[C@](C)(O)C(F)(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64559210	GAKQXDXJHZRVJC-NRFANRHFSA-N	501.502	3.237	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)O3)cc1	95750217	LRVBMWIPYPVUEO-IDCDSMMUSA-N	639.837	3.483	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95854016	OSOZDPAMGFFICY-GNMOFYLKSA-N	617.746	3.037	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95857314	WETDVZOOEYFCAX-MVYHEMRASA-N	526.634	3.297	0	1	KGAF	
CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1	95898894	ZQAIRSWGSLNDJM-JKSBSHDWSA-N	553.530	3.337	0	1	KGAF	
CCOC(=O)CN1CCN(c2nc(NCCc3ccc(OC)c(OC)c3)c3cc(OC)c(OC)cc3n2)CC1	105146953	DCQFRGXQESFWRA-UHFFFAOYSA-N	539.633	3.004	0	1	KGAF	
CC(C)[C@@H](NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O	118533574	NGJXJZNWJPPFMG-JOCHJYFZSA-N	521.039	3.032	0	1	KGAF	
CCN(C)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1	118798752	VBYKQIDKLUKWSN-UHFFFAOYSA-N	607.645	3.311	0	1	KGAF	
CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5	221211440	PEWSTJXTXIKSFN-OTIMRQAXSA-N	585.745	3.480	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	253862437	DLQLBAMVRBKNAM-HZUVPIRASA-N	827.921	3.483	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(CC2=C[C@H]3C=CS[C@@H]3S2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	299808613	XJPWYIFOSHVNSZ-FMZJDUSJSA-N	719.852	3.100	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCc1ccccc1	299874663	BTDWHLUKVZBAOJ-IARZGTGTSA-N	551.684	3.199	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCc1ccccc1	299883997	SIWIUEYVXBQAOB-NLDZOOGBSA-N	559.663	3.209	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)cc1[C@@H](NC(C)=O)CC2	504693770	SDTYOGGPSQXNCM-OXPRRSNCSA-N	628.726	3.471	0	1	KGAF	biogenic
COc1cc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2cc1Cl	587128527	MDZIRGKLZZEGMU-ABYARXGNSA-N	902.284	3.367	0	1	KGAF	
Cc1onc(-c2ccc(Br)cc2)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281310	CWGHBULTCNDPSG-ZGEDXEDISA-N	682.476	3.363	0	1	KGAF	
Cc1cc([C@]2(C3CC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1Br	587282270	LAMGTWLCUUHEQL-WQXFPOCQSA-N	655.494	3.272	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(-c4ccc(Cl)cc4)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587285381	LTXGASCOXYEXIZ-NSBDNBHFSA-N	634.037	3.353	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OCCN4CCCCC4)c(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286099	PUGVKXRDDQKRBF-ZRNVJYDMSA-N	684.138	3.155	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1	587289382	CHDYJVWQFNMXLR-FKHDBAIDSA-N	754.116	3.456	0	1	KGAF	
COC(=O)c1ccc(F)cc1-c1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587294261	MOZZYFOMAURCIK-KPDQASITSA-N	674.630	3.230	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(OCc2ccccc2)c1OC	587309032	WJDRLPGWWUDZLQ-MNWQGOSSSA-N	688.682	3.233	0	1	KGAF	
COc1cccc(C[C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587310085	ZWBJYEZROFMTJS-CBECFOCPSA-N	642.657	3.043	0	1	KGAF	
Cc1nc(Cc2ccccc2)sc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315736	AFJDLIMAKWZBRG-CFNYOTBBSA-N	647.702	3.167	0	1	KGAF	
CCc1cc(-c2noc(-c3ccc(CN4CCCC4)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	653849271	HGTFZRJUXYDGSH-DEOSSOPVSA-N	508.619	3.027	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(C)[C@H](C)Oc1cccc(F)c1	961951979	OASFAIPGVWFAJR-BCKKKOCFSA-N	533.600	3.200	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12C=C(C)OC(=O)/C2=C/NNc1ccc(Cl)cc1	962046540	RIHAPARUBLEAMV-STOVCORESA-N	630.101	3.188	0	1	KGAF	
C[C@@]1(O)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1	1772604529	AKMGQQTYAUGZFB-XMMPIXPASA-N	545.934	3.083	0	1	KGAF	
CS(=O)(=O)Nc1ccc(-c2cnc(N3CCOCC3)c3nc(CCc4ccc5ccccc5n4)cn23)cn1	1772647159	ZURSLUYRAKXKOQ-UHFFFAOYSA-N	529.626	3.333	0	1	KGAF	
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)CC(=O)c2ccccc23)CC1	1857643143	UTEIFKCBKHHRHK-UHFFFAOYSA-N	536.629	3.216	0	1	KGAF	
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(S(=O)(=O)c3ccccc3)cc2)[C@H]1NC(C)=O	1857653588	GKWMWVUUFNLURX-JIMJEQGWSA-N	514.644	3.471	0	1	KGAF	
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(=CC[C@@H]6[C@@H]5CC[C@]5(C)[C@H]([C@@H](C)O)CC[C@@]65O)C4)O[C@H]3C)O[C@H]2C)C[C@H](O)[C@@H]1O	2356450984	QLHFZUMWECUDIA-FNYIKIQDSA-N	724.929	3.065	0	1	KGAF	
C[C@H]1CC[C@H]([C@H](C)[C@H]2CC[C@@H]3[C@@H](C[C@@H]4[C@H]3CC(=O)[C@H]3C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]34C)[C@@H]2C)N(C)C1	2356487080	OAWUSFAEJKJJFY-WBPJQCMASA-N	591.830	3.232	0	1	KGAF	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)NCC=C(C)C)NC(=O)CCCc1ccc(O)cc1	2356573379	LJZRCNQLPJLGAY-NBRFXYHLSA-N	772.944	3.145	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=CC(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@H]3C[C@@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4CC(=CC(=O)OC)C[C@@H](C=CC(C)(C)[C@@]1(O)O2)O4)O3	2356695538	LJHLORJKOHOIPQ-AZHGGZLVSA-N	852.968	3.168	0	1	KGAF	
C[C@@H](CCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)CC[C@@H]1C(C)(C)CCC[C@]12C	2356834847	KFELZEWDYHSLIS-AIIOAHLKSA-N	795.064	3.448	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	4337269	GGWPBHXXWOWBBQ-DHIUTWEWSA-N	565.733	3.494	0	1	KGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)c(Br)cc(Br)c3nc2-1	26580029	PICPSKWVHZMYTK-FQEVSTJZSA-N	521.165	3.187	0	1	KGAF	
CCOC(=O)CN(CC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1	28105640	MNCYPESKRKDKKA-RUZDIDTESA-N	522.623	3.159	0	1	KGAF	
CC(=O)N[C@@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)c1ccccc1)[C@@H](C)O	49916573	CIZNXIPAQXGUOX-WHSYANNMSA-N	653.780	3.161	0	1	KGAF	
COC[C@H](NC(=O)[C@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1nnc(-c2ccccc2)o1	49937668	AMPCGUUFTINJFZ-DTXPUJKBSA-N	691.807	3.454	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1	95700703	URQNQCCFRRMTHQ-LQCCIUJFSA-N	507.631	3.357	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95819302	JIVQHRCMRGEILI-QZTZHPFYSA-N	509.603	3.085	0	1	KGAF	
CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95852875	UGHRLCJQQBYBPV-MAUQACMESA-N	512.651	3.349	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2	101679555	ACQUOAYRAUXOAO-PMPSHCCFSA-N	575.194	3.174	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621389	NBQYCJKQZZPCHR-IHLOFXLRSA-N	605.688	3.484	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)CCN	137926758	HXCZCEAQVPKCAF-UHFFFAOYSA-N	517.359	3.243	0	1	KGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N2C[C@H]4C[C@H]4C2)CC3)cn1	144670442	YFNHCVTWDGPPQJ-ATRCONBKSA-N	506.672	3.370	0	1	KGAF	
COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)c1	165658726	SVRHACVYTISLGX-CDZUIXILSA-N	648.801	3.212	0	1	KGAF	
CO[C@@H](C[C@@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@@]1(O)[C@@H](C)C(=O)N(C)[C@@]12C(=O)O[C@@H]2C	169361789	NSTDWVVCICGULY-UWXGPVABSA-N	687.831	3.157	0	1	KGAF	
CC(C)CCNC(=O)[C@@H](C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CC[C@@H](N)C(=O)O)C(C)C	169712496	OZQSEAMBXYNTDT-JLIDDEDLSA-N	865.130	3.331	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCCNC(C)=O)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O	198009722	HVFFDIYMVOLTBL-NYKRYVCLSA-N	666.864	3.335	0	1	KGAF	
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CCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1	1772620539	TUJXMCOKEYNEHL-UHFFFAOYSA-N	502.501	3.374	0	1	KGAF	
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COc1ccc(C[C@H](NC(=O)c2cscn2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1	1857607656	YTTXUJYBTLMEIO-FQEVSTJZSA-N	516.645	3.208	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]46C(=O)O[C@H](C)[C@H]4CC[C@]56O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O	1857617986	BNEOKBFJSRSBJQ-CRPNFADBSA-N	620.780	3.383	0	1	KGAF	
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O=C1N[C@H](Cc2cccc(F)c2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6cccc(F)c6)C(=O)N5[C@@H]3Nc3ccccc34)C[C@H]12	2356375890	LKFXJJREUYVLMF-MDMYPXSFSA-N	700.746	3.328	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@@]2(C)OC[C@]3([C@@H]2[C@@H](C(C)(C)OC(C)=O)C=C[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@H](C)C[C@@]21OC(C)=O	2356381789	ZCBVOUWYUJHFRP-QWMLBOJYSA-N	664.745	3.384	0	1	KGAF	
CCC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](CC)C(C)(C)[C@H](O)[C@H](O)C(=O)[C@H](C)C[C@](C)(O[C@@H]3C[C@H](N(C)C)[C@H](O)[C@H](C)O3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)C[C@]1(C)OC(C)=O	2356399590	ZTJIVRKEBWZBTM-AXNQHIMXSA-N	975.224	3.114	0	1	KGAF	
C[C@H]1O[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[C@@H](O)[C@H]1O	2356565064	NQOMDNMTNVQXRR-BZLWAQNISA-N	504.664	3.485	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)C(=CC(=O)OC)C[C@@H](C)[C@@H]1C)OCO3	2356635327	WZHLOZOCPVZWTE-HOXFUAJBSA-N	514.527	3.113	0	1	KGAF	
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C[C@@H](CCC(=O)N[C@H](CCCCN)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356839471	LUWMRRZFTCISAM-CNUAKNJVSA-N	536.754	3.063	0	1	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	758308	NESHYXMXCWIZJU-OZXSUGGESA-N	552.672	3.242	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1)OCC	4500133	QXTZLHSNISHIIU-VXNXHJTFSA-N	518.547	3.289	0	1	KGAF	
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COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	27524344	LMELFXIYFQXJBB-URWDCWSASA-N	715.933	3.005	0	1	KGAF	
NCCOCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(NC(=O)c2cc3ccccc3s2)CCc2ccccc2C1	28825182	WQLGWARXJRJOIZ-YTWZBVJHSA-N	628.795	3.394	0	1	KGAF	
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CNCc1ccc(C(=O)Nc2ncc(Sc3cc(C(=O)N4CCOCC4)c(OC)cc3C)s2)[nH]1	36184866	KBIXYYWXSZPVEV-UHFFFAOYSA-N	501.634	3.384	0	1	KGAF	
CN1C(=N)C([C@@H](CS(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=N)N(C)C1=O	49679882	GQQXPEDXTUOUJT-TZHYSIJRSA-N	531.443	3.178	0	1	KGAF	
CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O	66112914	ZLKLIPZIHIGNIB-LAMXGVLKSA-N	553.603	3.070	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)c3ccc4[nH]nnc4c3)nc(NCCCOC(C)C)c2cc1OC	82118816	YFVDQZHKQDMNEL-UHFFFAOYSA-N	522.610	3.377	0	1	KGAF	
COc1cc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N(C)C2CCCCC2)cc(OC)c1OC	82143859	JPLYBFQRZDWZQI-KRWDZBQOSA-N	511.623	3.276	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	82165286	QACNNDDMZFYFTG-NROSNUSPSA-N	518.724	3.071	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	82236231	DAGBCRFACBUDFC-SXOMAYOGSA-N	536.673	3.185	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95687052	WOWAHTGQMAVLEM-RLSLOFABSA-N	546.690	3.411	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1	95726644	SQOMVNYVTKQJPF-CEYNDMKZSA-N	534.650	3.146	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)Cc1ccccc1	95852518	YGKVWZPJRGNWDI-IPVFLDMMSA-N	509.647	3.404	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)c1	100628195	ZJKIEXFCYLESTQ-JHOUAYSJSA-N	625.744	3.056	0	1	KGAF	
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CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCc2ccccc2/C=C\CCNC1=O	101106885	VYVBZYJZUNXCLJ-CHTLNIFZSA-N	548.728	3.485	0	1	KGAF	
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COc1ccc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cc1F	118805266	DXOJEJQDPZHDFN-UHFFFAOYSA-N	514.565	3.198	0	1	KGAF	
CCN(CC)C[C@@H](O)CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1	144203150	URRNSMCWEGNLDO-HSZRJFAPSA-N	528.661	3.224	0	1	KGAF	
CN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(CN6CCS(=O)(=O)CC6)cc5)n4n3)cc2)CC1	148191992	XEBHWFJSWBFHLK-UHFFFAOYSA-N	531.686	3.122	0	1	KGAF	
CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@H]3CCCOB3O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1	195316336	MTLGMDAKLHZMRW-GYUKIKGESA-N	640.587	3.317	0	1	KGAF	
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NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccc(Oc3ncccn3)cc2)C(=O)Nc2cccc(C(=O)O)c2)CC1	261091676	DPPAJPSBFDNXML-YOSAUDMPSA-N	517.586	3.398	0	1	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@H](Nc2ncnc3c2ncn3C)[C@H](O)[C@H]1O	299815108	BYVJEJAJTFHTPY-KOVGUONCSA-N	589.782	3.180	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586942284	JHZXYLVRGSBOTH-UHFFFAOYSA-N	515.661	3.291	0	1	KGAF	
COC(=O)c1cc2[nH]c([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)nc2cc1OC	586953011	PPJPETZEHSGJQT-IBGZPJMESA-N	518.592	3.211	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccsc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317105	IUTNXQQQNSSLSE-KJYSMKITSA-N	643.667	3.046	0	1	KGAF	
COc1ccc(Br)c([C@]2(C)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1	961946037	AYHXNVCXXIUEIB-ZEZDXWPOSA-N	580.479	3.413	0	1	KGAF	
CN1CC[C@@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@@H]21	1772569868	OTBMRXPVWPRPLN-QRWLVFNGSA-N	570.988	3.262	0	1	KGAF	
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CCSc1nnc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)s1	1772608432	UPHDGYUVPGIFEW-UHFFFAOYSA-N	513.652	3.067	0	1	KGAF	
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CC(=O)O[C@@H]1C=C(C)[C@@H]2[C@H]3C[C@](C)(O)[C@H](OC(C)=O)CC[C@](C)(OC(C)=O)[C@@H](O3)[C@H]2[C@H]1C(C)(C)OC(C)=O	2356790440	FOXVIXDZIOOUSS-UWIHRNFASA-N	538.634	3.024	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@H]2CC(=O)N2CCCC2)cc1	26175493	JNJKQEYKUFZSKV-XMMPIXPASA-N	597.141	3.041	0	1	KGAF	
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CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1	27887075	VCLVKQPTBIOXIJ-ORYMTKCHSA-N	681.875	3.368	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc(C(=O)O)cs1	27989949	FTHKDFFLXQKSKJ-HKBOAZHASA-N	694.710	3.066	0	1	KGAF	
COC(=O)c1c(CN2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1	28758048	XLKDZXFSDXSKCF-UHFFFAOYSA-N	554.640	3.446	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	29341284	MSSXJZJOEQXMGF-KYJUHHDHSA-N	607.715	3.411	0	1	KGAF	
CC(C)COC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	29346099	RUMOJKZUMOVWRI-KELGSRBJSA-N	521.699	3.192	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCOCC1	29411599	YPMAUCBIHPUZLO-CPFCZLQXSA-N	532.722	3.085	0	1	KGAF	
O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1cccnc1)N1CCC(CCF)CC1	36093431	IWGZNXJOJJHGQP-IGKIAQTJSA-N	555.676	3.110	0	1	KGAF	
COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)c1	43121932	NEMXZEGROCPRLB-WUFINQPMSA-N	573.662	3.395	0	1	KGAF	
COC(=O)c1ccc(NC(=O)Nc2ccc(Cn3ncc(N4CCCNCC4)c(Cl)c3=O)cc2)cc1	45188972	IKFJLLPITGFXDR-UHFFFAOYSA-N	510.982	3.175	0	1	KGAF	
COC(=O)C[C@](O)(Cc1ccccc1)C(=O)OC1=C2c3cc4c(cc3CCN3CCC[C@]23C=C1OC)OCO4	70454222	WAHNMIKDNXYEDN-XZWHSSHBSA-N	533.577	3.141	0	1	KGAF	biogenic,in-vitro
COc1cc2c(OC)cc1C[n+]1ccn(c1)Cc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cn1cc[n+](c1)C2	72106477	FVOXGRJJBZGWTL-UHFFFAOYSA-N	542.661	3.221	0	1	KGAF	
COc1cccc(CCNc2nc(N3CCN(c4ncccn4)CC3)nc3cc(OC)c(OC)cc23)c1	82127568	SYNWSNHWNNRBEA-UHFFFAOYSA-N	501.591	3.427	0	1	KGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1	82193071	AQZJHSUNYUDUMU-FTJBHMTQSA-N	509.647	3.268	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O	95772738	RGRLROMATPOZOC-RYBWSMFQSA-N	590.743	3.021	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95834771	IUARVXVZSOWMSN-DRGJWEBESA-N	629.736	3.414	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)O3)cc1	95837440	VTZCGURGDBFURR-NPKFRGRUSA-N	625.744	3.475	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95861380	BUDNDDODQLXQHW-UYXZNNOOSA-N	599.710	3.405	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2C[C@@H]3OCOCO[C@@H]3C2)Cc2ccccc2)cc1	100622304	KIHWXCNJXTZJEE-NOCJROPBSA-N	591.723	3.373	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548356	HKZUTRHRQRVPHB-RBZQAINGSA-N	560.692	3.215	0	1	KGAF	
COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1	104764144	NAPLNGNPLSAFBD-YETJLHPHSA-N	573.646	3.408	0	1	KGAF	
NC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc3c(c2)nc(Nc2ccccc2)n3CCN2CCOCC2)CC1	105223259	DKAZFNRQWNOPEQ-OYRHEFFESA-N	504.635	3.134	0	1	KGAF	
COCCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4ccon4)cc3)c2C1=O	142207609	PQGNIMOCUQJMLS-BGYRXZFFSA-N	563.615	3.403	0	1	KGAF	
CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@@H](N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N(C)c2ccccn2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O	169328688	AXBBCHLUHVLBJW-XRYJWHHESA-N	871.045	3.388	0	1	KGAF	
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	169366895	OUZGCGZMZBOCBH-AOQAAKDRSA-N	805.918	3.431	0	1	KGAF	
C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)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]21	253699127	SUWXCVINJBVOAI-NBLJLUKJSA-N	618.808	3.042	0	1	KGAF	
CC(C)[C@@]1([C@@H](C)O)CC[C@H]([C@H]2CC[C@H]3C4=CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4=CC[C@@]32C)C(=O)O1	255201907	CEVOADNZIYQSMG-XYBDIMPLSA-N	618.808	3.399	0	1	KGAF	
CC[C@H](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	255220385	IWLKKMZNFBKYCF-DHKDEXFKSA-N	809.003	3.110	0	1	KGAF	
O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1cc2c(Cl)cccc2s1	299828456	VZBDNOAPUHGUFY-HKUYNNGSSA-N	513.959	3.434	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(CO)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906243	CZDNKELZUISBMB-OHZVSNMLSA-N	566.695	3.452	0	1	KGAF	
O=C(O)c1ccc(F)cc1-c1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587293935	LPRJTNRCVRBBLU-GVIVXNPMSA-N	660.603	3.142	0	1	KGAF	
C[C@]1(c2ccccc2OCc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305503	FIIBFRPAARZAEH-NVGCTPTOSA-N	642.657	3.390	0	1	KGAF	
COc1cc2c(cc1OC)[C@@H]1C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H](CC(C)C)CN1CC2	587305615	YQVODYWQZBJVEZ-GMKASBCFSA-N	733.811	3.317	0	1	KGAF	
CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2nn(-c3ncccn3)cc2Br)c1OCC	587939179	IXNXPAMAUOGQKD-UHFFFAOYSA-N	536.383	3.223	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(CCC(=O)O)c1ccc(C)cc1C	961792447	YPNWGYFEWKNUSN-ALKXEMMNSA-N	557.647	3.103	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)C[C@@H]1C[C@H]2CC[C@H]1C2	962048228	XFRHCTOTPDIGOP-ZNFMRKJQSA-N	503.643	3.420	0	1	KGAF	
Cc1ccc(S(=O)(=O)NNC2=C[C@@]3(CCC2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc23)cc1	962719285	SXFOZVFTAZIWSJ-IFMALSPDSA-N	513.513	3.498	0	1	KGAF	
CN1CCc2c(Br)cccc2[C@@]12[C@@H](C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl)C(=O)[C@H](O)C[C@H]2O	963270013	NGRFCDAYYLWTTR-VLMJQKPGSA-N	668.912	3.462	0	1	KGAF	
C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C	1772621483	ORJUFFWHQSMCPV-NEQUZMBTSA-N	792.028	3.006	0	1	KGAF	
CNC(=O)CN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772638033	QBTVXLDXWFVEJI-UHFFFAOYSA-N	558.977	3.483	0	1	KGAF	
Cc1ccccc1-n1c(Cn2cc(CNS(=O)(=O)c3ccccc3)nn2)nc2cccc(C)c2c1=O	1857757466	HGQNOSIJGHSGJJ-UHFFFAOYSA-N	500.584	3.121	0	1	KGAF	
Cn1cnc(-c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c(C(N)=O)c2)c1	1857760040	XJIIVPVOGYFVME-ICSRJNTNSA-N	521.471	3.040	0	1	KGAF	
COCCNC(=O)C[C@@H]1c2nc(NC(=O)c3cccs3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356309921	YTVAFYADYJWRSY-XZKOGBBNSA-N	507.678	3.025	0	1	KGAF	
C[C@H]1C[C@H]([C@H](O)C(C)(C)O)OC2=C1[C@@]1(C)CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O	2356434882	IIHICYGHKVCENW-NMWKQTMGSA-N	620.824	3.025	0	1	KGAF	
CC(C)=CC[C@@H](O)[C@H](C)[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356458352	LRONDGZWCVNLRJ-JCEBMGGBSA-N	578.787	3.073	0	1	KGAF	
C[C@]12C[C@@H]3O[C@]45OCO[C@H]4CCO[C@H]5O[C@@H]3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C3=CC(=O)OC3)=CC[C@@]12O	2356474212	IVCXTUYMFCCJSE-SJQRCOGSSA-N	512.599	3.293	0	1	KGAF	
COC(=O)[C@]12Oc3c(c(O)cc(C)c3-c3ccc4c(c3O)C(=O)C[C@](C(=O)OC)([C@@H]3OC(=O)C[C@@H]3C)O4)C(=O)[C@@H]1CCC[C@H]2OC(C)=O	2356867809	WWKVIWLYLGDPLC-GLAUBIQXSA-N	666.632	3.121	0	1	KGAF	
CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C	15953053	KMLVYALFXPFUSH-KRWDZBQOSA-N	509.648	3.321	0	3	KGAF	
CCC/C=C/c1ccc(CN2[C@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCCO4)nn3)CCS2(=O)=O)cc1	72121521	BESDVCYHQMJCDR-PMHUYKBPSA-N	559.733	3.443	0	3	KGAF	
CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C	15942211	OJFKXHPCEWVHFU-BUSBOCRVSA-N	536.717	3.367	0	1	KGAF	
COc1ccc(C(c2ccc(OC)cc2)N2CCN(C[C@@H](O)CSc3ncnc4nc[nH]c34)CC2)cc1	22935769	CRCYMWHSZPNBNH-OAQYLSRUSA-N	520.659	3.230	0	1	KGAF	
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)C[C@@H](CC(=O)O)c1ccccc12	26398967	NADZKIPHPAUMCV-KBMIEXCESA-N	516.642	3.455	0	1	KGAF	
COc1ccc(-c2cccc(S(=O)(=O)N[C@H](Cc3cccc(CN)c3)C(=O)N3CCC(CCN)CC3)c2)cc1	44388357	VAZFEYPFKDVWTR-GDLZYMKVSA-N	550.725	3.298	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1	49823139	GKMWZWKXOZSMHT-CKYDXSRZSA-N	714.949	3.296	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=S)Nc1ccc(OC)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1	82164656	VONLODWFSLVXEC-GLSOUHKVSA-N	720.724	3.275	0	1	KGAF	
O=C(C[C@H](NC1CCC(O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1	84619514	AYLBMSKJSZBJAD-HMNPYRHBSA-N	594.801	3.154	0	1	KGAF	
COc1ccc(-c2nnnn2-c2cc(I)c(OC)c(I)c2)cc1O	84671350	RHOLOEHZMBHKRV-UHFFFAOYSA-N	550.094	3.261	0	1	KGAF	
COc1cc(CC2([C@@H](C[C@H](OC(C)=O)[C@H](CCCO)CC[C@H](C)O)OC(C)=O)CCNCC2)ccc1O	85596814	BPIUHOGDBPNQGP-RDSMWHQTSA-N	523.667	3.116	0	1	KGAF	biogenic,in-vitro
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(Cc4cccnc4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	95541468	ORLMNQBXVSEZET-XLTIUPLHSA-N	749.003	3.083	0	1	KGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(O)(c3ccns3)CC2)C1	95595807	UAISHSJUKZZNTF-UHFFFAOYSA-N	506.554	3.148	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	95832717	YSCQCTGAZBLHQU-UZEJHQAJSA-N	555.632	3.329	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95836275	XCPQPKOGNKSDIP-KCPMXOJXSA-N	519.646	3.333	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95838418	LNOVPNDSNHOZQV-CZBREUMFSA-N	619.737	3.096	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O	95847691	BXGPGKFCBHJKLK-BUEREQSYSA-N	538.670	3.235	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O	95849143	MJYNLHWFXPCVJP-WYEJZRMESA-N	570.643	3.014	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21	95891812	MZLAOYNCCFHIEG-UWWQBHOKSA-N	511.522	3.450	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95901806	UVPONYOZSFJNDG-YPLHNQGHSA-N	516.541	3.031	0	1	KGAF	
N=C(N)c1cccc(COc2cc(OCc3cccc(C(=N)N)c3)cc(C(=O)NC3CCC(N)CC3)c2)c1	98209244	UKPKEJBTCDGYRU-UHFFFAOYSA-N	514.630	3.412	0	1	KGAF	in-vitro
CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C	150518580	DENZMIJKOPPLPN-AVLBSWPKSA-N	916.130	3.033	0	1	KGAF	
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)N3CCc4c(F)ccc(F)c4C3)CN2C1=O	150602846	RWLZTVABBVYWEP-ABNWUDFVSA-N	763.861	3.326	0	1	KGAF	
COc1cc(C(C)C)c(Oc2cnc(NC(=O)CNC3CCN(C)CC3)nc2N)cc1I	164908356	SMHNRQRGWNGECD-UHFFFAOYSA-N	554.433	3.210	0	1	KGAF	
COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)c1	165779626	HVWOYRUHIIKYIQ-ZWXJPIIXSA-N	687.838	3.382	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O	238784903	NZSLQDJARYZBJR-JTBYAJPUSA-N	500.684	3.183	0	1	KGAF	
C[C@H](CC[C@@](C)(O)C(C)(C)C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2O)C(C)(C)[C@@H]1CC3	253664540	FWFBFASIWFTQFR-UOIZRQSGSA-N	827.062	3.023	0	1	KGAF	
COC(=O)[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]34C)C2(C)C)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H]1O	257479769	LZWQMJKDWBMYDJ-YRRJAIHHSA-N	809.003	3.063	0	1	KGAF	endogenous,in-man
CCCCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H]1C	299809974	ATIDEUREAKKFDY-RRJRARGRSA-N	805.104	3.365	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@H](C)CC	299874239	BBCNIXABYBLYOW-ROSOWXQZSA-N	546.709	3.300	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cc(OC)ccc3OC)C2)c1	299887927	ZQKTXJFBJSJAIA-XRODADMRSA-N	514.619	3.036	0	1	KGAF	
N=C(N)c1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1	587180453	OVTXOBBHRDRROR-LLVKDONJSA-N	547.138	3.004	0	1	KGAF	
Cc1ccc([C@]2(c3ccc(Cl)c(N)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587284682	LMBCFQNKZCIAST-XJSBJYOESA-N	662.091	3.384	0	1	KGAF	
C[C@@]1(c2cc(-c3ccccc3)sc2N)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314574	LSGVLSJRCBBRIW-JHFVFCPNSA-N	633.675	3.122	0	1	KGAF	
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](c2cnc3nc(O)nc(O)c3c2)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	587369416	HKRMFZDNEIRSSE-GUWQSNTQSA-N	947.089	3.341	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@](CF)([C@H](CC(=O)OC)NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)CC2=O	587466228	MOMFZIDEJPKVIA-DCRVXTBJSA-N	872.941	3.283	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12	587801995	JQFMYVQOVJXPPX-GJAJDEHISA-N	544.289	3.047	0	1	KGAF	
COc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OCCCNC(=O)Oc1ccccc1	653696850	JYFYPDLISHEQPP-UHFFFAOYSA-N	512.530	3.251	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(CC1OCCO1)c1cccc(C)c1C	961949928	LQARZDSYGBFDEW-DWDWHFOYSA-N	571.674	3.002	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(CC1OCCO1)c1cccc(Br)c1	961952450	OYLBEMLQDDBAJQ-HEWUYBSCSA-N	622.516	3.147	0	1	KGAF	
CCOC(=O)[C@H]1N(C)S(=O)(=O)c2ccccc2[C@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963442473	DACHGUAQXFIOGL-MLYIPFRESA-N	573.627	3.129	0	1	KGAF	
COc1cc2c(cc1OC)[C@](CS(=O)(=O)N(C)C)(C(F)(F)F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963809811	YKZAAIJABYYLKA-XMMPIXPASA-N	553.559	3.102	0	1	KGAF	
COC(=O)C1CCN(CCN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1	1772576330	LEYWBKALWDSWTH-UHFFFAOYSA-N	700.147	3.129	0	1	KGAF	
CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	1772650200	YIEPXLCUTDKDKC-MLWWNRHOSA-N	939.190	3.240	0	1	KGAF	
Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OC4COC4)cc3)n(C)c2c1	1857602564	KHZZDAYBMJWIJT-OAHLLOKOSA-N	504.992	3.347	0	1	KGAF	
CC(C)CCO[C@@H]1[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@]1(O)[C@@H](O)CC(C)C	2356293606	OJQABNNCVWXXLT-CUWLUDNGSA-N	658.697	3.218	0	1	KGAF	
CCC=CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O	2356312076	WFGNMSCJASVFQK-MPRYTQJHSA-N	975.886	3.142	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	2356446362	GFKKFJZHIQTYRK-BXPSTDHOSA-N	745.992	3.307	0	1	KGAF	
COc1cc(O)c(C(=O)O[C@H](C)CC(=O)O)c(C[C@H](C)OC(=O)C[C@H](C)OC(=O)c2c(O)cc(O)cc2C[C@H](C)OC(=O)C[C@@H](C)O)c1	2356456421	CMDJCHRKKBHENM-CXQPBAHBSA-N	678.684	3.187	0	1	KGAF	
O=C(N[C@@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1)[C@H]1CSCN1	2356631682	KWHOBGQIJKGTRD-NSISKUIASA-N	504.534	3.076	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(C(C)C)ccc(C)c2O)[C@H](OC(=O)C(C)=CC)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]1O	2356706233	YOJHCAJJTKUCCG-BDUDKQPFSA-N	664.745	3.487	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@@H](C[C@H](O)[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@@H]34)C5=O)C2)O[C@H](C)[C@@H]1O	2356733315	OOROMEHRXBCUBC-DVMWKISRSA-N	532.674	3.318	0	1	KGAF	
COC(=O)C[C@@H]1[C@H](C)[C@@]23O[C@]4(O)CC[C@@]5(C)[C@H](CC(=O)O[C@H]5c5ccoc5)[C@@]4(O2)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)C1(C)C	2356796441	NFVSJGMMXFNNGF-PEARTAIVSA-N	604.649	3.203	0	1	KGAF	
CC[C@H](C)CC(=O)O[C@@H]1COC(=O)[C@H](NC(=O)c2cccc(NC(C)=O)c2O)[C@H](C)OC(=O)[C@@H]1CCC(C)C	2356801017	QJMIKAOAOANZIG-GIGLUKGFSA-N	548.633	3.338	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(CC3=CCNC(N)=C3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C@@H](NCC)C=C1	2356828069	IRXVZPYYMYGFIV-ASMXTFINSA-N	618.731	3.194	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(N)=O)ccc1O2	768154	BOIYANRFMYVEHY-AREMUKBSSA-N	561.683	3.215	0	1	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NC)CC1(CCCCC1)O2	789297	CHELMMAWDYQCHC-GMAHTHKFSA-N	514.667	3.368	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12	26179451	QWWMADWOWSBTMM-VQFWCGETSA-N	538.648	3.140	0	1	KGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)COc4ccc(OC)cc4)ccc3nc2-1	27207573	GSVSINGKWJQEBV-LJAQVGFWSA-N	528.517	3.073	0	1	KGAF	
CCC(=O)[C@@H](F)CCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O	27559195	HURQULIIFFDWBP-HLYJKAJYSA-N	641.785	3.015	0	1	KGAF	
COC(=O)c1ccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1	29412590	ZMJUWFXCWLDAKQ-ALMGMPQLSA-N	662.761	3.145	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC([C@@H](C)N(C)[C@@H](C)C(=O)O)=C[C@H](Cc2ccccc2)C1)C(C)C)C(C)C	36139675	CFBIDGRJQSJSBP-AOCJIBNNSA-N	600.801	3.114	0	1	KGAF	
CCNC(=O)N[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2(C)C	40935053	XZPIHDUKWZLYNQ-RADWXHQJSA-N	517.618	3.066	0	1	KGAF	
COc1ccc(CSCCN(CCSCc2ccc(OC)cc2)CC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1	44430818	BQJBCORTYFKCDN-UHFFFAOYSA-N	544.699	3.188	0	1	KGAF	
NC(=O)CC12CC3C[C@@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2	68248726	OGDCZZKWKHHVSL-FRJJCECSSA-N	633.819	3.434	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	82197705	INDMAFNVDWEOFL-AXKFWSGESA-N	533.669	3.454	0	1	KGAF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O	84708372	TYSDUJZYVHSLHX-ACIRYHQQSA-N	674.803	3.371	0	1	KGAF	
C=CC1=C(C)[C@@H](Cc2[nH]c([C@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O	86041557	YPLJVRLRZHFNIJ-MXUAVAHLSA-N	630.698	3.124	0	1	KGAF	endogenous,in-man
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2n2cc(Cn3cc(I)c(=O)[nH]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1	95550556	NKMNFFRSQATFHI-RTOKGZNSSA-N	815.625	3.486	0	1	KGAF	
CC/C(=C(\c1ccc(OCCN(C)C)cc1)c1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccccc1	95618869	SSRNQFUJUAOPJD-RQERBUAFSA-N	563.647	3.267	0	1	KGAF	world
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95709150	CFOMXGLRUGTVCI-DYLHXGEVSA-N	518.614	3.073	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95775429	LPILWMFVJVLZEW-GOHWNWGWSA-N	637.802	3.027	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)O2	95854460	NWAFLBVTFDLZLX-FDTRYVBHSA-N	580.748	3.449	0	1	KGAF	
COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1F)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95868400	FHWULUJVRBXYIQ-QFIPXVFZSA-N	510.566	3.403	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCCCc1ccccc1	96901089	OIPRJSKBBXOUMD-PQWZODSDSA-N	692.666	3.222	0	1	KGAF	
OCCNc1nc(N2CC3C[C@H]4CC2C[C@H](C3)C4)c2nc(NCCO)nc(N3CC4C[C@H]5CC3C[C@H](C4)C5)c2n1	100406733	OVGSNNACDGAGFD-DFWDWNHLSA-N	548.736	3.258	0	1	KGAF	
COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@@H]2Cc3ccc(O)c4c3[C@@]1(CCN2C)[C@H]5O4	100851895	HUWWGEQBJZGBDA-XYNUXIMLSA-N	635.761	3.347	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104348418	MRCVRPNWDRSDFC-VSGBNLITSA-N	607.752	3.472	0	1	KGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)COCc1ccccc1)CC3)NC[C@H]1CCCO1	105228366	BYSAVDRQBMFXQK-HSZRJFAPSA-N	555.635	3.201	0	1	KGAF	
COc1ccccc1[C@H](CO)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3OC)s2)s1	169698060	ORLRLLGOCDWHGW-PMACEKPBSA-N	644.801	3.354	0	1	KGAF	
COc1ccc(C(S[C@@H]2[C@@H](n3ccc(N)nc3=O)O[C@H](CO)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	195420006	GZRPHSVPZRZRDD-OIIADRAWSA-N	561.660	3.187	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)nc3c2C(=O)N(CCOC)CC(C)(C)O3)cc1F	225299406	YQBFFXRLHSZVST-HDICACEKSA-N	542.612	3.051	0	1	KGAF	
O=C1[C@@H]2[C@@H](C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c3nsc4ccccc34)CC1)[C@H]1CC[C@H]2C1O	230122970	VKVBDORNIIAKBR-FLEYZCCHSA-N	508.688	3.227	0	1	KGAF	world
CC(C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H]([C@@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C	238734688	YCOHIMQJGPGODE-GTIWKBQKSA-N	584.717	3.067	0	1	KGAF	
C[C@H](C[C@@H]1NC(=O)[C@@H]2C[C@@]3([C@]45C[C@H]6C(=O)N[C@@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C1=O)C(F)(F)F	238783453	OKYNNBXIOLOLKU-FBQVCSKDSA-N	684.719	3.395	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@]34C(=O)O)C2(C)C)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	255201093	BVSGHFUJMZEKGT-WVWUUSRWSA-N	764.950	3.469	0	1	KGAF	
CC(=O)OC[C@]1(C)[C@H]2C[C@@H](OC(=O)c3ccccc3)[C@@]34CO[C@@](C)(C(=O)[C@@]5(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]5[C@H]3OC(C)=O)[C@@H]4[C@H]21	255214536	HBLTZTMUODEVKI-PXJIEZJASA-N	654.709	3.227	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)[C@H](O)C[C@@]24CC[C@H](C5=CC(=O)OC5)[C@@](C)(CC[C@@H]23)C4=O)O[C@H](C)[C@@H]1O	255261381	QPZMHMQJFSIUJO-VXIUJWIJSA-N	532.674	3.318	0	1	KGAF	
O=C(N[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)c1cccc(O)c1	299841401	ZPPQKUQBNIQTRB-NWSQWKLXSA-N	596.438	3.063	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCSC)C(=O)N2	299880923	NCGONILAFIGUQZ-QGUKFAFCSA-N	598.766	3.231	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c(C)c1	586933039	WRRHLIUECLXLQI-HNNXBMFYSA-N	580.115	3.145	0	1	KGAF	
CCOC(=O)CC[C@]1(CCC(=O)c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281344	DWGWHPQFNNZULG-VPBDRAKDSA-N	757.583	3.404	0	1	KGAF	
C[C@@]1(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320365	PPNWWEOEVADJPU-LMQCMXTLSA-N	726.156	3.266	0	1	KGAF	
CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O	587583892	VPHYSRDOVKRYFF-DCFHFQCYSA-N	505.479	3.277	0	1	KGAF	
CCOC(=O)[C@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963442471	DACHGUAQXFIOGL-JMEFODQWSA-N	573.627	3.129	0	1	KGAF	
NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1	1772626111	AUJGFSHEMLJHFI-UHFFFAOYSA-N	529.613	3.141	0	1	KGAF	
O=C(Nc1cc(F)c(F)c(F)c1)c1cc(Br)c(F)c(S(=O)(=O)N2CCC(O)CC2)c1	1857554813	BZMSTIKLIFGWNC-UHFFFAOYSA-N	511.291	3.403	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1	1857584074	WRVPVQAIXXARDJ-UIOOFZCWSA-N	641.754	3.400	0	1	KGAF	
Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1	1911580022	XOWKYWXMJYXVEB-PMVMPFDFSA-N	621.707	3.425	0	1	KGAF	
COC1=C(CO)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@@H]5N4[C@@H]3C[C@@H]3CCC4=CC[C@H](C)C[C@@H]4[C@]35O)[C@H]2[C@H]1CO	2356292814	JJJFWBXEOCXJSH-QHQILZJRSA-N	563.691	3.465	0	1	KGAF	
CC(=O)NCCS[C@@H]1CC(=O)[C@H](O)CCC(C)=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](CC(C)C)NC(=O)[C@]32C1=O	2356326428	XEUIJZSFKASMIJ-HTUJJXLZSA-N	518.720	3.213	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H]([C@@H]6C=C[C@H](c7cnc[nH]7)[C@@H]7NC(=O)C[C@H]67)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	2356517691	QUXHFFNXYYXKHZ-ZTDGOHNISA-N	838.052	3.036	0	1	KGAF	
CC(=O)OC(C)(C)CCC(=O)[C@@H](C)[C@@H]1[C@@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C	2356520079	ZFZUVOGTEOWRBB-RATCFKFSSA-N	694.903	3.045	0	1	KGAF	
CC(=O)O[C@H]1C[C@H](O)C[C@@H]2C=C[C@H]3[C@@H]4CC[C@@H]([C@](C)(O)[C@H](O)C[C@H]5OCC(=O)[C@@H]5C)[C@@]4(C)CC[C@@H]3[C@@]12C	2356544428	OQGUJEDWFILVGV-GXSXJEGCSA-N	518.691	3.430	0	1	KGAF	
CCCCCC(=O)O[C@@H]1[C@@H](OC[C@H](O)[C@@H](O)CO)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)CCCCCCCCCCCCCO	2356565923	QYCCCSUFDHWKRW-GAYSASAFSA-N	692.840	3.014	0	1	KGAF	
CC[C@H](C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@H]([C@@H](O)c2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C	2356671800	LXADJSSMLIATRP-SWRUDUKZSA-N	564.727	3.260	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](O)C[C@H](C)[C@@]13OC(C)(C)[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@H]3OC(C)=O	2356671864	OHBOUGPDFDVOIW-CDLJIYDOSA-N	652.693	3.429	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@]2(OC(=O)CC(C)C)O[C@H](COC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]2OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356674001	YMRWZFPYZFEZPK-SHCVWMEUSA-N	832.890	3.233	0	1	KGAF	
CNC[C@@H]1CCN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1	2356818628	DUURFHCNXICHSE-NTAXONKCSA-N	526.722	3.447	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@@]23[C@H](C2=C[C](N)NC=C2)C=C[C@H]3C(=O)O)c1O	2356850224	QZEPWYCWDDYSON-OBENHYMWSA-N	750.866	3.141	0	1	KGAF	
O=C1NCCOC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1	61948523	CHFYSNYKNVURIG-WGOABTGUSA-N	510.606	3.411	0	3	KGAF	
COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1	72139224	ITCPUQSIXXNOIL-CONSDPRKSA-N	727.779	3.041	0	3	KGAF	
Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O	786718	HYTFOMXQYZJECG-IZLXSDGUSA-N	540.664	3.060	0	1	KGAF	
COc1cccc(N2CCN(C(=O)COc3ccc4cccc(N5CCN(C)CC5)c4c3)CC2)c1OC	13606640	JHJZWCFGCZBIET-UHFFFAOYSA-N	504.631	3.336	0	1	KGAF	
CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C	15942209	OJFKXHPCEWVHFU-YTCYXLRUSA-N	536.717	3.367	0	1	KGAF	
CC(=O)NCC(=O)NCCCC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1	26377812	UOUWAGJWQZFXLA-AJQTZOPKSA-N	638.769	3.075	0	1	KGAF	
O=C(NCc1cc(F)ccc1F)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1	26749208	QAKKTLZWZARYJA-VWLOTQADSA-N	604.676	3.422	0	1	KGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F	28000211	RQBJCPKLQFRGBI-OTWHNJEPSA-N	513.557	3.386	0	1	KGAF	
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)S(=O)(=O)[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	28823853	XHVLSSRPTAAZFL-SWUTUFPFSA-N	624.759	3.173	0	1	KGAF	
O=c1c2c(n(Cc3c(F)cccc3F)c(=O)n1C[C@H]1CCCN1)CCN(Cc1ccc(Cl)cc1)C2	28864256	JXRZZUPPJWMGBX-LJQANCHMSA-N	500.977	3.300	0	1	KGAF	
CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12)C(C)C	38143657	CYNVLFGDEQQUPE-GGOSEFQZSA-N	546.580	3.196	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1	72148911	AWEYPBPXBQAOLG-DTXPUJKBSA-N	674.847	3.092	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CC(C)C)C(=O)N2	82165239	AUGZEVKLEDMUFN-LLZJGCNPSA-N	510.679	3.286	0	1	KGAF	
COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1	82197681	HIVRLKAOZNGRJC-RSXGOPAZSA-N	518.614	3.085	0	1	KGAF	
COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(OCCCOc2cccc([C@@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)c2)c1	95617125	KGJITJPRHVPTGJ-IKFSTVPESA-N	790.965	3.448	0	1	KGAF	
COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CCOCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95703462	QTNBYNGHMARMRP-NOMHHCBYSA-N	532.703	3.489	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95834483	DPCJYFXLXUKVAP-SEPYTNNBSA-N	550.077	3.229	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@@H](C)CO)C2=O	95846175	ICKGACFEFDAKAN-BSRJHKFKSA-N	567.108	3.411	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95848052	ZHPBAFDTCKOJCY-RLSLOFABSA-N	571.721	3.470	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95854245	BTLFULALILTTIG-KABRZNFWSA-N	509.603	3.116	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCc4cccc(F)c4)O[C@H](CO)[C@@H]2O3)c1	95900504	GERXZWRQFCUSQI-BTBRWJRTSA-N	556.612	3.336	0	1	KGAF	
COc1ccccc1-c1nnc(SCCCN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)o1	103237371	CWZICUPGPFBLEO-HHHXNRCGSA-N	571.654	3.303	0	1	KGAF	
C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118919762	TVPOLIFUNGGLJS-VVPCIPJRSA-N	505.696	3.440	0	1	KGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNC1CCOCC1	139436489	XWGWUMITQBXYAT-SFTDATJTSA-N	548.688	3.419	0	1	KGAF	
CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1	149763723	BCIPILGGOSCOMC-MHZLTWQESA-N	633.838	3.400	0	1	KGAF	
Cc1cn([C@H]2C[C@H](F)[C@@H](CO[P@](=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	169343498	LBYSPRPJYDWNSN-DBIQRBPUSA-N	561.503	3.396	0	1	KGAF	
CCCCOC(=O)N[C@@H](c1ccco1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cc(OC)ccc3OC)[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	169348259	KCMZRAUPKIIHFB-MHHARFCSSA-N	899.940	3.442	0	1	KGAF	
CN(C)CC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1	169698336	JBOQQOBAULBGND-UHFFFAOYSA-N	600.749	3.434	0	1	KGAF	
CC(=O)Nc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1	169703426	QKEJWAWYOXYNGG-UHFFFAOYSA-N	566.702	3.371	0	1	KGAF	
CO[C@@H](C[C@@H]1OC(=O)C[C@H](O)/C=C/CC(=O)[C@H](C)[C@@H](OC)[C@@H]2[CH]O[C@H](N2)[C@H]2[CH]O[C@H](N2)[C@H]2[CH]O[C@@H](/C=C/CC[C@@H]1C)N2)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC	255261949	QZWWDAQGNAOXEI-IDRXOPGBSA-N	846.052	3.264	0	1	KGAF	
CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(N)=O	261126392	KHDJJHQOPWRTEH-JKKSUWLNSA-N	616.759	3.265	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O	299870853	WYEPQFSGRHMHJB-BWBQVKFQSA-N	775.004	3.429	0	1	KGAF	
CCCCNS(=O)(=O)c1ccc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c2c1	586933285	OUBJRBOEDIBWIJ-UHFFFAOYSA-N	569.665	3.385	0	1	KGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1	586952865	OSUHJHXOHFPBAL-QFIPXVFZSA-N	565.718	3.494	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(OC)ncc4[nH]3)c2)cc1	586954186	XSXWJUSCPXSWKG-MDZDMXLPSA-N	564.624	3.264	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Cl)ncnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205771	UCEIATFABFWUSA-LIEFOEBCSA-N	568.034	3.028	0	1	KGAF	
CC1=C(CCN2CCC(c3noc4cc(F)ccc34)CC2)C(=O)N2CCC[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]2N1	587293018	JLTFZVWCVVNJCO-MOXQJAALSA-N	842.874	3.010	0	1	KGAF	
Cc1nc2ccccn2c(=O)c1CCN1CCC([C@]2(c3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587295354	SXNZBWSXDQJKTO-SKVOEFKDSA-N	809.844	3.202	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC2([C@H]4CCCCC[C@H]2CN(Cc2ccccc2)C4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587304507	IPTXAUUMDHRVBB-YAKWRIDUSA-N	673.759	3.347	0	1	KGAF	
COc1cccc2c1[C@]1(C=C(c3ccccc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313042	DUBRGKMSTVOGJO-QCHCXUROSA-N	668.651	3.234	0	1	KGAF	
COc1cnc2ccc(=O)n(CCN3CCN(C(=S)Nc4ccc(Br)cc4)CC3)c2c1	653804943	XYBNTIJUBJFFOQ-UHFFFAOYSA-N	502.438	3.182	0	1	KGAF	
CCOC(=O)[C@@H]1CNC(=O)[C@]12c1ccoc1C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21	963195332	LFNNXGWKUHWHNI-BOSRLCDASA-N	530.533	3.044	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc(F)c(-n3cc(-c4cnc5[nH]nc(OC)c5c4)nn3)c2F)c1	1857583359	UHROCBRCFGCHAX-UHFFFAOYSA-N	513.486	3.302	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCO[N+](=O)[O-])OC1=O	1911575223	CWYGIIOQIZWEGX-KSQDURQCSA-N	641.794	3.052	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)N(C)C(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O	2356323485	LMUYCADAZNMKRY-WHGSYYFXSA-N	882.138	3.458	0	1	KGAF	
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]3OC(=O)C[C@@H](C)[C@H]3[C@@]12C	2356638102	RKTWPXXLEHCPIO-RORQMREZSA-N	590.754	3.353	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC=CC[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C=C[C@H]1C	2356661279	VRTOYGUQNUQDJB-ONZWJNLSSA-N	734.968	3.492	0	1	KGAF	
CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1OC(=O)c1ccccc1	2356730079	FAZUIGXOWOIOEH-USHMZBSOSA-N	506.507	3.027	0	1	KGAF	
CC=C(CNCC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)CC2=CCNC(N)=C2C2=CCC4=C2[C@H](CC2=CN[C@@H](N)C=C2C4)[C@@]1(C)O3	2356812289	BTAYNUVYGZIEHA-AZBGCKRYSA-N	707.828	3.143	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C[S@@](=O)c1ccc2ccccc2c1)NS(C)(=O)=O)C(=O)NC(C)(C)C	26740769	OXGKMNBMJKSNRS-KNFAEDOQSA-N	658.887	3.420	0	1	KGAF	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)CP(=O)(O)O	27414652	PMPHQERBFUZNST-RYRVMRHHSA-N	591.601	3.132	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(N)=O	28460860	KHDJJHQOPWRTEH-HZUKCHMFSA-N	616.759	3.265	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	36153537	KZGJMDFWRSCWQN-OZNIXHKMSA-N	637.674	3.444	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CCO	36190967	WRZHRSLTVLZDMT-RACKDBBVSA-N	629.758	3.402	0	1	KGAF	
CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1	38147168	YRGVKLWANSKNPM-PNKSDJGKSA-N	564.727	3.070	0	1	KGAF	
CC(C)COC(=O)N[C@H](C(=O)CN(CC1CC1)C(=O)N[C@@H](CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1)C1CCCCC1	49780061	ZYVOUQPHEYPECI-NAYUSWPISA-N	697.830	3.104	0	1	KGAF	
CCC[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O	49850360	LIJYLBAVYQYJLJ-NYVOZVTQSA-N	677.689	3.088	0	1	KGAF	
CCCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1	58582103	DMOLKOQHXMCVGA-SFTDATJTSA-N	561.035	3.495	0	1	KGAF	
CCNC(=O)N1[C@H]2CC[C@@H]1CN(C(=O)OC1([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2	64527304	WQUXILRTVPBVCS-JTOYRKQZSA-N	581.135	3.446	0	1	KGAF	
COc1ccc(OC)c(CC(=O)NCCCCNc2nc(NC[C@H](C)O)c3cc(OC)c(OC)cc3n2)c1	82118501	MJMUHNBFFYXWLH-KRWDZBQOSA-N	527.622	3.008	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	82165297	VWKBGANTVCSYDJ-NOOLENRPSA-N	520.674	3.172	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198122	USZRCUURMNRQJG-JQZXIOIQSA-N	517.667	3.097	0	1	KGAF	
CCCCCC[C@H](C)CC[C@@]1(O)[C@@H](CO)O[C@@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)[C@H](O)[C@H]1O	85511836	SAGPAVZESWGZDL-MMMNTXTMSA-N	578.655	3.396	0	1	KGAF	biogenic,in-vitro
COc1cc(C[C@H](CO)[C@H](O)C[C@H](CCc2ccc(O)c(OC3CCCCC3)c2)OCO)cc(OCO)c1O	85595672	CWOCGZQEOFTZSV-NMVJMZGASA-N	550.645	3.016	0	1	KGAF	biogenic,in-vitro
COC(=O)[C@H](CCCCNC(=O)CNC(=O)OCc1ccccc1)NC(=O)[C@H](CCCCNC(=O)CNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	95549800	QFIZAUYTFAEGQO-HEVIKAOCSA-N	804.898	3.365	0	1	KGAF	
Cn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(C4CC4)nc4ccccc43)nc21	95552375	KPIFHLRJYDTTRQ-UHFFFAOYSA-N	530.677	3.399	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95850683	MGGWXKPPTWHTRQ-KERYWQKISA-N	595.718	3.417	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1	95886249	NCLXJUWBJLBIJP-RCTAOEEJSA-N	514.022	3.155	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1	96270849	GHDJZKVROXOXFN-CLJLJLNGSA-N	552.715	3.395	0	1	KGAF	
N=C(N)c1cccc(COc2c(I)cc(C(=N)N)cc2I)c1	96910492	ZAAHTBXZLPVJBH-UHFFFAOYSA-N	520.112	3.043	0	1	KGAF	
O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)nc(N3C[C@H]4CC[C@H](C3)O4)n2)cc1	100103004	JFCKMBPGXIYQDH-PZHPOIIISA-N	514.590	3.313	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCCC[C@H]3N(C3CCCCC3)C1=O)N2	100425570	QGCLCTDPCULJRD-SJLPKXTDSA-N	522.649	3.117	0	1	KGAF	
CN[C@H](C(=O)N[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)C(C)C	100822997	SBDJWBSJRCPRDV-RJHGYUHBSA-N	545.684	3.128	0	1	KGAF	endogenous,in-man
CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@@]23C[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)C(C)(C)O3	103195467	RDXSWFVBIRMSGY-MAKWRALYSA-N	552.620	3.459	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104607227	ZQKTXJFBJSJAIA-JHMXWDHMSA-N	514.619	3.036	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@H](NC=O)CC3)c1	141686138	JSDWCARVVZTNCH-NFBKMPQASA-N	537.469	3.471	0	1	KGAF	
COC(=O)[C@H]1C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1	148261500	SUZBNDHYJZTJGW-LIRRHRJNSA-N	515.929	3.072	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)c1ccccc1)[C@@H](C)O	169333181	CIZNXIPAQXGUOX-WJJSJDAASA-N	653.780	3.161	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](N)C[C@H](C)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	253689631	QOXABLLYGNDOCI-WYKSAAIISA-N	933.161	3.117	0	1	KGAF	
CC[C@]12C[C@]34CC(C(=O)OC)=C5Nc6ccccc6[C@@]5(CCN3[C@H]1[C@@H]1C[C@]3(CCO)[C@@H]5O[C@@H]5CN5CC[C@@]6(c7ccccc7N[C@@]16O2)[C@@H]53)[C@H]4O	255272591	VBBCDCULHAFSIK-QMJLJXNASA-N	678.830	3.241	0	1	KGAF	
C[C@@]1(CC(=O)O)/C2=C/[C@H]3N/C(=C\C4=N[C@@H](C[C@H]5N=C(/C=C(\N2)[C@H]1CCC(=O)O)[C@@H](CC(=O)O)[C@@H]5CCC(=O)O)C(CCC(=O)O)=C4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O	263620907	PTDGOSZHGZMQAZ-IIRIWOCESA-N	868.890	3.395	0	1	KGAF	in-vitro
CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	299874138	AWPTWHGTNHIRCN-RIEVBORMSA-N	543.064	3.347	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1	586933341	PRHIMCNDKKUTEJ-UHFFFAOYSA-N	533.610	3.139	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3c(Br)ccc(Br)c3[nH]2)[C@H](C)O)cc1	586939760	WQFYMZJKPRDYBX-XPTSAGLGSA-N	519.215	3.497	0	1	KGAF	
Cc1ccc(-n2cccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Br)c1	587281816	GAWODPCRWGJVRZ-PUJFXAHDSA-N	680.504	3.499	0	1	KGAF	
CCOC(=O)c1[nH]c2ccc(Br)cc2c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287596	VIQFHFIEDNKIPG-MUJIQBIMSA-N	712.502	3.058	0	1	KGAF	
C[C@H]1CCCN(CCCOc2cccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)C1	587302112	TYSXVTZLKMDGQV-DZDNIDJKSA-N	677.747	3.138	0	1	KGAF	
CCOc1ccc(-c2nc3ccccn3c2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587304046	YKXBQYGAXXDIHZ-SNNXWEQCSA-N	682.682	3.351	0	1	KGAF	
CCCC[C@@H]1Cc2ccccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587312095	JLNGTUISGPZFNX-OOPROVJCSA-N	604.652	3.154	0	1	KGAF	
COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c3c(O)cc(O)cc3O2)cc1O	587355047	CFJPHSCUFTZRLC-IRFKLPQCSA-N	706.628	3.222	0	1	KGAF	
COc1cc2c3c(c1)O[C@]1(C(O[C@@H]4O[C@H](COC(=O)/C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)cc4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O	587453889	PYLYRJIENIHOGS-YCIWWYOTSA-N	754.697	3.003	0	1	KGAF	
CCOc1ccc([C@@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1I	961952324	PVHBMYHZVUBUAL-OHSXHVKISA-N	627.479	3.471	0	1	KGAF	
CCOC(=O)CC[C@]1(c2cc(OC)c(OC)cc2OC)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963688121	RCMYISCDLMLWBF-RROHFTNDSA-N	606.672	3.413	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(OC)c(c2)/C=C\NC1=O	1772601801	ZBSVQPVKCVFMBL-RHMKNDBCSA-N	587.721	3.329	0	1	KGAF	
Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NC5CCN(C(=O)OC(C)(C)C)CC5)ncnc43)C2)n1	1772609668	ZHRBVPKKEHKSFH-KDURUIRLSA-N	506.611	3.475	0	1	KGAF	
CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN4C(=O)CC[C@H]4C3)n2c1	1857651377	RFEHDMWCQPDANQ-INIZCTEOSA-N	508.431	3.486	0	1	KGAF	
OC[C@H]1O[C@H](Oc2ccc(C=Cc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[C@@H]4c3cc(O)cc(O)c3)cc2)[C@@H](O)[C@H](O)[C@H]1O	2356374849	HWGLAKWMDNDFJI-UUDQLKFYSA-N	616.619	3.124	0	1	KGAF	
CCCCOC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]34C)C2(C)C)[C@@H](O)[C@H](O[C@H](OCC(=O)OC)C(=O)O)[C@H]1O	2356454690	SZEQSAPRFOQTFH-OLYXEORXSA-N	997.182	3.292	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC)[C@@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356661232	UMSTZRFDOWEQFS-PSGPPZMMSA-N	647.817	3.037	0	1	KGAF	
CCCC[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(C)C	2356713641	NYXCKHTXGGQENJ-MLCGBBJPSA-N	534.606	3.090	0	1	KGAF	
CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	66148827	VMBIRGFQPJGYHG-IAIFJXJZSA-N	640.785	3.027	0	3	KGAF	
CCOc1cc(OCC)cc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2cccc(OC)c2)c1	95599203	DTMVFYUZERPMML-UIOOFZCWSA-N	523.630	3.405	0	3	KGAF	
Cc1cccc2c1NC(=O)CN([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O	786736	YHTUJPCQUNQCPY-DWACAAAGSA-N	520.674	3.209	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O	3979945	QBBPIOZJQQZCKA-YRCZKMHPSA-N	607.755	3.278	0	1	KGAF	
CCOC(=O)CC[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1	14880291	LMIUALQNZXJHOG-TYFYUWPDSA-N	600.688	3.049	0	1	KGAF	in-vivo
CC(C)CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C	26289693	KDWKDCOYYOJJPC-QKDODKLFSA-N	597.757	3.101	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)c1ccccc1	26382278	QFRBODJINASZPA-WTOCPUKLSA-N	668.880	3.048	0	1	KGAF	
CS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2)C(=O)c2ccccc2)cc1	26746104	QUGZPYQHLGMTFR-UHFFFAOYSA-N	531.656	3.194	0	1	KGAF	
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cn2)NC(=O)c2cccnc2)cc1	28376714	JGVJWFRYFIRDTL-JOCHJYFZSA-N	623.489	3.319	0	1	KGAF	
CN(C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C	29463840	PGDGNBSJKAXWJD-MRRSUHGZSA-N	683.806	3.136	0	1	KGAF	
NC(=O)CC[C@H](NC(=O)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29564908	JRPZUJBBTQFMSA-KYJUHHDHSA-N	592.700	3.028	0	1	KGAF	
COC(=O)C[C@](O)(CCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4	85493136	WRCBXHDQHPUVHW-CDRKEARJSA-N	515.603	3.076	0	1	KGAF	biogenic,in-vitro
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCC1	95610231	CCRXOGOQFWDYFL-ALLIVDRVSA-N	790.012	3.039	0	1	KGAF	
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	95732019	HHBQEZHNSWTNJC-UZINWLIJSA-N	510.660	3.353	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2	95856254	ZJSYKXMVEOUFIY-YDIMBITNSA-N	517.671	3.411	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@H]21	95888351	DPTUGZGKCKYDIY-NZJKTDFXSA-N	539.604	3.278	0	1	KGAF	
COc1cccc(NC(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1	95893250	VRPVHEJOGHTQDQ-GVUKDKGQSA-N	537.613	3.470	0	1	KGAF	
Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1[C@@H]2CC3C[C@@H]1CC(S(C)(=O)=O)(C3)C2	103269490	SMINQQLTXMEOEU-QROXPKNFSA-N	517.113	3.204	0	1	KGAF	
COc1ccc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c(OC)c1	104487125	KARPFKPKPJKKAU-RRPNLBNLSA-N	545.636	3.279	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	104520279	MBBGKYRUQLOMEP-WRALFONMSA-N	558.075	3.327	0	1	KGAF	
COCCN(C)Cc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F	139601197	GUOUILRZLCKGJU-PMACEKPBSA-N	524.641	3.359	0	1	KGAF	
NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NC(=O)c3cccc(Cl)c3)cc1-2	149902331	QRJMXMOURLTSPI-UHFFFAOYSA-N	521.986	3.290	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](O)(c2cccc(C(C)C)c2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	161340654	TZDPQCNYMQMNAC-MOKXQFIHSA-N	674.861	3.207	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2CCCNC(=O)OCc2ccccc2)cc1	164197184	KNKCYLMEWLNKAW-CONSDPRKSA-N	643.741	3.354	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CC[C@H](F)C2)CN1	219832466	ROKBQGWENQLZGS-RZFNWQHOSA-N	515.624	3.281	0	1	KGAF	
CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	299818160	UTTLXGDLSXWDJI-TXESEYBXSA-N	729.949	3.282	0	1	KGAF	
O=C(NCc1ccccc1)Nc1ccc(NC2=NC=N[C@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@H]23)cc1	299838318	UOIQPVBUBCCGJD-VMPREFPWSA-N	557.699	3.316	0	1	KGAF	
COC(=O)c1cccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c12	586933034	WLLWUYXDXTVJRS-SFHVURJKSA-N	572.688	3.377	0	1	KGAF	
COc1cccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12	586937006	POKPCAFEAKNIDE-LJQANCHMSA-N	509.636	3.074	0	1	KGAF	
CN(C)S(=O)(=O)c1cccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12	586950337	UQUFDCJPZMWXNY-UHFFFAOYSA-N	514.585	3.052	0	1	KGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(F)c(Br)c4[nH]3)c2c1)N1CCOCC1	586960791	OPRRGTBWRDVZAC-UHFFFAOYSA-N	507.341	3.406	0	1	KGAF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C[C@@H](C)O1	586969886	PRNMPIXNHQTVPB-HDICACEKSA-N	554.698	3.433	0	1	KGAF	
Nc1cc(Cl)ccc1[C@]1(c2ccccc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290704	MIWAERKDBUBXNK-WVTCYKEDSA-N	666.054	3.214	0	1	KGAF	
Cc1[nH]c2c(Cl)cccc2c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292213	VAXJSLBRDRMCBO-FPWUQWQDSA-N	610.015	3.080	0	1	KGAF	
COc1ccc([C@@H]2O[C@@H]2[C@@]2(c3c[nH]c4ccccc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587304465	RJSXEKHVUPMVBW-JGVQDOTKSA-N	709.704	3.421	0	1	KGAF	
COc1ccc(C2CCC3(CC2)Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1	587308449	RESYGPMVDYMNBJ-MPLWGIRUSA-N	620.651	3.001	0	1	KGAF	
CC(C)CC[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310433	HUBQQQNABITEMN-NSBDNBHFSA-N	592.641	3.228	0	1	KGAF	
CCn1nc(C)c([C@@]2(CC(=O)C(=O)OC)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1C	963173385	LJDUBSVNYWQWLP-IERDGZPVSA-N	501.889	3.167	0	1	KGAF	
C[C@@H](OC(=O)COCc1ccccc1)[C@H](NC(=O)c1ncccc1F)C(=O)NCCCC(=O)OCc1ccccc1	1857643509	WAEUDKFJABAPKR-ZBLYBZFDSA-N	565.598	3.107	0	1	KGAF	
CCOC(=O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1	1857654995	SJMVJEQNNFEKJU-QFIPXVFZSA-N	530.647	3.213	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@]5(C)CC[C@H](C(C)(C)O)O5)[C@H](O)C[C@@]2(C)[C@@H]4C[C@H](O)[C@H]3C1(C)C	2356552248	KILZIJKCZIGLFJ-KKCFUSPVSA-N	664.877	3.471	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]23C[C@H]1OC3=O	2356614306	PLELFXNYDKNZMT-SIADGJEXSA-N	632.835	3.479	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@@H]2[C@@](C)([C@@H](O)C[C@H]3OC(C)=O)[C@@H]2C[C@H](O)O[C@@H]3C[C@H]([C@@H]4C=COC4=O)C(C)=C3[C@@]12C	2356784331	ODWKAOCCKSGGAU-WDTASPIHSA-N	600.705	3.355	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2CCC[C@@]34CCC[C@@H]3C=C[C@@H](C4)[C@](O)(CC(=O)O)CN[C@]3(C)C[C@H](Cc4cccc(c4)C2)N[C@@H](N)C3)[C@@H](N2CC=NC2)C[C@H]1O	2356832511	JVPFQVRKZMUMRK-CIXYWTAXSA-N	735.027	3.100	0	1	KGAF	
CNCO[C@@H]1Cc2c(cc(OC(CO)CO)c3c2C[C@H](Cc2ccc4c(c2)=CCN=4)c2cc(O)ccc2-3)O[C@H]1c1ccc(O)c(OC)c1	2356842982	NAMFKBFSEBBSAD-PJRVFAGSSA-N	652.744	3.040	0	1	KGAF	
C[C@@H](CCC[C@](C)(O)COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356863803	UTBBBXZUPUXYGZ-AUCBGBEMSA-N	532.740	3.325	0	1	KGAF	
O=C1OCCNC(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C/CC[C@H]1Cc1ccc(F)cc1	61948527	CHFYSNYKNVURIG-CCOAHYHTSA-N	510.606	3.411	0	3	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)(C)C)O[C@@H]2C	199743547	GQXAGEMULOTLRE-NXVUXZBBSA-N	609.720	3.111	0	3	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2	777686	UKORRAVHLHJJQP-RSXGOPAZSA-N	507.631	3.441	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	4333037	PMGRGWXJSMMCLB-XTEPFMGCSA-N	560.651	3.396	0	1	KGAF	
COC(=O)CCCCCCC(=O)Nc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1	26578503	OIWIOSZTPAALFP-DQIQZUARSA-N	600.697	3.487	0	1	KGAF	
NCCN(CCN)CCNCc1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1	26971823	ZYHFSYMFAQMVSZ-UHFFFAOYSA-N	518.537	3.167	0	1	KGAF	
CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3cccc(O)c3)C2)cc1	42877186	DKHZVOWFKMHNPB-SQHAQQRYSA-N	546.624	3.398	0	1	KGAF	
COc1ccc(OC[C@H](O)CN2CCN([C@@H](C(=O)NCc3ccccc3)c3ccc(C)cc3)CC2)cc1	84462405	KMHISVGFSBFXJA-GGXMVOPNSA-N	503.643	3.419	0	1	KGAF	
COc1cc([C@H](CO)CC(C)C)c2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccccc3)OC[C@@H]21	85488605	ROKOWDSWTQBKDO-QBUAKVFISA-N	652.693	3.374	0	1	KGAF	biogenic,in-vitro
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O	95735158	ZMBSZSRZHSICHB-WYEJZRMESA-N	506.578	3.204	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95833648	ROXPMFGZZQEKHB-PMAPCBKXSA-N	567.108	3.411	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)c3cnccn3)cccc2C1=O	95834157	CUAGWGKXWFAKJE-OHUGHZGNSA-N	503.603	3.081	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O	95849047	OBYISRQTVLJVSP-PBDKAQRYSA-N	551.688	3.457	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1	104332838	YBTNADGDNYHXBJ-LPPUWEFUSA-N	538.714	3.213	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	104364135	MCDXBWLTRWQPNY-RPBOFIJWSA-N	559.132	3.306	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	104370097	AANLTESHKOJMSG-UIOOFZCWSA-N	552.741	3.269	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCc1ccccc1	104526949	DVBMPLXKBLZJGC-VIJSPRBVSA-N	551.684	3.342	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1[C@@H](OC(=O)c2ccoc2)C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)[C@H]3O	137364704	KEFSSCNIGGZESY-LHEBDDKOSA-N	632.659	3.214	0	1	KGAF	
CCCC(=O)O[C@]1(C)CC[C@H](OC(C)=O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2[C@](C)(OC(C)=O)C[C@@H](O)[C@@H]1C(C)C	144248329	YCZBRNLJJMJIRM-HFIFSCEGSA-N	526.667	3.313	0	1	KGAF	
CN(C)[C@H]1C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1	148519303	PPBRIGWIDSBGOG-YWZLYKJASA-N	500.962	3.213	0	1	KGAF	
Nc1nccn2c([C@@H]3CC[C@@H]4C[C@@H](O)C(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	149136067	OJEKVHYUYBLOHH-BHIYHBOVSA-N	551.529	3.484	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CCC[C@H]1C(N)=O)[C@@H](C)CC	169685632	SGDAUSXMFBMTLE-IQVSKSQTSA-N	735.883	3.117	0	1	KGAF	
Cc1nc(C)n(CCCc2ccc(N3CCC(NC(=O)N4CCN(C(=O)C5=CC=C[C@@H]5C)CC4)CC3)cc2)n1	169703277	IGZZVSIUJUMJGN-QFIPXVFZSA-N	531.705	3.483	0	1	KGAF	
O=S(=O)(NCCO)c1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)cc1	222025696	NQPBVWMBFFKRSR-MDZDMXLPSA-N	556.648	3.222	0	1	KGAF	
C[C@@]1(c2cccc(Cl)c2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286444	QQDVPFUQTVNGPB-KZOOMRORSA-N	605.423	3.118	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC2(CCC(c4ccc(F)cc4)CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292086	CXAOMPPARRMJCO-XIXQWJQQSA-N	608.615	3.132	0	1	KGAF	
C[C@H]1CCC[C@@H](C)N1C(=O)Cn1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587298644	BNXOEGRUXJNKFR-SIZMODSWSA-N	714.768	3.381	0	1	KGAF	
COC(=O)c1cccc(COc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587305540	FTJMLTCVURLXTI-COBYIGCBSA-N	686.666	3.003	0	1	KGAF	
COc1ccc(-c2ccccc2[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587307942	PBHYUEGTSQGQBF-CBECFOCPSA-N	642.657	3.487	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccccc2-c2ccc(O)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587312940	AGSIZBJLCDDASN-CUOCVEGISA-N	614.603	3.010	0	1	KGAF	
C[C@@]1(C[C@@H](c2ccccc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320078	NVZKUQQUXLEKFM-BDWXUISQSA-N	724.715	3.247	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CCCC[C@H]2[C@@H]1CCCCCN1	962041909	GWZTYGGRLMEFKM-GSJYHJNZSA-N	546.712	3.296	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1c(N)n(CC(C)C)c(=O)n(C)c1=O	962986400	BWUCDDUFGKILFC-AREMUKBSSA-N	569.058	3.203	0	1	KGAF	
COC(=O)C1=C2CCCCCN2C(=O)C[C@@]12c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N	963156442	JBJUOWFMTMFHEX-GDLZYMKVSA-N	519.598	3.413	0	1	KGAF	
O=C1NC2(CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@H]1Cc1ccccc1	1772650330	YZUVWQGWIYOQGI-KYJUHHDHSA-N	582.745	3.485	0	1	KGAF	
C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4cc(F)ccc4C3)c3cc(Br)ccc32)C1	1857556901	SGFLLRQDMOQUFI-UHFFFAOYSA-N	539.405	3.254	0	1	KGAF	
COc1cc(C(N)=O)cc2nc(NC(=O)c3cccn3C)n(CCCNC(=O)OCc3ccccc3)c12	1857568119	XEKNCDRYGWAELA-UHFFFAOYSA-N	504.547	3.051	0	1	KGAF	
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1	1857601015	AKPOTJIMZXGFLY-UYBHOETKSA-N	923.173	3.105	0	1	KGAF	
CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OCc1cn(CCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nn1	1857610400	ZQAQCFWBYAITEW-CRKYASBOSA-N	814.966	3.333	0	1	KGAF	
Nc1ccc(S(=O)(=O)N2C(=O)[C@@H](c3ccccc3)N(S(=O)(=O)c3ccc(N)cc3)C(=O)[C@@H]2c2ccccc2)cc1	1857760280	QUOALYCSYFNATG-WMPKNSHKSA-N	576.656	3.082	0	1	KGAF	
CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1	1911577026	UUBCXVFAAIQXFP-WMHYTQGESA-N	635.709	3.169	0	1	KGAF	
COc1ccc2c(c1OC)O[C@H]1c3c(Cn4cc5cc[nH]c5c4)cc(O[C@H]4O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC3(CCCC3)[C@H]21	2356510102	NPHKBVJKTKABID-WLMUEVJVSA-N	720.728	3.162	0	1	KGAF	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@H](O)[C@@]1(C)O	2356614804	IJVMAHVXIZKYBM-FWGNVRSASA-N	729.949	3.017	0	1	KGAF	
CC(=O)O[C@H]1CC[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]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]4C2(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	2356708894	HFLXUIGHSYNAPZ-COOXSYMGSA-N	909.120	3.243	0	1	KGAF	
COC(=O)[C@]1(Cc2ccc3c(c2)C[C@H](OC(C)=O)C(C)(C)O3)OC(=O)C(O)=C1c1ccc(OC(C)=O)cc1	2356786405	AQBHBPBJANNJKW-RBISFHTESA-N	524.522	3.238	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c([C@H](CCO)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C](N)C=C1	2356874831	WNNAQMPWAZHQQB-YBGRKZRRSA-N	631.706	3.156	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C2=O	95846344	PIEYFDPEULDOHU-GCKMJXCFSA-N	530.626	3.205	0	3	KGAF	
Cc1cccc2c1NC(=O)CN([C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)C2=O	786742	YHTUJPCQUNQCPY-SKCUWOTOSA-N	520.674	3.209	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCCCCO)c2=O)cc1	13527044	UCXIDRXUYGEBNH-UHFFFAOYSA-N	511.026	3.129	0	1	KGAF	
CN1CCC[C@H]([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O	27991895	SNOAGTBFNMJEBZ-ABVIYVDXSA-N	652.837	3.258	0	1	KGAF	
O=C(NC1CCN(Cc2ccc(OCCN3CCOCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1	28884078	CRHMTDYCSHOAOU-UHFFFAOYSA-N	527.568	3.177	0	1	KGAF	
CN(C)S(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1	28979627	LLWQJQVMOJMEHD-XUDAUXSOSA-N	567.114	3.409	0	1	KGAF	
O=C(OCOP(=O)(O)O)c1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O	29412453	MSJSXYMWNVMNOI-UHFFFAOYSA-N	508.729	3.447	0	1	KGAF	
CN(C)CCSc1nc([C@H]2COc3ccc(C(=O)NCCN4CCOCC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12	66100666	FJBBTKNLUZFOHY-XMMPIXPASA-N	587.750	3.454	0	1	KGAF	
CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O)C(C)C	71281564	XATLFNNWPYBONL-FTHTZSPESA-N	613.733	3.208	0	1	KGAF	
COc1ccc(CCCC(=O)N(C)CCN(C)c2nc(NC[C@H](C)O)c3cc(OC)c(OC)cc3n2)cc1	82118212	JEDLZVZCAUBJKM-IBGZPJMESA-N	525.650	3.366	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1	95820818	FZDXLENYXHKFRO-VXLXPWSCSA-N	629.736	3.414	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95821669	WCIPZIUGQUIAMY-QSAFDGGLSA-N	655.195	3.215	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95832534	VMVOJYJJAFARNC-ZYLNGJIFSA-N	558.726	3.225	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95845780	FTHSYOCLCTUJQN-LLJLJFOGSA-N	585.683	3.476	0	1	KGAF	
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)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O	96086247	CAEARXJBKWWZOC-VWBQBHFSSA-N	929.925	3.450	0	1	KGAF	
CCOCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1	96270967	FRAKKZHPHPSOEH-CYBMUJFWSA-N	507.506	3.446	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2(Cc3ccccc3C2)[C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(=O)NC1CC1	96939030	AQYYJZAJJJAMNQ-YCODDQNZSA-N	753.945	3.205	0	1	KGAF	
CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1	100382131	WYUGQOIRDIKGIM-OKILXGFUSA-N	508.446	3.168	0	1	KGAF	
COc1ccc(Cn2c(NS(=O)(=O)c3ccc(OC)cc3)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1	100740318	IPORQBCLYQZQEE-UHFFFAOYSA-N	565.652	3.046	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)CCc4ccc(F)cc4)CC3)nc(NCCCn3ccnc3)c2cc1OC	105127897	XUOTWWUJVUGLSM-UHFFFAOYSA-N	590.704	3.356	0	1	KGAF	
CC(C)[C@@H]1OC(=O)/C=C/C=C\C=C/C=C\C=C/C=C\C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\[C@@H]1C	169331849	LSYAYTGVPHMMBZ-ZLJBPNRDSA-N	720.941	3.102	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Br)cc2)CC1)C(=O)C(=O)NC1CC1	169702097	UHNROXZSASTRFP-PUHATCMVSA-N	665.006	3.320	0	1	KGAF	
OC[C@H]1O[C@@H](Oc2cc(/C=C\c3ccc(O)cc3)c3c(c2)O[C@@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	238735681	NHYFNLFVNSLRES-JZUHKNMQSA-N	616.619	3.124	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	254081900	ZOWMLPZAWVHMAH-UGTQWUJRSA-N	882.190	3.451	0	1	KGAF	
C/C(=C/CC[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(=O)C[C@]12C)CO	255199356	BHGPYRWYIIFMBM-GYGQJHNTSA-N	634.851	3.426	0	1	KGAF	
CN1CCN(c2ccc3nc(CCNS(=O)(=O)c4cc(Br)ccc4Br)[nH]c3c2)CC1	586943024	LYFPDZOINFQACK-UHFFFAOYSA-N	557.312	3.361	0	1	KGAF	
CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1	586949782	ZGIQNLPYJWSAHV-UHFFFAOYSA-N	504.956	3.254	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CC2CC2)(c2ccc(Br)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281443	GPGDEPFOBBZCHD-YRVPZOQWSA-N	655.494	3.354	0	1	KGAF	
CCN(CC)c1ccc(-c2nn(C(=O)CS(=O)(=O)Cn3cc(Cl)cn3)c(=O)c3ccccc23)c(O)c1	587667720	RFSRMCFGOHZHEU-UHFFFAOYSA-N	530.006	3.178	0	1	KGAF	
COc1ccc2cc3[n+](cc2c1OC(=O)N1CCN(C2CCN(C)CC2)CC1)CCc1cc2c(cc1-3)OCO2	653894810	NIIXNAPSBLKZDL-UHFFFAOYSA-N	531.633	3.298	0	1	KGAF	
CN(C)CCN1C(=O)[C@@]2(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2cc(Br)ccc21	962690489	AWDPFQUVURWTNZ-UTKZUKDTSA-N	530.316	3.358	0	1	KGAF	
CCOC(=O)CN1C(=O)[C@@]2(c3ccccc3C[C@@H](C(=O)O)N2C(=O)c2cc(Cl)c3c(c2O)C(=O)O[C@H](C)C3)c2ccccc21	962964455	GBKPEGQAPPBOFS-XYRKLHBQSA-N	619.026	3.452	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)[C@]1(COC(=O)c2c(C)cccc2C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C)C(C)C	963155234	YKJUUUONJDHMFA-JRLXQRCESA-N	909.028	3.117	0	1	KGAF	
COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@]2(C=C(CO)OCC2=O)N1C(=O)OCC1c2ccccc2-c2ccccc21	963376720	AHVODIAYLIUTRK-JTSJOTPCSA-N	541.556	3.412	0	1	KGAF	
CN1c2ccccc2[C@]2(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)[C@@H](C(=O)Nc2ccc(Cl)cc2)S1(=O)=O	963701764	IRNLZKDMNKKURN-QGHWIGIDSA-N	675.163	3.403	0	1	KGAF	
COc1ccc([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)C(=O)c2c[nH]c3ccccc23)cc1OCC(N)=O	963817784	PWQUCFJYDFOEGQ-HHHXNRCGSA-N	543.576	3.415	0	1	KGAF	
CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C	1772599543	KSAKMNJFOKNIAA-UHFFFAOYSA-N	526.523	3.378	0	1	KGAF	
NC[C@@H]1CCCN1C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1	1772615082	VYWOXOFKOATHII-HNNXBMFYSA-N	544.950	3.050	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)(C)C	1772640458	BXUMCONSCCQTOW-ZFWZKGEASA-N	630.595	3.174	0	1	KGAF	
C/C(=C/C=C\C=C\[C@H](C)C(=O)O)NC(=O)C[C@@H](O)/C(C)=C\C=C/C=C(C)/C=C/C=C/CCCNC(=O)[C@H](CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857586905	BQBUUZRTJGMUFE-FYJVYIIKSA-N	744.923	3.279	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2nccc(=Nc3ccccc3-n3cccn3)[nH]2)c(OC)cc1N1CCN(C)CC1	1857633693	ZOBKQTZMSDRNLK-UHFFFAOYSA-N	525.617	3.456	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C(F)(F)F)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O	1857742616	KNJLVFQFLFQKTC-KNVANFEOSA-N	741.786	3.363	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C[C@@H]3[C@@H](C(=O)[C@@]1(C)[C@@H]1CC[C@]4(C)C(=CC(=O)O[C@@H]4c4ccoc4)[C@]13O)[C@@H]2OC(C)=O	2356441679	BACFPJKYNKORNP-OCDVFCMOSA-N	526.582	3.307	0	1	KGAF	
CCOC(=O)C[C@@H]1OC(C)(C)C2=C1C[C@@]13CC[C@]4(C)C(=O)[C@H](C)[C@@H]5[C@@H]6OC(=O)[C@H](C)[C@@H]6O[C@@](O1)(C(=O)[C@@H]3[C@@H](OC(C)=O)C2)[C@@H]54	2356467305	LFFSDTHWFZQTRP-AMVVLRJOSA-N	614.688	3.001	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)C[C@H](O)[C@@H]1O	2356508291	DZQHIQWATQNREF-GABPFDPHSA-N	502.648	3.405	0	1	KGAF	
CCC[C@H](O)C[C@H](O)CC(=O)CCc1cc(OCn2cc3[nH]cc(Cc4cc(C(N)N)ccc4CO)c3c2)c(O)cc1O	2356595683	PPJMBHNXCPTNRO-AHWVRZQESA-N	594.709	3.220	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](c3ccoc3)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@H]1O	2356600883	CYXFQNHBKNUWEH-LZPXGPARSA-N	755.943	3.226	0	1	KGAF	
CO[C@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@H](C2)[C@@H](O)C[C@@]2(O)[C@@H]4[C@@H](OS(=O)(=O)O)[C@@H](O)[C@@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)[C@H](OC)[C@@H]1O	2356672541	NMRPSKYFDVMQGT-BVVBADTGSA-N	692.909	3.095	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	66136446	IRMPOCWSMNNYEQ-DSNGTPCMSA-N	623.700	3.306	0	3	KGAF	
O=C(Nc1ccccc1)c1nc[nH]c1C(=O)NCCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1	66138305	MSKWIAQHDZQSEY-UHFFFAOYSA-N	542.600	3.358	0	3	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)Cc3ccccc3OC)C2)c1	785534	SRKDQUISDOMOBP-AHWVRZQESA-N	503.599	3.331	0	1	KGAF	
CC(C)[C@H](C(=O)N[C@H]1C(=O)Cc2ccccc21)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CO)NC(=O)COc1cccc2ccccc12	26574350	IFRLIAHWNDKZQH-IXPQRLSKSA-N	687.834	3.128	0	1	KGAF	
O=c1[nH]c2c(O)ccc(CCNCCCNS(=O)(=O)CCOCc3cccc4ccccc34)c2s1	26950010	BIOCSQBHETWAPD-UHFFFAOYSA-N	515.657	3.107	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N1[C@@H](C(=O)N(C)Cc2ccccc2)C[C@H]2CCCC[C@H]21)[C@H](C)O	27703856	UKLJHVZDGRSRNQ-RHRKTTBYSA-N	643.785	3.033	0	1	KGAF	
Cc1cccc(S(=O)(=O)N2CCC(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(C)(=O)=O)CC2)c1	28714177	PDGLKAQGZQQCFD-UHFFFAOYSA-N	514.673	3.047	0	1	KGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCSCC2)cc(N2CCCC2=O)c1	28978385	JKMKQSJNAYENGT-IZZNHLLZSA-N	510.704	3.432	0	1	KGAF	
CCOC(=O)[C@@H](C)N(C(=O)OC(C)(C)C)S(=O)(=O)N(Cc1ccccc1)[C@@H](C(=O)OC)C(C)C	36383145	SVSCFQHRGARECX-IEBWSBKVSA-N	500.614	3.120	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(Cc2ccccc2O)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49793899	RCPBYNLDEINXKA-WKRKAGLOSA-N	637.822	3.174	0	1	KGAF	
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=C/C(C)=C/[C@H]1CO	49937653	VOQJJAIZNUTYMH-QROZBRJSSA-N	694.951	3.181	0	1	KGAF	
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COc1cccc(S(=O)(=O)N2CCN(C(=O)CN(C)c3ccc(Cl)c(Cl)c3)[C@H](CN3CCCC3)C2)c1	58553281	ZMJUQDVSPDXHHZ-HXUWFJFHSA-N	555.528	3.436	0	1	KGAF	
O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3ccc(C(F)(F)F)nc3)CC2)C(=O)N1	72108497	XTZTWPVOIONTJV-UHFFFAOYSA-N	567.524	3.302	0	1	KGAF	
COP(=O)(OC)O[P@](=O)(OC)O[P@](=O)(OC)OC[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O	82150059	KZAOMCHSIGBHBC-KLZUBQIUSA-N	596.310	3.099	0	1	KGAF	
CC1(CO/C(C(=O)Nc2cccc(Cl)c2)=C(/C=N)N2CCN(S(=O)(=O)NCc3ccc(F)c(N)c3)CC2)CC1	84652207	OBDDSIBFYLHXAP-IDFMNWTKSA-N	579.098	3.330	0	1	KGAF	
Cc1ccc(CCC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	95542931	VYYATNLXPUPPID-FBBJYXRJSA-N	839.991	3.489	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	95612802	YOSDIEMVUOHXLT-AXXAOYNRSA-N	789.034	3.011	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1	95702226	KQLIECALNJASHC-TWOQFEAHSA-N	517.486	3.256	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95822828	LPILWMFVJVLZEW-BVFVYWQFSA-N	637.802	3.027	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95826139	MHWCNAZAHRWTDB-OHUGHZGNSA-N	516.683	3.404	0	1	KGAF	
CC[C@@H]1/C=C(\C)[C@@H](O)[C@@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	96248099	NOQNPBXNHMZMTC-LMDQPRHJSA-N	808.019	3.444	0	1	KGAF	
C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N(C)C[C@H]1OC[C@H](N)CO1)N1CCN([C@@H]2CCCN(c3ccccc3)C2)C1=O	100824133	KUMPYNAQSAMMEH-OEBFQYBYSA-N	574.726	3.205	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)C(=O)c1ccccc1	104503792	QZKXMTYYZDMHSJ-OIFRRMEBSA-N	557.691	3.097	0	1	KGAF	
COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1	104762539	PPPNUSSAPSVYSG-ZOHCZKGUSA-N	550.700	3.108	0	1	KGAF	
COc1ccccc1CNc1nc(N2CCN(CCNC(=O)c3ccoc3)CC2)nc2cc(OC)c(OC)cc12	105126059	RYQCSMNBCHZNNP-UHFFFAOYSA-N	546.628	3.413	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cc(F)ccc4C)C3)nc(NCCCN3CCOCC3)c2cc1OC	105128484	JQCKBICARZDUPU-NRFANRHFSA-N	552.651	3.237	0	1	KGAF	
CCOC(=O)C1CCN(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)CC1	139046936	PILANJSDZDUBHZ-SFHVURJKSA-N	521.618	3.197	0	1	KGAF	
C=CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1	218803343	VTXXHVJJIYQXPI-DEOSSOPVSA-N	600.565	3.201	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCNCC5)cc4OC)nc32)c1	220906327	XEGULZUJALTRNC-UHFFFAOYSA-N	511.586	3.375	0	1	KGAF	
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](CCNCCc2ccccc2)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	253697353	QLRWVXLPHBQDEB-WGMVWGJDSA-N	877.126	3.196	0	1	KGAF	
CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C	255271947	UQJQTTWTWOTMGK-BNHLDAGHSA-N	511.615	3.402	0	1	KGAF	
CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@@H]3OC(=O)CC[C@]1(O)[C@H](OC(=O)c1ccccc1)[C@@H]32	255287029	ZHFSHSINQXHDKT-IBUYTAQZSA-N	788.840	3.071	0	1	KGAF	
CCOC(=O)c1cc(Br)c2[nH]c([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)nc2c1	586940425	QKHBAWHYELIPHB-IBGZPJMESA-N	549.447	3.453	0	1	KGAF	
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COC(=O)c1ccc(-c2cccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1F	587290293	JDHFVPTWBXCGNO-VXUDEVRBSA-N	688.657	3.404	0	1	KGAF	
CCCCC[C@@]1(C(C)(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310794	LVJHMRJIPYCZEY-QULIRHMPSA-N	572.651	3.261	0	1	KGAF	
C[C@]1(c2ccc(-c3cccc(C(=O)O)c3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587321723	UNUROEOWIDQWTK-KQIFFABSSA-N	656.640	3.177	0	1	KGAF	
O=C(O)CC[C@@]1(c2ccc(-c3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587323301	ZTZALGXMWHVOGO-QCHCXUROSA-N	670.667	3.323	0	1	KGAF	
S=C1N[C@@H]2C(I)=C(I)C(I)=C(I)[C@H]2N1	653730552	RMEHODIGBABBTK-PHDIDXHHSA-N	655.806	3.378	0	1	KGAF	
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CC(=O)O[C@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1	1772606372	AGDIWSDYRLWGIC-OODQMOGOSA-N	574.623	3.162	0	1	KGAF	
Cc1nc2cnc(N3CC(NC(=O)CN4CCOCC4)C3)cc2c(=N[C@@H](C)c2ccc(-c3ccccc3CN(C)C)s2)[nH]1	1857587834	SRLSKYFOIDUEKP-NRFANRHFSA-N	600.793	3.355	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/C4CC4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1	1857607625	SWYXVEZLVQXMNB-AATRIKPKSA-N	544.656	3.353	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@H]2OCCN[C@@H]2c2cccc(C(F)(F)F)c2)cc1F	1857638966	LYMPFPNZOWWYPE-IAGOWNOFSA-N	522.477	3.124	0	1	KGAF	
CC[C@H](C)[C@H](N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)c1cc(-c2sc(NC(=O)c3ccc(OC)cc3)nc2C)n[nH]1	1911571273	CUHJCMHHTOCFJJ-NJNZCDRCSA-N	799.911	3.332	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)c4ccccc4)C(C)C)C(C)=C1C3(C)C)[C@@](CO)(OC(C)=O)[C@@H](C)C[C@H]2O	2356347923	RPHDEFAOOJTRJZ-HEAZPPTISA-N	835.944	3.249	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@@H]3C3=CC[C@@H]5[C@]6(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]6CC[C@]5(C)[C@]3(C)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	2356423098	NZGKXMFXAUOPFU-PDAOSOBCSA-N	778.977	3.436	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@]4(C)[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@H]2C1	2356538590	JYRLJMGCWRCDMT-QUOFLNEDSA-N	678.860	3.483	0	1	KGAF	
CCCCCC(=O)O[C@@H]1[C@@H](OC[C@@H](O)[C@H](O)CO)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)CCCCCCCCCCCCCO	2356565925	QYCCCSUFDHWKRW-ZSDKEAALSA-N	692.840	3.014	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)C=CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]21	2356600854	CDQIHKYZYILDAS-JDGHYYOISA-N	647.817	3.037	0	1	KGAF	
COC[C@H]1O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@@](C)(O)[C@@H]2C2=CC[C@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@@H](O)[C@H](O)[C@H]1O	2356639834	GEGMKDORGBDYDI-NIPGYXPMSA-N	678.860	3.182	0	1	KGAF	
CCC(=O)O[C@H]1[C@@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)C[C@@]24O[C@@]2(C)O[C@@]15[C@@H]1CC(=O)O[C@@H](c6ccoc6)[C@@]1(C)CC[C@]5(O2)[C@@]41COC(=O)C[C@H]31	2356640260	UPPRIKHWSRZCRT-YTATUJOXSA-N	684.691	3.193	0	1	KGAF	
CC(C=CC=CC=CC=C(C)C(=O)N[C@H](C(=O)O)[C@H](O)C(N)=O)=CC(C)=C[C@H]1N=C(C=Cc2ccc[nH]2)O[C@@H]1C	2356699027	ZMCUTJOWWLFLCH-CIOIWQPASA-N	548.640	3.137	0	1	KGAF	
O=C(O)CNC(=O)C=CCCCCC[C@@H]1O[C@@]2(CCCCC[C@H](O)[C@H](O)CCCCCCCOC[C@H](CO)NS(=O)(=O)O)CCC[C@H]1O2	2356789231	DAVDCTJXQUAOEC-MBSGDBNZSA-N	708.912	3.141	0	1	KGAF	
CNC(=N)N1CC[C@]2(CNCCO)C=C[C@@H]3[C@](O)([C@@H]4CC[C@@H]5CC[C@@H]6C=CC=C[C@@H]6[C@@H]5O4)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@@]52C1	2356811736	BFYNIGCHMUSRGQ-WOBMJECHSA-N	632.846	3.465	0	1	KGAF	
CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C	14943014	KDWKDCOYYOJJPC-GMQQYTKMSA-N	597.757	3.101	0	1	KGAF	
COc1ccc(OC[C@@H](O)CN2CCN([C@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)CC2)cc1	26161934	QSWVZGWTRXSHTG-LSYYVWMOSA-N	507.606	3.249	0	1	KGAF	
CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)CCCCC(=O)OCC)CCN1C(=O)CCc1cc(OC)c(OC)c(OC)c1	26942572	WPUFKHZZOQZYIE-CPCREDONSA-N	754.922	3.203	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(F)F)C(=O)NCCc1ccccc1Cl	27099124	OPACFFJINGAWIU-QHAWAJNXSA-N	619.106	3.428	0	1	KGAF	
O=S(=O)(N[C@H](Cc1ccc([C@@H]2CC(O)=NS2(=O)=O)cc1)C1=NC[C@@H](Cc2ccccc2F)N1)c1cccc(F)c1	28977595	HRQDONKCLCDEJL-SDUSCBPUSA-N	588.658	3.199	0	1	KGAF	
CNC(=O)c1cnc(Nc2ccc(OC[C@@H](O)CN(C)C)cc2)nc1Nc1cccc(Br)c1	45323944	CYLIMBAEMIWOFX-SFHVURJKSA-N	515.412	3.387	0	1	KGAF	
O[C@](CN1CCN(CCCOc2ccc(Br)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	49695006	YXYUGBKXJGNEMZ-XMMPIXPASA-N	536.421	3.293	0	1	KGAF	
O=C(Cn1c(Cl)cnc(NCCc2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1OCC(F)(F)F	66076886	HLANTMDITQKBND-UHFFFAOYSA-N	546.333	3.096	0	1	KGAF	
COCCCN(C(=O)COc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	82172241	FZBRHTBPQDUVFJ-SANMLTNESA-N	539.673	3.295	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1	82236038	TXTSLEOSTUIJBX-UIOOFZCWSA-N	520.674	3.398	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	82236969	AGOBZCRAADHIGE-DEVSCXNHSA-N	525.115	3.108	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)OC	95542065	WBHAHKAAUWGEAL-VCHLRYFDSA-N	812.018	3.297	0	1	KGAF	
O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1	95677465	IBEFNTNFDPOULD-YSGRDPCXSA-N	505.395	3.026	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1OC)C[C@H](C)[C@H](OC)CN(C)C2=O	95681145	QLZPZBLSBLKARK-CUVVAGTFSA-N	513.635	3.286	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1	95782047	LNVPLDSXTNAJPQ-DLWGQWRRSA-N	709.863	3.476	0	1	KGAF	
CCCNC(=O)N1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95867747	MKPFNOFVGQTMAY-DEOSSOPVSA-N	540.686	3.378	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@@H]2CO)cc1	95905969	JWVVFDDRMVPVTB-MAODMQOUSA-N	501.432	3.195	0	1	KGAF	
CC(=O)Nc1cccc(-c2ccc(C[C@H](NC[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccccn3)C(C)C)C(N)=O)cc2)c1	96142870	XOFXYIVRTUOLGA-BBACVFHCSA-N	664.807	3.236	0	1	KGAF	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCc2ccc(F)cc2)nc1N[C@H]1CC[C@H](O)CC1	103257240	KNJWVKYCJCNLTC-DKXQDJALSA-N	584.674	3.216	0	1	KGAF	
O=C(NCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1	104335515	RYLINKWITUKKFN-DEIHTGSNSA-N	617.747	3.329	0	1	KGAF	
CN(C)C(=O)Cc1ccc2nc(NC(=O)c3cccc(Cn4nc(-c5cccnc5)ccc4=O)c3)[nH]c2c1	212400575	GDTWJJTWBAUDNO-UHFFFAOYSA-N	507.554	3.113	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F	222118298	CKOAVMRRCDQDHQ-GOSISDBHSA-N	660.640	3.068	0	1	KGAF	
C[C@@H]1O[C@H](CC(=O)N(CC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	253704993	QPDQWAKVIALSEL-XFNHAZNPSA-N	841.911	3.454	0	1	KGAF	
CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@H]2C[C@H](C)[C@@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O	253861509	CGTSIOOWWWIZQG-TWVCAHNWSA-N	886.122	3.432	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCN(C)C(=O)N4C3)nc(-c3cccc(C)n3)nc2c1C	254103631	VHUAAFCMNYCPLH-UVWKEPSESA-N	717.849	3.414	0	1	KGAF	
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	255273508	VPUNMTHWNSJUOG-RJHIURMFSA-N	534.690	3.110	0	1	KGAF	
CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@H](C)[C@H](OC(=O)C(C)C)[C@H](O)[C@H]4O)[C@@H](OC(=O)[C@@H](C)CC)[C@H]3O)[C@@H](O[C@H](C)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@H]2O1	255275994	WIJZFFUKBVXMAU-GSNUYVGPSA-N	993.191	3.214	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)cc(C(=O)O)c2[nH]1	587230919	KTFHIWSRFYNPGX-UHFFFAOYSA-N	736.654	3.224	0	1	KGAF	
COc1cccc([C@]2(c3c(F)cccc3F)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)n1	961949167	IGHIDNDHVDAHSC-SECNDIFOSA-N	600.622	3.352	0	1	KGAF	
Cn1c(=O)nc(O)c2c1nc(Br)n2C[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962703182	HWYWATIUGSEKOG-WAIKUNEKSA-N	596.335	3.299	0	1	KGAF	
Cc1c(O)ccc2c1[C@@]1(N[C@H](C(=O)O)C2)c2ccccc2N(Cc2ccccc2)C(=O)[C@@H]1c1cc(O)n[nH]1	963548482	FXCUUPMLKLEBIC-VFXRXZKFSA-N	510.550	3.302	0	1	KGAF	
Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)[nH]c(=NCCO)c1	1857557055	PXMHFJJONBKRDM-UHFFFAOYSA-N	501.509	3.386	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)C(=O)[C@@]4(CC[C@@H]5C4=CC(=O)OC4)CC[C@]3(O)C2)O[C@H](C)[C@@H]1O	2356625938	GCVHUZMQRBSOJI-IGNCRRGGSA-N	532.674	3.463	0	1	KGAF	
CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3oc(=O)cc(OCC=C(C)C(=O)OC)c3C)[C@H](O)[C@]2(C)[C@]1(C)O	2356717483	SVAOKUCSYGOWSM-IPPWOELUSA-N	516.587	3.224	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)N3CCOCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	2356761779	BMFNSSAVBUCPHG-LADGPHEKSA-N	585.723	3.255	0	1	KGAF	
COC(=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)C(=O)[C@@]2(O)CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356802120	RWNBUBZSZJCPTC-NVXGUPCNSA-N	542.581	3.021	0	1	KGAF	
CN[C@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3C=CN=C3[C@H]2c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356817032	DGXIGJUNMXIXAY-UZUWDMTQSA-N	739.734	3.033	0	1	KGAF	
CO[P@H](=O)O[C@H]1[C@H]2O[C@H]([C@H](C)C(C)C)C[C@@H](C)[C@H]2[C@@]2(C)CC[C@H]3[C@@H]([C@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]12	2356874060	YSBSYGBYDQZDLT-FPQZJTBJSA-N	638.757	3.473	0	1	KGAF	
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)NCC(C)(C)C)C2)cc(OC)c1OC	25963885	ZJUIACXULIBYQJ-OAQYLSRUSA-N	617.696	3.477	0	1	KGAF	
COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)O1)Oc1cccc(I)c1	26574802	QNGXWBYGKWHMHF-IGPHEPMQSA-N	602.326	3.046	0	1	KGAF	
CN1CCOCCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1	26830576	BEYBHILIDYTJTL-UHFFFAOYSA-N	555.679	3.074	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cc(Br)ccc2Br)cc1N1CCNCC1	27653119	OCIBSJABYJIGGA-UHFFFAOYSA-N	505.232	3.431	0	1	KGAF	
O=C(N[C@@H]1CSCCC[C@H]1OC(=O)c1ccc(C(=O)[C@@H]2C(O)=CC=C[C@@H]2C(=O)O)c(O)c1)c1ccc(O)cc1	29335197	GMWGOKOUAIZYCL-TYJFDUFHSA-N	553.589	3.460	0	1	KGAF	
COc1ccc2nccc([C@@H](O)CN3CCC(NS(=O)(=O)c4cc5c(cc4Cl)SCC(=O)N5)CC3)c2c1	49604924	HMXPJEJYAWTKOK-QFIPXVFZSA-N	563.101	3.417	0	1	KGAF	
CCCCC[C@@H]1OC(=O)C(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](COCc2ccccc2)C(=O)C(=O)NCC(=O)OC)=C[C@H]1C	49778015	BWKIVUQLJBPTNN-KERJZVRCSA-N	655.789	3.070	0	1	KGAF	
COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1	49918008	NBJXNCDEKOQBAB-GQOKCMEESA-N	573.646	3.073	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	82213872	AIYFEAXNAUEIOQ-HFRGRHLUSA-N	505.571	3.179	0	1	KGAF	
O=C(N[C@@H]1COc2cccc(-c3ccc(CO)nc3)c2C1)c1ccc(OCCOCC(F)(F)F)nc1	84725437	KEOOQQCPBYZSRM-IBGZPJMESA-N	503.477	3.327	0	1	KGAF	
COC(=O)c1ccccc1NC(=O)N1CCC(N2CCC[C@H](C(=O)N3CCN(c4cccc(C)n4)CC3)C2)CC1	89454840	VUVBXTJAHRBGCS-QHCPKHFHSA-N	548.688	3.234	0	1	KGAF	
C[C@@]1(Cc2ccc(P(=O)(O)O)cc2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC(=O)[C@H](CC(N)=O)NC1=O	95606392	GPPWBJRNTGJGNA-QLYQVEQVSA-N	804.774	3.207	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc2ncc(-c3cccc(C(=O)N(C)C)c3)cc2C1=O	95703189	QVNQHTMXBCFPJC-IOKPGSKQSA-N	598.697	3.130	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1	95711402	PYTNMJPAALFGKU-KHTKBERLSA-N	501.587	3.034	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95849762	WXJCYEGRNWVSCE-KFDHSVMUSA-N	523.630	3.045	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95860165	ZRKVOTAGVGLVGH-PHVLTXCSSA-N	617.746	3.037	0	1	KGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NCC4CC4)O[C@H]2CO3)cc1	95892868	IGRBOWQNYYEHHT-PFATUAPWSA-N	507.587	3.244	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](OC(=O)CCCC(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C	96906584	SKIZPFOCPADVDR-KRPMOIONSA-N	504.532	3.235	0	1	KGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CC[C@H](N(C)C(=O)N4CCOCC4)CC3)cc2)cc1	100889469	LYAHBKLKJSTSGZ-OTNCWRBYSA-N	545.658	3.037	0	1	KGAF	
COc1ccc(CCNC(=O)c2ccc3c(c2)[C@H](NCCCN2CCCC2=O)CC2(CCN(C(C)=O)CC2)O3)cc1OC	104458533	WRHLSUXFZGPWFJ-HHHXNRCGSA-N	592.737	3.483	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104551187	ATSRJJIBYHLACF-LOSJGSFVSA-N	555.672	3.465	0	1	KGAF	
O=C(NCC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCc1ccccc1	104559075	BTDWHLUKVZBAOJ-OZNIXHKMSA-N	551.684	3.199	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104619590	PTMLJQVXYNXAFF-NSOVKSMOSA-N	589.689	3.330	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626727	XZOBCHOGWIKYEZ-VSGBNLITSA-N	589.689	3.330	0	1	KGAF	
COc1ccc(OC)c(CC(=O)NCC2CCN(c3nc(N[C@H]4CCCCNC4=O)c4cc(OC)c(OC)cc4n3)CC2)c1	105134754	HLGPIXWPQREQJP-DEOSSOPVSA-N	606.724	3.320	0	1	KGAF	
Cc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N4CCOCC4)ccn3)CC2)ccc1Cl	116815094	DLCRLFAACGTYEO-XMMPIXPASA-N	540.064	3.110	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)CCNC(=O)OC(C)(C)C)[C@@]1(C)O	169292186	JEBZGUAFTDLBIV-YLKUYPRWSA-N	905.133	3.251	0	1	KGAF	
CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H](OC(=O)c4ccoc4)[C@]12C)[C@H]3OC(C)=O	238769117	ROIYJZDYULCGCZ-DIVSNIGXSA-N	506.548	3.214	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1CC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O	254071221	RNGBIRVCMGFLJR-CCDWMCETSA-N	542.673	3.246	0	1	KGAF	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@H]1C	254132409	OBUIQEYZGMZXPJ-NFHNVFCYSA-N	565.748	3.459	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@@]5(CO3)[C@H](CC[C@@H]3[C@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]35C)[C@H]24)O[C@H](C)[C@@H](O)[C@H]1OC(C)=O	257482463	MHCWKKSYGWYURT-UIMRKTIFSA-N	981.183	3.164	0	1	KGAF	endogenous,in-man
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O	299808732	ZRNXEMIDBIPJDC-YKNZUHOYSA-N	825.990	3.222	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccc(-n4cnnn4)cc3[nH]2)CC1	586925771	JRCDSICADCJWGN-UHFFFAOYSA-N	509.592	3.379	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	587231960	YEUBYSDNLSLNFX-UHFFFAOYSA-N	718.167	3.177	0	1	KGAF	
COc1ccc([C@]2(Cc3cccc(F)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587293197	GHCSFYWHKMCHNH-CBECFOCPSA-N	660.647	3.182	0	1	KGAF	
Nc1nc(Nc2cccc(F)c2)sc1[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294322	MXCWALPVGJRBTN-REYOMVCDSA-N	729.739	3.761	0	1	KGAF	
Cc1ccc(C(=O)[C@@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309522	CPQVCNOMYAXALQ-VXUDEVRBSA-N	654.668	3.291	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)([C@H]2C[C@@H]4C=C[C@H]2C4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311279	QMGGCMOQKHQPAK-HEVOXVPMSA-N	614.647	3.004	0	1	KGAF	
COc1ccc2c(c1)[C@@]1(C[C@@H](c3ccccc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313329	FXHGOJHDUFIMHF-WJNPEXAZSA-N	670.667	3.324	0	1	KGAF	
CCOc1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)cc1	587315571	MWNAAQYONQMKHV-CUOCVEGISA-N	632.618	3.296	0	1	KGAF	
Cc1cccc(-c2csc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)n2)c1	587319030	KMTPDERDABJJFP-WSWROVAQSA-N	619.648	3.069	0	1	KGAF	
C[C@@]1(c2cccc(S(=O)(=O)N3CCNCC3)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962963466	YLPUATBNUOZITO-QHCPKHFHSA-N	509.594	3.214	0	1	KGAF	
COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCCNC4)C[C@@H]3c3ccccc3)nc2c(F)c1OC	1772607134	ORVQFBCZHRZWTP-FXAWDEMLSA-N	508.598	3.148	0	1	KGAF	
COc1ncc(-c2ccc3ncc(-c4nnc(CCN5CCN(C)CC5)o4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1	1857588131	BLXCOENUTBOBNP-UHFFFAOYSA-N	592.657	3.185	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(P(=O)(O)O)c2)c1)[C@@H](CC)N(O)C=O	1857593498	BYVFGVMFPCIURM-JWQCQUIFSA-N	563.588	3.182	0	1	KGAF	
Cc1c(S(=O)(=O)N(C)Cc2cc([C@@H](CC(=O)O)c3ccc4c(c3)nnn4C)ccc2Cl)cnn1C	1857594133	SRPXGGSRYJJWSO-GOSISDBHSA-N	517.011	3.091	0	1	KGAF	
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)N3CCc4c(F)ccc(F)c4C3)CN2C1=O	1857626617	RWLZTVABBVYWEP-OHDSYKQISA-N	763.861	3.326	0	1	KGAF	
COC(=O)N1CCCOc2cc3cc(ccc3cc2OC)[C@]2(OC)C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OCC1	1857754682	GOWPHUBXGVKBFH-VJWLJVAUSA-N	841.981	3.176	0	1	KGAF	
CN1CCN(Cc2cn(CC(=O)N3CCN(C)CC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1	1857760827	YGDJAVKDMGRBNP-UHFFFAOYSA-N	586.810	3.173	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](O)C[C@@](C)(O)[C@@]13OC(C)(C)[C@@H](C[C@H]2OC(=O)c1ccccc1)[C@@H]3OC(=O)c1ccccc1	2356333112	NQIMWYUGXRUKFK-BABIHLEZSA-N	610.656	3.002	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3C(=O)C[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@H](C)[C@H]1O	2356468753	OUFILFGLPFKDLD-VALYHDPNSA-N	532.674	3.318	0	1	KGAF	
CNC(=N)N1C=C[C@]2(CNCCO)C=C[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1	2356537950	MDIZQOHHMGYTKT-PLACQGODSA-N	604.792	3.200	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](C)C=CC(C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@]2(O)CCC(=O)O[C@@H]3[C@@H]([C@H]2OC(=O)c2ccccc2)[C@@]1(O)C[C@]3(C)OC(C)=O	2356737442	RQFYCDKVNJQUSN-SOWHOJJKSA-N	802.867	3.317	0	1	KGAF	
CCOC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C	36382882	QIXRUPAPEGXBCS-YKSBVNFPSA-N	520.648	3.393	0	3	KGAF	
COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	66148260	KSCIFNHFEZYXOQ-FVCFNFBRSA-N	540.620	3.078	0	3	KGAF	
C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1	72138243	GGQZATUPSKWRKH-ZTFLBJQJSA-N	510.606	3.108	0	3	KGAF	
O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)N(Cc2ccccc2)C1=O	199226489	LJJWQBCONFHOGZ-IHLOFXLRSA-N	566.702	3.209	0	3	KGAF	
CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(N(C)C[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1	14961862	BKPZGMYGZNAAMM-UQAQOTMJSA-N	515.724	3.428	0	1	KGAF	
CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc2ccccc2c1	27100431	FCKQIMLEBWSREL-ISJGIBHGSA-N	575.728	3.091	0	1	KGAF	
C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	29336816	WLFJOGAKBXGCPY-BQSIGOARSA-N	564.730	3.126	0	1	KGAF	
CCC[C@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)OC(=O)C1(C)C	49780639	QXWOTWUQMDHDCF-UEPNLWJJSA-N	671.832	3.439	0	1	KGAF	
Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCCc1cn(CCCO)nn1	58541455	MESLEVWZCOXIHY-UHFFFAOYSA-N	547.439	3.048	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C3=N1	72132848	HGHQFONRBCBTDN-RESPRDEJSA-N	629.691	3.270	0	1	KGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)COc1ccccc1)CC3	82201422	INALOXJWZRTHFP-GOSISDBHSA-N	517.586	3.111	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95549212	WSFMYMVKOJEOQT-ZYSABJRQSA-N	722.917	3.093	0	1	KGAF	
COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95717038	VHCWNMHMOJODGV-SIFCLUCFSA-N	521.412	3.237	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95845983	WOHYWJSEENQCMJ-ASHZAFPQSA-N	509.647	3.325	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95849833	IBLZDUIGNNNWTP-UNVFRBQDSA-N	553.656	3.102	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)O2	95856253	IVCWXLSTMUVHLA-HHJKRLRDSA-N	526.634	3.267	0	1	KGAF	
Cc1cccc2c1O[P@](=O)(OC[C@H]1O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]1OC(=O)[C@H](N)C(C)C)OC2	96902809	NPYWCCNPPLUOGS-DGHDSUODSA-N	614.386	3.127	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	104392536	QIRVSEJJNCCZBA-WXFUMESZSA-N	606.786	3.420	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c3ccccc3)c3ccccn3)C(C)=C1C2(C)C	169363592	AOIBQTURKXOCIP-ULZFOUCYSA-N	854.906	3.131	0	1	KGAF	
CN1CCN(CCN(C)C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1	205652239	DTGHBYZDTVLWBK-UHFFFAOYSA-N	508.030	3.075	0	1	KGAF	
O=C(COc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ccccc3O2)nc1=O)NCc1ccccc1	209717201	ZVROMVOXKRERAG-QHCPKHFHSA-N	525.561	3.380	0	1	KGAF	
Cn1cc(C(=O)O[C@@H]2[C@H]3[C@H](OC(=O)c4ccccc4)[C@@]4(OC3(C)C)[C@](C)(O)CCC(=O)[C@]4(C)[C@@H]2OC(=O)c2ccccc2O)ccc1=O	238768830	FLGRZASFRNMVOQ-VPRJFCKISA-N	659.688	3.365	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NC2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	253697381	AMZUOOFZJVSMIS-SSTQBWGCSA-N	803.088	3.117	0	1	KGAF	
CC(C)=CC[C@@H](O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)/C(C)=C/C=C/C(C)=C/[C@@](C)(O)C/C=C/C=C/C(=O)O	255228778	LUVNAVZCRYWYPQ-NVPBYRBVSA-N	506.636	3.342	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCc2ccccc2C=CCCNC1=O	299810402	VYVBZYJZUNXCLJ-ZGIBFIJWSA-N	548.728	3.485	0	1	KGAF	
CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(N(C)C)ncc6c5=O)c4CO)cn(C)c3=O)nc2)CC1	299836163	MTMDQIGYIOXORW-UHFFFAOYSA-N	592.704	3.200	0	1	KGAF	
O=C1[C@H](CCO)CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1	299840455	WWJMVAVKLZNBNB-ILEQVIIVSA-N	528.649	3.251	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C3=C(C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC3)[C@H]3C(=O)[C@@H](OC(C)=O)[C@]1(C)C[C@]32O	473110901	XHFDKRUZXVKRBV-CNZSFKCRSA-N	524.566	3.372	0	1	KGAF	
COc1ccc(Cc2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956544	CUEWHGLHGNAMJJ-UHFFFAOYSA-N	618.760	3.183	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)cc(Cl)c2[nH]1	587045794	PKOIYJAYHMNRQZ-JCGRVDTESA-N	720.717	3.354	0	1	KGAF	
C[C@@]1(c2cccc3ccsc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318727	JWTOYXDOPGAQKI-WOFTZXCJSA-N	592.622	3.026	0	1	KGAF	
O=C(O)[C@@H]1[C@@H]2c3cc4c(O)nc(O)nc4nc3C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21	587556712	DBUPKUPBOHCKKN-KNWAOAHBSA-N	510.506	3.410	0	1	KGAF	
Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O	587575024	ABMWPUBVHRFCSM-BNBFCLEWSA-N	770.836	3.135	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587581693	WZHDSBPUFDLOOT-JKPUXYQVSA-N	807.905	3.218	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H]1Oc1ccc(O)n1-c1cc(Cl)cc(Br)c1	587939832	FXUSFGLJTSAUMR-IZZHEETASA-N	599.722	3.182	0	1	KGAF	
O=C([C@H]1COCCN1)N1CCC2(CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1	653854008	NJSJPUBZQLJBBD-HXUWFJFHSA-N	505.450	3.203	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1cc(Br)cc2c1OCC2	961953429	RNIKLBNEPFKXFA-GSDHBNRESA-N	578.463	3.165	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]1(Cc1ccncn1)c1ccccc1	963666832	LXXDYVPGSNSBNM-FEVNIDIWSA-N	508.578	3.076	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@](Cc2ccncn2)(c2ccc(F)cc2)N1	963683349	ARINNHXVJLYWHU-FEVNIDIWSA-N	526.568	3.134	0	1	KGAF	
N=C(NS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	1911575885	MGNLPZYYUPJWJF-UHFFFAOYSA-N	581.548	3.228	0	1	KGAF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(-c3ccsc3)nc1[C@H]2CC(=O)NCCN1CCOCC1	2356456621	LKMILIKJICSUGF-VQSORVGOSA-N	519.733	3.126	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)O)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@@H](C(C)(C)C)NC1=O	2356477143	XNEHMJCUBKZYMV-HTQBBGJHSA-N	809.047	3.389	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H]([C@@H]6C=C[C@](CC[C@H](N)O)(c7cnc[nH]7)[C@@H]7NC(=O)C8(CCCC8)[C@H]67)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	2356735599	MVWWLKFAQZETNX-LFDGGHPZSA-N	965.239	3.418	0	1	KGAF	
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](OC=O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C	2356754333	WWGXDFBQKKJFNA-CMJVUZQASA-N	666.893	3.476	0	1	KGAF	
CC(=O)OC(C)(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(O)C[C@H](O)C[C@H](O)[C@@H]4[C@H]3CC[C@]12CO	2356797588	ODGFEMSHHBAVMW-OZTKIIPYSA-N	510.712	3.039	0	1	KGAF	
CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	95598689	RDMBJLIZBHKILZ-KUYWTNKVSA-N	575.687	3.069	0	3	KGAF	
COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O	1631010	ZMPULCWOJZYSCO-HXUWFJFHSA-N	566.353	3.494	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)O[C@H](CCCCCCCCCCCCC)[C@@H](C)C(=O)[C@@](C)(O)C(=O)NCC(=O)N1	14096635	JRGSONPJAHDIGK-BOYVUMAVSA-N	563.736	3.330	0	1	KGAF	biogenic
O=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CC[C@@H](NC(=O)[C@@H]3CSCN3)C[C@@H]12	25201158	KWHOBGQIJKGTRD-UXPWSPDFSA-N	504.534	3.076	0	1	KGAF	biogenic
Nc1cc(C2=NO[C@@](CNS(=O)(=O)c3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl	25974649	XWHWJTYHDNETAB-NDEPHWFRSA-N	641.131	3.112	0	1	KGAF	
CCOC(=O)C[C@@H](CC(=O)N1CCC2(CC1)CCN(c1ccc(C(=N)NO)cc1)C2=O)c1ccccc1	26169734	HAODQULROWPVAF-JOCHJYFZSA-N	506.603	3.463	0	1	KGAF	
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	26260416	HEVRJSCSSRQFER-CRNKYVSFSA-N	661.866	3.212	0	1	KGAF	
CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C\Br)[C@H]2S(=O)(=O)C1	27089891	WCVPYABWVPWVJL-NOPGXUSGSA-N	546.395	3.012	0	1	KGAF	
C[C@@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)CC1	40413726	FROGFYLCJZTDTH-LJQANCHMSA-N	505.546	3.256	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	82165709	XNMBIRMDKQWZBR-KAYWLYCHSA-N	536.673	3.104	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82199298	XCKRPTPWJCIOSZ-ISKFKSNPSA-N	514.619	3.480	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	82220838	SAAUJEGEAKWPEZ-VPHKFGTKSA-N	505.571	3.179	0	1	KGAF	
COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@H](N1CCN(C)CC1)CC2	84727722	HZNGMZVVNFDRTL-TZLNSBNCSA-N	552.123	3.465	0	1	KGAF	
CNC(=N)N[C@H]1CCCC[C@@H]1CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O	85628240	GPERPCRUBOYRQQ-OUMDNPPYSA-N	518.699	3.221	0	1	KGAF	biogenic,in-vitro
Cc1ccccc1NC(=O)NCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O	95541831	IPCYTZBCFJQCQL-YLWZKEKXSA-N	812.925	3.171	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@H](O)CC(=O)O	95608262	HFNYGDLEULFDOF-WYNTVFQQSA-N	832.008	3.405	0	1	KGAF	
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	95702657	FRVQXXAIBKGOFS-ROKPMTFOSA-N	503.665	3.480	0	1	KGAF	
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COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3ccco3)C2)c1	785221	DPAVGPMQMBHXEN-BAGYTPMASA-N	513.591	3.214	0	1	KGAF	
COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)OC(C)(C)C	14954219	IKOXRHVKSOJWLA-FQEVSTJZSA-N	560.600	3.053	0	1	KGAF	
CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CC[C@H](C(=O)c3csc(CN4CCN(c5ccccc5)CC4)n3)[C@@H]21	27300016	HUYXCSSJQAYNQY-SJROBZAFSA-N	530.716	3.117	0	1	KGAF	
C[C@@H](Cc1ccc(Oc2nonc2S(=O)(=O)c2ccccc2)cc1)NC[C@@H](O)c1cc(O)cc(O)c1	28711793	JALNJHGDXYTHLQ-QMHKHESXSA-N	511.556	3.360	0	1	KGAF	
C[C@H](Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)N1CCN(c2ccccc2Cl)CC1	29058888	PISRJZTUJLQZAW-KRWDZBQOSA-N	522.005	3.002	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)NCCCc1ccccc1	34802577	DYQLFOSXHUWNAY-DCLJHZJFSA-N	649.877	3.067	0	1	KGAF	
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@]3(C2)OC(=O)N(CC)C3=O)CC1	34946610	CBCXHQRDLMXWEC-AREMUKBSSA-N	527.647	3.481	0	1	KGAF	
CCOC(=O)c1cc(C(=O)O[C@H]2C[C@H]3CCN(C)[C@H]3[C@@H]3c4cc5c(cc4C(=O)O[C@@H]23)OCO5)c(C)nc1C	44350622	CIGBOXJOIYMZFE-ARIYCVRESA-N	522.554	3.176	0	1	KGAF	
CO[C@@H]1O[C@H](COc2ccc3c(c2)CCCC3)[C@@H](O)[C@H](O)[C@H]1Oc1ccc2c(c1)-c1ccccc1S2(=O)=O	49780252	ATNXCCCAZJYSAX-ZKRUMVIUSA-N	538.618	3.298	0	1	KGAF	
CC(C)[C@H](N)C(=O)O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C	49832815	GPEOVJJTDGGKOQ-NFXGQCGJSA-N	712.936	3.401	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCc1ccccc1	49853565	LPBCOZYJBRHXCB-HNXJGGLFSA-N	705.901	3.388	0	1	KGAF	
C[C@H](CCC[C@H](CO)COS(=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]1C[C@H]3O	64622544	KAOLEMQCYWHOJQ-IUFSEJPUSA-N	532.740	3.182	0	1	KGAF	in-vitro
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)Cc1ccncc1	95833558	YWIAOBXWLAMNAT-ISJBWFOZSA-N	538.670	3.235	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)C2=O	95834248	WJSZKGKLGIRMKW-OSWQYVSFSA-N	526.634	3.297	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@@H]1CN(C)S(C)(=O)=O	95838132	JCPCFJDTVBCPKG-YZZKKUAISA-N	572.709	3.174	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95861430	NQBSYXGUJZNUSC-DVHCVUMVSA-N	553.656	3.133	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O3)cc1	95861790	HJQIIGSKSQOFKI-DFIYOIEZSA-N	546.690	3.066	0	1	KGAF	
O=C(NN1CCC(N(CCO)CCO)CC1)OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2CS(=O)(=O)c2cccc(F)c2)CC1	96142715	NMLLTKVYCHYSDK-URLMMPGGSA-N	636.762	3.217	0	1	KGAF	
Cc1cc(=O)oc2cc(NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O)C(C)C)ccc12	100907077	JOLNMXAETLQHBX-UXWDXCIHSA-N	600.713	3.107	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CNC(=O)OC(C)(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	165170676	KKEHVLQBJGUKRD-VUHWMDJISA-N	571.579	3.485	0	1	KGAF	
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	169329564	KXBAFTSUYUODDI-JDVNGFAUSA-N	813.938	3.467	0	1	KGAF	
C/C1=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	169345670	RSWCRIZKTCXEMI-FVMVUPPHSA-N	662.784	3.445	0	1	KGAF	
CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@H]1C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)N[C@H](C(=O)OCc4ccccc4)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169351658	LTIJPATVQGKHFO-OKSOPGSKSA-N	927.013	3.412	0	1	KGAF	
CC(C)C[C@H](NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)C(=O)NCCCCN	169371859	JWKZUHLNUALVKF-CPOBGCEHSA-N	631.862	3.377	0	1	KGAF	
CC[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](C)CO2)C[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621678	KGYZXPBLSHLNAJ-YGGLDROUSA-N	610.829	3.369	0	1	KGAF	
Cn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(-c4cnn(CCN5CCOCC5)c4)c2)CC3)n1	205259671	PTPQXKBVULYOLN-UHFFFAOYSA-N	550.671	3.239	0	1	KGAF	
Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O	207126662	DNZSNNGXYXKSDK-UHFFFAOYSA-N	619.666	3.441	0	1	KGAF	
COC(=O)[C@@H]1CCCN1C(=O)c1cccc(Nc2c(N[C@H](c3ccc(C)o3)[C@@H]3CCCS3)c(=O)c2=O)c1O	207381454	HDQNDRCZSVEGSG-YSIASYRMSA-N	539.610	3.460	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1[C@H]2OC[C@@]3(C)[C@@H](OC(C)=O)C[C@@H](O)[C@](C)([C@H]23)[C@@H]2C[C@@H](O)O[C@@H]3C[C@H](C4=CCOC4=O)C(C)=C3[C@]21C	255256801	OVOJZOGJIHRBMM-AXNGUOQASA-N	600.705	3.151	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299879419	KRFNPJQBLUQDOZ-BIYDSLDMSA-N	551.684	3.294	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3CCOCC3)c2)cc1	473154998	NTWNLXASNQVVHI-IOWSJCHKSA-N	623.772	3.217	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OC(F)F)c(OCC4CC4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288424	FHBBWGKPYMMVGS-JQEKMVKZSA-N	658.603	3.027	0	1	KGAF	
Cc1ccc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587310686	JNDOWSAMTRDMLX-XJSBJYOESA-N	612.631	3.148	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2coc4ccc(O)cc24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314188	FOPZAKTTZGPIHJ-VBCOLLMZSA-N	654.624	3.292	0	1	KGAF	
CSc1cc(Br)ccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316699	XDKPPMVQTMDPHL-ZIUHAGMFSA-N	647.496	3.122	0	1	KGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587844771	OWDPTRUHMQHTRE-JWSHLKCESA-N	523.833	3.257	0	1	KGAF	
CO[C@@H]1C[C@H](OC(C)=O)C(C)(C)/C=C/[C@](C)(O)[C@H](O)[C@@]2(OC(C)=O)[C@@H](/C=C\1C)[C@H](OC(=O)c1ccccc1)[C@@H](C)[C@H]2O	618006070	CEUSEQHKXLPIFV-HTMBJQFLSA-N	588.694	3.132	0	1	KGAF	
O=C(c1cc2ncc(CCO)cn2n1)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1	618017598	TZWZSGCTQLRSKE-DEOSSOPVSA-N	531.657	3.283	0	1	KGAF	
CC(C)c1nn(C)c2c1[C@](C)(c1ccc(C(=O)N3CCO[C@H](CNC(=O)OC(C)(C)C)C3)cc1)NCC2	962919440	PDSCYEMDQRTTMT-PIKZIKFNSA-N	511.667	3.318	0	1	KGAF	
O=C(O)C1=NN(c2cccc(Cl)c2)C=C[C@@]12N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc12	963664036	CHRCSOKQMFTUPC-MOMDTQCHSA-N	560.994	3.042	0	1	KGAF	
Nc1nc(O[C@H](c2ccc(Cl)cc2-n2ccc(CO)n2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1	1772642610	BUYMKKFXGBCHGY-LAUBAEHRSA-N	581.983	3.106	0	1	KGAF	
COC1CCC(C[C@H](NC(=O)c2cnc(C)s2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)CC1	1857544454	OUKLKIJRUHICGG-VKBNMSTMSA-N	675.918	3.421	0	1	KGAF	
COc1c(N2C[C@@H]3CCCN(CN4C(=O)C(=O)c5cc(F)ccc54)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	1857552127	FOISNGUISVDJFN-NPMXOYFQSA-N	578.572	3.409	0	1	KGAF	
COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N2CC[C@@H](c3ccccc3)C2)ccc1CN	1857602761	UOZIVEGXVLHOBN-USZFVNFHSA-N	514.630	3.095	0	1	KGAF	
Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)nc2)cc1	1857656261	CEULGBOLQRVNEE-UHFFFAOYSA-N	660.665	3.255	0	1	KGAF	
CC(=O)N(CCCCN(CCCNC(=O)C=Cc1ccc(O)cc1)C(C)=O)CCCNC(=O)C=Cc1ccc(O)cc1	2356319078	ACKOBUSXEXBYFW-UHFFFAOYSA-N	578.710	3.314	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)C[C@@H](O)[C@@H]1O	2356508297	DZQHIQWATQNREF-ZYHRJQIASA-N	502.648	3.405	0	1	KGAF	
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](Cc2ccc(O)cc2)N(C)C1=O	2356545110	MOHJMEJNJVKXED-TVZAGRLWSA-N	703.874	3.445	0	1	KGAF	
CC1=C[C@@H]2C(=O)O[C@H]3C[C@@H](CC=C(CO)[C@H](O)[C@H](C)C=CC=C4CO[C@H]([C@@H]1O)[C@@]42O)O[C@]1(CC[C@@H](C)[C@@H](C(C)C)O1)C3	2356649287	HMIDLINCQLCBPY-WPBYMQNXSA-N	588.738	3.114	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCC(=O)N1CCCc3ccccc31)[C@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356755391	HQJSTPJSWOZWDY-IOSMGEGBSA-N	579.701	3.457	0	1	KGAF	
O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(CC2CCCCC2)C1=O	199226262	ZOGKUYBZSIZUQL-IZLXSDGUSA-N	604.748	3.000	0	3	KGAF	
COC(=O)C1=C(C)N=c2s/c(=C3/C(O)=Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccccc1	2697383	OMOYNYMNDRAHLA-SELCWUDQSA-N	510.369	3.143	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1	14951348	HVXFNUXEOUIQKE-IARZGTGTSA-N	580.707	3.029	0	1	KGAF	
CCCCNC(=O)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)[C@@H](C)CC	26390305	BLKHGZANZRGYRY-JZSIBJPYSA-N	541.689	3.243	0	1	KGAF	in-vivo
CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@H]3C=CC=C[C@H]32)[C@H](C(=O)NCC(F)(F)F)C1	26575805	SFKIFCAHZIYKHM-LVUASIRJSA-N	725.809	3.324	0	1	KGAF	
CCOC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H](C)CC	27525771	CLNVJQAYQULTSY-DMPNSMEDSA-N	529.719	3.302	0	1	KGAF	
COP(=O)(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC	27626991	KYPJHOXMTZIWER-VDVKDMFPSA-N	591.642	3.201	0	1	KGAF	
COC(=O)CN[P@](=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1	28520349	WXCOHGXZTUQTTN-GLZHFGNGSA-N	513.495	3.066	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)OCc1ccccc1	28759200	KWJAFFUEDWUZAR-XCYRMKOHSA-N	649.833	3.041	0	1	KGAF	
CN(C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4[nH]cc(Cl)c4c3)C2=O)c(F)c1	29130421	QCGIBWNUTURELJ-NRFANRHFSA-N	531.013	3.292	0	1	KGAF	
Cc1cc(C)c(C(C)(C)CC(=O)OC[C@@H](CO)OCn2cnc3c(=O)[nH]c(N)nc32)c(OCc2ccccc2)c1	29391519	YPOJXKNDNHTGHB-OAQYLSRUSA-N	549.628	3.144	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](C[C@H]1C=NC=N1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CCO	49672490	KLRKDOAZOTXYQB-SKRLODENSA-N	629.758	3.308	0	1	KGAF	
CCN(CC)CCCNc1nc(NCCCCNC(=O)c2cnccn2)nc2cc(OC)c(OC)cc12	82118537	FHZXRFDHAOZVIU-UHFFFAOYSA-N	510.643	3.203	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C	82236527	KWPXILYMTHUBBH-DUXKGJEZSA-N	525.115	3.108	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)Cc2cccnc2)[C@@H](C)CO3)c1	95680042	HLKYTMHMHHNIED-IHMCZWCLSA-N	610.733	3.466	0	1	KGAF	
COCC(=O)N1CCC2(CC1)CN(Cc1cccc(OC)c1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95793647	QEPXLKNWCAXBHK-VWLOTQADSA-N	507.631	3.251	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95834087	HPUYAVSHZWULCP-FXABVQRQSA-N	578.670	3.373	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95860103	KAIFSXNQEUFTRX-FIAZIHOUSA-N	615.709	3.485	0	1	KGAF	
CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4c(CO)ccc5c4C=CN[C@H]5N)C3=C2)c1	103532085	KYKNOBSUZBTEGM-DMXFMILNSA-O	601.724	3.118	0	1	KGAF	biogenic,in-vitro
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104395329	BOXBMSXNDWJEID-DMTNHVFBSA-N	620.813	3.226	0	1	KGAF	
CC(C)[C@@H](/C=C/[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)CO	137592879	ODNAEMXHPXKRRS-QQBIANAUSA-N	624.815	3.031	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1cccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)n1)C(C)C)C(C)C	150360755	VFTQKZQAASARMU-FKSBZZDOSA-N	934.186	3.371	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CNC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	150563070	NBXJRSXIHKGWRN-PCULNXKLSA-N	654.693	3.323	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	299810642	QVFHHHDKLVZEKJ-SAWIQVRLSA-N	963.168	3.468	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1	299888145	ZXVGCKYCKWNFKJ-ZRWRAHLUSA-N	570.683	3.444	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C(=O)O)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205257	OKHDWCKIYOFCHQ-GDNUSQEOSA-N	593.612	3.422	0	1	KGAF	
C[C@]1(c2ccc3c(c2)Cc2ccccc2-3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311082	ONSABPRQDQUQCT-NVGCTPTOSA-N	624.642	3.383	0	1	KGAF	
Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cccc(S(C)(=O)=O)c5)ccc4=O)c3)nc2)cn1	653695801	MAGQEQDAGPVXHL-UHFFFAOYSA-N	513.583	3.296	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2C12[C@H]1CC3C[C@H]2CC(C(=O)N2CCOCC2)(C3)C1	963155229	YKEWEXFAXHIJPJ-UFXWMYNQSA-N	517.648	3.270	0	1	KGAF	
O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](Cn2nnc(N3CCOCC3)n2)(c2ccc(Cl)cc2)N1	963191321	OYDYFXWZMLBEHK-VGOFRKELSA-N	557.360	3.378	0	1	KGAF	
O=C(CN1CCOCC1)N[C@H]1CC[C@H](Nc2cc(Cl)nn3c(-c4ccc5n[nH]cc5c4)cnc23)CC1	1857607189	ZXATZKPFQCMICU-WGSAOQKQSA-N	509.014	3.098	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2C=CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O	1857743601	YAIAWMFLZPVXBW-DIMQNKOASA-N	518.702	3.341	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O	1857757766	MLLPVUCVZHUKDX-LKZSZHQLSA-N	764.950	3.400	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@H]([C@H](O)C(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)[C@H](OC(=O)C(C)C)C1=C3[C@H](OC(C)=O)C(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@@H]12	2356418920	AKBCEXILHLAVQT-XBPSSEHHSA-N	728.788	3.478	0	1	KGAF	
C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cnccn4)nc3[C@H](C)[C@@H]2[C@H]1O	2356478189	VLNSZZSTJMAVGK-SXVBXKARSA-N	515.705	3.450	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]34C)C2(C)C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356522458	IAPWMCFBEVZNPT-CYZSKJGGSA-N	823.030	3.151	0	1	KGAF	
C[C@@H]1CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@H](C(=O)O)C=CC=CC=CC=CC=CC=CC(=O)OC1	2356672606	QVKYKUBVHVQMPF-HFSJVYJGSA-N	562.700	3.143	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O	2356814783	CLDKKSHLFNGAKV-AQCTUAEDSA-N	599.725	3.116	0	1	KGAF	
COc1ccc(OC)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)c1	61906062	JMWFGNQIRCMLLW-NRFANRHFSA-N	501.388	3.049	0	3	KGAF	
O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccccc1	755810	LNRBOTLRQYRLKK-IZLXSDGUSA-N	561.082	3.405	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2	756010	KHXMECYXKHUHOG-VPUSJEBWSA-N	520.674	3.172	0	1	KGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCN1CCOCC1	4040820	HWHCYAYVBFFLMX-ISKFKSNPSA-N	531.451	3.064	0	1	KGAF	
CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	4173212	ZGXFBYKKTZUAGE-SXOMAYOGSA-N	635.762	3.191	0	1	KGAF	
CCCCCCNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NCCCCCC	5543294	NJZDGXZUYWRFCD-VWLOTQADSA-N	620.803	3.492	0	1	KGAF	
CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12)C(C)C	17545519	CYNVLFGDEQQUPE-FQFDVSBWSA-N	546.580	3.196	0	1	KGAF	
CC(C)OC(=O)[C@@H](C)N[P@@](=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)Oc1ccccc1	32087478	FXYFKOUCXOUPBQ-CUPYOXQXSA-N	517.527	3.159	0	1	KGAF	
O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(Br)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088820	JXPVTNZQUAWEBP-FCHUYYIVSA-N	589.493	3.479	0	1	KGAF	
COC(=O)[C@]1(Cc2ccc(OS(=O)(=O)O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1	40866018	NWSMSBOLLCRCSY-XMMPIXPASA-N	504.513	3.063	0	1	KGAF	biogenic
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(Cl)cc2)N1c1nc(N2CCN(C)CC2)nc(N2CCN(C)CC2)n1	49853474	PKUYLUHQRCDRMN-IAPPQJPRSA-N	616.170	3.204	0	1	KGAF	
CC(C)N1CCC2(CCN(c3ccc(C(=O)NC[C@@H](O)c4cccnc4)nn3)CC2)Oc2ccccc21	68106179	PZKBKFUOXSPSOT-XMMPIXPASA-N	502.619	3.372	0	1	KGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(=O)c1cc(OC)c(OC)c(OC)c1	95560971	WFPNZGWDJRJDEA-PMERELPUSA-N	542.544	3.336	0	1	KGAF	
CCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1	95606694	VEYKAQHNVQSMEK-AXXAOYNRSA-N	794.988	3.035	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95754912	VCXGROJQVVTXEO-WYEJZRMESA-N	581.135	3.340	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@H]1CN(C)CC1CCCCC1	95755126	ICTRKSOOJQUIHO-LXWOLXCRSA-N	544.737	3.080	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2c(C)noc2C)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95846680	PNSFUTWOPPXSCO-QJMRKGMQSA-N	615.709	3.485	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O	95847260	AVDIPSCKDLNPDL-IMWIBFENSA-N	501.649	3.049	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]21	95891811	MZLAOYNCCFHIEG-YXJHDRRASA-N	511.522	3.450	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104542918	RLQVHZUSFYPMNN-CLJLJLNGSA-N	541.645	3.075	0	1	KGAF	
Cc1nnc(-c2cccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)c2)s1	112942182	JZKZXNIZTRPDEJ-UHFFFAOYSA-N	507.597	3.126	0	1	KGAF	
C[C@H](CO)CCC[C@@H](C)[C@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	136135195	XKKUSYWDICPRRU-DMSIPSRZSA-N	532.740	3.325	0	1	KGAF	
COc1ccc(OC)c(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)c5ccccc5)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)c1	169359404	UWJMHBOPPBGJRL-FMDNJGECSA-N	891.964	3.346	0	1	KGAF	
CN(CC(=O)NC1[C@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)S(=O)(=O)N(C)c1c(Cl)cc(Cl)cc1Cl	169727788	ZXKXHXSLZMVQOJ-LGXLZUNNSA-N	537.897	3.056	0	1	KGAF	
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@]1(C)CCCN1)C(C)C	205721871	IHPVMHRTGNEZNG-SJZZQOMKSA-N	729.960	3.002	0	1	KGAF	in-vitro
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	255240549	MYEJFUXQJGHEQK-IZYHLDBHSA-N	530.658	3.014	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1CC[C@H](n2cnc3c(N)ncnc32)O1)Oc1cccc(Br)c1	299808439	SYZGVFWEOUDKTI-ORGHJSFTSA-N	555.326	3.203	0	1	KGAF	
CO[C@]12CC[C@](C)(O1)[C@@H](OC(=O)CCc1cn(C)cn1)C[C@H]1[C@@H](C)CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O	299844093	CJPXZDIPYAHXCN-ZFQKNLBVSA-N	662.821	3.467	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	299878529	JFNVAGHTXMYWQH-XKKHSIBVSA-N	540.657	3.435	0	1	KGAF	
CC[C@@]1(CCc2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284478	YMVFRQSTZPXWON-WQXFPOCQSA-N	657.510	3.440	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cc(Cl)ccc2Cl)([C@H]2CCOC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285966	OCFFBCNKOVEMDD-UMWMYUOOSA-N	661.487	3.135	0	1	KGAF	
COC(=O)c1ccc(-c2ccccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1F	587290173	IDYVFNAIIBQBLA-YRQNYXDJSA-N	674.630	3.230	0	1	KGAF	
CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@]1([C@@]2(CO)CO2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587746519	GNGFUPLITSRCNL-KQJOUFMVSA-N	614.597	3.303	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2cccc(C3=NC(C)(C)CO3)c2)cc1	587934207	DPCQXIYXYIPWOM-PNWDKPAOSA-N	760.701	3.451	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)[C@@]1(COC(=O)c2c(C)cccc2C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C)C(C)C	963155231	YKJUUUONJDHMFA-FTDFVFNGSA-N	909.028	3.117	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@@](C)(O)[C@@H]2C2=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@@H](O)[C@H](O)[C@H]1O	2356410887	DTBFNZSJBVOXES-QPMLGSNCSA-N	692.887	3.005	0	1	KGAF	
CC(C)C[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC[C@@H]3O[C@H](OC(C)C)[C@H](C)[C@H](C)[C@@H]3C)[C@H](CC(=O)NCNC(=O)[C@H](O)[C@H](O)C(=O)N3C(=O)CCC3=O)[C@H](C)[C@@H]2C)[C@H](C)[C@H](C)[C@@H]1C	2356563312	WITMBAIDDQNAEM-LBYXSKPQSA-N	840.065	3.348	0	1	KGAF	
CO[C@@H]1C(=O)O[C@H](C)[C@H](C)C=C(C)C[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2c(Cl)[nH]c3ccccc23)C(=O)N[C@@H]1c1ccc(O[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@@H]2C(=O)O)c(Cl)c1	2356714688	HAVFZVFKBRZERX-FGNUYGRKSA-N	891.799	3.251	0	1	KGAF	
CCc1nc2ccc(C(=O)NCCCN3CCCC3=O)cn2c1N(CC)C(=O)NCCc1ccccc1	61907240	LNIBIEZMUJPJOV-UHFFFAOYSA-N	504.635	3.418	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1	95566315	TWAZXZQUDIIERC-BXTJHSDWSA-N	529.428	3.129	0	3	KGAF	
CC[C@H](C)[C@H](O)C(=O)N[C@@H](CC(F)F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC(F)F)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C	26567660	UDZFQSFAOWENNY-DZBYZWQYSA-N	711.798	3.136	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	26986335	KWJAFFUEDWUZAR-YYPWWLTISA-N	649.833	3.041	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1	28478286	OUGAQGKWPVGZIP-NGDRWEMDSA-N	582.749	3.143	0	1	KGAF	
CC(C)OC(=O)COC(=O)C1(C(=O)OCC(=O)OC(C)C)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1	29564415	UVQPTKLEWIQMHG-XXBNENTESA-N	622.067	3.051	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O	40440437	VLLLITYCMXJBJW-BQMAAZMWSA-N	521.507	3.070	0	1	KGAF	
O=c1c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc2n1C1CCS(=O)(=O)CC1	71316549	NTUGSSWCMOUDCK-UHFFFAOYSA-N	506.531	3.203	0	1	KGAF	
O=C(C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1Cl)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21	71340413	WJYAGHJKWDXOJY-JWQCQUIFSA-N	559.132	3.399	0	1	KGAF	
CC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1	73196651	YMASBDCSTMYTAD-INIZCTEOSA-N	581.043	3.224	0	1	KGAF	
CC(C)(O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1	95553351	JZHNZBHYBGCRGX-UHFFFAOYSA-N	563.478	3.451	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1	95701530	DQXOTYCHMPVTOU-OSOCVKALSA-N	569.680	3.307	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95782880	PPWODYDMFVHKPN-TWUWCHPWSA-N	600.738	3.382	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)O3)cc1	95826418	VTZCGURGDBFURR-WOGZVKCMSA-N	625.744	3.475	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)CC1CCCCC1	95834259	QUBNYOYZPRCGDK-WZOHSFFVSA-N	509.651	3.461	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95837019	XCPQPKOGNKSDIP-HEKZAOSPSA-N	519.646	3.333	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)O2	95857425	NWAFLBVTFDLZLX-YKFMDHBFSA-N	580.748	3.449	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(C)=C1C2(C)C	98083555	YQXOPHVWXHANSV-VQQGRJEZSA-N	828.953	3.077	0	1	KGAF	
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1	98208861	KOYHHSRUNXTXFB-WNJKUOTESA-N	590.739	3.066	0	1	KGAF	in-vitro
CN(CC(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)S(=O)(=O)N(C)c1c(Cl)cc(Cl)cc1Cl	101508851	ZXKXHXSLZMVQOJ-WKQRWORZSA-N	537.897	3.056	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3cc(C(=O)NOC)c(Br)cc3F)ncnc2cc1OCCNC(C)=O	143208009	JVCLZAIVGDIVLO-UHFFFAOYSA-N	561.368	3.206	0	1	KGAF	
Cn1cnc2cc(-c3ccc([C@H]4CC[C@H](N5CCOCC5)CC4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O	144802571	DJAWSBWFFZYDFN-ODGPQVTHSA-N	503.647	3.173	0	1	KGAF	
NCCOCCOCCOCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2	150528158	OSNKDBJRGIQKQV-DHUJRADRSA-N	914.998	3.311	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1	169354205	CFRXEDVVVVCCFS-QDPGVEIFSA-N	555.653	3.049	0	1	KGAF	
COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4[C@H](O)CO[C@H]5C=CC=C[C@H]54)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1	169360797	CTTOSOFVQNHZFT-FPKKJHBWSA-N	782.861	3.242	0	1	KGAF	
CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@H](COc3ccccc3)NC(=O)c3ccccc3)C[C@@](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@H]1O)C2(C)C	169371735	CBAXZUOXKVIXJP-NPXJLEPTSA-N	885.960	3.234	0	1	KGAF	
CC(=O)NC[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](NC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	195475124	LNDTXIMMLBSMGM-PUPKHNQQSA-N	530.577	3.028	0	1	KGAF	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)C=C[C@]2(C)O)[C@@]2(C)CC[C@]3(COC(=O)C3)O[C@@]12C	238773121	HMJFDWMBGFELMO-VWJBULGVSA-N	570.635	3.293	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3cc(CO)cnc3o2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	253635911	HGLNUSNAKTZJGO-MHNDCPGDSA-N	683.850	3.105	0	1	KGAF	
C/C=C(\C)C(=O)OC[C@]1(C)O[C@]23[C@H](OC(C)=O)[C@H]1C[C@H](OC(=O)/C=C/c1ccccc1)[C@]2(COC(C)=O)[C@@H](OC(=O)COC(C)=O)CC[C@]3(C)O	299869858	VMQUIDZZSIFSPK-VPXQXUQFSA-N	714.761	3.170	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(C(=O)O)c(F)cc3[nH]2)NC(=O)OC(C)(C)C)cc1	586931711	ARAMEGUDAPFIOC-INIZCTEOSA-N	576.651	3.427	0	1	KGAF	
Cn1nc(-c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)c(I)c1C(=O)O	587180421	QOJBUMDISIYBRZ-UHFFFAOYSA-N	610.351	3.238	0	1	KGAF	
CC[C@]1(c2ccc(F)cc2C(F)(F)F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289175	CTYGVIFRYHFRAK-VYXARDAWSA-N	636.547	3.359	0	1	KGAF	
COc1ccc([C@@H]2CCCC[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1F	587291447	QYCRPULDTVSTNW-GWDBHFKSSA-N	638.641	3.140	0	1	KGAF	
Cc1ccc(C(=O)Nc2cccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587297060	ZKKSGBLXCQCLHL-YRQNYXDJSA-N	655.656	3.198	0	1	KGAF	
Cc1ccc([C@]2(c3[nH]c4ccccc4c3N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587303809	MDECVVDGCMCWNI-UBKJKYHKSA-N	666.683	3.212	0	1	KGAF	
COc1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1	587317325	JVINQSZCQBJLHI-QFHTXQQCSA-N	634.659	3.374	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc1)CC2=O	587472278	ZVVUWZCBUNTUNT-HHHXNRCGSA-N	573.639	3.322	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CCCC[C@@H]2NC(=O)OC(C)(C)C	961788379	RSPKGEPTXAGJKY-VIYORZMQSA-N	564.683	3.041	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2C=CCNC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)C2(CCCC2)N(C)C1=O	1857627935	QANASCKUTHFPIC-HTZJHERLSA-N	604.748	3.410	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOC[C@H]2CO)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl	1857628359	XVQYLXCCZQNJKO-KUHUBIRLSA-N	511.431	3.051	0	1	KGAF	
C[C@]12C[C@@H](OC(=O)C1=O)[C@H]([C@H]1CC[C@H]3[C@@H]4CC=C5C[C@@H](S(=O)(=O)O)CC(=O)[C@]5(C)[C@H]4CC[C@@]31C)CO2	2356404410	NBURNTZGPJGRCR-WQVOTYTASA-N	520.644	3.291	0	1	KGAF	
CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H](O)[C@H]2C[C@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@H]2C(=O)O[C@H](C(C)=C[C@@H]2CC[C@H](O)[C@H](O)C2)[C@@H](C)[C@H](O)CC1=O	2356497381	LSYLBCMNBQURNP-OODPMBQNSA-N	763.966	3.165	0	1	KGAF	
CC[C@H](O)[C@@H]1[C@@H]2CC[C@H](c3ccccc3)[C@@H]2C[C@@H]2[C@@H]3C(=CCCN12)OC(=C1OC(=O)C(CO)=C1OC)[C@H]3CO	2356742751	XZPGZUDLMJNSEP-WJVDQLRGSA-N	537.653	3.214	0	1	KGAF	
CNCO[C@]1(CNCNC[C@H](C)O)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)c2c1[C@H](C3)[C@H](c1ccc3c(c1)=CCN=3)C=C2	2356824762	GYNGHJCZLXUWAF-ZFIBHZMQSA-N	847.022	3.374	0	1	KGAF	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]3N(S(=O)(=O)c4ccccc4)c4ccccc4[C@@]3(Br)C[C@H]12	59796395	AOOMOTBTLDPMHP-WDXXJDDHSA-N	552.450	3.154	0	3	KGAF	
COc1ccc(CNC(=O)O[C@H]2CN(C(=O)OC(C)C)N(C(=O)OC(C)C)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@]23O)cc1OC	95569998	LHQGYKMHEIEQEP-FMVCKAMOSA-N	678.761	3.034	0	3	KGAF	
CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	787862	QSHVZDNJEBTWHY-ZEQKJWHPSA-N	549.672	3.224	0	1	KGAF	
C[C@@H](O)COc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1	14943110	SPEPPPKXFJRIFN-VUGKQVTMSA-N	617.784	3.329	0	1	KGAF	
Cc1cc(NC(=O)CN2CCN(C[C@@H](O)COc3ccc4sc(C)nc4c3)CC2)c2ccccc2n1	22932407	IIIAAMCKBYJVOM-HXUWFJFHSA-N	505.644	3.457	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@H](CC(=O)O)Cc3ccccc3)N2C1=O	27552859	FORFDJKYIXRELO-ABQRKTDGSA-N	546.624	3.462	0	1	KGAF	
CCC(=O)NCCc1cc(Oc2c(I)cc(C[C@@H](N)C(=O)O)cc2I)ccc1O	27619717	PMTBOOCYQRDDKX-MRXNPFEDSA-N	624.213	3.417	0	1	KGAF	
O=C(NCCCN1CCOCC1)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=S)Nc2ccc(I)cc2)CCCC1	28711606	XYBPMRHSDMWKIF-RUZDIDTESA-N	663.626	3.456	0	1	KGAF	
CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1	29039931	SGWACYVRKXWJNK-QLWBXOBMSA-N	509.630	3.404	0	1	KGAF	
O=C(CSc1cc(-c2nn(C[C@@H](O)CN3CCC(c4ccccn4)CC3)c3c2CN(C(=O)CO)CC3)ccc1C(F)(F)F)N1CCOCC1	49793245	WAWVBVJOBWMYGT-VWLOTQADSA-N	702.800	3.032	0	1	KGAF	
O=C(O)CCNC(=O)[C@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O	71315791	CAAAUGRIUXVOFU-HSZRJFAPSA-N	541.604	3.143	0	1	KGAF	
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)O[C@@H]2CCCCO2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O	72125895	HMVLDMZOSYEJDW-NKBNDPGBSA-N	686.659	3.221	0	1	KGAF	
CC(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1	72148946	FZGFXRIDZGYWIK-CPCREDONSA-N	696.853	3.396	0	1	KGAF	
COc1cc2nc(N3CCC[C@H]3C(=O)OC(C)(C)C)nc(NCCCN3CCOCC3)c2cc1OC	82119636	RTKWNXHEWHHWJN-FQEVSTJZSA-N	501.628	3.092	0	1	KGAF	
Cc1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2CCCN2CCOCC2)cc1C	82191748	GODUUCUKCQABFO-VWLOTQADSA-N	504.635	3.209	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95606380	KSMBSRZMXQIWHU-FGLDKADISA-N	835.060	3.340	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	95613639	WPCFURQHDKJTAG-DKYAJNIPSA-N	846.035	3.493	0	1	KGAF	
C[C@@H]1CC[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)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@]1(C)O	100782354	RRIMLWHUVCZACL-SVUJTNHJSA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
Cc1cc(C(=O)NC2(C(=O)N[C@@H]3CCc4cc(-c5cc(Cl)cc(F)c5-c5nnn(C)n5)cnc43)CC2)on1	142264716	DNZZUJBLUHTHMB-GOSISDBHSA-N	536.955	3.094	0	1	KGAF	
Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12	148305238	BBMMGXAOQOENNN-UHFFFAOYSA-N	500.611	3.497	0	1	KGAF	
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(C(C(=O)O)C(=O)O)cc2)/C=C\C[C@@H](Cc2cccc3ccccc23)CNC1=O	164787871	FYIJOFSDJMOTGX-KGFGIVFVSA-N	754.837	3.381	0	1	KGAF	
CCNC(=O)Nc1nc2cc(-c3cncc(OCCN4CCOCC4)c3)c(OC[C@@H]3CCOC3)nc2s1	169340139	AZVOQBVEWXMNPO-QGZVFWFLSA-N	528.635	3.021	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@H]2[C@@H](OC(=O)C=C(C)C)[C@@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	169361306	DLQLBAMVRBKNAM-RAAHUGIRSA-N	827.921	3.483	0	1	KGAF	
CCC[C@@H]1C[C@@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@@H](N[C@@H]3CCOC[C@@H]3OC)C[C@@H]2O1	169706013	AJCBTVQOEURVOB-PMRRQPLWSA-N	511.585	3.485	0	1	KGAF	
C[C@H]1O[C@H](C[C@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	195250200	VXKCOWQWIMVHEX-QKTZNMEPSA-N	841.911	3.454	0	1	KGAF	
CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5cccc(C(F)(F)F)c5)sc4c3)cc2)C1	222083289	RLRULPWNWKGBJK-VWLOTQADSA-N	710.778	3.250	0	1	KGAF	
COc1c(OC(C)=O)cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc12	238771182	WKZDZCRFHVKZLN-UHFFFAOYSA-N	542.449	3.095	0	1	KGAF	
CC[C@H](C)CC/C=C/C=C(\C)[C@H](O)C/C=C/C=C/C(=O)O[C@H]1[C@H](O[C@H]2O[C@@H](COC(=O)/C=C/C=C/CC[C@H](O)CC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c32)[C@@H]1O	255284649	YKYGJTLYLZXNDB-LEBBJLACSA-N	903.028	3.036	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	299880935	NDDOMQIHBHQVLI-ISCKJPLLSA-N	509.647	3.475	0	1	KGAF	
COc1ncc(F)cc1-c1nc2cc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc2[nH]1	587176657	ZLEMECPXNRIANJ-UHFFFAOYSA-N	508.535	3.371	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5c(I)c(C(=O)O)nn5C)nc4c3)cc2)CC1	587179980	BQZFVYPCTXWZQU-UHFFFAOYSA-N	613.460	3.308	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)c(C(=O)OC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587206619	XDEVGQLVTHORKD-FNLTVNSOSA-N	619.675	3.380	0	1	KGAF	
Cc1cc(Cl)ccc1-n1cccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285441	LGCZGSUBICDZLR-PUJFXAHDSA-N	636.053	3.390	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(Br)c1OC(F)F	587290082	SLOJUPHOTUAFNJ-KJYSMKITSA-N	697.434	3.010	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](COCc2ccccc2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292476	BQWUNDRFTJRYBG-VBCOLLMZSA-N	660.647	3.147	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2cccc(F)c2)(c2cccc(F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295426	UIODWBOJGQZCIH-ZWQRWEADSA-N	648.611	3.312	0	1	KGAF	
C[C@@]1(CSc2nnc(-c3cccc(Br)c3)o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315528	RMDBXNCEBWJYAB-PZLLGUFBSA-N	729.558	3.259	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)C(=O)c5cc(C)ccc54)[C@@H](C)C3)c(F)c21	1857571705	KSILTVBXQBGZLG-HNNXBMFYSA-N	524.524	3.004	0	1	KGAF	
N=C(NNc1nc(Cl)nc(=Nc2cccc(S(N)(=O)=O)c2)[nH]1)NS(=O)(=O)c1ccccc1SCc1ccc(C(F)(F)F)cc1	1857748987	DQSICBMAHPPHHD-UHFFFAOYSA-N	688.139	3.479	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]21	2356424797	VTDLGHFMEISLMC-LLQGFQJLSA-N	617.791	3.028	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)C[C@H](O)[C@@]43O)C2)O[C@@H](C)[C@H]1O	2356467332	MKAWBADWUNBVAW-NUDILMBRSA-N	534.690	3.110	0	1	KGAF	
C[C@@H]1C[C@H](O[C@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@@H]2O)Cc2cc(O)cc(O)c21	2356544888	HSSDDGQDMDJKGU-SFDNNSJWSA-N	648.661	3.272	0	1	KGAF	
CC(=O)OC[C@H](C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O	2356632083	FBMPBCOCKACYIL-ZMAXQCBASA-N	682.892	3.348	0	1	KGAF	
CO[C@@H]1[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](O)[C@@H]1O	2356681776	GMBVUGHYPBLFHG-KKWRNWBPSA-N	534.690	3.110	0	1	KGAF	
CC(C)C=C[C@H](COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	2356830341	JGXKQFAUCAZKSE-SPEUANPVSA-N	580.762	3.423	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@H]([C@@H]1CC=CCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	2486191	XTJIQLPOHQLMNY-ZFWHIUCFSA-N	567.086	3.225	0	1	KGAF	
COC(=O)Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(OC)ccc21	8683956	JRVBSVVWLCMZAI-BYYHNAKLSA-N	551.646	3.373	0	1	KGAF	
CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5cccc6c5OCCO6)CC4)cc23)CC1	13606643	ZKDTULNFGWCQJA-UHFFFAOYSA-N	502.615	3.090	0	1	KGAF	
CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(-c4ccc[n+](C)c4)oc(=O)c3[C@H](O)[C@@H]21	14299901	DMGHSMMQEUIYAK-QIEGGUOOSA-N	598.669	3.185	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCO	14943393	HXCJNPQEJMWFOR-UNFRKHOWSA-N	569.743	3.372	0	1	KGAF	
O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@@H](O)Cc2ccccc2)c(F)c1	26257559	OVLXXPRVSJGOGV-DRBLOIPVSA-N	643.634	3.450	0	1	KGAF	
C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)CCc1ccccc1	28013611	RDWSVPOBEJBGBL-SBZVUBOMSA-N	567.690	3.220	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@H]2CCCC[C@@H]2n2cncn2)CC1)[C@@H]1Cc2ccccc2CN1	28365555	OUXUPILGGCGFJJ-CRNKYVSFSA-N	576.145	3.001	0	1	KGAF	
COCCOCO[C@]1(C)CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C	29342331	VEPRTCLPNWCXAQ-UXSGBDORSA-N	581.710	3.441	0	1	KGAF	
Cc1cccc(S(=O)(=O)N[C@@H](Cc2ccc([C@@H]3CC(=O)NS3(=O)=O)cc2)c2nc3ccccc3[nH]2)c1	36088839	SXGDVRXCZSTLAD-GOTSBHOMSA-N	524.624	3.024	0	1	KGAF	
CC(C)n1c(=O)c(C(=O)NC2C[C@@H]3CC[C@H](C2)N3CCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21	42966409	YKXGIMSDZUVCMI-NXMIGULDSA-N	571.788	3.055	0	1	KGAF	
CNC(=O)[C@@H]1CN(C(=O)CCCCCNC(=O)OC(C)(C)C)C[C@H]1C(=O)NC[C@H](NS(=O)(=O)CCc1cccc2ccccc12)C(=O)OC(C)(C)C	49679302	DYXPBNWKICEDCB-OCBJUFRSSA-N	745.940	3.034	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)OCc1ccccc1)C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49832790	IHXGHZKZWBJRMK-MTHLPPHXSA-N	679.859	3.215	0	1	KGAF	
Cc1ccc(-c2nc(C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)N3CCNCC3)co2)cc1	82072485	PYJWXHKNZMRVRG-DEOSSOPVSA-N	533.629	3.277	0	1	KGAF	
O=C(OCc1ccccc1)[C@H](Cc1ccccc1)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1	95576889	POINEIDSWWNBDH-PDKZCKFXSA-N	639.573	3.472	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1	95699612	ZXOCSHLRVHMIRD-FHAGJXEFSA-N	513.660	3.119	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1	95703422	WBHGXNPHCZPTGT-XHNVNVPESA-N	527.618	3.429	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95832791	YVPPWHBSXPUNSW-XFAGBWLFSA-N	557.635	3.358	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95856305	ZRYCJVWXCNEQKV-RHGYRFJNSA-N	500.640	3.229	0	1	KGAF	
NS(=O)(=O)c1ccc(-n2cc(CO[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)nn2)cc1	96210668	GTFXZZCYZNZBPR-VLMNPVQYSA-N	698.710	3.464	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H]1Cc2ccccc2N1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1	96935230	LLMHUZNGBKKMAA-FDTGPBLFSA-N	547.681	3.058	0	1	KGAF	
CCCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1	103256354	HSKPWLBWANOLQJ-TYKWCNGQSA-N	546.694	3.067	0	1	KGAF	
CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	104497861	MASQXLKRBFRSHY-GMQQYTKMSA-N	539.673	3.055	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCNC(=O)CS(C)(=O)=O	137871335	AZWGHQIJMYOUGY-UHFFFAOYSA-N	580.436	3.329	0	1	KGAF	
Cc1ncc(C(=O)NCc2ccccc2N2CCN(C)CC2)cc1NC(=O)c1cnn2cc(-c3ccnn3C)ccc12	142433029	YNZAXZLVWICHKC-UHFFFAOYSA-N	563.666	3.372	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl	145838976	HYOCBTTZXCDPCE-WMZOPIPTSA-N	525.414	3.144	0	1	KGAF	
CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCC2)C(=O)C1=O	169311283	YDWPLDCELAEATF-ZLESDFJESA-N	673.855	3.073	0	1	KGAF	
CCOc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1	169355753	FKGSMIXRTIJXDT-OFBRLNSMSA-N	530.625	3.219	0	1	KGAF	
O=C(Cc1ccccc1C(=O)OCc1cc(O)ccc1O[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	238735366	BLJOCMFYBRPSHN-FYRBEURXSA-N	628.630	3.218	0	1	KGAF	
CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@@H]3C=CC=C[C@H]32)[C@H](C(=O)NCC(F)(F)F)C1	299806478	SFKIFCAHZIYKHM-JLHQZQOVSA-N	725.809	3.324	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	299877883	IAMGHHWAHBPUMU-QACLQDTKSA-N	675.893	3.447	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN	299880886	NAMZNEYTFAXQQC-SCTDOJESSA-N	543.753	3.229	0	1	KGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)c1	587230092	FFINDISQPCJDQA-UHFFFAOYSA-N	551.625	3.320	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2([C@H]4CC[C@H]2Cc2cc(Br)ccc2C4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281216	BBNZKZDHDCQVCC-IDAOTWCYSA-N	681.532	3.222	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccn2-c2ccc(Cl)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286147	OXIPPMJOEYYOTO-RHDLFITASA-N	622.026	3.081	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccncc2)(c2cccc(C(F)(F)F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290406	VKTYTRWXYZZAPP-ZUKCZQLWSA-N	667.589	3.254	0	1	KGAF	
Cc1cc(C)c(-c2nc3ncccn3c2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587301394	GZDGIRXXFMYXNR-VGAFLJQGSA-N	681.698	3.272	0	1	KGAF	
CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318499	HYUUECMALBGBAL-HYOMHICYSA-N	724.715	3.090	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	587841088	PIUQOGOCNNSYBC-WHEQGISXSA-N	508.413	3.493	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(C)[C@H]1C[C@H]2C=C[C@H]1CC2	961946093	BECKOLHJJCJJSA-HGRRVXGDSA-N	501.627	3.196	0	1	KGAF	
CCOC(=O)[C@@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21	962907135	ZZBAAVHCGGCKGG-OYRDERLMSA-N	525.562	3.370	0	1	KGAF	
CS(=O)(=O)N1CCCc2cc(ccc2N2CCOCC2)NC2=NC=C(C(F)(F)F)C(=NCc3cccnc31)N2	1772569681	BHHAWDHWFJBPHA-UHFFFAOYSA-N	563.606	3.046	0	1	KGAF	
CCCOc1ccc(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)C(=O)Nc2cccc3ccccc23)C(C)C)cc1	1772582735	DPRGPUSLFXWJTI-LSYYVWMOSA-N	577.634	3.316	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@@H](CO)CCn1cnc2c(O)nc(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1	1772607391	HJIIWFJHTVYLFN-WUDFUUNCSA-N	570.543	3.038	0	1	KGAF	
Oc1ncnc2c(-n3cc(CCN4CCC(c5cccc(CCN6CCOCC6)c5)CC4)cn3)nccc12	1857542106	MQVSMJMODJEBMM-UHFFFAOYSA-N	513.646	3.213	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1	1857652632	LDDDGIHXYBWEAR-UHFFFAOYSA-N	570.654	3.152	0	1	KGAF	
CC(C)=CC[C@H](O)[C@@H](C)[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356458354	LRONDGZWCVNLRJ-QEDLMXBKSA-N	578.787	3.073	0	1	KGAF	
COc1ccc([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)cc1	2356465616	ATMFHNWRJMSKJS-PAGJKFBLSA-N	629.728	3.384	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H]2[C@H](C)[C@H]([C@@H]3C=C(C)C(=O)O3)O[C@]23CC[C@]2(O)C[C@]45OC(=O)C[C@@H]4OC(C)(C)[C@@H]5CC[C@H]2[C@@]13C	2356744499	NIEWGKGQPUZIJM-MZTYVNDXSA-N	558.668	3.394	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2C[C@@]3(C[C@H](O)[C@@H]4C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]4(C)[C@H]13)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23C[C@H](O)[C@@H]4C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]4(C)[C@@H]2[C@H](OC(C)=O)C[C@H]1C3	2356759875	HBLYPVGCCIWEHX-LKHVCHJSSA-N	901.056	3.322	0	1	KGAF	
CCCCCC[C@](C)(O)[C@H]1Cc2c(c(CO)c3c(c2OC)C(=CCn2ccnc2N2CN=C4C(=O)NC(=N)N=C42)C=C(C(=O)OCC)O3)O1	2356822187	FSYXRWRMSOVZCU-NHOCJEJCSA-N	675.743	3.013	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccccc1N)OCC	4333301	BRAHINUBQFUTNH-LADGPHEKSA-N	533.562	3.346	0	1	KGAF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(Cl)ccc(S(=O)(=O)N2CCOCC2)c1Cl	27315474	FXDFBJSMLSZSON-JOCHJYFZSA-N	658.557	3.198	0	1	KGAF	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1	27768740	MJHYBJOMJPGNMM-DEKQUFKTSA-N	539.581	3.131	0	1	KGAF	
CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)c(F)c2F)cc1)C(=O)O	28703482	XDMNZEZWMRVFLP-AUBMYDRESA-N	553.553	3.298	0	1	KGAF	
O=C(C[C@H]1S[C@H](c2ccsc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12	29388811	ZGUXWMDBJAQSQS-VAVYLYDRSA-N	566.749	3.389	0	1	KGAF	
COC(=O)CC(=O)N(Cc1ccccc1)c1ccc2c(c1)O[C@H](Cc1ccc(C(=N)N)cc1)C(=O)N2C	40891917	RSVVNSOLZBKIHK-XMMPIXPASA-N	500.555	3.033	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	43641121	JPFBIYKPFUSXBE-IMEWLEGZSA-N	592.689	3.133	0	1	KGAF	
O=C(CSc1cc(-c2nn(C[C@H](O)CN3CCC(c4ccccn4)CC3)c3c2CN(C(=O)CO)CC3)ccc1C(F)(F)F)N1CCOCC1	49793246	WAWVBVJOBWMYGT-RUZDIDTESA-N	702.800	3.032	0	1	KGAF	
O=C(CSc1ccc2ccccc2c1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CNS(=O)(=O)c3ccccc3)CS[C@H]12	58581569	CJRIMHOFYLPXOM-PNXPKCJESA-N	595.724	3.205	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82165490	FFAJRYKYXUGREL-UKILVPOCSA-N	530.735	3.217	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCCSC)OCC	82220958	GLYFWYSNMCYOHG-SFTDATJTSA-N	516.597	3.317	0	1	KGAF	
O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@@H](O)[C@](CO)(C/C=C/c1ccccc1)O3	85593535	HNNFSWQRCZRTCX-FQWIZIMGSA-N	518.518	3.122	0	1	KGAF	biogenic,in-vitro
CCCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95535640	ISXFTRWXVQNDLR-WZUXKDABSA-N	751.929	3.130	0	1	KGAF	
O=S(=O)(Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)NC1CC1	95555387	LKOLDYBWXOYQMQ-UHFFFAOYSA-N	586.266	3.325	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Cc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O	95564388	WVWYXMPUIBQGFD-RHSNAQLASA-N	802.063	3.248	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95709155	CFOMXGLRUGTVCI-GOHWNWGWSA-N	518.614	3.073	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95822248	ICGJMNFIRUJJTH-CEYNDMKZSA-N	625.766	3.158	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95846304	SRMOBIZRJZUISC-REHUZNOOSA-N	546.690	3.066	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95846988	WCIPZIUGQUIAMY-DFXHWTJYSA-N	655.195	3.215	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95848922	GRQQCURPJJKOPI-ASHZAFPQSA-N	583.686	3.080	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95853814	GUXLWMYCELUXAD-HNPLUWAHSA-N	635.736	3.176	0	1	KGAF	
CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CN(C(=O)OCCC3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103261863	IBTNWMCVNRBLLN-NGTQJJKESA-N	624.701	3.413	0	1	KGAF	
CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1	104367201	SPRZABZHRXFSPR-QTLGCAHFSA-N	559.132	3.304	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2	104446172	LYOKOCYFUJBBKB-SSEXGKCCSA-N	575.754	3.307	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	150599433	SFUGSXPFEQWGAS-TXHDDHBJSA-N	721.899	3.346	0	1	KGAF	
CC[C@@](O)(CC(=O)O)c1cc2n(c(=O)c1CO)Cc1c-2nc2ccc(O)cc2c1[Si](C)(C)C(C)(C)C	195299396	RNEIQFNWYJTNJF-HHHXNRCGSA-N	510.663	3.411	0	1	KGAF	
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	255196723	ARPGURKWJGBPTN-ASPSLOFTSA-N	636.867	3.216	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@](C)(N)c5ccc(S(=O)(=O)O)cc5)[nH]c4c3)cc2)CC1	586957566	BQKDMZZFFSYSSW-MUUNZHRXSA-N	548.669	3.032	0	1	KGAF	
C[C@@]1(c2cc(Br)c(O)c(Br)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283710	VPFSNOBXMKCFEJ-KZOOMRORSA-N	710.324	3.042	0	1	KGAF	
O=C(O)c1cc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)ccc1Cl	587286380	PWOJXYRRRZHDJS-QSPQLFMXSA-N	667.019	3.249	0	1	KGAF	
COc1ccc([C@@]2(Cc3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587294737	PSWNTRHIPZFHHB-NVGCTPTOSA-N	660.647	3.182	0	1	KGAF	
COCc1cc(C)nc2oc([C@@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(N)c12	587296683	BYIJIGMJAYWUPH-FNZLAGSFSA-N	712.708	3.018	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC2(CCC([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)CC2)CC1	587303589	UNHSPCUWKJHETB-CUOCVEGISA-N	697.778	3.472	0	1	KGAF	
Nc1nc(O[C@H](c2ccc(Cl)cc2-n2ccc(C(=O)O)n2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1	1772636998	POEMDYYYIOCCSR-OXJNMPFZSA-N	595.966	3.312	0	1	KGAF	
CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(CC(=O)CCCCC(=O)N=c3ccn([C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)c(O)n3)cccn12	1857556664	BAUDQRVYCZEXFS-HRKRDTLYSA-N	737.254	3.159	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCCNc5cccc6c5C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O	1857564456	ZDYIWDFMTLECCN-JGCGQSQUSA-N	831.935	3.088	0	1	KGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H]3CCN(S(C)(=O)=O)C3)[nH]c3ccc(Cl)cc23)c1	1857581463	IVLLHKXPLMDWGL-MRXNPFEDSA-N	510.037	3.035	0	1	KGAF	
CCCn1c(O)nc2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Br)cc5)CC4)cc3)[nH]c2c1=O	1857600779	UGKYSTLSSKLXJO-UHFFFAOYSA-N	573.473	3.176	0	1	KGAF	
OC[C@H]1O[C@H](Oc2ccc(C=Cc3cc(O)c4c(c3)O[C@@H](c3ccc(O)cc3)[C@@H]4c3cc(O)cc(O)c3)cc2)[C@@H](O)[C@H](O)[C@H]1O	2356374848	HWGLAKWMDNDFJI-SOMMQWTOSA-N	616.619	3.124	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C	2356374902	JMMKFLCVYVBTCD-HYKJKDMVSA-N	617.791	3.028	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]1C[C@]1([C@]34C[C@@H]5C(=O)N[C@H](Cc6cccs6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21	2356459556	REILDYBHTSSVQM-MLDFHTGQSA-N	670.795	3.111	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)C[C@H](OC(C)=O)[C@@H]3[C@@]1(C)C2=O	2356477623	BOTZVRMMHUBKCT-PTRVIRKOSA-N	586.634	3.383	0	1	KGAF	
CC[C@@H](C=C[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C	2356485122	TZCNBGOTFQYFAL-FEOOZJLVSA-N	736.984	3.449	0	1	KGAF	
COC(=O)C1=C2CC[C@@H]3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)[C@@H]2CC[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356517785	USJADHPCIDKVQY-BBTAMFHPSA-N	690.695	3.032	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O[C@H](OCC(=O)O)[C@H](O)C(=O)O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	2356533883	CGACRJSIKAAWCW-MAQVLSLVSA-N	810.931	3.020	0	1	KGAF	
CC(=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@H](O)C[C@@]12C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356553797	MJAUJWRRQODXKO-ZFGKNNBGSA-N	638.883	3.297	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C3CC(C)C3)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@@H]1O	2356614094	HOMBQUINDCIKEH-KEAPDXBESA-N	758.003	3.307	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H]([C@@H](C)CC)NC(=O)c2csc(n2)CNC(=O)[C@H]2N=C1O[C@H]2C	2356684081	JFWABYMXSVHLEW-VWJLKNNCSA-N	532.692	3.077	0	1	KGAF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@H]3CCC4(CCCC4)CC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1	2356778361	SRFOZPPGTCWTNC-QZAGEXROSA-N	510.679	3.038	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@@H](O)[C@@H]2CCO)cc(OC)c1O	2356837731	LMMCNMUFVXJCSR-OYNKEPASSA-N	627.779	3.404	0	1	KGAF	
C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	38146648	PVNVTOXKKWKBNB-OFVILXPXSA-N	554.603	3.356	0	3	KGAF	
CC1=C[C@@H](C(=O)NCC2CCC(C(=N)N)CC2)n2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n2C1	3870745	HKVVMQTWGPLJEV-QVKCHMKDSA-N	528.657	3.003	0	1	KGAF	in-vitro
CS(=O)(=O)CCCCCN1C(=O)N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1	14907381	WOSXSJHAZUAABD-GKQHHHCTSA-N	560.757	3.046	0	1	KGAF	
O=S(=O)(N[C@H](Cc1ccc([C@@H]2CC(O)=NS2(=O)=O)cc1)c1ncc[nH]1)c1cccc(C(F)(F)F)c1	28977357	WHKVCJHBYDWODM-MSOLQXFVSA-N	528.534	3.422	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@](O)(C3(O)CCCCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	34884896	XUSNZMWIHIUYAB-CKXGOFNASA-N	512.555	3.259	0	1	KGAF	
COc1ccc(N(C)C(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1	40875001	WLEKHBHSQHEZQU-UHFFFAOYSA-N	506.542	3.216	0	1	KGAF	
N=C(N)NCCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=N)N)ccc21	42834783	FTGLEOJXTVUCBP-MHZLTWQESA-N	606.735	3.001	0	1	KGAF	
NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3ccc(N4CCS(=O)(=O)CC4)nn3)ccc12	43205756	UJGMROGDTTZZAX-JOCHJYFZSA-N	559.574	3.260	0	1	KGAF	
C[C@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O	49748564	AEWCNAURTILZJX-INFFJWBVSA-N	648.760	3.316	0	1	KGAF	
CC[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	49817567	JKJPXTKWSRPGFZ-IIMJLWIBSA-N	599.773	3.066	0	1	KGAF	
O=C(CN1CCCC[C@H]1CCO)Nc1nc2cc3nc(NC(=O)CN4CCCC[C@H]4CCO)sc3cc2s1	58492703	ZZUBVGVQXRTADV-ROUUACIJSA-N	560.746	3.257	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1	82213846	VJVKBLTVJLPNJY-NWSQWKLXSA-N	501.649	3.135	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C(=O)c3ccco3)C2)c1	82214028	FOKGZLLHYVKVQC-PKTZIBPZSA-N	508.571	3.464	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)C	95825586	STGWCSQNSTYFHE-SEXOINJZSA-N	506.647	3.070	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95853314	GWWYTGVCATXFJT-HOOSLVGPSA-N	567.108	3.411	0	1	KGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95898891	JTCZGLOUSBJUER-GSHUGGBRSA-N	553.530	3.337	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1	95901730	JTKPUOMASGTZAW-IBFWWDTPSA-N	505.546	3.103	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(N)=O	96142867	HRJWQNXZOPGOGK-MEROQGEASA-N	651.764	3.006	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccccc5Cl)CC4)CC3)c(F)cc2c1=O	103231214	UCKXCAQINZCPMR-UHFFFAOYSA-N	568.049	3.298	0	1	KGAF	
O=c1n(S(=O)(=O)c2ncnn2Cc2ccccc2C(F)(F)F)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F	118902662	RUQQITPEFZGHMZ-INIZCTEOSA-N	596.897	3.184	0	1	KGAF	
C[C@H](Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1)[C@@H](C)O	144205555	VHDZCDPWDRNNTM-MSOLQXFVSA-N	501.591	3.299	0	1	KGAF	
CC[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12	145293254	OKBIPZYWYPWAND-VUMQFKOGSA-N	535.447	3.305	0	1	KGAF	
CN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccnc(C(F)(F)F)c4)nc3C(N)=O)cc2)CC1	149925704	ODZCIWWVUPAAKM-UHFFFAOYSA-N	504.538	3.323	0	1	KGAF	
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@H](C)C(=O)OCC(C)(C)C)N[C@H](C)C(=O)OCC(C)(C)C)[C@@H](O)[C@@]1(C)F	150609667	SEPFVVMUCNBETD-PPFORKMISA-N	689.723	3.053	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCc2ccccc2C=CCCNC1=O	299812531	HPCVAFISJXNTEA-UPRLRBBYSA-N	534.701	3.094	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC	299874051	ATYXHAQWMGWJQQ-SDUSCBPUSA-N	512.647	3.142	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCO3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203295	DVVXEODAGGHJEV-UFHLPQEXSA-N	575.622	3.313	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Cl)cc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587282028	IOUOZOBZIACKNR-RNPBDUJBSA-N	635.847	3.053	0	1	KGAF	
CCOC(=O)[C@@H]1[C@H](c2cc3ccccc3[nH]2)N[C@@H](c2cc3ccccc3[nH]2)[C@H](C(=O)OCC)S1(=O)=O	653795623	GSYGVWVLIVFISX-NEWJYFPISA-N	509.584	3.313	0	1	KGAF	
COC(=O)Cc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CC(F)(F)CC5)CC2)c1	653849263	DTVFQHOXYKFHFO-UHFFFAOYSA-N	526.588	3.337	0	1	KGAF	
CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)C(F)(F)CN1Cc1ccccc1	963238330	YEVHBZCKUFXZEF-ZRIOWSNCSA-N	567.589	3.291	0	1	KGAF	
COc1cc(-c2nnnn2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccc1OC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	1857542160	JXJUSNZKWOQMLT-VWLOTQADSA-N	653.546	3.321	0	1	KGAF	
O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3ccc(Cl)cn3)CC2)CC1)c1cc(C2CC2)on1	1857593471	XAIVYRXVIPZWBC-IRJFHVNHSA-N	536.098	3.473	0	1	KGAF	
COc1cc2c(c(OC)c1[C@H]1OC[C@]3(C)[C@H](c4c(OC)cc5c(c4OC)OCO5)OC[C@]13OC(C)=O)OCO2	2356355625	GXOWAMXEVRTKDW-YAOOYPAMSA-N	546.525	3.329	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](O)[C@@H]([C@]2(C)CC[C@H](C(C)(C)O)O2)[C@@]2(C)CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]12C	2356561264	WLWKLTIIRAWGET-XBLSLROTSA-N	664.877	3.471	0	1	KGAF	
CNC(=N)N[C@H](CCCC(=O)[C@@H](CCO)C(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCn1ccnc1	2356568598	NDGHACOPZVWUHL-ISKFKSNPSA-N	541.693	3.352	0	1	KGAF	
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	2356589684	OFCYDDAWWJZLLV-JJEOQYAHSA-N	528.650	3.458	0	1	KGAF	
C[C@H]1CCC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@]32C)=NC1	2356747708	RNAUMZTYLWINNH-BPBPPXLSSA-N	577.803	3.308	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](NC(C)=O)[C@H](C)CC)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O	2356845503	OFOXVNWTUKUNBI-FRHPTUDOSA-N	608.780	3.292	0	1	KGAF	
O=S(=O)(N[C@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)[C@@H]2CCCC[C@@H]12)OCC(Cl)(Cl)Cl	38152189	ORQILLPOCQBVNP-DBIOUOCHSA-N	577.163	3.376	0	3	KGAF	
CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(N4CCN(c5ccccc5)CC4)ncnc32)O1	95569806	JRWZILKMIIKSEF-IZZNHLLZSA-N	527.629	3.116	0	3	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1	4229599	AGWPAPXUVHOTRA-UIOOFZCWSA-N	508.663	3.188	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C(=O)Cc2ccccc2)C(=O)O)cc1	13587693	JNQDZKNQSKURFC-QHCPKHFHSA-N	502.633	3.193	0	1	KGAF	
CCc1cccc(CC)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C	14943120	UXIZNKGRWHSJDJ-GNKBHMEESA-N	555.741	3.095	0	1	KGAF	
CCOC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H](C)CC	27525773	CLNVJQAYQULTSY-HIHICTBBSA-N	529.719	3.302	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)NCCCCCO)[C@@H](C)CC	36295297	ZRYOCERIMLPMPB-PDVSWFIFSA-N	586.815	3.017	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1)Oc1cccc(I)c1	44220515	QNGXWBYGKWHMHF-QUDASBQSSA-N	602.326	3.046	0	1	KGAF	
CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(C(F)(F)F)n3)c2)o1)C(C)C	58581215	REIOURAGBASECY-IBGZPJMESA-N	503.481	3.186	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CP(=O)(OCC)OCC)C1	82200136	QPFWPSXRXNXZDW-SLFFLAALSA-N	533.603	3.164	0	1	KGAF	
C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1	82236635	JAXCSNSOMANRAR-MSYCTHLASA-N	513.038	3.134	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@H](CCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C	85595297	SWRFKKMHJZRRAZ-IODRWAEKSA-N	524.570	3.074	0	1	KGAF	biogenic,in-vitro
O=C(NCCNC[C@H](O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1)Nc1ccc(O)cc1	95602433	QBHWFJABBIHHGB-VWLOTQADSA-N	527.593	3.320	0	1	KGAF	
N[C@H](CNC(=O)N1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1	95602860	QKYPMVYNTMNELG-AWEZNQCLSA-N	623.229	3.305	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95772718	OWZXPDVXLJNLKX-DDFCPOBKSA-N	645.800	3.274	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95775415	LRVFOUUFOYKUDK-RNHFSVANSA-N	531.698	3.340	0	1	KGAF	
CCS(=O)(=O)N1CC2(CN(Cc3cccc(Cl)c3)[C@H](CO)c3c2c2ccc(OC)cc2n3C)C1	95796779	GOQJZKLLZQSRHQ-JOCHJYFZSA-N	504.052	3.293	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12	95856659	XVJRXGRWNAMAGP-UMEGOILYSA-N	508.623	3.120	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccccc3)c1=O)N2	101970148	SQXUGIOGFCHYIW-UHFFFAOYSA-N	541.582	3.464	0	1	KGAF	
CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CN(c3nccs3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103263865	DZXOOYSFVJTDQH-WUTYHBSBSA-N	551.635	3.120	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104334121	ABWNARXHYAMVCP-XTBZXYEFSA-N	625.792	3.115	0	1	KGAF	
COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	104452560	FAWRQTKQMGKRAI-WDYNHAJCSA-N	620.747	3.234	0	1	KGAF	
C[C@H](CCC[C@H](CO)COS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O)C[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	137571440	JKQSSLFLFNUUNX-JUCDZYEBSA-N	532.740	3.182	0	1	KGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC(N5CCCC5)CC4)nc3n2)cc1CO	138600147	OHUOKGKXGLIUGI-FQEVSTJZSA-N	518.662	3.482	0	1	KGAF	
O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCc7cc(=O)c(O)c[nH]7)nc56)(CC3)OC4)nc2N1	149165050	PPPQBGNVVDZAFH-UHFFFAOYSA-N	602.623	3.272	0	1	KGAF	
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	169311757	OBCJDPSTAIYPLP-CBUXHAPBSA-N	524.570	3.027	0	1	KGAF	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	254080620	WOHSNSWFBZIMAT-JEPMOTJASA-N	846.559	3.342	0	1	KGAF	
O=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3nccs3)CC2)C1	261176621	UZVFZTWEBLXYKJ-RHNCMZPLSA-N	522.597	3.443	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	299886071	WNHPNQBTWHPXFJ-IZORYLLQSA-N	517.070	3.322	0	1	KGAF	
O=C(Nc1ccc(I)cc1)C(=O)Nc1ccc(NC(=O)[C@H](c2ccccc2)S(=O)(=O)O)cc1	473090638	WYXKKFORWNIOFC-IBGZPJMESA-N	579.372	3.436	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(=O)n(Cc4ccc(Cl)c(Cl)c4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287552	XXZORRJCUUJJPQ-BIUVMLSKSA-N	698.508	3.154	0	1	KGAF	
Cc1cc([C@]2(C(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)s1	587312734	CDTUHGFOMAQNSH-YQEJNGIQSA-N	598.670	3.126	0	1	KGAF	
CSc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Cl)c1	587314769	MUJQWDRCTKZQGN-VYXARDAWSA-N	617.072	3.187	0	1	KGAF	
CC(=O)N(c1ccc(Cl)cc1)c1nc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cs1	587319282	MPQOGPYNESAIPF-JQEKMVKZSA-N	697.118	3.432	0	1	KGAF	
O=C1c2ccc(O)cc2O[C@]2(C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1	587358789	QJYDITSMIFXLSB-IQKLOVPSSA-N	646.576	3.119	0	1	KGAF	
Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O	587575028	ABMWPUBVHRFCSM-HZLFUYCESA-N	770.836	3.135	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)COc1c(C)cccc1C	961950520	MFEQRBWCNSEHPP-NCZODNFJSA-N	529.637	3.289	0	1	KGAF	
CCOC(=O)c1cn(C[C@]2(c3ccccc3)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c(C(=O)OCC)n1	963686896	MGEJECFTFRXRIS-KGTVSZMUSA-N	640.693	3.212	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)N2CC[C@@H](C1=O)C2=O	1772628250	UJRQMBKZNJLJSV-CIMCOABOSA-N	505.659	3.161	0	1	KGAF	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCNCCNCCNCC1	1857587489	GWENPWVERROOLI-UHFFFAOYSA-N	532.064	3.028	0	1	KGAF	
COc1cc2c(c(OC)c1[C@@H]1OC[C@@]3(C)[C@H](c4c(OC)cc5c(c4OC)OCO5)OC[C@]13OC(C)=O)OCO2	2356355620	GXOWAMXEVRTKDW-FWEHEUNISA-N	546.525	3.329	0	1	KGAF	
CC[C@]1(O)C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@]45CCN4CC=C[C@](CC)([C@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)C3=Nc4ccccc4[C@@]34CCN(C1)[C@H]24	2356383250	FWCHYDZYHYJFEX-ARRFPJDPSA-N	822.956	3.242	0	1	KGAF	
COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(CS(=O)(=O)C(C)(C)C)nc3[C@H](C)[C@H]2[C@H]1O	2356388222	XAPQFJUTIJQRIB-IDRROHLNSA-N	500.727	3.308	0	1	KGAF	
CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O)[C@@H](O[C@H](C)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O[C@@H]3O[C@H](C)[C@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2OC(=O)[C@H](C)CC)O[C@H]2[C@H](C)O[C@@H](O1)[C@@H](O)[C@@H]2O	2356515484	QIBUFPKMNKEPMF-MPHZKRHESA-N	993.191	3.214	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@](O)([C@]3(C)CC[C@H](C(C)(C)O)O3)[C@H]12	2356594440	UKBKOTMGOXIIDA-KJVCRAKNSA-N	696.919	3.222	0	1	KGAF	
CC[C@H](C)[C@H](O)C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@]3(C)[C@H](OC(C)=O)CC(=O)OC(C)(C)[C@@H]3C[C@@H]3O[C@]4([C@H](O)C[C@H](c5ccoc5)[C@]14C)[C@@]32C	2356733080	UIIWYOJCIFBCRA-RWTPMXJQSA-N	632.747	3.271	0	1	KGAF	
CCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(=O)O)[C@H](C)CC)C(C)C)C(C)C	2356788964	CSHYYSZWYUXMNK-PEPLOFAHSA-N	618.816	3.446	0	1	KGAF	
CCOC(=O)C[C@@H]1O[P@](=O)(OC[C@H]2C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21	3637049	YOLJQHZMNWACNZ-NOKQNXIRSA-N	512.839	3.180	0	1	KGAF	
COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4381152	GRPRCRWHOCAWHM-CLJLJLNGSA-N	531.609	3.424	0	1	KGAF	
C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccc2c(c1)OCO2	15970214	WGQJDHGVFDLOAU-LOMBHUIZSA-N	522.561	3.188	0	1	KGAF	biogenic
O=C(NC1CC1)c1ccc(CN([C@@H]2CCC(F)(F)CNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1	29130173	MLWAXXGNCXTWGI-HXUWFJFHSA-N	511.978	3.337	0	1	KGAF	
C[C@@H]1C[C@H](O)C(=O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@H]3[C@@H](C)C(=O)[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@H]2[C@]31C	44350670	NHJGRRIDYNHGNT-RBASVOMWSA-N	510.583	3.086	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)NCc1ccc2c(c1)OCO2	58591176	JTASSQLBLFQSDP-HDYLNDSGSA-N	617.438	3.471	0	1	KGAF	
COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccc(Cl)cc3)CC2)c(OC)c1OC	72114622	UOQCXICMAPYBFQ-UHFFFAOYSA-N	625.126	3.438	0	1	KGAF	
CCCCOC(=O)COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3ccccc3c2)n1	82084436	CACNOOPCVSEZLG-QFIPXVFZSA-N	527.599	3.307	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	82236672	QKPMPZHUGIXXBM-ODHOGUPTSA-N	525.115	3.108	0	1	KGAF	
CC[C@H](CO)CC[C@@H](C[C@@H](CCc1cc(OCCO)c(O)cc1-c1ccnc(N)c1)OC(C)=O)OC(C)=O	85629417	MVLVWYQWMFUTLG-NKKJXINNSA-N	532.634	3.392	0	1	KGAF	biogenic,in-vitro
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1	95701531	DQXOTYCHMPVTOU-SEXOINJZSA-N	569.680	3.307	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)CC1CC1	95775384	DFAHTHVTMMOLJD-FPZRTEDSSA-N	605.802	3.358	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809238	CQTMRYBSHCQYHQ-JWUQWVJQSA-N	675.812	3.408	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95861471	BMHNYADWPKGQNT-BUEREQSYSA-N	568.696	3.243	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@H]1CO2	95892893	CMDXATVLXHEPLP-SSPYTLHUSA-N	512.582	3.443	0	1	KGAF	
CC(=O)Nc1c([125I])c(NC(C)=O)c([125I])c(C(=O)O)c1[125I]	100521477	YVPYQUNUQOZFHG-DQKAYFEISA-N	607.917	3.115	0	1	KGAF	in-man
COc1cc2c(cc1OC)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2	104338926	SMFOXUKSZHVVTM-UIOOFZCWSA-N	598.766	3.263	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626641	XOMNHWIHNSDGFQ-RRPNLBNLSA-N	575.662	3.287	0	1	KGAF	
N=C(N)NCCC[C@@H]1N[C@H](CNC(=O)/C=C/c2cccc(O)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O	118675309	JFQYHESUCPNECS-FKXNHMLBSA-N	568.722	3.176	0	1	KGAF	
CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O	150352391	PUBXIIADYBXHSN-LRWYVSKWSA-O	800.916	3.471	0	1	KGAF	endogenous,in-man
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC2(CC1)C(=O)N(CC(N)=O)CN2c1ccccc1)[C@H](C)CC	150532585	BAFWJVCGZWWIIE-VQXZLMKGSA-N	896.059	3.500	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	164254264	XEMPOLHLKCSTSP-MLKSZZLFSA-N	685.844	3.132	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2	165734700	AULAMJNSIRWBAA-UUWRZZSWSA-N	701.913	3.483	0	1	KGAF	
C=CC(=O)Nc1cccc(N2C(=O)[C@@H](C)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1	169326915	KWCSAJCODOPDPD-LJQANCHMSA-N	570.654	3.244	0	1	KGAF	
C/C1=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1	169367227	RSWCRIZKTCXEMI-HUGNOOSASA-N	662.784	3.445	0	1	KGAF	
C[C@H]1CCCCN1CCCNC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1	205022260	ZSAQPHNDHIVGPZ-SMEDBKPVSA-N	548.673	3.207	0	1	KGAF	
CCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1C[C@H](C)O[C@H](C)C1)CC2(C)C	205467027	VZDLJABMEPSYIB-XWSHUIEDSA-N	507.670	3.369	0	1	KGAF	
N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3Cl)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1	211086138	YBJSUXWBFYIFMF-QAPCUYQASA-N	569.417	3.314	0	1	KGAF	
CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5	221197494	YUVRJTMEMZAPTD-QIUTYDHRSA-N	559.707	3.009	0	1	KGAF	
C[C@@H](O)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1	224025988	JEUFCDHSENONPA-PSUQPPDWSA-N	534.657	3.196	0	1	KGAF	
CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)C=CC(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	299806379	HFPAZJMZLASUCD-SCFBUYSISA-N	752.851	3.483	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4cccc(Cl)c4)[C@@H](O)CNC4CC4)cc13)N(C)S(=O)(=O)CC2	299853982	SHZHGXXCSGCUOU-ZCYQVOJMSA-N	545.105	3.091	0	1	KGAF	
COc1nc(-n2cnc(C)c2)ncc1-c1cn([C@@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1	473083961	PUPGDBNPENFDOY-LJQANCHMSA-N	516.459	3.460	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cncc(Br)c3[nH]2)cc1	586932979	ICEKQIUKKOEOHK-UHFFFAOYSA-N	514.361	3.465	0	1	KGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1	586944336	SGMUSAPCSNGDFV-UHFFFAOYSA-N	564.995	3.468	0	1	KGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCNC(=O)Cc3ccccc3)nc1-2	587229005	XOUUBQHFNJPGPT-UHFFFAOYSA-N	521.560	3.387	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Cl)ccc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281855	GFBVZAXXGHIVHV-ABPSVTMWSA-N	635.847	3.053	0	1	KGAF	
C[C@@]1(c2ccccc2CCC(F)(F)F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290018	HJZSRKLKXNGVFQ-YQEJNGIQSA-N	632.584	3.306	0	1	KGAF	
COc1ccc([C@]2(c3coc4ccc(O)cc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587313691	DATTYYOTMNGXSO-QPBKTWBUSA-N	684.650	3.300	0	1	KGAF	
CCc1c([C@]2(C(N)=O)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c2c(OCC(=O)O)cccc2n1Cc1ccccc1	963548848	HOSDELHLXWDJKW-JCOAXYOVSA-N	557.603	3.057	0	1	KGAF	
C[C@H](Oc1ccc([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cc1Cl)C(=O)O	963688807	WFLAEODSNDRCDS-UWSFRGMNSA-N	538.984	3.395	0	1	KGAF	
O=C(CCCCNc1ccccn1)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1	1772624242	CKPFLCVDCRYWAY-UIOOFZCWSA-N	593.706	3.268	0	1	KGAF	
CN(C)C(=O)c1cc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)ncc1C(F)(F)F	1857541726	MHCPIWKSPJTLCR-IBGZPJMESA-N	520.434	3.001	0	1	KGAF	
CNC(=O)c1ccccc1N=c1[nH]c(Nc2ccc(C(=O)N3CCN(C(=S)SCCN(C)C)CC3)cc2)ncc1C	1857558098	GMHBADQJCABDJH-UHFFFAOYSA-N	592.795	3.391	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1	1857576822	PMNZXPJWRDBQSA-UYBHOETKSA-N	923.173	3.105	0	1	KGAF	
O=c1n(S(=O)(=O)c2ccc(C(F)(F)F)cc2)ccn1S(=O)(=O)c1ccc(C(F)(F)F)cc1	1857618653	NHIBOWGQAVPBRG-UHFFFAOYSA-N	500.398	3.161	0	1	KGAF	
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@@H](c2ccc(F)c(CC(=O)N3CC[C@H]4CC[C@@H](C3)N4C)c2)NC(=O)N1	1857769525	VFPFHOUBXUSYRA-UMTXDNHDSA-N	545.619	3.206	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O)[C@H](CC(=O)O)Cc1cc[nH]c(=N)c1	2356342972	HJOBAQYBXWCCHH-WOLZWKNZSA-N	712.841	3.125	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H]([C@H](C)SC)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@H]1O	2356455874	KIZRHQYLFABJAA-PLBFDZKUSA-N	764.032	3.012	0	1	KGAF	
C[C@@H](CC=CC(C)(C)O)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(CO)CC[C@@]12C	2356636911	ZMDHURZBJVNEPM-RUJPEACASA-N	636.867	3.073	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C	2356742702	ULQXKOIGVXLOOC-QHXYIEHISA-N	500.684	3.183	0	1	KGAF	
O=c1nc(C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2n(Cc3ccccc3)[nH]nc1-2	103743591	SDFTXCUYABSSQQ-UHFFFAOYSA-N	518.521	3.102	0	3	KGAF	
CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](C4CCCC4)O[C@@H]3C)N(Cc3ccco3)C2=O)CC1	203461983	LJPUFYNUJNNQIJ-JMBULEGUSA-N	571.671	3.340	0	3	KGAF	
Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C(N)=O)CC3)cccc2c1=O	3917684	UYZCRXKULSDXTA-UHFFFAOYSA-N	638.681	3.010	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(Br)ccc2F)C1	4044786	OQQVSCREPFUBES-FHZYATBESA-N	517.399	3.483	0	1	KGAF	
COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)s1)C(c1ccccc1)c1ccccc1	27187089	CYNABVDJWVHYLL-XUZZJYLKSA-N	533.654	3.196	0	1	KGAF	
CCc1ncnc(N[C@@H](C)c2ccc(OC(=O)NCCOCCOCCOCCNC(C)=O)cc2)c1Cl	28887838	CNELRWITGVDCQG-SFHVURJKSA-N	538.045	3.140	0	1	KGAF	
Cc1cc(COc2ccc(C(=O)N[C@H]3CN(C(=O)C(C)(C)C)C[C@@]34C(=O)NC(=O)N=C4O)cc2)c2ccccc2n1	28892730	AJLMUTLJMXTHCS-QHCPKHFHSA-N	557.607	3.302	0	1	KGAF	
CCOc1ccc(CC(=O)OC[C@@H]2[C@H](CC)C(=O)N2Cc2ccc(S(=O)(=O)O)cc2)cc1OCC	28968347	ICLJUSVHPNOYNV-LEWJYISDSA-N	505.589	3.254	0	1	KGAF	
C[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[nH]3)c2)n1)c1ccccc1	29039561	ATOFQCNJCIXUFD-ANFLZCCJSA-N	590.644	3.093	0	1	KGAF	
O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1	43201616	FMPAHDTULKAUPN-SYZXBLONSA-N	516.945	3.393	0	1	KGAF	in-vitro
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)c1nc2ccccc2n1C	49889297	XFKPEXYNTQLONY-YIOBJHAYSA-N	569.662	3.051	0	1	KGAF	in-vivo
Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](c3ccccc3)C3CN(S(=O)(=O)C4CCCC4)C3)C[C@@H]2C1	64513424	MPHBRFVEAJJJEM-CERRFVOPSA-N	551.757	3.475	0	1	KGAF	
COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc([C@@H](C)S(=O)(=O)O)c2)c1	66251647	GNUWAISTUMNFFJ-LJQANCHMSA-N	554.625	3.462	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)Cc1ccccc1	72170977	UFSMRYLSSCXFSD-CPCREDONSA-N	676.884	3.198	0	1	KGAF	
COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN4CCCCC4)cc3)cc2)nc(N2CCOCC2)n1	72176553	AKFJKRXXJVIFOI-UHFFFAOYSA-N	560.659	3.244	0	1	KGAF	
COc1cc(-c2nc(N3CCN(C(C)=O)CC3)ncc2C(=O)N[C@H]2CCCC[C@H]2C)cc(OC)c1OC	82143380	VLGOYCXKWNXAJQ-UTKZUKDTSA-N	511.623	3.146	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2ccccc2OCc2ccccc2)C1	82199868	OAEKRAZKZICONW-BFLUCZKCSA-N	507.631	3.402	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C	95570025	BXISBIXFZYFBIP-OBWXTZQISA-N	615.627	3.366	0	1	KGAF	
CC(C)C[C@@H](NC(=O)N1CCNCC1)C(=O)N[C@H](/C=C\S(=O)(=O)c1ccccc1)CCc1ccccc1	95596208	AXSMOEDHJONYII-AKIQKHRDSA-N	526.703	3.121	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@H]1CN(C)S(=O)(=O)c1cccc(F)c1	95703191	QVNQHTMXBCFPJC-DVHCVUMVSA-N	598.697	3.130	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)c4ccncc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95824890	BCYFJSQPZJUKOT-TYPXCFOJSA-N	580.707	3.112	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)C3CC3)cc2CC1=O	95825148	YDROTQNFRPJPRD-FIAZIHOUSA-N	552.628	3.077	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95849036	YDWWAWIBCYMHMJ-SAHWJRBASA-N	544.653	3.134	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1	95853197	UQFLYQXQOZGCNB-UNVFRBQDSA-N	557.667	3.490	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1	95900820	OKSBXXIUCLCGOM-GUAAGHCTSA-N	515.006	3.406	0	1	KGAF	
O=C(C[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1	103145091	KOLLPOWAPGSYSI-ZVQVNGQUSA-N	555.719	3.496	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3cccnc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	103283214	IIDJKVVISXCXFB-YMACDFMISA-N	505.479	3.366	0	1	KGAF	
Cc1c(Cc2cccc(NS(=O)(=O)N3CCN(C)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12	103283503	XRTVFJCRUVMBFK-UHFFFAOYSA-N	549.049	3.310	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	104370978	UJYWMIKBDGKEOK-WIDNXDAUSA-N	560.695	3.188	0	1	KGAF	
COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104449607	OHKQFFUSDOHDOA-PMERELPUSA-N	621.779	3.202	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(C[C@H]4CC(=O)N(c5cccc(OC(F)(F)F)c5)C4)c3)nc2n(CC)c1=O	115151249	NIFOWRVYKLNFMI-OAHLLOKOSA-N	545.522	3.131	0	1	KGAF	
CC(C)Oc1ccc(Nc2nc(=O)n(CCNC(=O)N(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1F	204749642	LQVUMSPACOUIKQ-UHFFFAOYSA-N	518.977	3.048	0	1	KGAF	
COc1cc(C[C@H]2CO[C@@H](c3cc(OC)c(O[C@H](CO)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@@H]2CO)ccc1O	238731414	SXNFVPYRZNNKOI-GOCSYUBQSA-N	586.634	3.144	0	1	KGAF	
N=C(N)c1ccc(CCC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1	253669651	SZSTYZLOARLHRK-MEKGRNQZSA-N	716.884	3.473	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)CC2)[C@H]1O	255200088	BKDRFPSNQMXZKP-KRSBFZQJSA-N	532.674	3.030	0	1	KGAF	
CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]4[C@@]3(C)C[C@H]2O)[C@H]56)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1	255200799	BRAQGYOYQRQKSH-DVDJMWJGSA-N	794.932	3.004	0	1	KGAF	
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O[C@H]5[C@H](CO[C@@H]6OC[C@](O)(CO)[C@H]6O)O[C@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	255228412	LSWJDDFVSMHBIP-KHJNXQORSA-N	855.116	3.166	0	1	KGAF	
CC1(C)C[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C[C@]2(C)[C@@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12	255274022	VTAJIXDZFCRWBR-JZANXTRGSA-N	808.959	3.067	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7nc(Cl)c[nH]c-7n6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586908203	JKDSZHKRUPRZIG-CTQHIIAQSA-N	573.090	3.355	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587092179	NMLLISKHLNLPOS-ZDUSSCGKSA-N	536.536	3.291	0	1	KGAF	
C[C@]1(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288947	MRLZPKHAIDKLMY-SYDOKRSASA-N	696.027	3.356	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)sc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587313481	HTKKLDOLVJXKED-DBKRTDDHSA-N	686.327	3.224	0	1	KGAF	
O=C(CSC[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)c1ccccc1	587314958	NGMVNDGOOGBSBL-ITMWZBJBSA-N	686.735	3.408	0	1	KGAF	
CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCNCC3)nc21	587726804	KXBATYGYSNVYQP-OZAJXLCCSA-N	534.405	3.118	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2C12CC(c1ccccc1F)C2	961948062	GBTMSAANVAKTSZ-XWAYCFRMSA-N	515.585	3.290	0	1	KGAF	
CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772615330	POYMCAFEHLTVMS-UHFFFAOYSA-N	558.977	3.264	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cnccn1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F	1857575527	SLVYXCYYWSSTFN-XWGVYQGASA-N	697.061	3.352	0	1	KGAF	
Cc1c(C(=O)N2CCC(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cnn1-c1nc(O)c2sccc2n1	1857602371	HQZAUAUHIYWPNF-UHFFFAOYSA-N	519.555	3.248	0	1	KGAF	
O=C(O)CCCNC(=O)CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1	1857631582	VZPGRFPEEIUJIQ-NRFANRHFSA-N	501.605	3.415	0	1	KGAF	
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)c4cccc(/C=C/CO)c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	1857656444	CKTDYMNHFKEUCD-IYMZIBCISA-N	863.954	3.265	0	1	KGAF	
CC(C)C[C@@H]1NCCOc2ccccc2C=CCNC(=O)C2(CCCC2)NC(=O)C2(CCCC2)NC1=O	1857743618	FFCXJXXNEYZJSH-QHCPKHFHSA-N	510.679	3.071	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H](O)C[C@@](C)(O)[C@@]13OC(C)(C)[C@@H](C[C@H]2OC(=O)c1ccccc1)[C@@H]3OC(=O)c1ccccc1	2356333114	NQIMWYUGXRUKFK-KVAPSXFSSA-N	610.656	3.002	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(=O)c3ccoc3)[C@@H](OC(=O)c3ccoc3)[C@H]3[C@@H](OC(C)=O)[C@@]1(OC3(C)C)[C@@H](C)C[C@@H](OC(C)=O)[C@H]2OC(C)=O	2356395359	OKTFNZXXCUYYLC-AWFQSKFKSA-N	674.652	3.185	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CC[C@H](O)C(C)C)C[C@H](O)[C@@H]12	2356785636	ALKPRKLBADEUHM-ISHOJVJRSA-N	582.819	3.498	0	1	KGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@H]2C=C3C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356793947	KURJSXCNBRHPEI-BOUHQROMSA-N	526.582	3.473	0	1	KGAF	
C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@@H]2[C@H]1O	2356841287	NGONPJVVRGPKKL-KUTJCOALSA-N	511.736	3.078	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc2ccccc12	61945601	BDQCUWSGKZTQJJ-DFIYOIEZSA-N	508.623	3.120	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(N)=O)ccc1O2	768075	DEFOATCSMIVONE-NOZRDPDXSA-N	520.630	3.381	0	1	KGAF	
C/C(=C\c1csc(C)n1)[C@H](O)C[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O	26818360	JHARKRZIKBPVQC-PHJVYDHRSA-N	525.708	3.432	0	1	KGAF	
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(C=O)c2)c(I)c1)C(=O)O	27624587	AUDCVADYFGNJFH-ZDUSSCGKSA-N	553.090	3.161	0	1	KGAF	
CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C	27711187	UAIBALKKMJGUMP-RPBOFIJWSA-N	629.707	3.082	0	1	KGAF	
CCOC(=O)[C@H](OC(=O)c1ccc(OC)cc1)N1C(=O)C(CC)(CC)[C@H]1S(=O)(=O)c1ccccc1	28460545	IBFHOVQIZYFRCC-GBXCKJPGSA-N	503.573	3.190	0	1	KGAF	
CC(=O)Oc1ccc(OP(=O)(COCCOn2cnc3c(N)ncnc32)Oc2ccc(OC(C)=O)cc2)cc1	28770696	LELJSZNZLHKCDP-UHFFFAOYSA-N	557.456	3.013	0	1	KGAF	
C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(CCCc1ccc(F)cc1)CC(F)(F)F	29039059	UDHGEHYYTGTWBP-IERDGZPVSA-N	523.535	3.384	0	1	KGAF	
CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C1=O	35937199	BZPVIHOWUYCVHT-WPGLZZBSSA-N	516.548	3.483	0	1	KGAF	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	40914798	UDRTUFZNVUDRLU-CTXBDAIGSA-N	516.038	3.303	0	1	KGAF	
Cc1cc(N2CCN(S(C)(=O)=O)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12	49783976	JNGUPQQSJDYXDB-JOCHJYFZSA-N	557.076	3.107	0	1	KGAF	
CC[C@@H]1C[C@@]1(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1	49793503	YKKQTCNMGKPLPC-LUFKJAOCSA-N	705.963	3.232	0	1	KGAF	
C/C=C(\C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C	95615818	JUJXAYASADIXIM-LVOCQXHXSA-N	826.045	3.238	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C	95691622	IFTYRDLVJFCQIR-OBWXTZQISA-N	615.627	3.366	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1	95701103	KTVMNORRSVWUCL-MPCDZSKCSA-N	516.660	3.389	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95826164	LFTYQKNHTUVECK-ZMPRRUGASA-N	604.648	3.042	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)C4CCOCC4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95837970	PONAXCTYUQIVCB-KYTVRQNUSA-N	568.671	3.444	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CC2)O3)cc1	95847499	NQSPYJKPVOPOOO-UDCNLSRBSA-N	531.675	3.058	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O2	95853977	DPHASUMHFAYXMZ-MFEFFIJZSA-N	544.653	3.134	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95860662	YSVOKJWJLAKWCL-FNFPNEPISA-N	651.786	3.434	0	1	KGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2	95892678	PQVOHAVDCPBJEV-ATILKMQGSA-N	558.635	3.472	0	1	KGAF	
COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)/C=N/CCNCCNCC/N=C/2	104259898	XMEUERRTPNIWEK-XYHIKERESA-N	517.630	3.287	0	1	KGAF	
COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104449705	DLPWGOBUELEGEE-WJOKGBTCSA-N	635.806	3.244	0	1	KGAF	
O=C(NCC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCc1ccccc1	104559059	BTDWHLUKVZBAOJ-KCHLEUMXSA-N	551.684	3.199	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	104612177	TWMAMHFDSQJIDB-URORMMCBSA-N	555.672	3.021	0	1	KGAF	
C[C@H](c1cc(C(=O)N2CC[C@@H](O)C2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1	116740649	HZZBKALMRDSISL-IIBYNOLFSA-N	513.541	3.312	0	1	KGAF	
C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O	150556892	JDNIRBXGKYLMTP-CKQKVAQVSA-N	869.980	3.257	0	1	KGAF	
CCCC(=O)[C@@H](C)[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@H]3OC[C@@H](O)[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4OC(=O)c4ccc(OC)cc4)[C@@H]3OC(C)=O)[C@@H](O)[C@@]12C	169358894	RRPSBWSRMLRXIK-WFHLBQLJSA-N	844.992	3.244	0	1	KGAF	
COc1ccc([C@]23Oc4cc5c(c(OC)c4[C@](O)([C@@H](C(=O)N4CCC[C@H]4NC(=O)C(C)C)[C@@H]2c2ccccc2)[C@H]3O)OCO5)cc1	195977702	HAFLZKVDLUXIRO-BJGLQNCMSA-N	630.694	3.403	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc(Cl)ccc4OC)C3)nc(NC[C@@H](C)O)c2cc1OC	299886662	XOSPKFBEOZUMBC-GDBMZVCRSA-N	515.998	3.110	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O	299887192	YKIGIAHSCXHKPL-TUSQITKMSA-N	543.753	3.166	0	1	KGAF	
NS(=O)(=O)c1ccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1	587202861	LXJJSJAQWLLDGM-QFIPXVFZSA-N	508.556	3.311	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(C(F)(F)F)nn(-c4ccccc4)c2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288293	GLIFWEFSGBYKOC-DAYYNEAXSA-N	691.011	3.495	0	1	KGAF	
C[C@@]1(c2c(Cl)ccc(Br)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291093	NHKOVCYSCAYBOG-NLSFTTHXSA-N	667.864	3.366	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCC[C@H]2C2CCCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311235	BPSUJDKOHFIURP-SYFBWYJASA-N	596.673	3.405	0	1	KGAF	
C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317572	VWIGLUODTGJLSU-FDZHFPHXSA-N	702.709	3.107	0	1	KGAF	
COc1cc2c3c(c1)O[C@@]1([C@@H]4[C@@H]5C(=O)[C@@H]6[C@@H]1[C@@]1(Cl)[C@@]4(Cl)C(OC)(OC)[C@@]5(Cl)[C@]61Cl)[C@@H](C2)C3=O	587421729	RELQRGKZUVJPAM-JAGIJZMCSA-N	532.203	3.183	0	1	KGAF	
CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cnc(NCCCCCNC(=O)[C@@H](N)CCC(N)=O)c4ccccc34)cc12	653858654	ONZMDLHROVHQSG-MHZLTWQESA-N	664.877	3.296	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1cccc(Cl)c1)c1cccnc1N	961781522	GCBMADGIMIMKTE-ALKXEMMNSA-N	584.076	3.301	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1cc(O)cc2ccccc12	961946113	ASESFHXKJYZBHI-YTCPBCGMSA-N	523.589	3.326	0	1	KGAF	
COc1cc([C@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)ccc1OCC(=O)N[C@H](C)c1ccco1	961947169	BYHZFZROKGKTPE-XAPYFNPXSA-N	654.720	3.325	0	1	KGAF	
COc1cc(F)c([C@@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1Br	961957151	ZVGRVGUWQOHESA-GNKBHMEESA-N	584.442	3.378	0	1	KGAF	
CCOC(=O)CCC[C@]1(c2ccc(Cl)nc2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961957166	ZFLVUDHHQCDHMH-IUEKTVKYSA-N	607.107	3.404	0	1	KGAF	
COc1cc([C@]2(C[C@@H](C)CC(=O)O)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)ccc1C	962048230	XGTICLZGWMHGDJ-RZBOFFAESA-N	601.700	3.440	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(CC)C1=O	1772650104	VFQRJZPAERCLOU-WMSJLGCSSA-N	536.717	3.097	0	1	KGAF	
CC(C)N(CCCNC(=O)NC1CCCCC1)C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O	1857652433	GSSAHMDKTJEBTQ-CTDWIVFPSA-N	615.179	3.443	0	1	KGAF	
C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@H](C)[C@H]2[C@H]1O	2356317456	SWRRZEDUYIQUEX-GQBMBQOKSA-N	513.708	3.197	0	1	KGAF	
CN[C@H](C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N(C)[C@@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C	2356437197	KMULXIYSBJRYMS-JUDWXZBOSA-N	573.823	3.086	0	1	KGAF	
C[C@@H](C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)COS(=O)(=O)O	2356545782	NTBUNKCCGAKWEX-CFWKVOEHSA-N	544.751	3.347	0	1	KGAF	
CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)C(=O)[C@H](OC(C)=O)[C@@H]1[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]12C	2356549247	WJSWULVNRNZNEC-ADNJVDLCSA-N	538.634	3.315	0	1	KGAF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@]4(C)[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]45C)[C@@]3(C)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	2356610035	STXDSCYYKKEUSA-QBVWQQMVSA-N	797.036	3.352	0	1	KGAF	
CC[C@H](O)C[C@@H]1CCC[C@]2(C[C@H]3OC(=O)C=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O[C@@H]4C[C@H](O)[C@H](N(C)C)[C@H](C)O4)[C@H](O)[C@H](C)CCCC=C[C@H](C[C@H](C)CO)[C@@H](O)C[C@@H](O2)[C@H]3C)O1	2356693291	FDTRCZDJIYMYRH-SSWCVCIQSA-N	886.174	3.349	0	1	KGAF	
CN[C@@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3C=CN=C3[C@@H]2c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356817030	DGXIGJUNMXIXAY-DMUKYVSZSA-N	739.734	3.033	0	1	KGAF	
CCCCCCN1CCN([C@H]2CN(Cc3cn(Cc4cccc(C(F)(F)F)c4)nn3)S(=O)(=O)C2)CC1	95599774	RJBPPZIXJKVFKC-QHCPKHFHSA-N	528.645	3.057	0	3	KGAF	
O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1Cc1ccc(O)cc1	787097	QCRFKTRCGSBAKK-XNMGPUDCSA-N	569.102	3.449	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC	4056026	ZCPDWUHRHRFREW-AGHHOFFYSA-N	501.967	3.195	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CN3CCN(c4ccccc4)CC3)on2)cc1	12482978	YCCQKGFAVXTMMP-DQEYMECFSA-N	517.674	3.480	0	1	KGAF	biogenic
CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C(C)=O)CC1)CCCC3)C(=O)N2	13588491	IYRNJHJVYCVQQA-MOHJPFBDSA-N	524.687	3.277	0	1	KGAF	
CC(=O)OC[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5ccc[n+](C)c5)oc4=O)O[C@]3(C)[C@@H](OC(C)=O)C[C@@H]12	26580218	DMGHSMMQEUIYAK-BUFRNLBSSA-N	598.669	3.185	0	1	KGAF	
CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1	27332496	FRACLEVIDYQZNB-RPWUZVMVSA-N	511.619	3.159	0	1	KGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccco2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1	29039620	DZDPXRZSBXSGCD-WUFINQPMSA-N	570.712	3.142	0	1	KGAF	
Cc1cc(-c2ccc(S(=O)(=O)Nn3ccc(C)c(CC(=O)NCc4ccc(N)nc4)c3=O)cc2)c(C)s1	29040410	IMIMONQBQNRUDE-UHFFFAOYSA-N	537.667	3.271	0	1	KGAF	
Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Cl)cc3)C(=O)OC3CCCCC3)c(=O)n21	29227627	WZGMMZMZDWBXJX-ZEQRLZLVSA-N	613.140	3.387	0	1	KGAF	
COC[C@@](C)(CC(C)C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C1(C)CCCCC1	42834761	YNONRCCYOHBQEB-MBHXRJTDSA-N	631.859	3.288	0	1	KGAF	
COc1cc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(S(=O)(=O)c3ccccc3)c2cc1OS(C)(=O)=O	42852818	LKAMHSDVLVZRCL-UHFFFAOYSA-N	575.617	3.482	0	1	KGAF	
CN(C)CCn1ncc2c(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21	45253944	NIHHQWZEUOCDGK-SZPZYZBQSA-N	513.606	3.462	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O	49722934	PZCSYTKHAKPNOQ-PLAIFVNNSA-N	631.795	3.227	0	1	KGAF	
CC(C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	49817711	RJSFJCIHYIPIKO-BPCXQASRSA-N	613.800	3.312	0	1	KGAF	
CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(O)cc3)CC4)c(Cl)cn2)CC1	66079108	KFZFPSARGDYHAQ-UHFFFAOYSA-N	558.042	3.495	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cnccn4)C3)nc(NCCCc3ccccc3)c2cc1OC	82119144	MLCNJVLIAOTNIK-HXUWFJFHSA-N	513.602	3.490	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	82214384	DGRYZLSKOPDNRY-BLVVRLRUSA-N	535.641	3.030	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7C[C@](C)(CO)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@@H]5CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	95540659	IQYCTFZPKCGQBS-CMHDGEJMSA-N	736.940	3.131	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)CCCN(C)C)cc2CC1=O	95772594	VIKNVZKFDDFNEG-BUEREQSYSA-N	609.189	3.090	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(C)(=O)=O	95855603	CMHMYLCTORARHT-DMPWYTOCSA-N	572.606	3.461	0	1	KGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)C1CCOCC1	95901824	AJGJMULVCJFZBU-HXCADUBKSA-N	506.599	3.021	0	1	KGAF	
C[C@H](O)[C@H](NC(=O)c1cccnc1N1CCC(CCCC2CCN(C(=O)CCC(=O)c3ccccc3)CC2)CC1)C(N)=O	96910710	STFOJTWAFUFUCA-JHOBJCJYSA-N	591.753	3.335	0	1	KGAF	
O=C(Cc1ccccc1O)NCCCNCCCCCCCCNCCCNC(=O)Cc1ccccc1O	96935044	RTGWJIPPNNUSIO-UHFFFAOYSA-N	526.722	3.415	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@]1(C)O	96941660	FKLCYEYMGUEMLN-YHYNACOESA-N	777.050	3.209	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@@H](CC(=O)c3ccccc3)CC[C@](C)(O)[C@]23OC(C)(C)[C@H]1[C@H]3OC(C)=O	103185648	XOLIFJLAGUVYMZ-JWNYUGKOSA-N	530.614	3.399	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)[C@H](O)c3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104607647	UTYDUDSENYHSIS-IZRCIOQUSA-N	575.662	3.346	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)CCc3ccc(F)cc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105113084	NIJPZQAVIDTOPA-QFIPXVFZSA-N	552.651	3.394	0	1	KGAF	
CC(C)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1	145452869	ZLXCJDDJVVKBSF-UHFFFAOYSA-N	500.086	3.269	0	1	KGAF	
CC(=N)N1CCC(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCC5CCN(C(C)=N)CC5)CC4)CCC3)CC2)CC1	150599110	WUTOCCFRZYYIIU-UEOVJWFCSA-N	730.956	3.424	0	1	KGAF	
C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CCCC(C)C)[C@H](C)CC)[C@H](C)OC(=O)[C@H](C(C)C)NC1=O	150609924	WEUCWPBBYMKQKD-WAQJKOSVSA-N	868.130	3.334	0	1	KGAF	
COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)c1	165779885	HVWOYRUHIIKYIQ-ACHIHNKUSA-N	687.838	3.382	0	1	KGAF	
CCCC(=O)[C@@H](C)[C@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4OC(=O)c4ccc(OC)cc4)[C@@H]3OC(C)=O)[C@@H](O)[C@]21C	169358892	RRPSBWSRMLRXIK-ZGXNCGCTSA-N	844.992	3.244	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@@H]3c3ccccc3)c3ccccc3n2)CC1	169701296	FAJICISULDPTIS-XTEPFMGCSA-N	645.713	3.241	0	1	KGAF	
COCCN(CCOC)Cc1ccc2cc(C(=O)[C@H]3C=NN(c4ccc5nc(C)[nH]c5c4)[C@@H]3N)[nH]c2c1	205250747	NKOQGUAOVGXWMB-ZBLYBZFDSA-N	503.607	3.037	0	1	KGAF	
CO[C@@H]1[C@H](OC(=O)c2[nH]cnc2C)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C	253633062	DEYGWLUFPIVBEH-UQCYUJMQSA-N	593.589	3.206	0	1	KGAF	
CC(C)=CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)/C=C(/C)C(=O)O[C@H]3C[C@H]4[C@@H](OC(=O)C=C(C)C)C[C@@H](C3)N4C)C[C@@H]1N2C	255286798	ZDZMTNGYZHLLRC-XQOQXASPSA-N	572.699	3.245	0	1	KGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cc(OC)cc(OC)c2)cc(N2CCCS2(=O)=O)c1	299853535	MIJASULWCLDVRD-KYJUHHDHSA-N	596.750	3.167	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc5cccc(OC)c5o4)C3)nc(NC[C@@H](C)O)c2cc1OC	299875714	DJOVGDXNWMNQOE-NVXWUHKLSA-N	521.574	3.203	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC	299876249	FHWUELUBIOOWIW-BQDHKRLOSA-N	557.688	3.029	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(C)O[C@@H](n2cc(-c3cccs3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	473153926	DEIHHEDRUIIPQW-DRASZBFYSA-N	617.621	3.496	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccnc(N)c7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586911884	MUKNCUJXKSSKFL-RKODKPDDSA-N	584.758	3.445	0	1	KGAF	
O=C(O)c1cc([C@@]2(c3ccc(Cl)cc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c[nH]1	587285096	KJPQMSZQLMVGCH-UMHLLZFGSA-N	700.480	3.173	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cn1nc(C)c(I)c1C	587291761	BJPLQYZBDPKCTN-QBZAKTHRSA-N	786.572	3.112	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H]([C@@H](c2ccccc2)c2ccc(F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292955	FDBYUJYBOGUFBP-PPVOAJBJSA-N	630.621	3.236	0	1	KGAF	
Cc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1Cc1ccc(F)cc1	587295572	ZNFVQCGRZCMQDJ-ZRNVJYDMSA-N	647.652	3.243	0	1	KGAF	
COc1cccc(-c2cccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587308659	SMVWDEGDNVALQB-XJSBJYOESA-N	628.630	3.313	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2csc(Br)c2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587315101	PAQJYDOYPJNAOF-FNTYRJBMSA-N	686.327	3.224	0	1	KGAF	
O=C(O)c1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1	587318299	PYKJZIIBVCRGPJ-UIMVMFDBSA-N	648.642	3.064	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccccc4O)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587320227	PKGGFIUSECXXOY-QVOCDDILSA-N	614.603	3.010	0	1	KGAF	
COc1ccc([C@]2(c3cn(-c4nc(C)cc(C(F)(F)F)n4)nn3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1	961784543	KLGUBWAMKBBEJS-AZRGUZCDSA-N	714.705	3.377	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CCC[C@@H](C(F)(F)F)C2	961792826	ZWODXRQZSCUOSC-WVIBYCHQSA-N	517.548	3.326	0	1	KGAF	
CCOC(=O)[C@@]1(c2cc(OC)c(OC)c(OC)c2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963133540	BNTPQRGTHONROR-IZHWHUGBSA-N	522.576	3.222	0	1	KGAF	
CN1CCN(c2cccc(Br)c2[C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)CC1	963666142	JZWJTVAJAWYYEA-VBOOUTDYSA-N	593.522	3.322	0	1	KGAF	
COc1ccc(-n2cc([C@@]3(c4ccccn4)c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)nn2)cc1	963683383	AULBLKMGGFANNA-DRVYDUGISA-N	590.640	3.076	0	1	KGAF	
CCC(CC)[C@@]1(c2c[nH]c(C(=O)NCCCN(C)C)c2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963704872	PBTXJIHCXMMKCT-RRURFNPQSA-N	603.764	3.408	0	1	KGAF	
COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@H]1CCCC(=O)[C@@H]13	1772612316	HMSNLNAQKOGORB-WFKWPFRSSA-N	530.577	3.114	0	1	KGAF	
CCC(=O)[C@@]12O[C@@]3([C@@H]4C(=O)OCC[C@@H]41)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@@H](c1ccccc1)N3C2=O	1772623222	ZJKRSKDXJUJFDW-VMOYKJEISA-N	530.577	3.114	0	1	KGAF	
CN1CCN(C[C@@H](O)COc2ccc(C34CC5CC(C3)CC(c3ccc(OC[C@H](O)CN6CCN(C)CC6)cc3)(C5)C4)cc2)CC1	1857579646	DLFZOYCAEPDGJS-JAPANRAZSA-N	632.890	3.450	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O)[C@@H](CC(=O)O)Cc1cc[nH]c(=N)c1	2356293884	LUDNGCUFGCJAIQ-FLECOFIMSA-N	655.745	3.147	0	1	KGAF	
COCc1cc(C[C@@H]2CC[C@@H](O)[C@H](CN(C(=O)NCc3ccccc3)C(=O)NCc3ccccc3)O2)no1	2356301693	XHCSKLMJHSEKFC-DMDYGQEQSA-N	522.602	3.394	0	1	KGAF	
COCC=Cc1cc(OC)c2c(c1)[C@H](CO[C@H]1O[C@H](COC(=O)C=Cc3ccc(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](c1ccc(O)c(OC)c1)O2	2356333402	QZWNUNCNLGNDHG-BBHHQQOHSA-N	710.729	3.081	0	1	KGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356562165	PNKTURYHNRSHPZ-DWMUKFKASA-N	572.651	3.448	0	1	KGAF	
COC(=O)C[C@H]1[C@@]2(C)[C@@]34C[C@@]1(C)[C@@H](O)[C@@]3(O)[C@H]1OC(=O)[C@]3(C(=O)C(C)C)c5occc5[C@H](OC(=O)C(C)C)[C@]5(C)CC[C@@]26O[C@@](C)(O4)O[C@]16[C@H]35	2356606367	MVYRDFZAQWSHBM-VBCZOOIISA-N	698.762	3.020	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C)Oc2ccc(O)c(c2)C=CNC1=O	2356642542	LWRYKADLUSDOLT-DFCZSKQWSA-N	647.817	3.076	0	1	KGAF	
C[C@H](C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1[C@H](N)[C@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C	2356684749	XEANNUUZOVZDTG-IGHSMLGLSA-N	724.033	3.119	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356734772	SXSYPGPJIROFOD-YVPVEZMHSA-N	631.818	3.370	0	1	KGAF	
CNC(=N)N1CC[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@H]5C=CC=C[C@H]5[C@@H]4O2)C(C(=O)O)=C3C1	2356845949	OJALZYYJTZLZFF-KMAWCUDRSA-N	608.824	3.299	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(Br)ccc2S1(=O)=O	72136016	DAXQIAKNPNQJOC-SIFCLUCFSA-N	529.428	3.129	0	3	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O	72136157	ALGTYRAGJZQKOC-WENCSYSZSA-N	552.697	3.163	0	3	KGAF	
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	26261929	HEVRJSCSSRQFER-FKWFRFQNSA-N	661.866	3.212	0	1	KGAF	
CCCCNC(=O)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)[C@@H](C)CC	26390301	BLKHGZANZRGYRY-AGDQYKJGSA-N	541.689	3.243	0	1	KGAF	in-vivo
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4csc(-c5cccnc5)n4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	27309367	GGJUVEWOHIKZRU-UHFFFAOYSA-N	641.758	3.454	0	1	KGAF	
IC(I)=C(I)Cn1nnc(C2CC2)n1	27644913	ZBAOUNXLGXGGLO-UHFFFAOYSA-N	527.873	3.025	0	1	KGAF	
C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc([C@H]4CCCO4)n3)c(F)c2)CC1	27728417	MXZBLJQANKORGT-NTKDMRAZSA-N	555.607	3.442	0	1	KGAF	
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N4CCN=C4c4ccccc4)cnc3OC(C)(C)[C@H]2O)cc1	29056393	MOIBWQIENYHJTG-RPWUZVMVSA-N	534.638	3.098	0	1	KGAF	
CCOC(=O)N1CC[C@@H](NC(=O)c2nc3c(s2)CN(C)CC3)[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1	29128442	ZNORATXAANZCLG-XLIONFOSSA-N	545.065	3.025	0	1	KGAF	
COCCOC(=O)N(C)[C@@H]1CCC[C@H]([C@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1	34801720	RMIHUCKIXBQQLS-IMSXRSKXSA-N	534.631	3.367	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(C(=O)N4CCCC4)CC3)n2)CC1	49694477	ILXYSMYZCUEKPI-NDEPHWFRSA-N	691.830	3.417	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@](O)([C@H](O)[C@@H]3CC=CCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	59635706	NPIUVOKOWZMWTP-CUYZVZQPSA-N	524.566	3.281	0	1	KGAF	
CNC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1O	66102823	AMMOFSKKTLXRAP-PXIJUOARSA-N	540.410	3.462	0	1	KGAF	
O=C(C[C@H](c1ccc(F)cc1)c1cccc(F)c1)N1CCN(Cc2nc(C(=O)N3CCOCC3)co2)CC1	66259298	GWNPUIOCUFFBHZ-XMMPIXPASA-N	524.568	3.292	0	1	KGAF	
CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1C)CC3	82200998	XLVFROYOSKYPIY-IBGZPJMESA-N	505.619	3.040	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C/C=C/c1ccccc1)C(=O)N[C@H](C(=O)NC[C@H]1O[C@@H](O)[C@H](O)[C@H]1O)C1CCCCC1	84726515	IEEZCRPFZGFDJL-IEZSZXHZSA-N	709.881	3.213	0	1	KGAF	
C[S@@](=O)Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCC2)c2ccccc12	95593319	UBFBCNIBTXDRJO-LHEWISCISA-N	539.654	3.283	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1	95611428	GUCOWVWHXOEENZ-YTCPBCGMSA-N	768.760	3.295	0	1	KGAF	
COc1ccccc1NC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95726116	HYQDYNVKVXEYDN-GCKMJXCFSA-N	556.479	3.390	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1	95733153	AOAVRGNJVMAOBU-JXQFQVJHSA-N	516.664	3.101	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95824950	GUUSTFSMUQQLLJ-LZJOCLMNSA-N	591.674	3.499	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95833794	RORUMXQAKLPRFW-SEXOINJZSA-N	635.736	3.176	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95846766	UAZFHOSGBOGUPT-GGUMNFRJSA-N	524.618	3.428	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)S(C)(=O)=O	95849439	CMHMYLCTORARHT-PONJGIIJSA-N	572.606	3.461	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1	95850102	SQFHAFIJNNOCTF-QSAFDGGLSA-N	615.709	3.485	0	1	KGAF	
COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95892817	QTFAPORQFWHYLC-BPAFIMBUSA-N	508.980	3.085	0	1	KGAF	
NCCCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	104349937	TXTSKKVWVHPGGQ-LOYHVIPDSA-N	571.722	3.182	0	1	KGAF	
COc1ccc(CCCC(=O)N2CCN(c3nc(NCCCN4CCOCC4)c4cc(OC)c(OC)cc4n3)CC2)cc1	105114908	BHECSHJMTFMDJU-UHFFFAOYSA-N	592.741	3.461	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccncc3)c3ccccc3)C(C)=C1C2(C)C	169315091	STHGGRBTCQJPBZ-JKZNWJFHSA-N	854.906	3.131	0	1	KGAF	
CCOC(=O)Cn1cc(-c2cnc(NC(=O)[C@@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1	169326291	JMCSBIXETQDXJH-NRFANRHFSA-N	573.697	3.440	0	1	KGAF	
O=C(Nc1ncc([C@H](O)CO)s1)[C@@H](Oc1ccc(F)cc1F)c1ccc(S(=O)(=O)C2CC2)cc1	220906155	YLJJXSIYNWGIFO-XLIONFOSSA-N	510.540	3.142	0	1	KGAF	
CC(C)CC(=O)O[C@H]1/C=C\C=C\C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@@H]2CC[C@H]1[C@H]2C	255286617	ZAVYYYQORHVVFN-ZWUFXHDOSA-N	794.935	3.038	0	1	KGAF	
COC(=O)c1cc(Cl)c2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1	586936077	NRWKAEOGGGUDTA-SFHVURJKSA-N	530.006	3.117	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2F)(C2CCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293193	GGZLRVLDUDVLCX-BSDUCENWSA-N	608.615	3.121	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1c(Br)cnn1[C@@H]1CCCCO1	961949121	JDCUFLBLPAHARX-ASDGIDEWSA-N	610.509	3.126	0	1	KGAF	
CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3([C@@H]4N[C@H](C(=O)O)Cc5ccc(O)c(C)c54)[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	963529357	XDXFWXNFNUOHSR-FTDMJUKZSA-N	725.876	3.445	0	1	KGAF	
N=C(N)NCCC[C@@H]1N[C@H](CNC(=O)[C@@H]2Cc3ccccc3S2)CCN(CC(c2ccccc2)c2ccccc2)C1=O	1772626763	XVPMGIRBGMTATF-DNCXPJJSSA-N	584.790	3.474	0	1	KGAF	
C/C(=C/C=C\C=C\[C@H](C)C(=O)O)NC(=O)C[C@@H](O)/C(C)=C\C=C\C=C(C)\C=C\C=C/C=C/CNC(=O)[C@@H](CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857609854	QJHRJCZWJZGLQY-BLTNZHLDSA-N	742.907	3.055	0	1	KGAF	
CS(=O)(=O)N1CCC[C@H](NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1	1857619091	WGMNFJAFXXXRLZ-SVBPBHIXSA-N	622.792	3.263	0	1	KGAF	
CC[C@@H]1C=C(C)[C@@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	1857743905	NOQNPBXNHMZMTC-SKIAOYQNSA-N	808.019	3.444	0	1	KGAF	
COc1cc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2S(=O)(=O)C(C)C)[nH]1	1857745217	CPXWPSCVLSQQEW-UHFFFAOYSA-N	640.170	3.475	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O	2356294015	RSOLNRXNQGGUIZ-SAAGUUQJSA-N	654.805	3.424	0	1	KGAF	
CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@H](O)[C@@H]4O)c(Cl)c3oc2=O)ccc1O	2356317752	PVBGAGFRLSUWAK-JVOXNHGTSA-N	575.998	3.215	0	1	KGAF	
O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	17544746	MSTKJFAKNBMMHW-MNNSJKJDSA-N	562.619	3.369	0	3	KGAF	
Cc1c(C(=O)NCc2ccccc2C(F)(F)F)sc(=O)n1Cc1ccc(S(=O)(=O)N(C)C)cc1	61902816	JAQIAAGRSNRXMG-UHFFFAOYSA-N	513.563	3.466	0	3	KGAF	
CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cnccn3)C2)cc1	791566	NLNJWWQXABBOBU-OHSXHVKISA-N	516.642	3.294	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1OC	4049105	TYRBGGBEWSDUFL-GMAHTHKFSA-N	518.408	3.007	0	1	KGAF	
CCCC1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1	28340118	PUTJZJHDHDITBW-UHFFFAOYSA-N	507.697	3.132	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@](C)(O)[C@]13OC(C)(C)[C@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O	28714502	HROADJGQUKVYRU-IZLQSXDYSA-N	710.729	3.114	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1	28763067	YLZJDTWDUXGNGQ-NCDSELOTSA-N	667.848	3.332	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(Br)cc4)n3)nc2n(CCC)c1=O	29061339	DWNAYFOOQMIPLG-UHFFFAOYSA-N	528.411	3.279	0	1	KGAF	
CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)[C@@H](c1ccc(F)c(F)c1)N1CCN(S(C)(=O)=O)CC1=O	42963805	RATQHHUOBPYUKD-MUUNZHRXSA-N	622.710	3.009	0	1	KGAF	
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccnc3)CCN2)c1	49793939	JHSBDGNXDGWDBT-YPKYBTACSA-N	657.784	3.295	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1	82196646	FIBVSZJIOUIRKS-AHKZPQOWSA-N	517.601	3.443	0	1	KGAF	
C[C@@H]1O[C@@H](C[C@@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	95610172	VXKCOWQWIMVHEX-IKFYFHQNSA-N	841.911	3.454	0	1	KGAF	
CC[C@H](O)C[C@@H]1CN(C=O)CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C=O)[C@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1	95615908	LUXNPYPNBVDORT-LMQWBHQESA-N	840.971	3.290	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95662513	VEHOFTGYFVZQOQ-OUDXUNEISA-N	503.603	3.081	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95735383	ZKVMCHGVVVSISB-BVFVYWQFSA-N	539.654	3.298	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@H](C)O2	95847784	HWNPXKMEKYPYHZ-GRSOWLQASA-N	636.816	3.066	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)O2	95856055	NWAFLBVTFDLZLX-QBKLZVOZSA-N	580.748	3.449	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95861181	GWWYTGVCATXFJT-GGUMNFRJSA-N	567.108	3.411	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccccn4)O[C@H](CO)[C@H]2O3)cc1	95901905	FWDZHOQSJMEDFJ-UFUIAINPSA-N	518.570	3.435	0	1	KGAF	
COc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2ccc(OC)c(OC)c2)cc1OC	96935039	OZERGKJKBWAFBP-UHFFFAOYSA-N	586.774	3.258	0	1	KGAF	
C[C@]1(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)CCCN1S(=O)(=O)c1ccc(Br)s1	101543836	COFQAKCKCHDGNW-ZHPBIYQNSA-N	503.484	3.110	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](CCCCN)C(=O)N2	104338576	JUCJUMUZJMIKAN-ZQAZVOLISA-N	643.785	3.245	0	1	KGAF	
CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cnccn3)C2)cc1	104584762	VRSLGPMRZXMJBA-ARMFNRFLSA-N	502.615	3.424	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc(OC)c5ccccc5n4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105114315	FSOVNLQEVMDLLB-JOCHJYFZSA-N	585.665	3.247	0	1	KGAF	
Cc1ccc(N2CCN(C(=O)[C@H](NS(=O)(=O)c3ccc4c(c3)CCC(=O)N4)c3ccccc3)CC2)cc1	142900001	NWNTVXCJXSIQMG-HHHXNRCGSA-N	518.639	3.248	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C(=O)N(C)Cc1ccccc1)[C@@H](C)O	169332681	UKLJHVZDGRSRNQ-ITLGZLPESA-N	643.785	3.033	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@H]2[C@H](OC(=O)CC(C)C)[C@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C	169357292	CYNYXSSCXJIWDI-MKVCABOBSA-N	809.947	3.236	0	1	KGAF	
CC1=C2[C@@H]3OC(=O)[C@H]4CCC[C@H]([C@H]5[C@@H]6[C@H]7CCC[C@@H]8C(=O)O[C@@H](C9=C(C)C(=O)O[C@]96[C@@]25OC1=O)[C@]87C)[C@@]43C	169651949	ZIHVZSAVPWZXPC-MBFKHQQKSA-N	520.578	3.180	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3[C@H]4CC[C@H]3COC4)nc3c2C(=O)N(CC)CC(C)(C)O3)cc1F	205337337	PCPNEJCAURTXRY-IRXDYDNUSA-N	512.586	3.425	0	1	KGAF	
COc1cc(N2CC[C@@H](O)C2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2	221695527	RXFUUXGOQXUQHS-GOSISDBHSA-N	539.662	3.198	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](C5=C[C@@H](O)OC5=O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C	238787223	SRKFIGKYKHKVIX-MFAPVDTDSA-N	584.662	3.365	0	1	KGAF	
CC(C)C[C@H](O[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@H](O)N[C@H](Cc1ccccc1)C(=O)O	299805840	OGATVNIGZXFFCD-FSSWDIPSSA-N	508.508	3.091	0	1	KGAF	
C[C@H](CCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	299849496	AMLDXIVVIASJFY-YDHGAKLXSA-N	505.696	3.440	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(S(=O)(=O)NC[C@@H]5CCCO5)cc4)nc3c2)cc1	586946779	PMJHCCFCTDVEHN-FQEVSTJZSA-N	542.639	3.497	0	1	KGAF	
Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)ccc1Cl	586963569	MYYGGWSBKFNAAA-UHFFFAOYSA-N	547.062	3.369	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)c(C(=O)OC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587206621	XDEVGQLVTHORKD-MUSRSEPVSA-N	619.675	3.380	0	1	KGAF	
CCOc1cc(Br)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCC	587281858	GHLRRHDNZDOTOD-JQEKMVKZSA-N	689.508	3.197	0	1	KGAF	
CCOC(=O)c1c(O)nc2cccc3c2c1-c1ccccc1[C@]31Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587304817	VERLSKHOGMDARC-XBCOIFBRSA-N	735.698	3.251	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3cccs3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC	587849365	TYVHSNRTCAZZPF-WIUDPPPLSA-N	523.384	3.292	0	1	KGAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1	587866470	KJHPGRGNRKDNQP-INIZCTEOSA-N	511.526	3.442	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2[C@@H]3CO[C@@H]4OC[C@H]2C[C@@H]43)cc1	1772612053	JVINLJIUYCLBEU-ANNCTCMZSA-N	588.723	3.048	0	1	KGAF	
O[C@@](Cn1cncn1)(Cn1nnnc1CCN1CCN(c2ccc(Cc3ccccc3)cc2)CC1)c1ccc(F)cc1F	1857550283	RKYAIOIMRBZSMZ-HKBQPEDESA-N	585.663	3.086	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N6CC[C@@H](N)C6)n5)CC4)cc3n2)cc1Cl	1857603012	RBOTVDKIUGVRNY-GOSISDBHSA-N	535.052	3.326	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc6ccccc6)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O	1857610119	VPQQRVUAFVNZMD-MWWCWXAXSA-N	906.106	3.065	0	1	KGAF	
C=CC(=O)N1CCN([C@@H](CC)c2ccc([C@H](C)N=c3nc(N4C(=O)OCC4(C)C)cc(N)[nH]3)cc2)CC1	1857616678	IRYXPSUOUWFUGU-RXVVDRJESA-N	507.639	3.170	0	1	KGAF	
COc1cccc2c1nc([C@H](CCCNC(=N)CF)NC(=O)c1cccc3c1C(=O)N(C1CC1)C3)n2C	1857647129	PTFZBAKTSTZRBZ-IBGZPJMESA-N	506.582	3.488	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3ccc(OC)cc3)nn2)[C@]1(C)O	1911585070	ZCLTYCMXLJVMBX-KUGSJEKUSA-N	832.005	3.424	0	1	KGAF	
CCCCC[C@H](C[C@H](OC(=O)[C@@H](CNC)NC)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)OC(C)=O	2356367190	XWEUPBWNZMMKNL-HYZYYIOASA-N	547.737	3.251	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	2356458598	OPLOVLRXJSYWJZ-LZVKGNEYSA-N	550.096	3.369	0	1	KGAF	
C[C@H]1O[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[C@H](O)[C@H]1O	2356565066	NQOMDNMTNVQXRR-KPFIWNBLSA-N	504.664	3.485	0	1	KGAF	
COc1cc([C@@H]2OC[C@H]3[C@@H](c4cc(OC)c(O[C@H]5O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)c(OC)c4)OC[C@H]32)cc(OC)c1OC(C)=O	2356687046	BKLUEPLPMYEHOD-VTIBYMDGSA-N	790.768	3.183	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@@H]2N[C@H](C)CC[C@]23[C@@H](C(=O)O)C=C[C@@H]3C2=CCNC(N)=C2)c1O	2356815563	CTBVGTKFIQWIAE-FYTLFNKMSA-N	764.917	3.349	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(N)=O)ccc1O2	768076	DEFOATCSMIVONE-UKILVPOCSA-N	520.630	3.381	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)c3cc(OC)ccc3OC)C2)c1	785488	FBUJZAMXFYRYOI-OZXSUGGESA-N	519.598	3.411	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1N)C(=O)c1ccccc1	4202123	RXUJHLUPWHVOPH-XTEPFMGCSA-N	528.653	3.276	0	1	KGAF	
CCOC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(N(C)C[C@H]2C[C@@H]2C)nc(N(C)S(=O)(=O)C(C)C)c1	14961883	XMJFCPSVBYPKJQ-PQVVKJAFSA-N	545.750	3.053	0	1	KGAF	
O=C(N[C@@H]1C[C@H](C(=O)C(F)(F)F)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	26403252	KLTAXINXABHYMC-KPFBPEDLSA-N	617.485	3.304	0	1	KGAF	
Cc1ccn(-c2ncnc3c2ncn3C[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1	26576305	JOQUUXNNESFENM-VWLOTQADSA-N	508.630	3.089	0	1	KGAF	
CCCCCCC(=O)O[C@H]1[C@H](OC(=O)CCCCCC)[C@@H](CO)O[C@H]1n1cnc2c(OC)ncnc21	27706281	RMTMPCLWJJIKBX-SQTZCGGWSA-N	506.600	3.489	0	1	KGAF	
CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C	28459488	GIAFMJHKTOLTOT-AULLXKTDSA-N	753.938	3.155	0	1	KGAF	
NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)c3ccco3)CCCCC2)CC1	28463976	LATBGKQTCDABGP-HSZRJFAPSA-N	578.541	3.240	0	1	KGAF	
CC(=O)c1ccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1	29123192	HYAZBVRVHNKODG-UHFFFAOYSA-N	509.610	3.417	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccccc1	29346654	OANHVIZZFXAILJ-AXRGIPJOSA-N	600.716	3.238	0	1	KGAF	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)c1ccc[n+](C)c1	29478583	MWTPRKCQHSLANS-HFMPRLQTSA-O	620.491	3.300	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@H](O)c1ccccc1	34803199	PMPMASVQVLNSMI-SMIHKQSGSA-N	511.619	3.031	0	1	KGAF	
COc1ccc2nccc([C@@H](O)CN3CC[C@H](NCc4nc5c(cc4F)SCC(=O)N5)[C@H](F)C3)c2c1	38391026	VAJYNKKDUHJUSD-CBQOVEMMSA-N	515.586	3.057	0	1	KGAF	
COc1cc2oc(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(=O)NCc3ccccc3)c(C)c(=O)c2cc1OC	71331333	GLQBGDOLEJUQPS-QFIPXVFZSA-N	528.561	3.345	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1	82237061	NVGJONLVHMQLJH-LOSJGSFVSA-N	527.065	3.353	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95701286	CZHSEBKISOBDGL-CEYNDMKZSA-N	552.690	3.482	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1	95711408	PYTNMJPAALFGKU-NFSXPKHVSA-N	501.587	3.034	0	1	KGAF	
COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1F)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95865339	HPBRNOHRTQVBSB-HSZRJFAPSA-N	524.593	3.414	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1	96270853	CYDNTKYPQAZFFS-JWQCQUIFSA-N	524.705	3.478	0	1	KGAF	
CN(C)c1ccc(NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)cc1	100628149	QVTZADAUOJBEAM-KFDULEKRSA-N	503.599	3.083	0	1	KGAF	
COc1ccc(OC)c(CC(=O)N[C@H]2CCN(c3nc(NCCCn4ccnc4)c4cc(OC)c(OC)cc4n3)C2)c1	105129732	XWLBXLVBXLAMIZ-NRFANRHFSA-N	575.670	3.301	0	1	KGAF	
COCCOCCOCC(=O)NCC1CCN(c2nc(NCc3ccc(OC)c(OC)c3)c3cc(OC)c(OC)cc3n2)CC1	105134320	DINNTLYVTBJPAE-UHFFFAOYSA-N	627.739	3.289	0	1	KGAF	
COC[C@@H](Oc1cc(C[C@@H]2C[S@](=O)C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F	138282999	BNFJJDOJXXRZDV-NAOLWSJMSA-N	565.630	3.381	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)OC[C@H](C)O)cc3)c2C1=O	142181803	MHEOBAQWWOGIRT-FFZOFVMBSA-N	525.606	3.074	0	1	KGAF	
COc1ccc(Nc2cc(N3CC[C@@H](C(=O)Nc4ccc(C(=O)O)cc4)C3)nn3ccnc23)nc1OC	207412451	FXYKJVVULFHOPS-MRXNPFEDSA-N	503.519	3.048	0	1	KGAF	
CN(C)CCn1cc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(-c4cnn(C)c4)c2)CC3)cn1	224949283	QJSZKBYCIGDBBS-UHFFFAOYSA-N	508.634	3.469	0	1	KGAF	
COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@H]3COc5ccccc5O3)C(=O)[C@H]24)c1	299807669	NBJXNCDEKOQBAB-SYOAZPHQSA-N	573.646	3.073	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccnc(O)c7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906030	BTUHHJSYBVFYJQ-KKCGWOJPSA-N	553.656	3.061	0	1	KGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(F)cc(Br)c4[nH]3)c2c1)N1CCOCC1	586962134	UVBJSJLYXRDLSH-UHFFFAOYSA-N	507.341	3.406	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc([C@H](N)N=O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587202589	BMODWKXBTHZLOC-BFBRRMIPSA-N	589.653	3.308	0	1	KGAF	
CCOc1c(Cl)cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Br	587283173	RBYAOSWQQSSLMQ-MJBHHAKGSA-N	679.900	3.452	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cccc(F)c2)(c2ccccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289388	CRVJLKZEVDQLBM-NDEKLWFNSA-N	634.584	3.118	0	1	KGAF	
COc1cc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1SC(F)F	587289489	NLNHEVJVBUNYKS-ADORMNPYSA-N	648.633	3.135	0	1	KGAF	
Cc1nc(SC[C@]2(c3c[nH]c4ccccc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[nH]c1C	587315372	PTRFQNOFLRGODO-DPCMOAADSA-N	701.754	3.405	0	1	KGAF	
CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H]3CN(S(C)(=O)=O)CCO3)c(=O)c3ccccc23)c(O)c1	587667269	XZIVWLYHOYYZEU-RUZDIDTESA-N	556.685	3.476	0	1	KGAF	
C=CC(=O)NC1CCN(S(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)CC1	1772578981	MMNDBWXSYKZKAE-UHFFFAOYSA-N	561.668	3.342	0	1	KGAF	
COCn1ccc(=NCCNCCCOc2ccc3c(NCCCc4ccccc4)ncnc3c2)nc1O	1772635819	YCAUOINWAVXVHZ-UHFFFAOYSA-N	517.634	3.140	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@](C)(O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)[C@@H](C)O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1O	2356330860	VUUQBFRQJDQOPT-QJVXRNDISA-N	949.141	3.454	0	1	KGAF	
CC(=CC=CC=CC=CC=CC=C[C@@H]1N=C(C=Cc2ccc[nH]2)O[C@H]1C)C(=O)N[C@@H](CC(N)=O)C(=O)O	2356446415	IYJBOHVRSOTPCF-XWGVYQGASA-N	504.587	3.386	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)[C@@H]4CCOCC45CCCC5)[C@@H](O)[C@@H]3O)c2c1O	2356510727	JIBBJONESPBTGE-SBHNQBRTSA-N	632.703	3.022	0	1	KGAF	
COC(=O)[C@](O)(C[C@@H](C)CCC=C(C)CCCC(C)=CCCC1=CCN(CC(=O)O)C1=O)[C@@](C)(O)C(=O)OC	2356631212	UNARJTBOHKBFRP-PWUSVURUSA-N	551.677	3.317	0	1	KGAF	
CC(C)[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O	2356711607	ICQSMOIRUNOHQP-DQCZWYHMSA-N	502.571	3.040	0	1	KGAF	
CNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OCCO)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@H](Cc1ccc2c(c1)=CCN=2)C3	2356860149	UCHYICNFFGALHV-NXTLIUHYSA-N	736.862	3.281	0	1	KGAF	
CC=C(CCNC)C(=O)O[C@@H]1Cc2c(c([C@H](C3=CCNC(N)=C3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@@H](N)C=C1	2356874628	YXNVRTOJTPKQJF-HHVDWSPASA-N	769.896	3.155	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@@H]2CC(=O)N2CCC(C(=O)O)CC2)cc1	26186448	YHXZONLQFOMVSY-VWLOTQADSA-N	672.229	3.475	0	1	KGAF	
CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@](C)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCCC(C)C)C(C)C)C(C)C	27633644	BZWMWBUXAIKSBR-XKQRNOGTSA-N	641.895	3.263	0	1	KGAF	
CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)NCc2ccccc2)c1=O)C(=O)C(F)(F)F	28252360	CQZXZGBXPBCKAA-HSZRJFAPSA-N	564.586	3.234	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C(=O)Cc1ccccc1)[C@H](O)C(=O)O)C(C)C)C(=O)N(C)c1ccccn1	36774639	WVFVYHKXJBDHSE-BXFYJRAISA-N	668.832	3.003	0	1	KGAF	
Cn1c(C2=CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O	43065330	SSIZXVUYAOUIQY-UHFFFAOYSA-N	518.639	3.493	0	1	KGAF	
CCOCCN(C[C@@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C(F)(F)F	71316300	GRFJJAWWBOABJH-FNZWTVRRSA-N	586.629	3.299	0	1	KGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)n(C(=O)NCc2c(Cl)cccc2Cl)n1	82154563	XDANYEMWZMAGGX-UHFFFAOYSA-N	505.410	3.429	0	1	KGAF	
CCCCCC[C@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)[C@@H](C)CC	83923500	KUQHIFVAWNVHTI-LMTTXPHMSA-N	534.606	3.092	0	1	KGAF	in-vitro
CC(=O)N[C@@H](CC(C)(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC(C)(C)C)NC(C)=O)C(N)=O	95551670	DQCCCZWRXQJSIT-LTLCPEALSA-N	802.030	3.032	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2c(C)noc2C)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95836088	PNSFUTWOPPXSCO-DPOKWSEZSA-N	615.709	3.485	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95856344	OVHINVBMPIPKPN-ZYLNGJIFSA-N	510.635	3.138	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1	95900776	DFSRPXMSRAMRJF-BUZLNKNLSA-N	509.603	3.460	0	1	KGAF	
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(O[C@@H](CO)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O	95912732	ASYBYLYCBSRGRZ-ABGRUQAOSA-N	554.592	3.171	0	1	KGAF	biogenic,in-vitro
CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1	96923741	WBKNRMHSHXAUJE-BVSLBCMMSA-N	520.655	3.264	0	1	KGAF	
O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCOCC2)CC3)=C1c1coc2ccccc12	96929133	ANVVOODAIJRKDL-UHFFFAOYSA-N	514.513	3.362	0	1	KGAF	
CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@@H](N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)Nc2cccnc2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O	169328695	BDENRQVRMVAHLC-CNFQEFISSA-N	857.018	3.363	0	1	KGAF	
O=C(O)CCCCCCCOc1ccc(NC(=O)[C@H]2C(=O)CN(c3ccc(N4CCOCC4)cc3)C2=O)cc1	169717319	NIBMIJKDDNZOON-HHHXNRCGSA-N	537.613	3.498	0	1	KGAF	
NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCc4ncco4)cn3)ccc2F)C[C@@H](C(F)(F)F)O1	223525981	NMMJHDIUOMFUHW-MGPUTAFESA-N	512.395	3.266	0	1	KGAF	
CC1=C[C@@H](OC(=O)CNC(=O)CCNC(=O)OCc2ccccc2)C(=O)C=CC=Cc2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O	253793236	WFNBBPMKWGOGGY-KLTPTXRCSA-N	772.924	3.360	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](OC(C)=O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@@]13[C@@H]2CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]31	255204764	CYIZQHWSHNNMLB-BRQNQZPPSA-N	642.698	3.397	0	1	KGAF	
COC(=O)/C=C/[C@]12COC(C)(C)[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]312	257405737	DJFLHRMMRIDIKR-YCSBWHLJSA-N	586.634	3.455	0	1	KGAF	
CN(C)/C=C/[C@]1(c2ccc(Cl)c(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283753	DRSRMZDFCGNQCN-LAYNQKRDSA-N	660.503	3.174	0	1	KGAF	
CCN(C(=O)[C@H]1C(=O)N(C)c2cccc(Cl)c2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3)c1ccccc1	587291269	OASPFRBCTFUGFG-HBPXSZPJSA-N	773.191	3.091	0	1	KGAF	
Cc1ccc2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(Cl)nc2c1	587291476	PISNSVDOYAENJC-LUPWXANFSA-N	622.026	3.147	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccccc2)(c2ccccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292501	YHXRHOCBCDUIGX-AVZIZDPMSA-N	630.621	3.173	0	1	KGAF	
CC[C@@H](C)c1ccc(OC)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587307399	MNMIXANCUJCVRL-QCPQINPRSA-N	608.640	3.159	0	1	KGAF	
O=C(c1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1)C1CCCC1	587311863	WXUKZSSWZXQQAY-NCKQOVMKSA-N	618.635	3.010	0	1	KGAF	
COC(=O)C[C@@H]1C(=O)N(CCc2cnc[nH]2)C=C[C@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12	962950931	FIXCGLZHAGAMPL-NLFFAJNJSA-N	518.536	3.053	0	1	KGAF	
CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CNC(=O)CCNC(=O)CN(Cc1ccccn1)Cc1ccccn1	1772577670	JTXRTFXANHGCBX-PZOHKCEOSA-N	816.020	3.260	0	1	KGAF	
COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@@H](C)N4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC	1857550392	DHKNWWNHNHJFPH-LJQANCHMSA-N	563.717	3.426	0	1	KGAF	
CCCCCCC(=O)N[C@@H]1CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2cccc3ccccc23)NC1=O	1857748106	ZOWUXFZHUCKGHQ-SHUOCCSBSA-N	692.902	3.019	0	1	KGAF	
COc1nc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NS(=O)(=O)C2CC2)[nH]1	1857772738	FCIQBOWXMCDHMM-UHFFFAOYSA-N	545.069	3.099	0	1	KGAF	
CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)Cc2ccc(cc2)OCCCCCCCCCCNC1=O	1911584876	SLSRNUCBVSLFMN-LSLOANPCSA-N	943.295	3.258	0	1	KGAF	
COC(=O)C[C@H]1[C@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H](O)[C@@]3(C)CO[C@@H]([C@H]4O[C@H]5C[C@@H](C6=C[C@H](O)OC6=O)C(C)=C5[C@]41C)[C@@H]23	2356395383	PBDAJSUSMKDVAS-ALLCGOMMSA-N	608.684	3.109	0	1	KGAF	
CC=C(C)C(=O)OCC1=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2[C@]1(C)COC(=O)c1ccccc1	2356453124	OTHCHCNQKHHGNQ-RNDOURAXSA-N	550.648	3.169	0	1	KGAF	
COC(=Cc1ccc(O)cc1)C(=O)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@@H]1OC(=O)[C@@H]1C=Nc2cc(Br)c(O)cc21	2356601052	HGYNMJBWPQUEQZ-MFLYFGCISA-N	656.442	3.361	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)O[C@H](CO)[C@H](O)[C@H]1O	2356621011	LLRVTRDXVLZGTJ-HWBZODHOSA-N	795.020	3.135	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCCN(C)C)c(=O)cc1[C@H](NC(C)=O)CC2	2356661570	GWKMRXKCHRCYFQ-NOZRDPDXSA-N	600.782	3.465	0	1	KGAF	
CO[C@@H]1CO[C@@H](O[C@H]2[C@@H](O[C@@H](CC[C@H](C)[C@@H]3C[C@H](O)[C@@]4(C)[C@@H]5C[C@H](O)[C@@]6(C)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C(C)C)O[C@@H](CO)[C@@H]2O)[C@H](OC)[C@H]1O	2356800045	PPUREJPCNIYHQD-QBOOBSCZSA-N	757.015	3.396	0	1	KGAF	
Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H]([C@](O)(CO)OC(=O)[C@H](C(=O)O)[C@@H](CCO)NC3CCCC3)[C@H](O)[C@H]2O)c1	2356833485	KGPSKYQNEPIIMK-HDKAQSFTSA-N	897.931	3.263	0	1	KGAF	
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CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN	82166833	AOEAMZHDVZVBEN-HPHJPRQNSA-N	541.737	3.312	0	1	KGAF	
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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](OC(=O)NC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95542137	USVPYIGNNBFLAL-GXCNZREGSA-N	807.890	3.260	0	1	KGAF	
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COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCCN(C)C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95861988	PMLHJQWQXDUQJQ-FYQCMVGJSA-N	569.703	3.360	0	1	KGAF	
COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95892812	QTFAPORQFWHYLC-QSFXBCCZSA-N	508.980	3.085	0	1	KGAF	
O=C1OC[C@H](c2ccc(F)cn2)N1c1ccn2ncc(-c3ccc(-c4ncn(COP(=O)(O)O)n4)c(F)c3)c2n1	116186831	SFRVMXJAKYOXEA-LJQANCHMSA-N	570.409	3.093	0	1	KGAF	
CNS(=O)(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)[C@]1(C)CCN1C(=O)Cc1cc(C)cc(C)c1	149205263	VRBARZPJHDNWJA-SANMLTNESA-N	520.095	3.458	0	1	KGAF	
CN(C)C(=N)c1ccc(C(=O)Nc2ccc(OCC(=O)NCCCCCCN)cc2C(=O)Nc2ccccn2)cc1	217116002	SQUCCHIATSTSKW-UHFFFAOYSA-N	559.671	3.487	0	1	KGAF	
O=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cn3)nc12	218233910	KPEABKWUJCTBRM-UHFFFAOYSA-N	516.650	3.274	0	1	KGAF	
COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C/C=C(\C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H]1O	257452278	JDECNKBYILMOLE-JPWAHYGESA-N	769.841	3.105	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCN(C)C(=O)N4C3)nc(-c3cccnc3)nc2c1C	299811771	SNNYSOFHVPAJJK-FQTPRRNMSA-N	703.822	3.106	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3ccco3)C2)c1	299875851	DPAVGPMQMBHXEN-CEMLEFRQSA-N	513.591	3.214	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cccc(Br)c4[nH]3)cccc12	586934693	IANXOMARCNMHOK-QGZVFWFLSA-N	516.421	3.440	0	1	KGAF	
Cc1cc2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c(C)n1	586936933	OUZLUKVPUGMREW-IBGZPJMESA-N	508.652	3.077	0	1	KGAF	
N[C@H](N=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1	586942289	CGODUTGRYNWFCE-MRXNPFEDSA-N	517.203	3.333	0	1	KGAF	
CC(C)[C@@]1(c2ccccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283681	DNNBDLNLGCYIEZ-YQEJNGIQSA-N	599.032	3.101	0	1	KGAF	
Cn1cc([C@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C(=O)C(Cl)(Cl)Cl	587285629	IUQVGLDIPYUWPO-IACSFTOOSA-N	790.989	3.429	0	1	KGAF	
C[C@]1(c2cccc(-c3ccccc3C(=O)O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314877	BREYFPULEUZZBG-KQIFFABSSA-N	656.640	3.177	0	1	KGAF	
CC[C@]1(c2cc(Br)c(C)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315558	SBBUDUPRXRDLEF-ZIUHAGMFSA-N	649.512	3.334	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2nc4c(s2)C[C@H](c2ccccc2)CC4)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587319719	NQZFFUPYTQIQJT-VDPAGJJKSA-N	659.713	3.366	0	1	KGAF	
C[C@H](C(=O)O)c1cccc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587322341	WHIKTTVACITIJU-NHZVVCRFSA-N	670.667	3.028	0	1	KGAF	
N=c1nc(SCc2cc3cc(Cl)ccc3oc2=O)c2nc(SCc3ccccc3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	1857551251	RPRBGAVTMWUBPG-UMCMBGNQSA-N	614.105	3.195	0	1	KGAF	
COC1CCC(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c2cnc(C)s2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)CC1	1857619542	XJSJQEXSBGRKPG-VKBNMSTMSA-N	675.918	3.421	0	1	KGAF	
CC(C)CCCC[C@@H](C)CCO[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](OCC[C@H](C)CCCCC(C)C)[C@H]2N)[C@@H]1O	1857649522	XFFVQOKTOHVMCE-KNDYLSDKSA-N	630.956	3.418	0	1	KGAF	
CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN4C(=O)CC[C@@H]4C3)n2c1	1857651378	RFEHDMWCQPDANQ-MRXNPFEDSA-N	508.431	3.486	0	1	KGAF	
CC=C(C)C(=O)O[C@@H](C)[C@@](C)(O)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@@](C)(O)[C@@H](C)OC(=O)C(C)=CC	2356394462	AENRKCLQOOLIEF-FXTZRCJXSA-N	622.664	3.238	0	1	KGAF	
CC(=O)O[C@H]([C@H](C)C[C@H](C)[C@H](O)[C@H](C)[C@H](C)O)[C@H](C)C[C@H](C)[C@@H]1OC(=O)[C@H](C)NC(=O)C[C@H](O)C[C@H](O)[C@H](C)C[C@@H]1C	2356720135	QZLGIODWRGGKBZ-KOFDAFGFSA-N	601.822	3.215	0	1	KGAF	
COC[C@@]12C=N[C@H]3[C@H]4[C@H](OC)[C@H]1[C@@]3([C@H](OC)CC2)[C@@H]1C[C@H]2[C@H](OC)C[C@]4(OC(C)=O)[C@H]1[C@@H]2OC(=O)c1ccc(OC)cc1	2356753329	OSEQXWIIKWMXMK-BLOOAUAISA-N	597.705	3.349	0	1	KGAF	
CCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H](C2=CCNC(N)=C2)[C@@H](CO)Cc2ccc[nH]2)c1	2356862179	UXPQEBLKCOZFNV-IJADNCGZSA-N	597.753	3.004	0	1	KGAF	
CC=C(CCNC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)[C@@H](CO)CC1=CN[C](N)C=C1	2356870008	KWXWUZIPHUNKDJ-RBMCBKEZSA-N	646.717	3.015	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2	777817	UUWJEYODQUCUJT-RPBOFIJWSA-N	504.631	3.080	0	1	KGAF	
CC(C)C[C@H](N[C@@H](CCc1ccc(O)cc1)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	3931920	VPYRQVBWFJEUQC-KMDXXIMOSA-N	531.546	3.126	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1	26288323	BXXKSGNCOZTWCZ-QMZRASJZSA-N	727.903	3.469	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCCOCOC2)cc1	42852018	LNGFUEZUSQANCV-FXVJXKIMSA-N	564.701	3.193	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(O)CC[C@]34OC(=O)C[C@H]3OC(C)(C)[C@@H]4C[C@H]2[C@]23O[C@H]2C[C@H]([C@@H](C)[C@H]2CC=C(C)C(=O)O2)[C@@]13C	44358565	CADUAHCMSDEQQR-BFQPKLPDSA-N	558.668	3.394	0	1	KGAF	
CC(C)Oc1ccccc1N1CCN(CCn2ncc(N3CCN(C[C@@H]4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1	53282829	BXGTUXRWKAXOJD-RUZDIDTESA-N	609.171	3.468	0	1	KGAF	
CCC[C@H]1C(=O)N(COC(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)COC(=O)c2c(Cl)cccc2Cl)S(=O)(=O)N1C	72134028	ZMVMHSITBIEOFV-SFTDATJTSA-N	658.513	3.093	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCN(C)CC2)cs1	82069157	HOCHDYVDCGTZMB-XMMPIXPASA-N	535.714	3.304	0	1	KGAF	
COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)CCCC(C)C)c(C3CCCC3)cc2c1	85592502	NXKGDWDBHBSBRC-YFTHNEECSA-N	532.630	3.399	0	1	KGAF	biogenic,in-vitro
CC[C@H](C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]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	95540408	OKEKLOJNCOIPIT-RSDUNUHISA-N	833.928	3.468	0	1	KGAF	
CCC(C)(C)OC(=O)N[C@H]([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)C(C)(C)C	95542463	QBSCHFAANQJWIP-XQOUEHFMSA-N	801.927	3.323	0	1	KGAF	
CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCN(C)CC2)c1	95587205	WKFKGYQHHAOMJG-WUFINQPMSA-N	508.707	3.335	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1	95732910	QGQQAQHDJARTFG-WZOHSFFVSA-N	520.692	3.298	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95860484	UCFUIHLHJQJJKY-IABYTQIASA-N	595.718	3.497	0	1	KGAF	
CC1=C(CC(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1	103225380	MAMQDPQIBHYCKK-MYJJFHCISA-N	609.541	3.435	0	1	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	104429126	ODNWLFQJWFMTJZ-MHZLTWQESA-N	582.790	3.234	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](N)C[C@@H](C)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	150550373	QOXABLLYGNDOCI-UQAIZBENSA-N	933.161	3.117	0	1	KGAF	
CO[C@@H]1[C@H](O[C@H]2[C@H](OC)CO[C@@H](O[C@H]3C[C@H]4CC(=O)[C@@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/C=C/C(C)C)OC(=O)C[C@H](O4)[C@@H]3C)[C@@H]2OC)O[C@@H](C)[C@@H](O)[C@@H]1OC	169296962	ZRAPBRYIEJFNTC-CGMBEPIXSA-N	798.964	3.255	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O	197623198	VTVJCINAGRJIEC-DAEJUHRGSA-N	886.033	3.419	0	1	KGAF	
COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(C4=CCS(=O)(=O)CC4)c3c2)C1	199803440	PKYGRAZBKUKUNR-LJQANCHMSA-N	512.607	3.307	0	1	KGAF	
CC(C)(O)CCCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1	221282159	ZYAZXSHLAQWGTM-UHFFFAOYSA-N	512.632	3.339	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F	222119915	QFIMKFHJMGFNHG-HXUWFJFHSA-N	668.688	3.258	0	1	KGAF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	255273516	VPWZLRYJUKSCJQ-BWCAYHAPSA-N	594.830	3.401	0	1	KGAF	
C[C@@H](Oc1ccc(Cl)cc1Cl)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284210	GDZIOFZIVFWNDF-UVTAPZLKSA-N	649.476	3.429	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(SC(F)(F)F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287686	AIMHNVMFEWBADS-ABPSVTMWSA-N	622.570	3.249	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C=C(N4CCOCC4)Oc4c(-c5ccccc5)cccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300948	DFEABEMJKNOWPE-VAKPXMRWSA-N	723.731	3.024	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2csc(COc4ccc(Cl)cc4)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587319108	LARCERKZRAHVLF-UPBIIVBMSA-N	670.092	3.326	0	1	KGAF	
CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O	587763158	XFCOMJSLPRTCSR-QVQLBTGDSA-N	507.356	3.394	0	1	KGAF	
Cc1nc2ccccn2c1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C(C)C)NC(=O)C1	618017215	HNGOKFCRCBKEOI-JOCHJYFZSA-N	540.064	3.411	0	1	KGAF	
Nc1ncnc2c1c(-c1cc(OC[C@@H]3CCCO3)ccc1F)cn2[C@H]1C[C@@H](CN2CCS(=O)CC2)C1	653737723	IBNKSXIAHXMVFB-NSHGMRRFSA-N	513.639	3.393	0	1	KGAF	
CC(C)CCN(CC(=O)N(CC(N)=O)[C@@H](C)c1ccccc1)C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(CCC(C)C)C(=O)CNCCCCN)[C@@H](C)c1ccccc1	653876641	KMVAIYGSOBLQIS-UWXQCODUSA-N	850.163	3.297	0	1	KGAF	
C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34[C@H]3NCCc4ccc(O)cc43)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	963352615	MOIQGZOPNPNCPW-DNBCBJJBSA-N	523.670	3.292	0	1	KGAF	
C[C@@]1(CC(=O)NCc2ccccc2Cl)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963686477	KVPDNIUGCDLYFD-IALVYGIMSA-N	536.028	3.375	0	1	KGAF	
COC(=O)[C@H]1C[C@@]2(CN1S(=O)(=O)c1cccs1)c1c(ccc(OC)c1OC)CCN2C(=O)C(=O)c1c[nH]c2ccccc12	963779317	VLBQEAMUBCDCAU-YKGWIAGDSA-N	623.709	3.346	0	1	KGAF	
Oc1nnnn1-c1ccc(-c2c(CCc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1	1772631301	LRJNYIPTJCIAJO-UHFFFAOYSA-N	519.569	3.248	0	1	KGAF	
C[C@H](c1nc2ncccc2c(=O)n1C1=CC=C(O)[C@@H](O)[C@@H]1O)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1	1857582882	DYQQUJTVAYSORL-OJTSAMLISA-N	609.561	3.436	0	1	KGAF	
CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)o1)C(=O)NCCCO	1857744761	RTYBJAJUHLHGKX-HSZRJFAPSA-N	524.643	3.476	0	1	KGAF	
CC=C(CO)C(=O)O[C@H]1Cc2c(c([C@@H](Cc3cccc(O)c3)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C	2356315327	NYFZZBLEDRKHMD-DHLKQENFSA-N	602.640	3.443	0	1	KGAF	
CC(=O)OC[C@]12CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@@H](OC(C)=O)[C@@H](O)[C@H]2[C@]1(C)CC[C@@H](C(C)(C)O)O1	2356330986	TVJIGVYTXZVMBU-QHJNZXOHSA-N	722.913	3.014	0	1	KGAF	
CC(=O)OC1=C(C)[C@@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@H](OC(C)=O)C[C@H](O)[C@]4(OC(C)=O)CO[C@H]([C@@H]34)[C@]2(C(C)(C)OC(=O)c2ccccc2)C1	2356347707	LLUHHCONWAYDHL-RLMRDRAMSA-N	714.761	3.362	0	1	KGAF	
C[C@H]([C@@H]1C[C@@H](O)C(C)(C)O1)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35CC[C@@]12C	2356426191	ZCLRRHPKFWIDME-ORLBDSPQSA-N	636.867	3.146	0	1	KGAF	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@H](O)[C@]1(C)O	2356614806	IJVMAHVXIZKYBM-SYTXDTTQSA-N	729.949	3.017	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](OC=O)C[C@@]43O)C2)O[C@@H](C)[C@@H]1O	2356639823	FYENBLJQTNVLLU-OMCFKPBFSA-N	562.700	3.291	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5C[C@@](C)(C(=O)OC)CC(=O)[C@@]5(C)CC[C@@]34C)[C@@]2(C)CO)[C@@H](O)[C@H](O)[C@H]1O	2356639977	KNORILYRRNCUIK-OGPWLXMYSA-N	690.871	3.478	0	1	KGAF	
CO[C@H]1[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](O)[C@@H]1O	2356681779	GMBVUGHYPBLFHG-UZWIQTDDSA-N	534.690	3.110	0	1	KGAF	
C=CC1=C(C)C(=CC2=C(C=C)[C@@H](C)C(=O)N2)N=C1C=c1[nH]c(=CC2=NC(=O)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C	2356691807	XGNGXVWCKBFXIY-GOSISDBHSA-N	582.657	3.111	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	2356747536	CBROZUUXCUMDHN-YALZKLERSA-N	871.027	3.365	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]3(C)[C@H]([C@@H](C)OC(C)=O)CC[C@@]43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356784034	MYNYJQCOFLMCEM-NCOFOZNTSA-N	802.955	3.188	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)CC1	38139175	PJCKMUJKNBXNON-QHCPKHFHSA-N	561.639	3.187	0	3	KGAF	
Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	1546587	LBODADFUSMWQAZ-ZFVIERPKSA-N	541.497	3.224	0	1	KGAF	
COC(=O)c1cc(NC(=O)Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)cn1C	13604194	IUUWQNDMLPGXNH-UHFFFAOYSA-N	521.533	3.454	0	1	KGAF	
C[C@H]1CN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)C[C@H](C)N1	16052776	AHBSXTVFKVCNCE-ROUUACIJSA-N	509.614	3.299	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)O)[C@H](C)CC)C(C)C)C(=O)O	26380438	NUMHLMDPIDXFMR-LMMUJCSDSA-N	682.815	3.232	0	1	KGAF	
Cc1cc(C(N)=O)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12	27192573	AYWGHSNBZDBKLH-NMERYZKTSA-N	645.753	3.359	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@H](O)CN2CCC(N3C(=O)NCc4ccccc43)CC2)C1	34804774	AFUFPTUEAKAICH-XMMPIXPASA-N	643.608	3.185	0	1	KGAF	
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1	42806153	MUCJBMLSOAIPBH-ORYMTKCHSA-N	628.770	3.050	0	1	KGAF	in-vivo
COc1cc(Nc2nccc(N3CC[C@@H](NC(=O)c4cccc(NC(C)=O)c4)C3)n2)cc(OC)c1OC	45190232	GMVPFZYKBWEQJC-LJQANCHMSA-N	506.563	3.213	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Br)ccc4[nH]3)sc2C1	49757446	XWNNEAYWKBHARN-ADLFWFRXSA-N	587.544	3.160	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C	95680096	IKMKMJRWNOXTKZ-UNVFRBQDSA-N	573.691	3.366	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@H]1CN(C)S(C)(=O)=O	95845772	JCPCFJDTVBCPKG-IXFSTUDKSA-N	572.709	3.174	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95846211	WGJMZZVUHBZMRX-VHFRWLAGSA-N	601.747	3.337	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95848105	AFFDOWPWANEFDA-DQCZWYHMSA-N	601.747	3.337	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95848200	CDDVQLFIGWDKFX-MFEFFIJZSA-N	543.608	3.429	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95849375	QYYXGHRGMRCFCC-QLODZENZSA-N	538.601	3.148	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95862266	LYUJQVQEHBFLOH-AOUJKTHWSA-N	548.644	3.365	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCCN1CCCCC1	95901876	VIZOEWJOWGMLTK-RESCMLIYSA-N	508.619	3.317	0	1	KGAF	
CC(C)(Oc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2)C(=O)O	101995176	KRGWFTJXWQZJML-UHFFFAOYSA-N	529.546	3.449	0	1	KGAF	
CCOC(=O)CC[C@H](C(=O)OCC)n1nc2ccc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])cc2n1	102957615	CGIDNMPQGASTPI-HXUWFJFHSA-N	528.953	3.004	0	1	KGAF	
CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cc(F)ccc4[N+](=O)[O-])ccc2CC3)cc1	149791631	XGKHOJKZGSADBQ-UHFFFAOYSA-N	549.540	3.440	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[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@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150533743	ZYNCQGUPXUKGPO-LWPIVZIBSA-N	887.048	3.061	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc(OC)c2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	169364558	YPGGGVFCGNIIGF-MCJVFPJHSA-N	737.928	3.317	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	195474622	CPBZCNMRRNNNMB-DNAQHQBMSA-N	598.630	3.086	0	1	KGAF	
COC1(OC)C[C@@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@H]2S(=O)(=O)c1ccccc1	195478245	MAUOGJCYMNQDCN-SSUZURRFSA-N	555.674	3.091	0	1	KGAF	
O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C[C@@H](O)CO	213389973	NGDMDSQQEVAVIN-OAHLLOKOSA-N	515.535	3.389	0	1	KGAF	
Nc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc4[nH]c(=O)sc4c3)CC2)c1-c1ccc(F)cc1	219305151	URRWCJHKBVTGSL-OAQYLSRUSA-N	505.623	3.337	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	299885175	VBDVIPDNZBHMHG-PFBJBMPXSA-N	521.658	3.331	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587206046	UYHNGGZCLKFGGE-IHIZEJFGSA-N	547.612	3.290	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Br)cc2N2CCCCC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281359	FMLKDVUKZMECBL-PUJFXAHDSA-N	684.536	3.390	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(Br)c1OCc1ccccn1	587282520	OGNWAWYALBVVQB-YRLAVLCWSA-N	738.540	3.382	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(C(F)(F)F)ccc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290906	WYRNFJPLTCJGOW-RNPBDUJBSA-N	624.948	3.309	0	1	KGAF	
Cc1ccc2oc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(C)c2c1	587315611	NHHYFSHBEOUCLV-DCLXWOEMSA-N	590.581	3.000	0	1	KGAF	
CSc1ccccc1[C@]1([C@@H]2CCCC[C@H]2C(=O)O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316807	XPCXNSXINKAEEZ-PSSBKXMYSA-N	694.755	3.404	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@H]2[C@@H]1Oc1ccc(O)n1-c1ccc(O)c(-c2ccccc2)c1	587924959	CQKHFZVGRQJLFU-PVLDIMPDSA-N	578.478	3.138	0	1	KGAF	
COc1cccc2cc3c(nc12)[C@@]1(NCC3)c2ccccc2N(C)S(=O)(=O)[C@@H]1C(=O)Nc1ccccc1	963044139	CGCRDNVCNOPLPR-IAPPQJPRSA-N	514.607	3.420	0	1	KGAF	
CC(=O)NCCCN1CCC(n2cc(NC(=O)/C(C(=N)N)=C3\N=CC=CN3)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772640111	VESWGANAAGWUKR-LVWGJNHUSA-N	604.062	3.242	0	1	KGAF	
CNC(=O)c1ccccc1N=c1[nH]c(Nc2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)ncc1Cl	1857545778	WAPPPJLAYCCQJK-MRXNPFEDSA-N	510.982	3.025	0	1	KGAF	
O=C(O)Cc1ccc2oc(N3CCC(NC(=O)NC4CCN(c5nc6cc(CC(=O)O)ccc6o5)CC4)CC3)nc2c1	1857648761	KCZIILGIHANAOA-UHFFFAOYSA-N	576.610	3.160	0	1	KGAF	
CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)C[C@@H]4[C@]3(C)CC[C@]3(C)[C@H]([C@@]5(C)CC[C@H](C(C)(C)O)O5)[C@H](O)C[C@@]43C)C2(C)C)OC[C@@H](O)[C@H]1OC(C)=O	2356463212	SHMNNDAZBCNJJK-DWVPYXEFSA-N	855.072	3.141	0	1	KGAF	
C[C@H]1[C@@H]2C[C@@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@@H]2CC[C@@H]1[C@@H](C)[C@H]1CC[C@@H](C)CN1C	2356487078	OAWUSFAEJKJJFY-HAYYGUADSA-N	591.830	3.232	0	1	KGAF	
CC1=CCC[C@@H]2[C@]1(C)[C@H](OC(=O)c1ccccc1)[C@H](O)[C@]1(C)O[C@]3(COC(=O)[C@@H]3O)C[C@@H](OC(=O)c3cccnc3)[C@]21C	2356505105	RRELPBHVZSLWQP-BANBEMFISA-N	591.657	3.412	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356523003	CJPXTIQVDVNIPQ-WEKZDQSPSA-N	627.827	3.182	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c([C@H](CCCO)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C	2356531707	JCBDWRRBOHDFJS-WIYYLYMNSA-N	538.597	3.294	0	1	KGAF	
C[C@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]45O)[C@@]3(C)CC2)C[C@H](O)[C@@H]1O	2356553423	YZECCSRQFFQASP-GABPFDPHSA-N	502.648	3.405	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(c(OC)c2)C=CNC1=O	2356582279	DLQAPJHZUAUKEW-HUZMKQTLSA-N	661.844	3.379	0	1	KGAF	
CC=CC=CC=CC(=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]1N[C@H](CCC(=O)O)C(=O)O	2356656085	QBDBVPLPOMHRPN-PWUWWETHSA-N	644.718	3.166	0	1	KGAF	
COC(=O)[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)C[C@H](O)[C@]3(C(=O)OC)CC[C@@]21CO	2356689173	ZXXFQNXMLBUIHM-KEJSILTMSA-N	562.744	3.389	0	1	KGAF	
CNCO[C@]1(CNC)Cc2c(cc(OCCO)c3c2C[C@@H](Cc2ccc4c(c2)=CCN=4)c2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1	2356863516	VGRLJBLLAYJZMV-WLKRYRAISA-N	665.787	3.269	0	1	KGAF	
COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N(C)C)CC1)C(C)=O	13746506	PSVBEJHDFMPFJD-VWLOTQADSA-N	519.690	3.279	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)CCN(C)C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	22940570	KLCCMMSKRMSMKI-MQZIHTSUSA-N	512.603	3.040	0	1	KGAF	
COc1ccc(C[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cn(C)c3ccccc23)C(=O)N(C)Cc2ccccc2)cc1	26188205	ZSJLPRUEBXAPSV-MLWJCNIFSA-N	568.674	3.148	0	1	KGAF	
CCCCOC(=O)CNC(=O)[C@@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCCCC	27086657	LCLQLWSNOKUOIF-LEWJYISDSA-N	588.565	3.077	0	1	KGAF	
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1	27636967	ZYEARMCMMUIGKC-VWLOTQADSA-N	604.675	3.377	0	1	KGAF	
CC(C)c1cc(O)cc(C(C)C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	28117614	HYGLBIKRQLUOBU-CUPIEXAXSA-N	655.840	3.440	0	1	KGAF	
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)OCC	36222708	JCVOQMKUHSUGEJ-IGKWTDBASA-N	526.630	3.063	0	1	KGAF	
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)CNCCc4ccccc4)ccc3CC[C@H]2O)cc1	40951358	VPYMZNLXXIHQCU-IXCJQBJRSA-N	507.656	3.347	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C	82165383	MNZOJKXRBUDYFO-PUHATCMVSA-N	518.724	3.071	0	1	KGAF	
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccncn2)c2cccc(OCC(=O)O)c2)cc1OC	84710504	PFMLCVXNUAYRKJ-BJKOFHAPSA-N	599.662	3.418	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)c4ccncc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95570595	IGIPABHUNJZEMU-LZCXECNNSA-N	566.680	3.183	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95717183	SVYILJWPMMKFJF-GAKIBJFNSA-N	533.585	3.256	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1ccc2ccccc2c1	95818658	JATGFWCPGFHVCF-DFIYOIEZSA-N	509.607	3.087	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95848716	YBTWCXCZWYRYBW-KHCICDEESA-N	502.656	3.475	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@H]3[C@H](CO)O2)cc1	95900191	SQCXDLWHKVIWRB-HWMSKCLUSA-N	556.612	3.336	0	1	KGAF	
COc1ccc(OC)c(CC(=O)N2CCCN(c3nc(NCCCN4CCOCC4)c4cc(OC)c(OC)cc4n3)CC2)c1	105122903	BIQQQAHPHGYMFS-UHFFFAOYSA-N	608.740	3.080	0	1	KGAF	
COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnnc4)c3c2)CC[C@H]1C(=O)N1CC(F)(F)C1	145022885	RYAKEIAKJSCRNK-DVECYGJZSA-N	579.583	3.408	0	1	KGAF	
CCC[C@@H](NC(=O)N1CC2=NOCC(=O)N2C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1	169707619	XGZXMBNUKNJTHA-LAUBAEHRSA-N	572.018	3.053	0	1	KGAF	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC2[C@@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	253634877	VNISQMWQQLBEIL-LEXHNQODSA-N	680.924	3.124	0	1	KGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccc(OCC(F)(F)F)nc3)CC2)C1	254132909	PUBORNZQLOKYKZ-LSNLESRRSA-N	574.522	3.402	0	1	KGAF	
CN[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)C(C)C	257538446	SBDJWBSJRCPRDV-GLDWBWSQSA-N	545.684	3.128	0	1	KGAF	endogenous,in-man
CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	299877834	HYMOSHOSRIEMAC-ZFJSRUIDSA-N	517.070	3.322	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC	299880801	MWPJKLPUJBHEAH-AMZDPNTKSA-N	578.776	3.253	0	1	KGAF	
Cc1ccnc2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc12	587181380	YZNZBQGWFNLFDD-LLVKDONJSA-N	520.112	3.424	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(Br)=COc4cc(Br)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282648	QCMKMCHNCKIPOF-YXJWJIDTSA-N	720.319	3.183	0	1	KGAF	
COC(=O)c1cc([C@@]2(c3ccc(Cl)cc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C	587286424	QIHULCLAGDJNMG-IVEFGXDISA-N	728.534	3.272	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cccc(F)c2)(c2ccccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289389	CRVJLKZEVDQLBM-QVOCDDILSA-N	634.584	3.118	0	1	KGAF	
CCc1cc2c(cc1O)OC=C(c1nncn1-c1ccccc1)[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587299835	WHBSKPLTSWHCKJ-DWHRSWMGSA-N	749.729	3.074	0	1	KGAF	
COc1cc(C=O)ccc1OC[C@]1(c2ccc(C)c(C)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307049	IHBRUBNHBXYMNV-OIPLQSNLSA-N	714.720	3.308	0	1	KGAF	
COc1ccc2c(c1)OC(c1ccccc1)=C[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313188	FHIWFKSDKZEKTF-QPBKTWBUSA-N	668.651	3.234	0	1	KGAF	
COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12NC1(CC1)Cc1ccc(Br)cc12	961314880	AYGHMZCOOUOYBN-KMRXNPHXSA-N	583.483	3.440	0	1	KGAF	
CN(C)C(=O)CN1CCN(CC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1	1772574596	ACZFEIZBIYUFFM-UHFFFAOYSA-N	713.190	3.044	0	1	KGAF	
CN(Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)COc1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1	1772581405	VWLCBELSBIVCRY-UHFFFAOYSA-N	517.417	3.175	0	1	KGAF	
COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N2CC[C@H](c3ccccc3)C2)ccc1CN	1857573405	UOZIVEGXVLHOBN-GNKBHMEESA-N	514.630	3.095	0	1	KGAF	
Cc1ccc(-c2cn(Cc3ccc(F)cc3Br)nn2)cc1C(=O)NCCN1CCOCC1	1857595001	YYAAAVRQQAIFTJ-UHFFFAOYSA-N	502.388	3.265	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)C=Cc4ccc(O)cc4)O[C@@H](COC(=O)C=Cc4ccc(O)cc4)[C@@H](O)[C@@H]3OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)ccc1O	2356503931	ZEQORUCQVCNBHD-ADLSMTIASA-N	998.940	3.063	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(C=Cc3ccc(O)cc3)c3c(c2)O[C@H](c2ccc(O)cc2)[C@H]3c2cc(O)cc(O)c2)[C@@H](O)[C@H](O)[C@H]1O	2356660813	NHYFNLFVNSLRES-QGUDHPHESA-N	616.619	3.124	0	1	KGAF	
CCOC(=O)[C@](NC(=O)CC)(Nc1ccc([C@@](O)(C(=O)OCC)C(F)(F)F)cc1C)C(F)(F)F	8445366	QHNZCELRHLSFSG-QZTJIDSGSA-N	502.408	3.068	0	3	KGAF	
CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1	72135845	ORWKFWCYNKUCPE-XWRPZKLYSA-N	669.783	3.173	0	3	KGAF	
O=c1nc(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2n(Cc3cccc(F)c3)[nH]nc1-2	103741027	JBFXSLNEJMGCTH-UHFFFAOYSA-N	536.511	3.241	0	3	KGAF	
COC(=O)[C@]12CCCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2	199244726	VORPSHQORKKSGG-IPBJYNAHSA-N	569.699	3.231	0	3	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C1CCCCC1	29342896	AHFUJJHWTNWRFD-ATPOPXNDSA-N	595.803	3.266	0	1	KGAF	
Nc1cc2c(=O)c(C(=O)O)cn(N3CCN(c4ccccn4)CC3)c2cc1N1CCN(c2nc3ccccc3s2)CC1	43990382	BWLBXIDWTFIICE-UHFFFAOYSA-N	582.690	3.071	0	1	KGAF	
Cc1ccn(C(=O)NCCNC(=O)Nc2ccc(Cc3ccc(NC(=O)NCCNC(=O)n4ccc(C)n4)cc3)cc2)n1	49918046	QZJFWUROZITGLI-UHFFFAOYSA-N	586.657	3.046	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1	82236127	IFFUHCDIAPUJGS-BDYUSTAISA-N	520.674	3.254	0	1	KGAF	
CNC[C@H](O)CC[C@H](CC[C@H](C)O)[C@H](C[C@@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2C[C@H](CCO)CO3)CCNCC1)OC(C)=O	85596711	YIDQFTLNTLGMAN-UEXYAXORSA-N	774.009	3.448	0	1	KGAF	biogenic,in-vitro
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95599062	IRMPOCWSMNNYEQ-BATDWUPUSA-N	623.700	3.306	0	1	KGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2	95601986	PQVOHAVDCPBJEV-OKEQGEBHSA-N	558.635	3.472	0	1	KGAF	
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	95636311	WJMMBVSOQPALFO-AVHLTHJXSA-N	634.851	3.465	0	1	KGAF	in-vitro
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)O3)cc1	95702582	AYJZFOXVHHOHQX-WOVHNISZSA-N	502.615	3.373	0	1	KGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95733130	DLWWRBINVHEARI-HHJKRLRDSA-N	504.587	3.145	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95735623	ZKVMCHGVVVSISB-CUVVAGTFSA-N	539.654	3.298	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95782323	LBSHWJURJCXAHO-ASHZAFPQSA-N	540.661	3.226	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95861986	XAGUIJCYFDBWOM-OUDXUNEISA-N	595.162	3.161	0	1	KGAF	
Oc1ccc([C@@H]2Oc3c(c(O)cc4c3[C@@H]3c5c(O)cc(O)cc5O[C@@](c5ccc(O)cc5)(O4)[C@H]3O)C[C@@H]2O)cc1	100822316	LQRHGTVFFPMWCG-IDQJGGALSA-N	544.512	3.382	0	1	KGAF	endogenous,in-man
CC[C@@H](C)[C@@H](NC(=O)C(F)(F)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349259	WMCAEQASQDNTCO-ATIVZGNNSA-N	796.917	3.456	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O)[C@]2(C/C=C(/C)CCC=C(C)C)c3ccccc3N[C@H]12	150564011	JNEMUEOEHPEOLK-ANOCDPLRSA-N	858.050	3.373	0	1	KGAF	
Nc1nc(N)c2cc(Oc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc3)ccc2n1	169333743	VNWFGOOSDHTCHR-QFIPXVFZSA-N	530.541	3.246	0	1	KGAF	
CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)OCc3ccccc3)[C@H]3[C@H](C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]1OC[C@]13OC(C)=O	169352030	OFWACGBQPJTWDP-SDCWMDFBSA-N	823.889	3.368	0	1	KGAF	
N[C@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](N)c3ccccc3)s2)s1)c1ccccc1	169697967	FUDOOJFACOTHDC-PMACEKPBSA-N	522.660	3.232	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)/C=C/c5ccccc5)[C@]5(C)[C@](O)([C@H](C)O)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O	255280813	XLVYFAXXHUCCDJ-GRQKZSAESA-N	961.152	3.463	0	1	KGAF	
Cc1ccc2c3c(c(Cc4ccc(O)cc4)c(-c4c(O)cc(O)cc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nc13)-c1ccccc1C2=O	587102941	SRXPIMJBYLTXBB-ALGLQPJUSA-N	637.641	3.308	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4cnc5ncnn5c4C(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587129332	WQNDDPIEMIXZHY-UHFFFAOYSA-N	551.539	3.204	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccc(Cl)cc4)nc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587284272	FROSTYVTVNEOQA-NSBDNBHFSA-N	634.037	3.353	0	1	KGAF	
COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(S(C)(=O)=O)cc3)oc2C)ccc1F	653822848	VTQJOGORTCKCOY-UHFFFAOYSA-N	506.508	3.425	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12C=C(C)OC(=O)/C2=C\NNc1ccc(Cl)cc1	962045069	OCNPSWOZRGAGRQ-GZNVPDOUSA-N	630.101	3.188	0	1	KGAF	
COc1nccc(I)c1[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963154172	WXRDPJHLEYAYMO-YPMHNXCESA-N	517.345	3.487	0	1	KGAF	
Nc1ccccc1NC(=O)CCCCCNC(=O)CN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21	1772584223	ADENATHAWHVZQD-UHFFFAOYSA-N	500.983	3.174	0	1	KGAF	
Cn1nncc1S(=O)(=O)N1CC[C@H]2Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1	1772585864	CTSXRJQOEKZHRV-GKVSMKOHSA-N	589.575	3.232	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1772622170	NTJPDCDVACGKEF-ZSHDKOSCSA-N	546.712	3.369	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(COc4ccc5ccccc5n4)cn23)cc1	1772631310	LUBKZJFQRODQLP-UHFFFAOYSA-N	558.620	3.185	0	1	KGAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C[C@@H]3CN(CCO)C[C@@H]3C2)c(-c2cncnc2)c1	1772635952	RRQYULJTSGQGOU-KDURUIRLSA-N	514.508	3.050	0	1	KGAF	
C=CC(=O)N1CCN2c3nc(N4CC(N(C)C)C4)nc4cc(-c5c(C)ccc6n[nH]cc56)c(Cl)c(c34)OC[C@@H]2C1	1857544683	FKHASWQIAUADON-SFHVURJKSA-N	559.074	3.481	0	1	KGAF	
CN1CCC[C@H]1c1cncc(-c2cn(CCOCCOCCOCCOCCOCCOCCOCCn3cc(-c4cncc([C@@H]5CCCN5C)c4)nn3)nn2)c1	1857564955	JQGPKMIMLMJUON-ZAQUEYBZSA-N	792.983	3.343	0	1	KGAF	
CC[C@@H](C)[C@H](C(=O)N1CCC[C@H]1C(=O)O)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C	1911585541	CZTIPXPWSQRPSH-WTTNRHIBSA-N	775.004	3.310	0	1	KGAF	
CCC[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@@H](C)OC(=O)C1(C)C	2356496895	QXWOTWUQMDHDCF-XCCHUSBTSA-N	671.832	3.439	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](O)C[C@@]43O)C2)O[C@@H](C)[C@H]1O	2356503759	ROKXRURUBUVHBD-JMMRTHAFSA-N	534.690	3.110	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C[C@@]3(O)O[C@]4(CC(=O)[C@@H]2OC(C)=O)[C@@H](CC[C@]2(C)[C@@H](c5ccoc5)OC(=O)C[C@H]24)[C@@]13C	2356683627	BAUVGOFRJVLOQU-ZPSIMIRQSA-N	544.597	3.258	0	1	KGAF	
COC(=O)[C@H](C[C@H](c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC1=O)c1c(O)ccc(C(C)=O)c1O)OC	2356817753	DNCDHQFJGMDKJD-IWEUKVTLSA-N	613.667	3.260	0	1	KGAF	
O=C(O)[C@H]1[C@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(CC2=NCN=C2)c1	2356824814	GZBCURZTNDFENI-ZGYKSILXSA-N	755.821	3.191	0	1	KGAF	
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]4[C@]5(C)CC[C@@H]6[C@H](C)C(=O)O[C@@H]6[C@@]4([C@@H]12)[C@](C)(O5)[C@@H]3O	253598553	OVZIMEDUADJHPN-ZWSIJHMVSA-N	512.643	3.014	0	3	KGAF	
COc1ccc(CCN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1OC	758257	KLIWHEBKOAQFQW-CLJLJLNGSA-N	578.710	3.139	0	1	KGAF	
COc1ccc(CN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1	758412	XJXNSFQXKMUZPE-VSGBNLITSA-N	576.694	3.347	0	1	KGAF	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(S)nc3c2)cc1	3052058	BXCHVCIFVRDHRD-UHFFFAOYSA-N	529.043	3.007	0	1	KGAF	
CC[C@@H](C)c1cc2c(Cl)c3c(c(O)c2c(=O)n1N)-c1c(O)c2c(c4c1[C@@H](C3)OCO4)O[C@H]1[C@@H](C2=O)[C@@H](O)C=C[C@H]1OC	14294481	LGOPVBMUGSRUOT-CSKWEWBKSA-N	597.020	3.430	0	1	KGAF	in-vitro
CN(C)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCCCOc3ccc4ccc(=O)oc4c3)cn2C)cn1C	28228505	PKYWMIIYXFKNGZ-UHFFFAOYSA-N	576.654	3.202	0	1	KGAF	
Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@H](Cc2ccccc2)C(=O)c2nc3cc(C(=O)O)ccc3o2)c1=O	28265691	WCVIFBQCHLWPOT-JOCHJYFZSA-N	555.522	3.081	0	1	KGAF	
Cc1c(CN(C)C[C@H](O)c2ccc(S(N)(=O)=O)cc2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12	28822554	GKPDRNPEDFPWGR-QFIPXVFZSA-N	589.139	3.305	0	1	KGAF	
CCC/C=C/c1cn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O	29052850	ZQAWEGVAHRMQAY-BQYQJAHWSA-N	522.649	3.346	0	1	KGAF	
CN1CCN(CCC(=O)N[C@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1	73199435	ZYQJYYOVJZQCKZ-BSSANFMVSA-N	529.773	3.476	0	1	KGAF	
CS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1	73220038	WXTUWRZQCBDOEW-UHFFFAOYSA-N	519.631	3.176	0	1	KGAF	
CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(C)cc1)CC3	82201015	MLFWLQQWDPRJHS-HXUWFJFHSA-N	505.619	3.040	0	1	KGAF	
COc1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1	95606290	KIKLUNVCYSNJTN-NUXXNWGHSA-N	842.951	3.261	0	1	KGAF	
CCN[C@H](CN[C@H](CN[C@@H](Cc1ccccc1)CN1CCC[C@H]1CN[C@H](CN[C@H](CN)CO)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1	95606934	DYMQQMWAHKUTPK-CIPLGVTRSA-N	782.087	3.300	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4cncc(Cl)n4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	95608666	YBXDPJWJWYCJNV-GGYSYBLXSA-N	784.436	3.478	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CN(C(=O)Cc2ccccc2)C1	95796738	FOKNZSHLFNLQIL-VWLOTQADSA-N	510.594	3.094	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2	95853117	XJBAVDDPGMDHPR-QJMRKGMQSA-N	585.683	3.476	0	1	KGAF	
NCCCCNC(=O)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1	96286253	IUWPWNVYTHYXHK-HHHXNRCGSA-N	545.684	3.144	0	1	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2	104454760	VADLAZDNRQFWHT-MDZVADFISA-N	593.721	3.479	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	104520517	PDPGYAWUNHKOLD-OZNIXHKMSA-N	565.711	3.382	0	1	KGAF	
NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)nc(Nc1ccc(I)cc1)n2CCCN1CCOCC1	105222625	VQCJMSGRQDZFNZ-QHCPKHFHSA-N	602.477	3.197	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	165629385	HFSJNTOBIJVNPJ-FCEKVYKBSA-N	689.876	3.023	0	1	KGAF	
Cc1nc(-c2cc([C@@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c2nc[nH]c2n1	169703346	HUZVARWZIFWJRG-CQSZACIVSA-N	573.083	3.127	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)NCCCc1ccccc1	253849889	DYQLFOSXHUWNAY-OBSQGUSWSA-N	649.877	3.067	0	1	KGAF	
CC(C)[C@@H](C)[C@@]1(C)C(=O)C[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)C3=CC[C@@]2(C)[C@@H]1C(=O)O	255224060	KTRZOFQWEWCGPB-ODCXEYBOSA-N	650.850	3.310	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@H](O)[C@@H]2[C@H](C)N(C)C)[C@@H]2CC[C@H]3[C@@H](O)[C@@H](N4C[C@@H](C(C)C)C4=O)C[C@@H](OC(C)=O)[C@]3(C)[C@H]21	255233647	MGQIWOYWPIXNAR-GNAZDJCLSA-N	590.802	3.103	0	1	KGAF	
CC(C)CC(=O)O[C@H]1/C=C/C=C\C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C	255286616	ZAVYYYQORHVVFN-YDNIDEMNSA-N	794.935	3.038	0	1	KGAF	
COc1c(Br)c(Br)c(Br)c(Br)c1Cn1c(=O)ccn(CC(=O)O)c1=O	263620896	PNUIJCFYKFVAMT-UHFFFAOYSA-N	605.859	3.202	0	1	KGAF	in-vitro
Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CC(=O)N(C)C	299865575	NWNYWRDIJFONHW-IOWSJCHKSA-N	637.847	3.216	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H]1CCO[C@@H](c2nc(C(=O)NCCc3ccccn3)cs2)C1	473151543	QENSFOMWQHRCHX-KXGBQXKMSA-N	584.787	3.204	0	1	KGAF	
CCOC(=O)c1cc(Br)c2[nH]c(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)nc2c1	586957235	STQPOAYDGKIKNR-UHFFFAOYSA-N	538.420	3.122	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4cc(Cl)ccc4Oc4cc(O)cc(O)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286718	SKDJKXRPUBRSML-NJKJOPCWSA-N	679.030	3.010	0	1	KGAF	
COc1ccc(-c2cccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587307970	PFSTXGBPCSGKIF-XJSBJYOESA-N	628.630	3.313	0	1	KGAF	
CS(=O)(=O)C[C@@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587358902	FSQTZXLCHSHDJU-UPVQGACJSA-N	504.557	3.234	0	1	KGAF	
CCOc1cc([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c(Br)cc1OCC(=O)Nc1ccccc1	963218762	JAEVPIJGNGSNCF-ISJBWFOZSA-N	594.466	3.436	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@H](c2cnc(C(=O)OC)cn2)N1C(C)=O	963319386	YQWXPTXZJFXTCN-NLWFUCQPSA-N	719.729	3.156	0	1	KGAF	
N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C3CC3)c2)cc1	1772608152	OTWRGZQPCXUFQL-DEOSSOPVSA-N	500.555	3.443	0	1	KGAF	
COC1=C(CO)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@@H]5N4[C@@H]3C[C@@H]3CCC4=CC[C@H](C)C[C@@H]4[C@]35O)[C@@H]2[C@H]1CO	2356292812	JJJFWBXEOCXJSH-ORNSQHQOSA-N	563.691	3.465	0	1	KGAF	
CCCCC[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)C1(C)C	2356324745	KDCDMMXOSHLPFR-UBCNBFHYSA-N	598.785	3.225	0	1	KGAF	
COc1cc2cc(c1)N(C)C(=O)C[C@H](O)C(C)=C[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	2356475807	QMNKTIXVKLDROC-KVRKYKLUSA-N	514.619	3.252	0	1	KGAF	
COC(=O)C1=C2CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]2CC[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356517787	USJADHPCIDKVQY-MTPZQJJFSA-N	690.695	3.032	0	1	KGAF	
CCCC[C@H](CCCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@H](O)CCOC[C@H](O)CO)OC(C)=O	2356615995	PCRCNYBALWTCRN-WINAUWCFSA-N	550.774	3.383	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@H]2CC[C@@]34C[C@@]35CC[C@@]3(C)[C@H]([C@H](C)CCC=C(C)CO)[C@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)O[C@H](CO)[C@H](O)[C@H]1O	2356707057	HTFXGXDOSNTRNI-UUSHPWCISA-N	678.904	3.478	0	1	KGAF	
CC=C(C)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](C)C=C(C)C=CCC(C)=CCc1nc(OC)c(OC)c(O)c1C	2356707101	YQOARHMNLCWEPG-XBTHSXNGSA-N	577.715	3.282	0	1	KGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@@H](OS(=O)(=O)O)[C@@]21C	2356833017	IEOSQPSRJLFLLS-KHSHWGDUSA-N	659.842	3.052	0	1	KGAF	
CC=C(CNCC)C(=O)O[C@@H]1Cc2c(c([C@H](C3=CCNC(N)=C3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C@H](N)C=C1	2356833027	JXPKDCJLNFIHTN-VKVNFLKKSA-N	769.896	3.155	0	1	KGAF	
CCn1c(SCC(=O)c2ccc(NC(C)=O)c(OC)c2)nnc1-c1ccc(NS(C)(=O)=O)cc1	6088698	QOBAXTBIPKSPBS-UHFFFAOYSA-N	503.606	3.279	0	3	KGAF	
CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(C(F)(F)F)cc4)nn3C)nc2n(CCC)c1=O	13559732	STYIIISQZSABJE-UHFFFAOYSA-N	517.512	3.307	0	1	KGAF	
Cc1cc2[nH]c(=O)[nH]c2c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12	27197590	OIDYREYLQUGGIX-JDZJFOSVSA-N	658.752	3.429	0	1	KGAF	
COCC(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	27211005	IQDRFVCZZNIOIK-VSGBNLITSA-N	590.124	3.016	0	1	KGAF	
COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc(C(C)(C)NS(C)(=O)=O)cc2)cc1	28527221	YJZFSSJPHRANCE-UHFFFAOYSA-N	553.680	3.154	0	1	KGAF	
COC(=O)c1cc2c(cc1Cl)SC(N(N(C)C)S(=O)(=O)c1ccc(Cl)cc1)=NS2(=O)=O	28814806	QKKVZHCUDWRKGK-UHFFFAOYSA-N	524.429	3.098	0	1	KGAF	
NCCOCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(NC(=O)c2cc3ccccc3s2)CCc2ccccc21	28825176	OLKKHIHOJAUDLW-IPZQJPLYSA-N	614.768	3.308	0	1	KGAF	
CSCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O	28827341	FXGAKFCCNIIEPA-DYESRHJHSA-N	558.655	3.487	0	1	KGAF	
CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	34038780	JHRPAPGABDGYAN-FPOVZHCZSA-N	502.681	3.016	0	1	KGAF	
COc1cc2c(cc1Nc1nc(Nc3cccc4c3C(=O)NC4)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2	40393684	KTQGBACJIGNCAB-UHFFFAOYSA-N	512.574	3.148	0	1	KGAF	
COc1ccc(OC[C@H]2O[C@H](OC)[C@H](Oc3ccc(OC4CCCCC4)cc3)[C@@H](O)[C@@H]2O)cc1OC	49780473	WKPHZOPHWUPEFH-SEFGFODJSA-N	504.576	3.335	0	1	KGAF	
C[C@H](NS(=O)(=O)C(F)(F)F)C1CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC1	64513671	QPJCCKUGCSHYFW-HNNXBMFYSA-N	597.634	3.246	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82236560	LGONEPDQWINGNX-JTHBVZDNSA-N	537.126	3.253	0	1	KGAF	
C/C(=C\[C@@H](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	95563663	FKJPUWHTFMQAOG-KXSJZLMNSA-N	530.658	3.022	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	95710323	MEAWCKNWCJEHCM-DYLHXGEVSA-N	526.659	3.053	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95856827	LZNPRJDEOAAYQM-QZMQVMSPSA-N	550.616	3.323	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	96178792	KSMBSRZMXQIWHU-AXJWQVSHSA-N	835.060	3.340	0	1	KGAF	
CC[C@@]1(C)C(O)=C(C2=NS(=O)(=O)c3c(CN(C)S(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1	100425105	YQMSMQVQNMTCHC-DEOSSOPVSA-N	570.064	3.385	0	1	KGAF	
COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC	104480740	PXSVJUFWRLUXRX-FTJBHMTQSA-N	561.635	3.433	0	1	KGAF	
CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	104497847	MASQXLKRBFRSHY-QKDODKLFSA-N	539.673	3.055	0	1	KGAF	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)OCc2ccccc2)C(C)C)ccc1OC	144467978	ASBKGVWWADMSIU-BJKOFHAPSA-N	513.635	3.476	0	1	KGAF	
Cc1cc(NC(=O)CCCCN)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O	169312355	HNDUFZQTCISTMT-CJQWETNPSA-N	745.943	3.293	0	1	KGAF	
C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	169342343	LTIGQXAZCWNCKZ-GJOXTHTBSA-N	510.606	3.410	0	1	KGAF	
CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2cccc(OC)c2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(C)=C1C2(C)C	169346022	XTPBNGSYKJYAET-IPHAHVJASA-N	867.889	3.122	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@H]3C(=O)N4[C@@H](C(=O)O)C(C)(C)S[C@H]34)cc2)c1OC(C)=O	169371401	VDRLAAGPEBQWFQ-VKVQOJISSA-N	876.894	3.255	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1	222078621	CDXKIMUYPZLAHQ-SANMLTNESA-N	726.777	3.395	0	1	KGAF	
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)cc6o5)ccc4OC)c3o2)cc1	238741358	XKBXVZQCIOLGJN-MEHPCDCNSA-N	728.659	3.213	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)CON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	253694180	ASYDZESOXVSRHJ-UJTAUPIYSA-N	587.673	3.363	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCCC5CCNCC5)CC4)CCC3)CC2)cc1	253704665	PUWISFZBZKJLMA-QRRGNZNSSA-N	711.909	3.498	0	1	KGAF	
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C	255278086	WTZRMMRIVFYQRE-WRRMIIHISA-N	769.026	3.177	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	299818458	GDWNAJGFHLZQOE-MAAWOYHXSA-N	812.018	3.091	0	1	KGAF	
[C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CS2)c1C	473179250	BIXAMJUQSVEREZ-JLMWRMLUSA-N	504.595	3.086	0	1	KGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1	587231148	MDSQURCMHKWDCD-UHFFFAOYSA-N	608.638	3.433	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(O)cc2)(c2ccc(Cl)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287534	YHBFHRIPKDPOCB-QVOCDDILSA-N	649.048	3.199	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccn2-c2ccccc2C(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291066	YBVFEYMUBNPXAS-RHDLFITASA-N	655.578	3.447	0	1	KGAF	
Cc1ccc(C(=O)Oc2cccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587305832	FSGDEQMSMQMISA-YRQNYXDJSA-N	656.640	3.165	0	1	KGAF	
Cc1c([C@@]2(c3cnn(C)c3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc(S(C)(=O)=O)c1C1=CCON1	587845932	CCIYHPPVTXYKFF-CANCMXDXSA-N	577.476	3.441	0	1	KGAF	
CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962660362	HDSJBEHMBUBQAE-WDYNHAJCSA-N	551.665	3.315	0	1	KGAF	
O=C(O)[C@H](C[C@]1(c2ccc(Cl)cc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21)NCCCn1ccnc1	963684304	CQKOPYBTRVACRC-YUAOJYLXSA-N	646.144	3.335	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CN1	1772598253	MTRVVVZWNCZPGY-PDIWNELESA-N	512.969	3.205	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCc2ccccc2CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	1772621116	RGMOACDBUCYVNU-NPLHHVMXSA-N	520.718	3.260	0	1	KGAF	
CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1	1857628438	YCYCBCSJYGZXLL-YITVLOKLSA-N	754.907	3.446	0	1	KGAF	
CC[C@@H](C)[C@H](C(=O)O)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C	1911580163	MFLOERPGEKLIJM-SUVFMKHISA-N	677.887	3.319	0	1	KGAF	
CC1=C2C3=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	2356448566	HPXJKBOFCYGEHB-IZFNOFJVSA-N	748.951	3.441	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@@]34CCC[C@]5(CC=C3[C@@H]2C1)[C@]4(C)CC[C@@H]1[C@@](C)(CO)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)C[C@]15C	2356514534	ICKGIMYSZJROAW-KNWONNSQSA-N	662.861	3.147	0	1	KGAF	
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(CO)C(=CC[C@@H]4[C@]5(C)CC[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1	2356619841	VNYJXEZBENRFLV-DINOTZRMSA-N	714.915	3.292	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	66156743	BUMIYGCBXGWVRL-BALWLHIASA-N	617.746	3.037	0	3	KGAF	
O=C(NCCN1CCOCC1)[C@H](C1CCCCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1	787095	QCRFKTRCGSBAKK-VPUSJEBWSA-N	569.102	3.449	0	1	KGAF	
COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c1C	3834136	XASLMEPRPDINAK-QFIPXVFZSA-N	500.665	3.053	0	1	KGAF	
Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NS(=O)(=O)C(C)C)c3)CC2)cc1	13703816	ZMFVNZUAHQQACM-UHFFFAOYSA-N	508.710	3.026	0	1	KGAF	
COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(Cl)cc2)cc1	27109315	DTIGTHXBZCFSQT-GOTSBHOMSA-N	520.007	3.429	0	1	KGAF	
CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1OC	27329944	DQCYYWKVEFPNIO-XZOQPEGZSA-N	511.619	3.159	0	1	KGAF	
COc1ccccc1N1CCN(CCCN2C(=O)CSc3c(OC[C@H](O)CNC(C)(C)C)cccc32)CC1	27524065	UORFXDKDNXZABJ-JOCHJYFZSA-N	542.746	3.474	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C	27552162	BTSNEWNEOLLQIV-IJLINHMISA-N	660.812	3.498	0	1	KGAF	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1CO[N+](=O)[O-]	27765100	WCHMGMWCCSRSHW-DEKQUFKTSA-N	539.581	3.131	0	1	KGAF	
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCCN1C(=O)c2ccccc2C1=O	28012826	GLKZCTNWPJZDNQ-UHFFFAOYSA-N	505.575	3.484	0	1	KGAF	
CCC(=O)N[C@@H](CC(=O)Nc1ccc(Br)cn1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1	28352819	UPXLONKNQSXTAQ-IBGZPJMESA-N	574.457	3.021	0	1	KGAF	
NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cccnc3N3CCOCC3)cc1-2	45336594	IGRCHSUORINQGN-UHFFFAOYSA-N	512.545	3.360	0	1	KGAF	
COc1ccc2c(c1)OCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O	49694979	QXISVZASIYAIRQ-HSAOYSSLSA-N	604.722	3.099	0	1	KGAF	
CON(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(F)cc1	49723362	RCEUHCCIIFBIGA-NIDMRMLBSA-N	612.743	3.417	0	1	KGAF	
CN(Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2C)C[C@H](O)c1cccnc1	49775716	WZLIAUBDYAQYOL-VWLOTQADSA-N	546.027	3.122	0	1	KGAF	
COc1cc(-c2nc(NCc3ccccc3)ncc2C(=O)N2CCN(C(C)=O)CC2)cc(OC)c1OC	82216689	KPHXZIFELXYESP-UHFFFAOYSA-N	505.575	3.086	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95847203	AIXLPKOKBZXXLV-GAKIBJFNSA-N	509.603	3.116	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccc1)O2	95849525	JENOGFBOWXPVOQ-MVYHEMRASA-N	556.685	3.444	0	1	KGAF	
CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO	95898986	NYUANTAUILYKHE-WWMYMODYSA-N	503.562	3.456	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1	95901332	XQIKAWRGYKBNCI-IXMDGTTKSA-N	540.613	3.370	0	1	KGAF	
NC(=O)O[C@@]12CC3C[C@@H](C1)[C@@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2	100628269	ZITGSFMQLULKNE-QJWFFNIFSA-N	635.791	3.406	0	1	KGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)[C@@H](OC(=O)C(C)C)[C@@]34O[C@@]2(O)[C@]1(C)[C@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]41	103625894	BMOKIURQDMYBJC-HZCSBHPTSA-N	632.703	3.227	0	1	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	104429121	ODNWLFQJWFMTJZ-HHHXNRCGSA-N	582.790	3.234	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)C(=O)c1ccccc1	104503788	QZKXMTYYZDMHSJ-FRXPANAUSA-N	557.691	3.097	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104607201	USGDJBGBUFXYIO-WSHBGFIESA-N	548.636	3.232	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCOc3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626677	FJHXUFYJIJDQCC-IZLXSDGUSA-N	545.636	3.149	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	164903051	TVMOYHBXKRLRAL-TWJOJJKGSA-N	659.850	3.396	0	1	KGAF	
COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccc(C=O)cc4)nn3)cc1)CC2	169340290	ZSGFYZAOHNCCRX-UHFFFAOYSA-N	534.594	3.423	0	1	KGAF	
COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)NOCC2CC2)[C@H]3c2ccccc2)cc1	254153214	VTPOYRYYQYJPIX-LCAUASQNSA-N	547.604	3.420	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2C[C@H]3CC[C@@]45O[C@@]46CC=C(C4=CC(=O)OC4)[C@@]6(C)CC[C@H]5[C@@]3(C)C[C@H]2O)O[C@H](C)[C@@H]1O	255202863	COMUMBIXXZCZOT-OALMLAEOSA-N	530.658	3.191	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@](O)([C@H](C)O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1	255271298	UFUILWBFXAJLPX-ZTQYGXPHSA-N	935.114	3.063	0	1	KGAF	
CC[C@@H](NC(=O)N(C)C)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	261072784	AKBJXQNRSUTPPR-LKUPVBHCSA-N	535.615	3.470	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC)OCC	299886675	XPEUQJYNKGSYBI-ZHHKINOHSA-N	504.605	3.342	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Br)cnc4[nH]3)cccc12	586939095	ZXLGSGMAKGYEAL-KRWDZBQOSA-N	559.494	3.222	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2nc(Br)c[nH]c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587202986	CXOGJSOGTUNFQE-WXQIDZRNSA-N	612.485	3.089	0	1	KGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CNC(=O)CNC(=O)OCc3ccccc3)nc1-2	587227724	UENFVTRTJCNMKN-UHFFFAOYSA-N	580.584	3.028	0	1	KGAF	
COC(=O)Nc1ccc(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cn1	587245435	RXRYJTKIZQKUJD-UHFFFAOYSA-N	533.570	3.402	0	1	KGAF	
CCOC(=O)[C@H](CC)[C@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291008	XPQFRRMGQPMDEA-AXRBTXTKSA-N	704.647	3.400	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCc1ccc(F)cc1	587292992	JEFPUVIAOHTRBY-BGQHGEOJSA-N	676.646	3.364	0	1	KGAF	
CCCC[C@@H]1Cc2ccccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587312094	JLNGTUISGPZFNX-OMVQMVSXSA-N	604.652	3.154	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1ccccc1OCCCCN(C)C	961949173	ILRARMNXEZWPLQ-GSBZAIBZSA-N	572.706	3.188	0	1	KGAF	
COc1ccc2nc(NC(=O)CN3CCN(CCN4C(=O)c5cccc6cccc(c56)C4=O)CC3)sc2c1	1857605428	MVALSTNLELGDMR-UHFFFAOYSA-N	529.622	3.310	0	1	KGAF	
C/C(=C/C=C\C=C\[C@H](C)C(=O)O)NC(=O)C[C@H](O)/C(C)=C\C=C\C=C(C)\C=C\C=C/C=C/CNC(=O)[C@@H](CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857609856	QJHRJCZWJZGLQY-UMOCCNBYSA-N	742.907	3.055	0	1	KGAF	
Cn1cc(C(=O)N2CCN(Cc3c(-c4ccc(Cl)cc4Cl)nc4ccc(NS(C)(=O)=O)cn34)CC2)cn1	1857656117	QXZZCTDGRVFRQY-UHFFFAOYSA-N	562.483	3.371	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O	2356478968	ZBSVQPVKCVFMBL-HSADJLJPSA-N	587.721	3.329	0	1	KGAF	
CNCN[C@H](CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](CC(Cc4ccncc4)=C(CCCO)[C@@H]3C(=O)O2)CC2CCC(CC2)C12CCCC2)C(=O)N[C@H](O)C(=O)O)C(=O)O	2356531755	LOIBHCMVSZSFLB-GHSNHDSMSA-N	826.026	3.016	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc(n2)[C@@H]2C[C@@]3(OC)[C@@H](NC(=O)N3C)N2C(=O)c2csc1n2	2356594723	ZMCZEOONQQHJQK-RHWZZNCSSA-N	628.737	3.129	0	1	KGAF	
OC[C@H]1O[C@H](Oc2ccc([C@H]3Oc4cc(C=Cc5ccc(O)cc5)cc(O)c4[C@@H]3c3cc(O)cc(O)c3)cc2)[C@@H](O)[C@H](O)[C@H]1O	2356614355	QSENDESKKUIXHU-XYLJKNCASA-N	616.619	3.124	0	1	KGAF	
CC=C(C)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](C)C=C(C)C=CCC(C)=CCc1nc(OC)cc(O)c1C	2356730661	YOABQWAFUPWWEW-IPRUCUNYSA-N	547.689	3.273	0	1	KGAF	
CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C(Cc4c(CO)ccc5c4C=CN[C@H]5N)=CN=C3C2)c1	2356810207	AXFQNMKNNVHYQS-JPHOQXHRSA-N	602.732	3.337	0	1	KGAF	
C[C@H](CCC[C@@H](CO)COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356830975	JKQSSLFLFNUUNX-OKDPQYBESA-N	532.740	3.182	0	1	KGAF	
Nc1ccc([C@H](O)[C@H](CO)Oc2ccc(-c3cc(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@@]6(O)[C@H]([C@H]7CNCN7)C(Cc7cccc(O)c7)=C[C@@]5(O)[C@H]6O)cc4o3)cc2)[nH]1	2356868538	XCYGFRCDVSLRLR-KIBOXXPVSA-N	991.016	3.138	0	1	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)(C)C)O[C@@H]2C	199748855	SZTCRPXGJKLKQA-RSKXWFEESA-N	572.699	3.220	0	3	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@H]2CC(C)C)cc1	787163	PMOBZLNSUXPDHU-NOZRDPDXSA-N	543.064	3.347	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)O2)c(=O)[nH]c1=O	26183205	AZWOZRYKHAVSSV-QAZOJZNXSA-N	533.518	3.356	0	1	KGAF	
CC(C)NC[C@@H](O)COc1ccc(NC(=O)CCCCC(=O)Nc2ccc(OC[C@H](O)CNC(C)C)cc2)cc1	27850011	DTUNHTQJTNZCHC-CLJLJLNGSA-N	558.720	3.300	0	1	KGAF	
CCC[C@@H](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)N[C@H](C)CC	28385151	QUYMXKYHCFJIIB-ZTNPHTMLSA-N	695.906	3.082	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(N3c4ccc(Cl)cc4CNS3(=O)=O)CC2)C1	28572317	XLBFTGSAZVJCHG-XMMPIXPASA-N	703.209	3.220	0	1	KGAF	
C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1)c1ccc(CCCCCCN)cc1	29220131	UQPDTGRTZCKUEQ-MHZHKKNFSA-N	573.823	3.029	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)OC)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	29482774	XPMUSERRTLKCQV-DQEYMECFSA-N	613.708	3.406	0	1	KGAF	
COc1ccc(CNC(=O)N[C@@H]2CCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)cc1	45194025	NMGRMRHTYBCNKA-GOSISDBHSA-N	508.579	3.333	0	1	KGAF	
CCCCC[C@@H]1OC(=O)C(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](COCc2ccccc2)C(=O)C(=O)NCC(=O)OC)=C[C@@H]1C	49778017	BWKIVUQLJBPTNN-HPEBZSCQSA-N	655.789	3.070	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	82198470	MCMXRSQXGBISAF-BAGOZOHOSA-N	525.646	3.327	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95598886	BUDNDDODQLXQHW-DGUDUIIESA-N	599.710	3.405	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95602342	FKJHQXRSTKRGFV-FONBTEPMSA-N	649.763	3.105	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95715574	YHBHFYCRYPGHOF-PMAPCBKXSA-N	507.628	3.311	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95861017	BXGPGKFCBHJKLK-ISCCLHIJSA-N	538.670	3.235	0	1	KGAF	
O=C(O)C[C@@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=CC[C@@H](O)CN3)c2)CC1)c1cnc2ccccc2c1	100057646	KLOOZQSECCCWDS-AOYPEHQESA-N	543.624	3.027	0	1	KGAF	
COc1ccc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c(OC)c1	104487134	KARPFKPKPJKKAU-SVBPBHIXSA-N	545.636	3.279	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2O[C@@]12CCNC2	220139462	SQLBMJAHKLVVEE-VVTZZXDESA-N	567.484	3.361	0	1	KGAF	
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(F)c(F)cc12	221075262	VQEGFXQMFKVRFW-NVHWNKAKSA-N	536.019	3.228	0	1	KGAF	
C/C(=C/C=C\C[C@H](O)C[C@@H]1CCC[C@H]2O[C@@](O)(CC[C@@H]3CC[C@H](O3)C(=O)O1)[C@H](O)[C@@H](O)[C@@H]2C)C/C=C\C=C/CCO	255221136	JJIXDMGVTIOVNJ-IDHVWKGYSA-N	578.743	3.384	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccnc(N)c7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586911887	MUKNCUJXKSSKFL-WQQBWVMKSA-N	584.758	3.445	0	1	KGAF	
Cc1cc(Cl)cc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)nc12	587287565	YOXSZEBTSCWXIF-CCWOLWBXSA-N	622.026	3.147	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC	587732880	KTDBMOGNOVLYFV-DAOPMYJZSA-N	535.345	3.370	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2cccc(Br)c2N)cc1	587937659	UTWRREQUXRYQLY-DWMAAXGWSA-N	757.495	3.240	0	1	KGAF	
COc1c(NC(=O)C(=O)c2ccc(OCCN(CC(=O)O)CC(=O)O)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O	653745129	KPKQLGCKIABZDW-UHFFFAOYSA-N	629.688	3.189	0	1	KGAF	
CCOC(=O)[C@@H]1[C@H](c2cc3ccccc3[nH]2)N[C@@H](c2cc3ccccc3[nH]2)[C@@H](C(=O)OCC)S1(=O)=O	653795625	GSYGVWVLIVFISX-ZJZGAYNASA-N	509.584	3.313	0	1	KGAF	
O=C(NCCCn1ccnc1)c1cc([C@]2(c3ccccc3)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c[nH]1	963703696	MRJGUPFYPLVDHS-QOVAEWSBSA-N	632.721	3.355	0	1	KGAF	
CNC(=O)[C@@H]1c2nc(C3CCC(NC(=O)COC)CC3)nc(-c3ccc(F)cc3OC3CC3)c2N[C@H]1C	1772643197	HAALYNAEANYYCT-HIGDCYEASA-N	511.598	3.256	0	1	KGAF	
COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCN(S(C)(=O)=O)CC4)cc3n2)cc1Cl	1857620341	DXCNUEDROHIJIW-UHFFFAOYSA-N	522.071	3.075	0	1	KGAF	
CS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1	1857640874	GIRFLANIOVOTNP-UHFFFAOYSA-N	505.522	3.201	0	1	KGAF	
COc1ncc(-c2ccc3nc[nH]c(=NCCCN4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857642806	AVNFHIVBLGHSMM-UHFFFAOYSA-N	570.622	3.336	0	1	KGAF	
O=C1C[C@H](N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@@H]3CCC(F)(F)C3)[nH]2)CN1c1ccccn1	1857653263	JXQUUPVCXHTUAY-KGLIPLIRSA-N	520.466	3.008	0	1	KGAF	
COC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccc(OC)c(Cl)c1)NC(=O)C=CC[C@@H]1O[C@H](c2ccccc2)[C@H](O)[C@@H]1C	2356316304	UDONTJXRCICYGH-UNMDATISSA-N	573.086	3.385	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C	2356374903	JMMKFLCVYVBTCD-NZUWZFMJSA-N	617.791	3.028	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c(cc(O[C@@H]4O[C@]5(C=CN[C@H](N)[C@@H]5OC(=O)CC(=O)O)[C@H](O)[C@H](O)[C@@H]4O)cc3-c3c[nH]c4ccccc34)O[C@@H](Cc3ccccc3)[C@@H]21	2356380299	ZRIURINRHDAFDD-ZZHJNLCOSA-N	821.836	3.418	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCCC(=O)O)c(=O)cc1[C@H](NC(C)=O)CC2	2356423636	IOXSYZRUZRGVNA-GGAORHGYSA-N	601.722	3.378	0	1	KGAF	
CCCCCC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@H]1OC(=O)[C@@H](C)CC	2356428415	KUQHIFVAWNVHTI-ZIKGBRDPSA-N	534.606	3.092	0	1	KGAF	
CN[C@H](C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C	2356437198	KMULXIYSBJRYMS-UNFRKHOWSA-N	573.823	3.086	0	1	KGAF	
CC=C(C)[C@]1(OCCC=CC=CCC(C)=CCc2nc(OC)c(OC)c(O)c2C)O[C@H](CO)[C@](C)(O)[C@H](O)[C@@]1(C)O	2356506526	MCBNRDVDSRLJAF-CSZQVFGISA-N	577.715	3.427	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn([C@]34C[C@@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc23)NC1=O	2356657191	XGDLDPOMNWGMAL-LNTRFZQMSA-N	630.749	3.050	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCN1C)C(=O)N[C@H](C(=O)[C@H](O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C	2356714805	KCPIHEYQIBMMLE-ULWUAMHCSA-N	685.888	3.354	0	1	KGAF	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@H](CCO)C[C@H](C)[C@@H](O)C=CC(C)=C[C@@H]1C	2356721690	MAIAZYOVLDFHJR-XSPVZRFISA-N	569.780	3.044	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@@H]2N[C@H](C)CC[C@]2(CC(=O)O)CC2=C[C](N)NC=C2)c1O	2356831922	AFGUUHCFDWANAX-XSMNNYFVSA-N	739.887	3.489	0	1	KGAF	
O=C(C=Cc1ccc(O)c(CC2=NCN=C2)c1)N1c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@@H](C3(c4ccccc4)CCCCC3)C=C[C@@]21C(=O)O	2356860161	UCKCNKIOXBMLTN-IBNPJTQGSA-N	779.843	3.357	0	1	KGAF	
CS(=O)(=O)NC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1	13802547	CQARNQWLMLZWRS-MHZLTWQESA-N	521.691	3.026	0	1	KGAF	
N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccc(Cl)cc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1	26501060	MUGUPBQORMXUFS-RZDMPUFOSA-N	678.259	3.374	0	1	KGAF	
CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@H](C(=O)O)C2CCCCC2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	29545172	RRGYQZSBDNWDJM-YZNIXAGQSA-N	680.755	3.180	0	1	KGAF	
CC[C@@H](C)CNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C(=O)COc1ccccc1)[C@H](O)C(=O)O)C(C)C	36188240	PSWWSKOMFPZUDY-CKUQCPMJSA-N	590.758	3.337	0	1	KGAF	
CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O	42835618	IUQURQCHOSRPJM-UHFFFAOYSA-N	553.667	3.094	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC	43200283	RZKGYUBITDXCBT-GLDPYIMESA-N	505.575	3.029	0	1	KGAF	
O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21	71318625	IYOWHFAECQXBOU-FQEVSTJZSA-N	539.585	3.392	0	1	KGAF	
CCCS(=O)(=O)[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@](NC(C)=O)([C@@H](C)CC)C2=O)C1	82139914	KKMCDUNMVHVGEW-IQKAAWDYSA-N	704.881	3.063	0	1	KGAF	
CCC[C@@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1	82201471	JTCAEAPMWSABAB-QUCCMNQESA-N	505.619	3.008	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@@H](NC[C@@](O)(Cn4cncn4)c4ccc(F)cc4)C3)c(F)cc2c1=O	84707179	JFVJHFHNKNJQPT-KWMCUTETSA-N	585.011	3.314	0	1	KGAF	
CCN(C)c1nc2ccc(C(=O)N(CCN3CCOCC3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1	84728311	WCLGDMOUQNNCRI-WUFINQPMSA-N	636.775	3.413	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O)[C@H](CC(=O)O)Cc1ccnc(N)c1	85596598	LUDNGCUFGCJAIQ-VYTBTSRTSA-N	655.745	3.317	0	1	KGAF	biogenic,in-vitro
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)Cc2cccnc2)[C@H](C)CO3)c1	95680041	HLKYTMHMHHNIED-QLVXXPONSA-N	610.733	3.466	0	1	KGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	95733708	DLWWRBINVHEARI-RRQZXNHTSA-N	504.587	3.145	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)C(=O)NC1CCCCC1	95833708	ZIJFJOAGUVTJFO-IXFSTUDKSA-N	500.640	3.229	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1c(C)noc1C)CC31CN(CC2CCOCC2)C1	95867530	VHGYWENKJQVQTR-QFIPXVFZSA-N	509.607	3.342	0	1	KGAF	
CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)c1ccc(F)cc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95868660	SUCMGFGDYWNDTQ-JOCHJYFZSA-N	515.607	3.188	0	1	KGAF	
CCCCOc1ccccc1N1CCN(CCc2nnnn2[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	137273298	GICZWFIJPXMIRN-KPURRNSFSA-N	581.672	3.235	0	1	KGAF	
COc1ccc2ncc(F)c(C[C@@H](F)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149168756	ZFUZSVJLUSECGZ-LSCLNCKRSA-N	511.529	3.256	0	1	KGAF	
O=C(OCc1ccccc1)[C@@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]2(CCO2)[C@@H]1O)Oc1ccccc1)c1ccccc1	150602910	PTRHBEBJISUHFP-IZGOAXFNSA-N	649.593	3.232	0	1	KGAF	
CON1C(=O)[C@@]2(C[C@@H]3N=C([C@](C)(O)C[C@@H](C)[C@@]45ON4[C@H]4C[C@@]6(C(=O)N(OC)c7ccccc76)[C@H]6C[C@@H]5[C@@H]4CO6)[C@@H]4C[C@H]2OC[C@H]34)c2ccccc21	169310190	QNSZKXIWPRPXNZ-CPYLQPPWSA-N	696.801	3.455	0	1	KGAF	
Cc1nc(-c2cc([C@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c2nc[nH]c2n1	169703347	HUZVARWZIFWJRG-AWEZNQCLSA-N	573.083	3.127	0	1	KGAF	
CN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	195379169	UVGGPIRYERVAFM-RTTLUFELSA-N	535.472	3.093	0	1	KGAF	
COC1(OC)C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@H]2S(=O)(=O)c1ccccc1	195478240	MAUOGJCYMNQDCN-ZJSPYRCASA-N	555.674	3.091	0	1	KGAF	
CC[C@H]1OC(=O)C(C)=C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C	253708258	UGYMIFXFRCMDEP-QJGROEINSA-N	596.762	3.219	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(C=C(C)[C@H]1O)O4)C2(C)C	255264430	SGHJCMUYYQZTBA-GOJWUAEXSA-N	532.630	3.074	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NCCC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O	299810473	YWNFSSLUXRHEJU-WZXYYOSLSA-N	805.104	3.221	0	1	KGAF	
CCCCCC(=O)O[C@@H]1[C@@H](CSCCNC(=S)NCCN(CCN)CCN)O[C@H](OC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC	299829353	TYKDTFYUYACZIR-UKLTUOPVSA-N	736.055	3.251	0	1	KGAF	
COc1cc2c(cc1Nc1ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]1)CCN(C(=O)CO)CC2	473134265	GYUJZBRIDJQKEL-UHFFFAOYSA-N	560.076	3.149	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2nc4c(s2)C[C@@H](c2ccccc2)CC4)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587319715	NQZFFUPYTQIQJT-NVPGNNAISA-N	659.713	3.366	0	1	KGAF	
Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC(Nc4nn[nH]n4)CC3)nc(N)n2)C(F)(F)F)n1	653799712	YGAPDOLEPSLUJJ-LJQANCHMSA-N	549.949	3.483	0	1	KGAF	
O=C(O)CC[C@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963200599	FEHGWAPRTJWJGB-QYWGDWMGSA-N	530.425	3.314	0	1	KGAF	
COC(=O)c1ccc2c([C@@]3(C)N[C@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)Cc4ccccc43)c[nH]c2c1	963707663	ZZXGGSNVKFSZEV-JCGRVDTESA-N	527.577	3.250	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COCc3cn(-c4ccccc4)nn3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	1857576910	QCUWUNJGOBRSNH-DWIIFVDBSA-N	892.145	3.439	0	1	KGAF	
O=C(CC12CC3CC(CC(C3)C1)C2)NCCCOCCOCCOCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1857589949	QZXOBLQTDLMPBV-QQWOVLQTSA-N	652.789	3.052	0	1	KGAF	
Cn1cnc(-c2cnc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)c1	1857763139	XJIIVPVOGYFVME-UYAOXDASSA-N	521.471	3.040	0	1	KGAF	
COc1cc([C@@H]2OC[C@@H](Cc3ccc(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)[C@@H]2COC(C)=O)ccc1OC(C)=O	2356424293	MQYUPFADGZFBJL-LWMNVZSOSA-N	774.769	3.201	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6cccs6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]12	2356459557	REILDYBHTSSVQM-XUYOVJHESA-N	670.795	3.111	0	1	KGAF	
CC[C@H](C)CCCCCC[C@@H]1CC(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)O1	2356587634	RLVTUVFCUNTCND-FRPPHPQWSA-N	993.298	3.273	0	1	KGAF	
CC(C)CCC(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)[C@H](C)OC(=O)[C@@H]1CCC(C)C	2356597873	WYUGOGXYPNANHL-LLMXECCDSA-N	548.633	3.336	0	1	KGAF	
CCOC(=O)CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1	26672475	OBDCVYACZSZHHK-XGFVCYCPSA-N	732.923	3.493	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)OCc4cccc(CCC(=O)OC(C)(C)C)c4O3)O2)c(=O)[nH]c1=O	26734583	GBAQJROIWBIAHA-UFDZCIMESA-N	520.475	3.307	0	1	KGAF	
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(NC(=O)[C@@H](SC(C)=O)C(C)C)CCCC1	27555927	LCUKFQPYRXXJCJ-VXKWHMMOSA-N	501.649	3.492	0	1	KGAF	
CC(C)[C@H](NC(=O)CN(Cc1ccccc1)CC(O)CN(CC(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C)Cc1ccccc1)C(=O)NC(C)(C)C	27619026	IIFHUAQGFDZXJL-PXLJZGITSA-N	694.962	3.463	0	1	KGAF	
Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@@H]1CC(O)=NS1(=O)=O	28977693	WKMAICJDDONBOR-MGONOCMRSA-N	706.840	3.388	0	1	KGAF	
C[C@@H]1C[C@@]2(N=CCS2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1	42803994	DONIPVCAKBPJLH-IGACXKNBSA-N	587.735	3.154	0	1	KGAF	
CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2c1=O	42891000	ZRFHPQJKWGDUBG-UHFFFAOYSA-N	540.624	3.179	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2nc(NS(=O)(=O)c3ccc(C)cc3)nc(-c3ccc4c(c3)OCO4)n2)cc1	82158068	KEQNMRDSNKOTGL-UHFFFAOYSA-N	539.595	3.486	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2	82166790	IFGFKWRDAQDDPB-ICTDUYRTSA-N	520.674	3.425	0	1	KGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(OC)c1)CC3	82196439	KXVIKFSLVJAMFM-KRWDZBQOSA-N	517.586	3.354	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1	82236402	HILIHQLVMDWEOY-LOSJGSFVSA-N	526.703	3.219	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C[C@H](N)C(=O)O)cc1Br)=NO2	85648024	RPGUXLHCNCEFRX-OSGPJOMKSA-N	761.056	3.472	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	95596465	APGQPPIXNOCMOK-MKPDMIMOSA-N	582.698	3.470	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCC(=O)O)c2ccccc12)NC(=O)C[C@H]1NC(=O)[C@H]2C3CCC(CC3)N2C1=O	95609843	HLIHPODCOYBKPV-MHRVQDHVSA-N	788.902	3.218	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95781840	MWCVFAIKIBHHKS-HQWTYURQSA-N	643.719	3.134	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@H](C)CO)C2=O	95833511	VLURIVICUIVDNA-GLDPYIMESA-N	526.634	3.267	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2	95889355	JBTIQANUJJTSSX-AVCGJXAMSA-N	515.994	3.012	0	1	KGAF	
Oc1ccc([C@H]2Oc3c(c(O)cc4c3[C@@H]3c5c(O)cc(O)cc5O[C@@](c5ccc(O)cc5)(O4)[C@H]3O)C[C@H]2O)cc1	100822311	LQRHGTVFFPMWCG-VPSYQHLMSA-N	544.512	3.382	0	1	KGAF	endogenous,in-man
Cc1ccccc1C[C@H](NC(=O)c1cccnc1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1	148972337	QBJVVXFVLNRMMD-JDXGNMNLSA-N	609.793	3.308	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(C(F)(F)F)cn2)C1	150149946	RGQLEFJMFCNANW-YOTNXROXSA-N	508.585	3.232	0	1	KGAF	
COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1	169294147	NBJXNCDEKOQBAB-WHFUDELMSA-N	573.646	3.073	0	1	KGAF	
COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1	169294186	NAPLNGNPLSAFBD-FLJAKPBNSA-N	573.646	3.408	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1CC[C@H]2CCC[C@@H]12)C(=O)N[C@@H](CC(C)C)C(=O)O	169297220	UJSOJPDHNUFLSP-CBBICQBISA-N	783.024	3.387	0	1	KGAF	
CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)sc4c3)cc2)C1	222080575	FKJUBJUFAXWLKR-RUZDIDTESA-N	710.778	3.250	0	1	KGAF	
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1	253646332	NDMPLJNOPCLANR-UXYLOYLBSA-N	768.952	3.420	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)C=CC[C@@H](C(=O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	253693423	WSQJOXJJQYZKMK-FMLUMDQDSA-N	590.673	3.341	0	1	KGAF	
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	255273506	VPUNMTHWNSJUOG-QJGGEYRBSA-N	534.690	3.110	0	1	KGAF	
CC[C@H]1OC(=O)C(C)=C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O	299807525	NAFRLZBEICCREC-WIEARIMVSA-N	657.890	3.067	0	1	KGAF	
O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(c3Cl)OCCO4)(CC1)CO2	299852264	POUMCORFTFFNKU-RCSZBHJWSA-N	527.980	3.423	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1	299881255	NRECQANAGCRJLV-PZUNEJSGSA-N	521.639	3.462	0	1	KGAF	
COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(cc5OC)OCC(=O)N6)(CC3)CO4)c2n1	473090869	PZPYGDHAVJGCFZ-UHFFFAOYSA-N	523.565	3.316	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(CN3CCOCC3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203616	FVCVZIGQFHNGKE-WVYXNTRSSA-N	630.746	3.417	0	1	KGAF	
CCOc1cc(Br)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCC	587281859	GHLRRHDNZDOTOD-RHDLFITASA-N	689.508	3.197	0	1	KGAF	
Cc1cc(Cl)cc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)nc12	587287568	YOXSZEBTSCWXIF-SGKPZXNSSA-N	622.026	3.147	0	1	KGAF	
CCOC(=O)c1[nH]c2ccc(Br)cc2c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287594	VIQFHFIEDNKIPG-GHGRPAEBSA-N	712.502	3.058	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC(=O)c1ccccc1F	587293542	JJYULIJTBDIPMN-YRQNYXDJSA-N	690.629	3.004	0	1	KGAF	
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C[C@H]1CCCCO[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O1	95861225	LTGDTYHJVMKPBL-GRSOWLQASA-N	534.742	3.324	0	1	KGAF	
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CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CCC[C@@H]1C(N)=O)[C@H](C)CC	96300176	SGDAUSXMFBMTLE-BUVIMXIPSA-N	735.883	3.117	0	1	KGAF	
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CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	165735990	OSDNRLKZIJLFOZ-XIFFEERXSA-N	688.870	3.220	0	1	KGAF	
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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]1CC[C@H]1[C@@]2(CO)C[C@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@@]21C	255243901	NENXDBUIEMAXCI-MWAYFJCSSA-N	638.883	3.297	0	1	KGAF	
CC[C@@H]1C(=O)O[C@@H](C(C)C)[C@H](C)/C=C/C=C/C=C/C=C/C=C/[C@H](O)[C@@H](C(=O)O)[C@@H](O)C[C@@H](O)CCC[C@@H](O)C[C@@H](O)C[C@H]1O	255288082	ZYNGNOXPNFIDND-HRTVJDDFSA-N	622.796	3.218	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(Br)c4[nH]3)cccc12	586934691	IANXOMARCNMHOK-KRWDZBQOSA-N	516.421	3.440	0	1	KGAF	
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COc1ccc(C=O)cc1COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587304977	CGBJMKJBGMHCMC-ZDRCRRGJSA-N	716.692	3.046	0	1	KGAF	
COc1cc(OCc2ccccc2)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587305937	GTMOMCDKACSVIY-QPBKTWBUSA-N	688.682	3.233	0	1	KGAF	
CC(C)=CCC[C@H](C)C[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310789	LUHPNKGJJNFMPR-PUUHUAEZSA-N	570.635	3.037	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1sc(N2CCOCC2)nc1-c1ccccc1	962040947	DCLCBPCNZKBXIA-TWLDFKIOSA-N	625.751	3.428	0	1	KGAF	
C[C@]1(c2ccc(Br)cc2S(C)(=O)=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963668822	SDIZJMDQAGIXSW-WCYRKSIYSA-N	587.492	3.148	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=O)[C@H](OC)[C@@H](O[C@@H]2C[C@@H]3C[C@H](OC(=O)CCC)[C@]4(O)C(=O)O[C@@H](C[C@H](O)[C@@H]5C[C@H](C)[C@H](CC=CC=C[C@H](C)C[C@H](C2)O3)O5)[C@H]4O)O[C@@H]1C	1857743635	KIWWVCGNBUPTFW-AJIRWLIUSA-N	794.932	3.166	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C5=C(CC[C@@H]43)[C@H]3CC(C)(C)CC[C@]3(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC5)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	2356405731	CESLMJOIHBNCGO-OKMLAUFFSA-N	750.967	3.098	0	1	KGAF	
COc1cc(CC[C@@H](O)C[C@@H](CCc2ccc(O)c(OC3CCCC3)c2)OCO)cc(OCO)c1O	2356535047	MVUWODIPFAXNLW-IFMALSPDSA-N	506.592	3.408	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)OC=O)NC1=O	2356553469	AYONPOKGXKLEQQ-SULWUSGFSA-N	823.011	3.412	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(=O)C=Cc1ccccc1	2356641673	YHGLHXPODFITQU-LYAFBICHSA-N	692.714	3.151	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O	2356674031	ZSGIZQTTWRMUOQ-LHDRRCOKSA-N	795.020	3.135	0	1	KGAF	
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@@H](C4(c5ccccc5O)CCCCC4)C=C[C@]32C(=O)O)ccc1O	2356779574	AVRNIQRPMIFZEB-KXUFDXAQSA-N	839.895	3.234	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](C2=C(CC(=O)N3CC(CNC)C3)CNC(N)=C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356827305	HPLFIIDBUIWYIH-YEBBBOQJSA-N	600.716	3.079	0	1	KGAF	
Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@]2(O)CO)c1	2356870204	XOIXRLGXCRKHRA-BWUHVNABSA-N	740.718	3.436	0	1	KGAF	
C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	17544971	DRTIOHBSDMHXQC-IRXDYDNUSA-N	567.684	3.005	0	3	KGAF	
O=C(O[C@@H]1C[C@](OCCCc2ccc(Cl)cc2)(C(=O)O)C[C@@H](O)[C@H]1O)c1snnc1-c1ccccc1	3945302	WJKBWVYTVHLQSX-JDFHOKRYSA-N	533.002	3.372	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	4313586	APGQPSDEXFBANH-AHKZPQOWSA-N	546.624	3.006	0	1	KGAF	
O=S(=O)(c1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4c(F)cccc4Cl)c3n2)CC1	15987553	MOHQKAVRFFFXDN-UHFFFAOYSA-N	502.959	3.336	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@@H]2CC(=O)N2CCCC2)cc1	26175485	JNJKQEYKUFZSKV-DEOSSOPVSA-N	597.141	3.041	0	1	KGAF	
COc1cc(OC)cc(C(=O)N[C@@H]2[C@@H](Cn3cnc4c(NCc5ccccc5Sc5ccccc5CO)ncnc43)O[C@@H](CO)[C@@H]2O)c1	26185053	NZMCMSLOBGCYBD-DZHULAFLSA-N	672.764	3.018	0	1	KGAF	
COc1ccc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1OC	26271545	AVHKKQNVOUECLU-DEOSSOPVSA-N	602.688	3.205	0	1	KGAF	
COCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1	28529458	IBCOKUGVBIQRFG-HHHXNRCGSA-N	569.146	3.220	0	1	KGAF	
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCCCCCCCCC(=O)O)C(=O)O)cc3)cnc2n1	28763810	ORELVHQVZHADOI-FQEVSTJZSA-N	552.636	3.365	0	1	KGAF	
O=S(=O)(N[C@@H](Cc1ccc([C@H]2CC(O)=NS2(=O)=O)cc1)C1=NC[C@@H](CCc2ccccc2)N1)c1cccc(F)c1	28977626	LEUYMQLWZMGUTG-DMTNHVFBSA-N	584.695	3.450	0	1	KGAF	
Cc1cc(Cl)ccc1NC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H]2CC(=O)O[C@H]2O)C1=O	36143567	PBQHVEWSGIMXQE-QFWOEDSFSA-N	591.020	3.200	0	1	KGAF	
CC(=O)S[C@@H](CCCCC(=O)N(C)CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)CCSC(=O)CN	36757836	ORHSALWYVNFUGB-SFTDATJTSA-N	569.771	3.235	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2n1C	44308264	XFKPEXYNTQLONY-MPYJOUPCSA-N	569.662	3.051	0	1	KGAF	in-vivo
CCCc1nc(C(=O)NC[C@@H](O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2	72104608	QWPZJSXLWOVSGQ-RUZDIDTESA-N	547.700	3.434	0	1	KGAF	
CCOc1ccc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc1	82197688	AONLAAREUUJCAD-AHKZPQOWSA-N	502.615	3.467	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)Nc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	95612339	XZLZWFITKUILCL-ZYADHFCISA-N	807.356	3.242	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95774214	VCGJBQKPAYQRQW-DVAKJLRASA-N	636.816	3.066	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2	95855854	ILIYURMIYKSCIB-DGGJZMOXSA-N	605.739	3.467	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95856105	BMHNYADWPKGQNT-IZVMNLJQSA-N	568.696	3.243	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2c(C)cccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)CC	96300235	RPJSKKYYLBTABA-JFPCQKDTSA-N	735.883	3.132	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104539802	DGFDCOZCYVLGBE-DNQXCXABSA-N	571.671	3.431	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104607214	ZQKTXJFBJSJAIA-PBXXJUDPSA-N	514.619	3.036	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)C[C@@H]4CC[C@H](C5)N4)cn3)nc2n1[C@@H]1CCCOC1	118716662	LHEWYMHUYHCYSK-XVXIXSLNSA-N	544.660	3.261	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccc(CC(=O)O)cc21	148074480	RJXPMVQKBZOSNX-DJKXOVBDSA-N	527.940	3.299	0	1	KGAF	
CC(=O)C[C@H]1[C@H](OC(C)=O)[C@@H](CO[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)O[C@H](Oc2cc(O)c3c(=O)c(-c4ccc(OC(C)=O)cc4)coc3c2)[C@@H]1OC(C)=O	150357700	NGBAFYSTKQXCPE-LJUOQWDFSA-N	870.810	3.210	0	1	KGAF	biogenic,in-vitro
CCCC[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	150528920	YGRWTFVDMXHDOB-KAYGJDHNSA-N	738.927	3.146	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H]1CCC(F)(F)CC/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	150601462	KCDFGGDLPUXZRX-BDUUTHLZSA-N	767.824	3.390	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1	169319716	ASPCWFGSNWXDNM-KBTJZILRSA-N	804.039	3.429	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2O[C@@H](C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	205366645	XMTXQDIZYVDCJX-KHYMHBLVSA-N	509.569	3.095	0	1	KGAF	
CN(C)C(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c(F)c1	221431405	DKVBRFPAROTPMV-RKVPGOIHSA-N	522.553	3.293	0	1	KGAF	
Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCC(N6CCS(=O)CC6)CC5)cc4c3)n2)c1	222322844	NZKDJFQITZWGLB-UHFFFAOYSA-N	553.092	3.424	0	1	KGAF	
N=C(N)c1ccc(C(=O)NCC2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCC5CCNCC5)CC4)CCC3)CC2)cc1	253632729	BCYMMXPTRFITIK-QRRGNZNSSA-N	696.894	3.494	0	1	KGAF	
CS(=O)(=O)NC(=O)[C@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1	253677783	OWZMXGWNSWZOSE-PBXDDXTRSA-N	571.593	3.467	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1CC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O	299813240	RNGBIRVCMGFLJR-DSITVLBTSA-N	542.673	3.246	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	299821751	KSMBSRZMXQIWHU-CDRGXAOQSA-N	835.060	3.340	0	1	KGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2ccc3c(c2)OCCO3)cc(N2CCCCS2(=O)=O)c1	299853822	QJUQXPAEJUQELG-VMPREFPWSA-N	608.761	3.311	0	1	KGAF	
CCN(CC)c1cccc(Br)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282104	JCTBXCNGKAJBMC-BQLNHVHYSA-N	672.525	3.246	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Cl)cc(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283795	WAVPNRNKGAQXIF-RNPBDUJBSA-N	635.847	3.053	0	1	KGAF	
COC(=O)c1ccc(OCCCOc2cccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587306142	DYDJVAUYNXPCDS-KKYFWQMWSA-N	730.719	3.272	0	1	KGAF	
O=C(O)c1cccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587315339	FKSYQVVEKJCZIW-GVIVXNPMSA-N	642.613	3.002	0	1	KGAF	
Cc1c(C)c2ccc(O[C@@H](C)[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(C)c2oc1=O	587316453	QXZAZKFCZHRSOM-ZBFHBHRQSA-N	690.698	3.154	0	1	KGAF	
COc1ccc([C@H]2C(=O)Oc3cc(O)ccc3[C@@]23c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N3C(C)=O)cc1	961784586	OITFFPYRRBDHEF-XVGPNZQGSA-N	635.673	3.039	0	1	KGAF	
CCCC[C@]1(CCCC(=O)O)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961789767	VXXMXBKETPLPRD-QEMZJVQQSA-N	523.630	3.019	0	1	KGAF	
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1[C@@]31c3c(ccc(OC)c3OC)C[C@H](C)N1C)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@H]1O	962557508	AESVSQGUKVVZBQ-JSHVGXHASA-N	979.086	3.093	0	1	KGAF	
C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@H](c6ccccc6)SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12	1857558258	PWKAXNBGJPHWDR-URCVVBJGSA-N	565.583	3.272	0	1	KGAF	
CC[C@@H]1C[C@H](C)[C@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)C=CC=CC[C@H](C)OC(=O)C[C@H](O)[C@H](OC)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O	2356537897	KHMFVGCYAPJHTA-YAHBSGOKSA-N	829.082	3.146	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2[C@@](O)(CC=C3C[C@@H](O[C@@H]4C[C@H](OC)[C@@H](O[C@@H]5C[C@H](OC)[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](OC)[C@@H]6O)[C@H](C)O5)[C@H](C)O4)CC[C@@]32C)[C@]2(O)CC[C@@H](C(C)=O)[C@@]12C	2356564204	UVYJXMWZLBJDJM-KNLUEJLPSA-N	953.129	3.351	0	1	KGAF	
O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@H](O)[C@@](CO)(CC1=Cc2ccccc2CC1)O3	2356649311	IYUWAOFWKNLUGD-DLTIGGJNSA-N	544.556	3.438	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(C=Cc3ccc(O)cc3)c3c(c2)O[C@@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)[C@@H](O)[C@H](O)[C@H]1O	2356660812	NHYFNLFVNSLRES-NFJWVJILSA-N	616.619	3.124	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=CC(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@H]3C[C@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4CC(=CC(=O)OC)C[C@@H](C=CC(C)(C)[C@@]1(O)O2)O4)O3	2356695539	LJHLORJKOHOIPQ-QTPJTCRLSA-N	852.968	3.168	0	1	KGAF	
COc1cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)c(OC)c(=O)c2c(OC(C)=O)c1OC(C)=O	14727280	RMGQRUGLTOBQSB-UHFFFAOYSA-N	514.439	3.178	0	1	KGAF	biogenic
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N[C@@H](c1ccccc1)c1cc2ccccc2[nH]1	14943221	PMFRGRJAWCHTET-DUHIPYBCSA-N	569.706	3.094	0	1	KGAF	
CSc1cccc(CCOCCS(=O)(=O)CCCNCCc2ccc(O)c3[nH]c(=O)sc23)c1	26979224	OBDRVAAEFWVMSC-UHFFFAOYSA-N	510.703	3.213	0	1	KGAF	
CCC1=C(C(N)=O)[C@H](c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1	27546991	OAFCUWPULJWWTF-VWLOTQADSA-N	583.636	3.487	0	1	KGAF	
O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=NC[C@H](O)CC3)c2)CC1)c1cnc2ccccc2c1	28374180	BPHOLQPIRGUPKO-RSXGOPAZSA-N	543.624	3.384	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1	34633575	RQVVJGCQLROSFF-IALVYGIMSA-N	610.740	3.391	0	1	KGAF	
CC[C@@H](C)CNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C(=O)COc1ccccc1)[C@H](O)C(=O)O)C(C)C	36188244	PSWWSKOMFPZUDY-LRSJAHTPSA-N	590.758	3.337	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CCCF)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1	66080378	UZWRRGVJNFNZSJ-WHLIWEHUSA-N	516.580	3.431	0	1	KGAF	
CN1CCN(CC(=O)Nc2ccc(-c3cccn4c(=O)cc(N5CCOCC5)nc34)c3oc4ccccc4c23)CC1	66259434	ODSXOGKEMFSEIV-UHFFFAOYSA-N	552.635	3.283	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5CNC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1	72171743	DCWJROSCKVAJFZ-DURWQBQJSA-N	546.576	3.110	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2	82164939	GTDLEYMIHVRVNM-QFZWGZQFSA-N	506.647	3.097	0	1	KGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCCC1)CC3)NC[C@H]1CCCO1	82201131	QRUOIFTUQIYHBK-OAQYLSRUSA-N	517.630	3.152	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O	95678875	NRKUZRFIJSCRHL-YZIHRLCOSA-N	579.723	3.257	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O	95776145	UKZBJNHKAOTMEH-GGJMMHKRSA-N	560.651	3.313	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cccs1)O2	95859797	ILIYURMIYKSCIB-HKARXFIJSA-N	605.739	3.467	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O	95861373	UCFUIHLHJQJJKY-VDZJOXJSSA-N	595.718	3.497	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CN(c3nccs3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103263861	DZXOOYSFVJTDQH-MYUHRCNTSA-N	551.635	3.120	0	1	KGAF	
CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1	104360646	RPWAGVGOCBPMGK-WUMKDDEVSA-N	559.132	3.304	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@H]2CCSC)cc1	104365891	QFLZMEZUIVWNRF-DNQXCXABSA-N	561.104	3.054	0	1	KGAF	
O=C(O)C(=O)N1C[C@@H]2CN(c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)C[C@H]2C1	114708439	FIBLLLAUGKSSSB-SFTDATJTSA-N	521.662	3.126	0	1	KGAF	
Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H]2CCCN(CC(=O)NC3CCOCC3)C2)cn1	143242864	PETMQCYACHEVSM-XMMPIXPASA-N	533.629	3.113	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3OC/C=C/Cc4ccccc4C(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@@H]3C(C)=C1C2(C)C	169298687	XXRKFYBASWOAKI-BNANBXIFSA-N	899.987	3.437	0	1	KGAF	
CCCCCO[C@@H](CN1C(=O)N(C[C@H](COCCCC)OC(N)=O)C(=O)[C@@](CC)(c2ccccc2)C1=O)OC(N)=O	169358243	DXCDTAQKDOXTKV-DQCZWYHMSA-N	578.663	3.034	0	1	KGAF	
CC(C)(C)[C@@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2nccc3ccccc23)C[C@H]1C(=O)N[C@@H]1CCCCOB1O	195350850	GGPHNZYTUVLSNV-DSYNPFFXSA-N	594.518	3.372	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)COn1nnc2ccccc21	253636174	VHUNRRCBXLGTLH-JTJYXVOQSA-N	509.607	3.301	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]24O[C@]3(C)COC(=O)c2cccnc2[C@@H](C)[C@H](C)C(=O)O[C@@H]1[C@@]4(C)O	255200911	BSWSCSMJOUKQGT-XHLUIOGTSA-N	915.898	3.374	0	1	KGAF	
C/C(=C/CC[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]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3C[C@H](O)[C@]12C)CO	255260407	QAXBECHONHXMHS-XFCIPQKCSA-N	638.883	3.297	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Cl)c(Cl)nc4[nH]3)cccc12	586938365	WWIAEWHFRPEZEP-OAHLLOKOSA-N	507.403	3.379	0	1	KGAF	
CCCCNS(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586943159	VNVJSZMSWYURAJ-UHFFFAOYSA-N	515.661	3.339	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(CO)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204996	MYFGYUOQHPROJM-SEXAOGGLSA-N	561.639	3.077	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2OCc2ccccc2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293481	ICGLTYOSIONIMS-XJSBJYOESA-N	646.620	3.355	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(C2CCCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311424	SBRZTROQGXYBLK-NDEKLWFNSA-N	604.652	3.372	0	1	KGAF	
CS(=O)(=O)C[C@]1(c2ccc(C(F)(F)F)nc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962923845	GNWASCUBZSXGMN-NZQKXSOJSA-N	522.501	3.485	0	1	KGAF	
COc1ccc([C@H](O)c2c(C)oc3c([C@H]4CCN(C)C[C@H]4O)c(O)cc(O)c3c2=O)cc1Br	1772627861	NSVMRBGDVJSFBE-GZOOOWMASA-N	520.376	3.145	0	1	KGAF	
O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1cc(CN2CCOCC2)nn1	1857593167	BTBLXXRZUHCDOF-UHFFFAOYSA-N	529.649	3.134	0	1	KGAF	
C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	1857742257	LTIGQXAZCWNCKZ-TUSQITKMSA-N	510.606	3.410	0	1	KGAF	
CC(=O)O[C@H]1[C@]2(C)[C@H]3[C@H](C[C@@](OC(C)=O)([C@H](OC(C)=O)[C@@H]4[C@H](Oc5ccccc5)[C@H](C)C[C@@]41O)[C@@H]2OC(C)=O)C(=O)C(C)(C)[C@@H]3OC(C)=O	2356329761	LINXZMLYWAEFLT-RUNBNKHWSA-N	686.751	3.115	0	1	KGAF	
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	2356479115	DGJYXRGKFXEUEM-IXWZUPGKSA-N	822.046	3.026	0	1	KGAF	
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)[C@H](OC(C)=O)C[C@@]43O)C2)[C@@H]1OC(C)=O	2356552450	QORPSFATKFHVRW-LNXWARGFSA-N	634.763	3.223	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)C(=O)[C@@]4(CC[C@@H]5C4=CC(=O)OC4)CC[C@]3(O)C2)O[C@H](C)[C@H]1O	2356625941	GCVHUZMQRBSOJI-ZCBTXJORSA-N	532.674	3.463	0	1	KGAF	
C[C@H](CCC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)COS(=O)(=O)O	2356804034	AAGBBYVUUYYMQU-RHMBOJRZSA-N	532.740	3.325	0	1	KGAF	
COc1ccc(CCN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1OC	768203	XEEANGIVOJQYNY-MHZLTWQESA-N	579.694	3.472	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1N)C(=O)c1ccccc1	4202122	RXUJHLUPWHVOPH-IXCJQBJRSA-N	528.653	3.276	0	1	KGAF	
CC(=O)OC[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H](C[C@@H](OC(C)=O)C3=CCOC3=O)[C@](C)(CO)CC[C@@H]12	13602172	FTKABJKAMDXZIU-NSMJRLKYSA-N	508.608	3.117	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)C(F)(F)F)C(C)C	26498055	ZKYHPNVSPSJNRY-ZRBLBEILSA-N	646.654	3.202	0	1	KGAF	
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cn2)NC(=O)c2ccncc2)cc1	28376903	SNAJTJZQHOWXAL-JOCHJYFZSA-N	623.489	3.319	0	1	KGAF	
CC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1	28821089	FXKBVHZYGDBEDB-CPCREDONSA-N	613.759	3.262	0	1	KGAF	
Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(=O)nc1NCc1csc(NC(=O)NCc2ccccc2)n1	29414131	QPBKEMRNMDTBPC-QFIPXVFZSA-N	591.650	3.322	0	1	KGAF	
C[C@H](C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2	43023191	VKAAMGNCPQOWFB-FQEVSTJZSA-N	549.697	3.477	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H]1CC=CC[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O	44417078	XRNWGSINTQPCAV-UZYJKHRNSA-N	528.697	3.451	0	1	KGAF	
CNC(=O)[C@H](C(C)C)n1cc([C@H](Cc2ccccc2)n2cc([C@H](Cc3ccccc3)n3cc([C@H](C)N)nn3)nn2)nn1	49723088	CJGUIYMYBSFWLK-BQVIPMCUSA-N	567.702	3.088	0	1	KGAF	
C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(Nc2ccccc2F)n1)c1ccc(-n2cccn2)cc1	71341708	QRDIQZQQVWIMMN-LRGWBYFTSA-N	564.643	3.474	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(OCc2c[nH]cn2)c1)C(=O)O	72116657	PBSHEHFWHVXHNW-YVPSIOQSSA-N	532.601	3.208	0	1	KGAF	
O=C(O)c1ccc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nn1	72131670	HDTFCUOJDFONMP-HXUWFJFHSA-N	649.526	3.168	0	1	KGAF	
Nc1cccc(CS(=O)(=O)N2CCN(c3cnn(-c4cc(F)cc(F)c4)c(=O)c3OC3CCCC3)CC2)c1	84706315	BKILYBVWSDSMCK-UHFFFAOYSA-N	545.612	3.066	0	1	KGAF	
O=C(N[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@@H]21)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	84740283	MNCOOLKRGJFUMT-LRPZBYNHSA-N	528.561	3.054	0	1	KGAF	
COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)(O)CP(=O)(O)O)ccc3OP(=O)(O)O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	95617129	UZFDLFVNHZEZJR-KRWDZBQOSA-N	789.580	3.090	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C	95686861	FGZVYTDOFXFLTK-GGUMNFRJSA-N	530.597	3.449	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(C)(=O)=O	95750520	LHLWPEAHDOKXME-WENLUUPESA-N	643.800	3.313	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1	95754871	BWKAZYYAMLSJGW-BKZGZDJESA-N	597.720	3.260	0	1	KGAF	
CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1	95898897	ZQAIRSWGSLNDJM-JLHGSKIFSA-N	553.530	3.337	0	1	KGAF	
COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1	95901650	JDHDHCLBKAEOSQ-LHWDRQQYSA-N	523.508	3.497	0	1	KGAF	
CCOc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1	101469149	GBHFJHHZNPQVSF-XLGIIRLISA-N	534.579	3.250	0	1	KGAF	
COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1	101729508	NBJXNCDEKOQBAB-OCCGJIHDSA-N	573.646	3.073	0	1	KGAF	
CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C	104380164	DTBDCEDZWUFCAO-PWXBCUNRSA-N	544.693	3.220	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	104520274	MBBGKYRUQLOMEP-OTNCWRBYSA-N	558.075	3.327	0	1	KGAF	
COc1cc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)NCc2ccccc2Cl)cc(OC)c1OC	105171859	UMAHFBRWPGKAQG-QGZVFWFLSA-N	540.020	3.455	0	1	KGAF	
O=C(c1nn([C@@H]2CCCN(Cc3ccccc3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112939996	AEDFZMSOPOQMES-OAQYLSRUSA-N	506.628	3.147	0	1	KGAF	
CC(=O)N1[C@@H]2CC[C@@H]1CN(C(=O)OC1([C@H]3CO[C@H](C)[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2	169300386	BCZUKWJVRHFSHF-CZLACRBJSA-N	552.093	3.261	0	1	KGAF	
CO[C@@H]1[C@H](O[C@H]2[C@H](OC)CO[C@H](O[C@H]3C[C@H]4CC(=O)[C@@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/c5ccccc5)OC(=O)C[C@H](O4)[C@@H]3C)[C@@H]2OC)O[C@@H](C)[C@@H](O)[C@H]1OC	169360056	QEMKXZSVWOENLZ-GDZGKABGSA-N	806.943	3.200	0	1	KGAF	
O=C(Cc1ccncc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccncc3)s2)s1	169698254	FXUWAEBDXICCID-UHFFFAOYSA-N	526.673	3.060	0	1	KGAF	
O=c1ccc(-c2cccc(Cl)c2)nn1C[C@@H]1CN(c2ncc(-c3cnn(C4CCNCC4)c3)cn2)CCO1	205700113	ZNHGQRICZRXNDO-DEOSSOPVSA-N	533.036	3.047	0	1	KGAF	
C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC[C@H](O)CO)nc32)cc1	220275760	JRUDYJIKCDGNFP-FQEVSTJZSA-N	580.041	3.261	0	1	KGAF	
OC[C@@H]1O[C@@H](Oc2cc(O)cc([C@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O	238742734	ZJIBDVBTKQSZQZ-PYHGYAPTSA-N	616.619	3.124	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2[C@H](OC(=O)c3cccnc3)[C@@]3(OC2(C)C)[C@](C)(O)C[C@H](O)[C@H](OC(=O)/C=C\c2ccccc2)[C@@]13C	263638523	VOPIONKNVUFWFB-BDPLWYQDSA-N	579.646	3.253	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(-c3nnc(-c4ccc(F)cc4)o3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	299828644	SDWJZVIDXLPXMJ-ZJNQJMOLSA-N	586.525	3.005	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC	299876386	FPHOCESLAMQPCV-NOHMWWQBSA-N	501.649	3.135	0	1	KGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)C(C)C)cc1	586939322	UKRHVGXJHRSCOW-MUUNZHRXSA-N	665.798	3.473	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4nc(-c5ccc(F)cc5)sc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295101	WPJNMPLZXWGUCI-UQCZGKLKSA-N	663.676	3.390	0	1	KGAF	
CCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12	587313629	GUOIBTLOJGCJFT-LWJSRIFNSA-N	704.725	3.489	0	1	KGAF	
CC(C)c1cccc2c1OCCC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316944	TUDCRXLHVOIBJY-XLVSDDPCSA-N	620.651	3.087	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CSc2nc4ccccc4s2)(C2CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318688	JMETVUSGKIUQLB-ZZRPVMHISA-N	665.742	3.447	0	1	KGAF	
CCN1C(C)=C[C@@]2(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c2cc(C(=O)O)ccc21	963686434	KOGZZDSNADFVJD-LNFMTQTQSA-N	541.604	3.404	0	1	KGAF	
Cc1oc2c([C@H]3CCN(C)C[C@H]3O)c(O)cc(O)c2c(=O)c1[C@@H](O)c1ccc(F)c(Br)c1	1772576768	RGYCCJJZERABJW-VVUGWJFESA-N	508.340	3.276	0	1	KGAF	
CCC[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H]([C@@H](C)CC)C(=O)N1C	1772585512	RUNHUQPXJOCWIE-DEEGFUGBSA-N	550.744	3.487	0	1	KGAF	
Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5nnc(O)c6ccccc56)ccc4F)CC3)n2)c(F)c1	1857538966	AVOBSJNOVKNJNP-UHFFFAOYSA-N	639.667	3.438	0	1	KGAF	
CCO[C@@](O)(Nc1ccc(C(=O)O)cc1)Nc1nc2c(s1)C[C@@H](N1C(=O)c3ccccc3C1=O)CC2	1857656163	COGUISPNQZYVFZ-LMKMVOKYSA-N	508.556	3.159	0	1	KGAF	
CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](O)(CCO)[C@H](C[C@H](O)C=CC=CC1CCCCC1)OP(=O)(O)O	2356354972	BPMJUPANKBKMGA-LNUJRPSNSA-N	514.552	3.086	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@H]2C=C3[C@@H]4CC(=O)O[C@H](C5=CC(=O)O[C@@H]5O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@H](CC(=O)OC)C1(C)C	2356404768	WJECNELINURYJS-TWULVRGTSA-N	586.678	3.445	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2[C@H](OC(=O)c3cccnc3)[C@@]3(OC2(C)C)[C@](C)(O)C[C@H](O)[C@@H](OC(=O)C=Cc2ccccc2)[C@@]13C	2356414925	VOPIONKNVUFWFB-GTJULJKKSA-N	579.646	3.253	0	1	KGAF	
CC[C@H](C)[C@@H]1CC=CC=CC=CC=CC=C[C@H](O)C[C@H](O)[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)CCCC[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@H]2O)CCCCCCC(=O)O1	2356487649	HHXSQSCTHOMMCL-JGMBHSEVSA-N	881.114	3.201	0	1	KGAF	
CC1=C2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C	2356687302	LFRQUKSEORCVKD-TVWKNAKOSA-N	646.818	3.477	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356766903	HEDGVSAVGIUCLH-FYTDRVHNSA-N	806.987	3.031	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C[C@]2(C)[C@H](CCC(C)=CCO)C(C)=CC[C@@H]2C1(C)C	2356780862	GTJRXDLPZOLVKW-SIZAVVJRSA-N	536.706	3.426	0	1	KGAF	
C[C@@H]1N[C@H]([C@@H]2CC[C@@H]3CCC4(CCCC4)CC[C@](O)(CC(=O)O)CN[C@]4(C)C[C@H](Cc5cccc(c5)C[C@@H]3[C@@H]2O)N[C@@H](N)C4)[C@@H](N2CC=NC2)C[C@H]1O	2356842922	MZSKENZKJHNASE-RRJRUEGFSA-N	737.043	3.324	0	1	KGAF	
CC(C)C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(CCC2OCCCO2)nn1	96020696	ZJOUMXQUFQRZHR-SFHVURJKSA-N	529.457	3.192	0	3	KGAF	
CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@H](O)c1ccccc1	13759584	PMPMASVQVLNSMI-HJOGWXRNSA-N	511.619	3.031	0	1	KGAF	
CCOC(=O)[C@@H]1C(C(=O)OC)=C(c2ccc(F)cc2)c2ccc(OC)cc2N1S(=O)(=O)C(F)(F)F	13813525	LOOQTTYPKKVXJT-IBGZPJMESA-N	517.453	3.411	0	1	KGAF	
CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	14942865	NYGTUPVXRQEYFU-RVZHFZLSSA-N	609.855	3.007	0	1	KGAF	
O=C(O)C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccnc1	26735935	OORCGJRAVZCRTO-NZQKXSOJSA-N	501.543	3.088	0	1	KGAF	
N=C(N)c1cccc(/C(=C(/F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n2cccn2)c1	26752948	PRFXVILGMVRHGM-FCQUAONHSA-N	504.547	3.307	0	1	KGAF	
CC[C@H](CN(C(=O)C(=O)O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)O	26840498	YMFKPQJFMJWDRV-GGAORHGYSA-N	673.716	3.118	0	1	KGAF	
CCOC(=O)c1ccc(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	27865719	HRKMZDYGQKUYOP-CKHNVZEISA-N	688.733	3.485	0	1	KGAF	
NCCOCCOCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(NC(=O)c2cc3ccccc3s2)CCc2ccccc2C1	28825181	WQLGWARXJRJOIZ-UYHPJTEGSA-N	628.795	3.394	0	1	KGAF	
CC(=O)N1CCN(C(=O)c2cccc(C[S@@](=O)c3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1	43524060	SLFFKTMXFBIVIA-QNGWXLTQSA-N	539.683	3.074	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O	67911268	XRWQBDJPMXRDOQ-ISJWBNGLSA-N	534.690	3.254	0	1	KGAF	in-vitro
O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[nH]2)c1)c1cccc(C(=O)N2COC[C@@H]2c2ccccc2)c1	84655522	OIXHVUKCOBIRBZ-JBOQNHBVSA-N	617.666	3.379	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](NC[C@](O)(Cn4cncn4)c4ccc(F)cc4)C3)c(F)cc2c1=O	84707191	JFVJHFHNKNJQPT-JMQGSBJISA-N	585.011	3.314	0	1	KGAF	
CCCCCC1=[N+](O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@H]2O)C=C2C=CN=C21	85504362	BLAJOXCXLMQXNY-GELYNZBESA-O	675.667	3.209	0	1	KGAF	biogenic,in-vitro
C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H](COC(=O)CCC(=O)[C@@H](OC(C)=O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O2)[C@H]1OC(=O)/C=C/c1ccccc1	95614806	ZGJXOLWJZBARNR-WWEQIFPCSA-N	818.910	3.401	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(/C=C/c3ccccc3)cc2C1=O	95700701	URQNQCCFRRMTHQ-CPMMCEFRSA-N	507.631	3.357	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95852789	CDDVQLFIGWDKFX-YGKZAACZSA-N	543.608	3.429	0	1	KGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1	95884690	LGPONOAYVPFFDU-HFLBTKGNSA-N	515.610	3.205	0	1	KGAF	
CC(C)O[C@@H]1[C@@H](CO[P@@H](=O)O)O[C@@H](n2c[n+](Cc3ccccccccc3)c3c(O)nc(N)nc32)[C@@H]1OC(C)C	103106413	YKRLPSSKNFNWHV-HUBRGWSESA-O	574.595	3.063	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104378754	CGQRYEABBBNVEF-URLMMPGGSA-N	607.752	3.472	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104539763	NZXQGTOJNUKPOA-LOSJGSFVSA-N	555.672	3.465	0	1	KGAF	
CC(C)C[C@H](NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O	118537749	VHMFEJZSTGNPGW-QFIPXVFZSA-N	535.066	3.422	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	150533039	QPGMDEPNDHHUAC-YDXRHMNESA-N	691.873	3.337	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)O[C@H](C)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1O	221163416	WVYVPDZWHALUDA-CFUQXTKLSA-N	551.512	3.133	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]2[C@@H](O)C[C@@H]3C[C@]2(C(=O)[C@@H]3CC[C@@]23O[C@H]4C[C@@H]2C[C@@]2(C3=O)[C@@H]4[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](OC(C)=O)[C@@H]2O)[C@H]1O	255191523	ABEHTYATXMEPJV-RBKWBPHESA-N	784.984	3.291	0	1	KGAF	
COc1cc(-c2cc(COCc3cn(Cc4cc(C)cnc4N4CCOCC4)nn3)on2)cc(OC)c1OC	299861648	LTSRJZNOOGKDFS-UHFFFAOYSA-N	536.589	3.264	0	1	KGAF	
COc1ccc2nc(N3CCN(C)CC3)c(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	299862018	MKFWEWICMXUHOD-UHFFFAOYSA-N	591.688	3.059	0	1	KGAF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(S(=O)(=O)Nc5ccc(Cl)cc5)cc4[nH]3)CC2)CC1	586954970	BTNKXKCAOYEOFW-UHFFFAOYSA-N	595.147	3.330	0	1	KGAF	
C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C[C@@H](C)O1	586969888	PRNMPIXNHQTVPB-QZTJIDSGSA-N	554.698	3.433	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4c2[nH]c2ccc(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287020	UMMOUMRPENDUHG-UQCHNOROSA-N	636.053	3.262	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(F)cc(Br)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288927	KPPDOFCIABTWDN-KDWGYMCNSA-N	653.837	3.192	0	1	KGAF	
CCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC(C)C	587310394	XPYFSCQCPNTVBT-CUOCVEGISA-N	638.666	3.071	0	1	KGAF	
Cc1cc(-c2cccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)ccc1O	587320800	RAPOWNCGUMUXSL-XJSBJYOESA-N	628.630	3.318	0	1	KGAF	
COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@@H]5[C@]6(CC(=O)c7cc(C)cc(N)c7O6)[C@@H]3[C@@]1(Cl)[C@@]5(Cl)[C@]42Cl	587380444	FEWXVQZATMPNSD-UTVLJRSKSA-N	519.208	3.283	0	1	KGAF	
C[C@@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CN(CCN)C(=O)CN(C(=O)CN(C(=O)CNCCN)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1	653873836	YEFKANSMTBPHOS-ZQWQDMLBSA-N	862.089	3.167	0	1	KGAF	
NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1cccc(N2CCOCC2=O)c1	1857551929	XOOPQZBHAREESY-UHFFFAOYSA-N	515.975	3.324	0	1	KGAF	
COc1cc2c(N3CCN(C(=S)SCC4OCCO4)CC3)ncnc2cc1OCCCN1CCCCC1	1857592805	NIHWGTPTGWZWFY-UHFFFAOYSA-N	547.747	3.406	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](O)C[C@@]43O)C2)O[C@H](C)[C@H]1O	2356503762	ROKXRURUBUVHBD-RGRGZFCLSA-N	534.690	3.110	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c(Cn4cc5cc[nH]c5c4)cc(O[C@H]4O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC3(CCCC3)[C@H]21	2356510100	NPHKBVJKTKABID-KOPVCZHYSA-N	720.728	3.162	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2OC(C)=O	2356562286	TUFFPVGNIUQUNL-CARWCJHQSA-N	806.987	3.031	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@]23C[C@@H](C[C@H](O)[C@@H]2[C@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]12)[C@](O)(CC[C@H]1C(=O)[C@@]24C[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]4O)C3=O	2356672630	RGTKMYVPOYFIJB-WIXVBUMJSA-N	887.073	3.387	0	1	KGAF	
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)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356687500	RSOHUYFQKASAML-NEIKSGIYSA-N	632.835	3.385	0	1	KGAF	
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	2356699630	CKWOHVUSCDADFR-SRNFOCHHSA-N	530.625	3.394	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]2CSC(=N2)[C@H](CCSC)NC(=O)c2csc1n2	2356780172	NONYKTILKVVZNQ-VINVBIAYSA-N	679.960	3.125	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](C(C)C)[C@@H]2[C@@H]3O[C@@H](C=C(C)[C@H](OC(C)=O)CC[C@]3(C)OC(C)=O)[C@H]2[C@](C)(OC(C)=O)[C@H]1OC(C)=O	2356796069	MTQIDJINZJLRHW-CLYNYCBRSA-N	580.671	3.451	0	1	KGAF	
CC(C)[C@H](O)C=C[C@@H](C)[C@@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356840542	MSCFNKSCICLARF-UEFZOPBSSA-N	530.724	3.099	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12	61946425	XVJRXGRWNAMAGP-ZYLNGJIFSA-N	508.623	3.120	0	3	KGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCOCCO	4152526	WFCXKEJDSJZWGN-IRLDBZIGSA-N	507.381	3.073	0	1	KGAF	
CC(=O)NCc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1	14943365	JINBNBDWOWBTIS-KVUXJRKHSA-N	616.759	3.052	0	1	KGAF	
O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21	26260656	BVHKIDFKISASAG-UHFFFAOYSA-N	538.608	3.006	0	1	KGAF	
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccncc1	27108570	KLENYDNRGAWIAG-ORYMTKCHSA-N	655.862	3.295	0	1	KGAF	in-vitro
CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@@H](N)C[C@@H](O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O	28261932	YHDUTAZHCZODDF-ZBHNMXDSSA-N	610.796	3.489	0	1	KGAF	
Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5nc6cc(Cl)ccc6s5)CC4)cc3)cc2n(C)c1=O	29060020	VLZIHWVFTXOQPO-UHFFFAOYSA-N	565.055	3.223	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(Cc2ccccc2)CCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49777388	BGFPICNZYCDEED-LRDHLHFSSA-N	607.796	3.078	0	1	KGAF	
O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@@H](CCCCNC(=S)Nc1cccc(F)c1)C(=O)O	71295253	HAAAZQMNUSFQPH-FQEVSTJZSA-N	513.595	3.111	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)Cc2ccccc2OC)C1	82198860	XLWXGFDLQINOAA-YADHBBJMSA-N	514.619	3.366	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82199297	XPXGPGOZDUBXTK-GMAHTHKFSA-N	514.619	3.480	0	1	KGAF	
CC(C)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@H](CO)CC(C)(C)C)C1(C(=O)O)CCCC1)C(C)(C)C)N(C)C(=O)CCc1ccccc1	95547520	KEQHTXSUCBEFIM-RNPFFROYSA-N	827.077	3.174	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95736689	ZSEYPCRPEDKTKW-IQXSCUCBSA-N	697.902	3.399	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccncc2)O3)cc1	95832861	WYZZDAWEWLOQIJ-KERYWQKISA-N	582.723	3.172	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1	95833317	CPPFQQQOTXHNMM-QZTZHPFYSA-N	550.591	3.252	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)O3)cc1	95861353	VIFDCVGSJWJUQF-RLPNJSHFSA-N	566.724	3.472	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@H]21	95888348	DPTUGZGKCKYDIY-BBVWWWHTSA-N	539.604	3.278	0	1	KGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCCN1CCN(C)CC1	104215648	NFLXCKWPBMYUPV-RSXGOPAZSA-N	558.521	3.369	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1	104330878	PWSKULLFPNUDJX-LPPUWEFUSA-N	570.781	3.342	0	1	KGAF	
O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	104489777	IRAAVXJYYMOORV-BIJRFUASSA-N	549.668	3.394	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@H]1CC[C@H]2CCC[C@H]21)C(=O)N[C@@H](CC(C)C)C(=O)O	169297221	UJSOJPDHNUFLSP-AMHWZZQYSA-N	783.024	3.387	0	1	KGAF	
CC(=O)N[C@@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N1[C@H](C(=O)N(C)Cc2ccccc2)C[C@@H]2CCCC[C@@H]21)[C@@H](C)O	169332682	UKLJHVZDGRSRNQ-YBMHWXFMSA-N	643.785	3.033	0	1	KGAF	
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)CCCC)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCC	254074754	DNLPJYRRMWBREC-IEPZLFNASA-N	622.708	3.148	0	1	KGAF	
CO[C@H]1[C@@H](OC(=O)c2ccccc2)[CH][C@H]2C[C@H](C)[C@@](C)(O)C[C@H]3[CH][C@@H](OC)[C@H](OC)[C@H](OC)[C@@H]3[C@H]2[C@@H]1OC	255237851	MUUTXOJWIFDMJN-NZAMJMMSSA-N	532.674	3.368	0	1	KGAF	
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]3CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	255263572	RUVWABZVHJXINJ-RIWFQAAKSA-N	638.883	3.296	0	1	KGAF	
CC(=O)Nc1csc(-c2cnc(/C=C(\C)C[C@@H]3OC[C@H](C[C@H]4O[C@@H]4[C@H](C)[C@@H](C)O)[C@@H](O)[C@@H]3O)o2)c1	299854611	AOEZXDPAUCFBAT-QZJDGVLDSA-N	506.621	3.066	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc(F)ccc4C)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	299885476	VOLADRZSKYQAIU-NQIIRXRSSA-N	536.608	3.184	0	1	KGAF	
O=C(c1ccc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2c1)N1CCN(CCO)CC1	587057411	PUGLHXMXOQMUGP-UHFFFAOYSA-N	526.424	3.497	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)ccc2OC(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287664	ADHZGIZVLUFSPL-RNPBDUJBSA-N	685.398	3.298	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1)C(=O)O	587294116	DJSUNXWKLMULQX-PUYOLQFZSA-N	785.799	3.360	0	1	KGAF	
COc1cc2c(cc1OC)[C@H](C1=COc3ccccc3[C@]13Oc1cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O4)OCC2	587318017	YEIRWNJUINMPNY-PEYVFGPFSA-N	754.741	3.399	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@H]2[C@@H]1Oc1ccc(O)n1-c1ccc(F)c(C(=O)OCc2ccccc2)c1F	587943657	MJARJIBXMGDGLR-VVZWYNPZSA-N	656.495	3.401	0	1	KGAF	
CN1CCN(c2cccc(Br)c2[C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)CC1	963666141	JZWJTVAJAWYYEA-PNIUZAESSA-N	593.522	3.322	0	1	KGAF	
Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@@H]2CCCN(S(=O)(=O)c3ccccc3F)C2)c(F)c1	1772627262	ZMFWNLUEXNZOHI-LJQANCHMSA-N	557.623	3.481	0	1	KGAF	
CNC(=O)[C@H]1c2nc(C3CCC(NC(=O)COC)CC3)nc(-c3cc(C)ccc3OC3CC3)c2N[C@@H]1C	1772644354	MDJRIPVSVHYSQB-HXPZTIBPSA-N	507.635	3.426	0	1	KGAF	
CC[C@H](O)C[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@@H](C[C@]3(O)OC[C@H](C)C[C@@H]3C=CCCC[C@](C)(O)[C@H](O)C[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)C=CC(=O)O1)O2	2356465517	XFBIZERUVLEOBM-PZQIQHBFSA-N	726.945	3.408	0	1	KGAF	
CCCCC[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	2356703900	ZVYMCLIDNNTNCL-MLCGBBJPSA-N	534.606	3.090	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C	2356768346	OKWFLKIFQAURIN-PAISCNLLSA-N	651.808	3.225	0	1	KGAF	
CCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(OC)cc2)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)C(=O)[C@@H]1C	2356784273	NWYYTVNRVZZAIX-RZPWUVNBSA-N	672.864	3.008	0	1	KGAF	
CCC[C@@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4cccc(C(N)N)c4)=C3C2)c1	2356819894	FGCPQZHEFDTUAZ-AOYPEHQESA-N	548.684	3.229	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(CC3=CCNC(N)=C3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C@H](NCC)C=C1	2356828070	IRXVZPYYMYGFIV-DZLLRAINSA-N	618.731	3.194	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@@H](CCc2ccccc2)NC(=O)CN(C)C(=O)[C@@H](CCc2ccc(O)c(Cl)c2)NC1=O	2356839414	LUFQICSUKUWVRP-MFJJLRFCSA-N	876.452	3.234	0	1	KGAF	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	13151236	WOZAGNRRYWVTDD-WIOPSUGQSA-N	522.606	3.058	0	3	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O	72134216	CVZIUKBPLPTJBW-HOOSLVGPSA-N	585.683	3.476	0	3	KGAF	
COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC	4080819	UBXCBWAWOXYSJI-SLYNCCJLSA-N	501.967	3.243	0	1	KGAF	
COc1ccc(CCN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1OC	4182811	BPVABZLYZCDDQL-VSGBNLITSA-N	620.747	3.398	0	1	KGAF	
CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O	14976264	GRMCSCYPDCPNRA-WXFUMESZSA-N	502.548	3.436	0	1	KGAF	
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	15955258	GOMJZVKTHZVSTF-XZOQPEGZSA-N	528.650	3.458	0	1	KGAF	biogenic
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)on1)Cc1ccc(F)cc1	27075126	QUVSUMVCSBNNNS-SZEOJMJRSA-N	612.699	3.215	0	1	KGAF	
CCCCOC(=O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1	27867164	MHGLIIKLKDVRLO-NGDRWEMDSA-N	693.798	3.490	0	1	KGAF	
CC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O	29047423	BNKHUPLFRJHZRH-UHFFFAOYSA-N	551.672	3.046	0	1	KGAF	
CCO/C(O)=C1\C(COCCn2nncc2C(N)=O)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl	29487643	MXJRYPMWRPHLKA-KYLWWAFNSA-N	538.388	3.192	0	1	KGAF	
CC1=C[C@@H]([C@@H](O)[C@@H](C)[C@]23CC[C@@]4(CO2)[C@@H]2CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]2(O)CC[C@]34C)OC1=O	42834060	JMGKGIXAJGLKMN-OPKJVIMPSA-N	530.658	3.215	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)Cc2cccnc2)[C@@H](C)CO3)c1	95680039	HLKYTMHMHHNIED-BXOOBUKZSA-N	610.733	3.466	0	1	KGAF	
C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1	95773317	LNVPLDSXTNAJPQ-KJMNMTOCSA-N	709.863	3.476	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@@H]3[C@H](CO)O2)cc1	95900308	WDVMFXWGGYMVKP-RESCMLIYSA-N	509.603	3.460	0	1	KGAF	
N#Cc1cccn1CC[C@H](NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCC(C(F)(F)F)CC1	115829041	UMWPXFOMXPTAOX-FQEVSTJZSA-N	507.538	3.379	0	1	KGAF	
O=C(O)c1ccc(NC(=O)[C@@H]2c3ccccc3CCN2C(=O)C#Cc2cc(Cl)ccc2-n2cnnn2)cc1	145864492	AQSZNJRFIRMABH-VWLOTQADSA-N	526.940	3.130	0	1	KGAF	
CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1C(=O)N1CCc2ccccc21)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1C(=O)N1CCc2ccccc21)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C	150593706	QEPSCLPHRZEKFR-LVFDAWRISA-N	905.062	3.058	0	1	KGAF	
O=C(OC[C@H]1O[C@@H](n2ncccc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	169325886	GHSSWILMCWQGKF-MIRJVGOZSA-N	540.528	3.449	0	1	KGAF	
CC[C@@H]1CCCCN1CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1	195399459	IOLLNFYPCYTQBG-RQNYZPETSA-N	564.727	3.498	0	1	KGAF	
COCCCNC(=S)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O	219446131	SUWMOWQQMQKOGJ-TWHDSSIESA-N	574.143	3.244	0	1	KGAF	
CO[C@H]1CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc1cc2	238782530	BINQKWRSNMBDHS-QZLCNWOESA-N	566.743	3.096	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@@H]1O	255262793	ROKXRURUBUVHBD-GYSSGZLQSA-N	534.690	3.110	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cnncc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586914827	YOIKLXKAHJNNLW-OJDQHXRDSA-N	570.731	3.258	0	1	KGAF	
CC(=O)N(c1ccc(C)c(C)c1)c1nc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cs1	587317217	AHOCGANVBGYLFI-HJSWHDQHSA-N	690.727	3.395	0	1	KGAF	
COc1ccc(Cc2nc(C)c([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1OC	587318954	UJSLUFATDDJSNF-HXWRWISUSA-N	707.754	3.184	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2O	653746410	LUOBPMXMYSPZPO-CAQYPJOUSA-N	652.693	3.429	0	1	KGAF	
CCOC(=O)C(C[C@H]1C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N[C@H]12)C(=O)OCC	1772638105	KXRAVDZMEFDRDP-LZDOVTADSA-N	812.951	3.161	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)O)c2O)n1)[C@@H](CC)N(O)C=O	1857575095	HRDQVCPUPGUDCG-WZONZLPQSA-N	544.605	3.177	0	1	KGAF	
CCOC(=O)c1cn(CCn2cc(C(=O)OCC)c(=O)c3cc(F)c(N4CCN(C)CC4)c(F)c32)c2c(F)c(N3CCN(C)CC3)c(F)cc2c1=O	1857576578	GEMHSKDFQTVMCE-UHFFFAOYSA-N	728.744	3.430	0	1	KGAF	
CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O[C@H]5[C@@H](CO[C@@H]6OC[C@@](O)(CO)[C@@H]6O)O[C@H](O)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C)C(C)C	2356465931	LSWJDDFVSMHBIP-YVQVGKDNSA-N	855.116	3.166	0	1	KGAF	
CO[C@H](c1ccccc1)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@H](C)CO)N(C)C(=O)[C@H]([C@H](O)c2c[nH]c3ccccc23)NC(=O)[C@H]([C@H](C)C=C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O	2356478897	XGABDNSUMSTTJN-CUKQIUSMSA-N	959.199	3.023	0	1	KGAF	
CNC[C@]1(C(=O)O)O[C@H](Oc2cc3c4c(c2)-c2cc(O)ccc2Cc2cccc(c2)C[C@@H](O3)[C@@H]2c3ccc(OC)c(OC)c3O[C@@H]42)[C@H](O)[C@@H](O)[C@H]1O	2356495832	HBPCYXNLMBUAIF-OYAGWLARSA-N	713.736	3.062	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)NCCNc3ncccn3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	2356762379	VNOTVVGONPZJBD-NEKDWFFYSA-N	604.708	3.318	0	1	KGAF	
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1	26833222	FVLGQHJQXSNNFU-NDEPHWFRSA-N	541.677	3.362	0	1	KGAF	
C[C@H](CNc1cccc(CCS(=O)(=O)NS(=O)(=O)c2ccccc2)c1)NC[C@H](O)c1cccc(Cl)c1	27652335	IABOTPGCAUXJSC-CLOONOSVSA-N	552.118	3.314	0	1	KGAF	
CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OC[C@H](C(=O)O)O4)c(Cl)c2)CC1	28225769	JKIWMIGBZFKLHT-ZGHBNVOCSA-N	502.976	3.420	0	1	KGAF	
CCCCN(C)C(=N)NCCCC[C@H](C(=O)O)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1	28235693	GOMQNYGHYCGKFI-HSZRJFAPSA-N	562.689	3.495	0	1	KGAF	
C[C@H](NC(=O)c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccc1	28771342	WXQLXHGOKLKOED-XZZVZQAVSA-N	513.594	3.481	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@@H](O)CN2CCC(N3C(=O)CCc4ccccc43)CC2)C1	34804942	ZGOIFGITJRFQKU-VWLOTQADSA-N	642.620	3.435	0	1	KGAF	
CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(-c2nc(N)sc2SC)o1	40421021	MJHNZVJTBLERQV-UHFFFAOYSA-N	518.598	3.388	0	1	KGAF	
CCOC(=O)CN(C(=O)c1ccc2c(c1)O[C@@H](OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1	40865030	ZAFQXFCKRWUKCR-MUUNZHRXSA-N	516.554	3.079	0	1	KGAF	
COc1cc(/C=C/C(=O)O[C@@H]2C[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@@H](C2)N3C)cc(OC)c1OC	44388172	GNYNJIIKCOEBRO-ZVGLLKKGSA-N	539.581	3.271	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	66259955	BJGVNNNWFKRSOM-FEZVUREFSA-N	582.550	3.462	0	1	KGAF	
O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O)N1CCNCC1	66260053	FCLQTYQFECIMBU-UHFFFAOYSA-N	543.712	3.447	0	1	KGAF	
O=C(c1ccc(F)cc1)N1CCN(CCN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1	73222192	ALUWLRFPKAHWAV-UHFFFAOYSA-N	538.645	3.438	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC	82166113	RMHPQQFMDSHVSM-DNQXCXABSA-N	518.724	3.298	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	82198486	RBTRKPYJGHXVCD-DNQXCXABSA-N	511.619	3.414	0	1	KGAF	
CC(=O)N(CC(=O)N(CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N(CC(=O)N(CC(=O)N(C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)Cc1ccccc1	95539797	MMBKKUMPIYXYCO-XDSPJLLDSA-N	782.040	3.374	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95715583	YHBHFYCRYPGHOF-STSQHVNTSA-N	507.628	3.311	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1	95819550	FZDXLENYXHKFRO-KFDHSVMUSA-N	629.736	3.414	0	1	KGAF	
CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95849580	UGHRLCJQQBYBPV-HJJDGDTKSA-N	512.651	3.349	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)N1CCCCC1	95901348	LAKKLMAURSLPRJ-XHYJFUKLSA-N	504.580	3.024	0	1	KGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1ccc(OCC(=O)N2CCC[C@H](C)C2)c(OC)c1	103205609	BQNZBCXXOWVVDN-IVCQMTBJSA-N	500.592	3.303	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104615043	YCWVKCCTSJFRSC-NSOVKSMOSA-N	605.688	3.484	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](CO)C(N)=O	150555108	MRCDHZSNHRPKED-NJCMUHGKSA-N	991.130	3.160	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	165630291	AYCAUYHPWFIXKO-XZWHSSHBSA-N	725.913	3.377	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CC[C@@H](F)C2)CN1	219005309	KZFDFKWTHOYHFL-SXSPYAJSSA-N	515.624	3.281	0	1	KGAF	
O=C(N[C@@H]1CSCCC[C@@H]1OC(=O)c1ccc(C(=O)[C@@H]2C(O)=CC=C[C@@H]2C(=O)O)c(O)c1)c1ccc(O)cc1	253633211	GMWGOKOUAIZYCL-KZTDQWPFSA-N	553.589	3.460	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)[C@H](C)O)CC1	299840358	VEDKPNPRFKDNNC-KRWDZBQOSA-N	577.045	3.351	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)C1	299881106	NKRUCKMBOPCGBS-TWJOJJKGSA-N	580.682	3.225	0	1	KGAF	
CC(=O)c1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586939129	ZLUMOJSVJUXMHH-NRFANRHFSA-N	521.647	3.268	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(=O)c4ccc(Br)cc4-c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281497	HHBROZJJECMIHL-LIZXJDQFSA-N	703.494	3.417	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2ccc(Cl)cc2O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282995	BASAVQUTWPCYGM-NDEKLWFNSA-N	649.048	3.199	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Br)c(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587284027	WXQXPASCQOECLS-ABPSVTMWSA-N	635.847	3.053	0	1	KGAF	
CC(C)C[C@@]1(c2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285046	JYNAIVMBVRNNAG-WQXFPOCQSA-N	613.059	3.491	0	1	KGAF	
C[C@]1([C@H]2C[C@@H]2c2c(F)cccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288736	IOZOTHQTLUYDSI-GIHHHUJLSA-N	629.033	3.251	0	1	KGAF	
C[C@]1(c2ccc(-c3ccc(C(=O)O)cc3F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291627	RYYZASRCBDVRDC-KQIFFABSSA-N	674.630	3.316	0	1	KGAF	
CCC[C@]1(c2c(C)c3ccccc3n2C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587297710	IWKOGVOVYWOWCC-IVEFGXDISA-N	631.678	3.392	0	1	KGAF	
COc1cc(C)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C(C)C	587306545	JQJQFOYRUDERHG-NSBDNBHFSA-N	608.640	3.078	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1-c1ccccc1	587308689	SRTOKCQNPDHSLF-ZRNVJYDMSA-N	628.630	3.313	0	1	KGAF	
C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317574	VWIGLUODTGJLSU-KKGXDKBJSA-N	702.709	3.107	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1	587839478	HHMKCENVRVVMKN-BLVKFPJESA-N	505.431	3.112	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2cccc(Br)c2N)cc1	587937658	UTWRREQUXRYQLY-CJVLOVQFSA-N	757.495	3.240	0	1	KGAF	
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H]4[C@H](C(=O)O)[C@@H]4C(=O)O)[nH]c3cc21	587970959	PKUGLFUKNSJJKF-QEIWAGNOSA-N	584.493	3.480	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)c(N3CCSCC3)nc12	962978075	RDALLAXNTPCJPI-BEFAXECRSA-N	506.962	3.176	0	1	KGAF	
COc1cc2c(cc1OC)[C@@](CC(=O)C(F)(F)F)(c1cnn(C)c1)N(C(=O)c1ccccc1N)CC2	963148995	CZGBRXLFYPIQEZ-XMMPIXPASA-N	502.493	3.483	0	1	KGAF	
COC(=O)C[C@@H]1C(=O)N(CC(F)(F)F)C=C[C@@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12	963182760	PLUTUQBEPVKCOP-AJLCLMPTSA-N	514.806	3.251	0	1	KGAF	
COc1cccc(N2N=C(C(N)=O)[C@@]3(CC2=O)c2cc(O)ccc2CCN3c2nc(Cl)nc3c2ncn3C(C)C)c1	963913790	DKZIEKWUKVESHD-MUUNZHRXSA-N	575.029	3.311	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CC[C@@H]3CNCC[C@@H]32)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772644804	WMZRPIUZVOVUOF-QRWLVFNGSA-N	570.988	3.310	0	1	KGAF	
CC1CCC(n2ncn(-c3ccc(C(F)(F)[C@@](O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)c2=O)CC1	1857762312	PEPCUSHKGNXOOK-PYDGXCHUSA-N	532.502	3.125	0	1	KGAF	
Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCNc4cccc5c4C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1	1911586696	JJAOWBPHOQZIJX-MHZLTWQESA-N	680.766	3.087	0	1	KGAF	
C[C@@]1(CO)[C@H]2Cc3sc(-c4ccccc4)nc3[C@H](CC(=O)NCCN3CCOCC3)[C@@]2(C)CC[C@H]1O	2356312384	WAGXCPWRKCBAIU-OUFOVPOWSA-N	513.704	3.064	0	1	KGAF	
CC(=CC=CC[C@H](O)C[C@@H]1CCC[C@H]2O[C@@](O)(CC[C@H]3CC[C@@H](O3)C(=O)O1)[C@H](O)[C@H](O)[C@H]2C)CC=CC=CCCO	2356586648	JJIXDMGVTIOVNJ-CNBKIHMCSA-N	578.743	3.384	0	1	KGAF	
CO[C@@H]1CC[C@@H](O)c2c1oc1c(O)c3c4c(c1c2=O)OCO[C@@H]4Cc1cc2c(Cl)c(C)n(N)c(=O)c2c(O)c1-3	2356694772	HISPDJCBAKRTDP-JHJVBQTASA-N	554.939	3.340	0	1	KGAF	
CNC(=N)N1CC[C@]2(CNCCO)C=C[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@@]52C1	2356809548	AQUUGRGWSLLQTG-YPRFDALRSA-N	606.808	3.077	0	1	KGAF	
COc1ccc([C@@H]2[CH-]C(=O)c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@](O)(C5(C6=NC=NC6)CCCCC5)[C@H](O)[C@@H]4O)c(OC4(O)CCCCC4)c3O)O2)cc1	2356874363	YVLFSJGABJJYHP-GROWSGFHSA-N	723.752	3.028	0	1	KGAF	
CCCCC[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	3977810	ZVYMCLIDNNTNCL-GFRRLMGDSA-N	534.606	3.090	0	3	KGAF	in-vitro
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2CC(C)C)cc1	755942	HOFRFADFAXFZEK-BDYUSTAISA-N	536.673	3.311	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)ccc3NC(=O)[C@@H]2Cc2ccccc2)cc1	756175	IPUKKQBANWYETG-URLMMPGGSA-N	556.663	3.199	0	1	KGAF	
CCOC(=O)CC[C@@H](C(=O)OCC)n1nc2ccc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])cc2n1	1662665	CGIDNMPQGASTPI-FQEVSTJZSA-N	528.953	3.004	0	1	KGAF	
COc1ccc(OC[C@H](O)CN2CCN([C@H](CNC(=O)c3ccc(OC)cc3)c3ccccc3)CC2)cc1	26165634	URQWJWPHOBMLGB-VAVYLYDRSA-N	519.642	3.232	0	1	KGAF	
CC(C)COC[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1	26658709	BRDWSYKDGOVQJG-NDEPHWFRSA-N	549.653	3.460	0	1	KGAF	
O=C(O)C[C@H](NC(=O)c1ccc(S(=O)(=O)NCc2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl	27553268	MTYPWYNHRRSEAM-SFHVURJKSA-N	627.118	3.359	0	1	KGAF	
Cc1c(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3C)C2)sc2ccccc12	28864155	RFUTZXKXQWZZAG-UHFFFAOYSA-N	503.672	3.198	0	1	KGAF	
CC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1	29037421	TYLAFXLTQJYGOT-MXUAVAHLSA-N	580.751	3.273	0	1	KGAF	
O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccccc3)C3CCCCC3)ccc(O)c2N1	43196404	DWLOHNBHLJCOJA-UHFFFAOYSA-N	508.663	3.239	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)CC(=O)N2	82166666	SQYUJJPBYVULCH-LJAQVGFWSA-N	526.637	3.038	0	1	KGAF	
COc1cc(N[C@H](C)CCCNC(=O)CC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O)c2nc(C(C)(C)C)ccc2c1	84634404	OCAKJVPCNOCQSM-OIBXWCBGSA-N	572.751	3.044	0	1	KGAF	
CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CCCCCC14CCCC4)C1(CCCC1)C(Cc1ccncc1)=C[C@H]3C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O	85507438	JGOPEDJVDMFVCO-ZDMCVJSHSA-N	811.999	3.118	0	1	KGAF	biogenic,in-vitro
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C(=O)CCC(=O)O)c2ccccc12)NC(=O)C[C@H]1NC(=O)[C@H]2C3CCC(CC3)N2C1=O	95609845	HLIHPODCOYBKPV-ZGMAXRNESA-N	788.902	3.218	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccn2)O3)cc1	95712172	FSMSFAKZRWTXCQ-BVFVYWQFSA-N	518.614	3.073	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95818737	LRVFOUUFOYKUDK-RLSLOFABSA-N	531.698	3.340	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95862601	QYYXGHRGMRCFCC-XOWTYJCDSA-N	538.601	3.148	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1	95901331	XQIKAWRGYKBNCI-HWMSKCLUSA-N	540.613	3.370	0	1	KGAF	
COC(=O)COc1ccc(Cl)cc1C[C@H]1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O	96170415	OVSMQGINKMZUGD-CQSZACIVSA-N	514.383	3.284	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)N1CCCC1)C(=O)c1nc2ccccc2o1	96908168	HTGFHWCBVMGVCC-URVUXULASA-N	538.626	3.038	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc5cccc(OC)c5o4)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105131853	LZWZKKIDRGWNPO-UYAOXDASSA-N	574.638	3.491	0	1	KGAF	
CCN(CC)CCCNc1nc(NCC(C)(C)CNC(=O)COCCOCCOC)nc2cc(OC)c(OC)cc12	105137556	XBMAOGJIGMCMTB-UHFFFAOYSA-N	578.755	3.025	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349255	WMCAEQASQDNTCO-WJIZCMGBSA-N	796.917	3.456	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)NCC(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@H](/C=C/S(=O)(=O)c3ccc(F)cc3)CCS(C)(=O)=O)cccc12	150592647	PGHUBWFTBIYDAU-JRQMDLISSA-N	776.906	3.097	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[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	169354030	ZTDKVMADJVBLJN-QSIHWEGDSA-N	910.108	3.470	0	1	KGAF	
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	254094437	VPUNMTHWNSJUOG-RYXIDLMQSA-N	534.690	3.110	0	1	KGAF	
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)CCC/C=C/[C@@H]3C[C@H](C)CO[C@]3(O)C[C@@H](O2)[C@H]1C	299844223	NORZLTHXFWGSAT-JUWQUIQLSA-N	901.141	3.160	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(C(=O)N(C)C)cc3[nH]2)NC(=O)OC(C)(C)C)cc1	586932742	QVGYFQFAUWTIMD-FQEVSTJZSA-N	585.731	3.292	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(C(=O)O)cc3[nH]2)NC(=O)OC(C)(C)C)cc1	586933176	YXGWLHXEDNYHPM-SFHVURJKSA-N	558.661	3.288	0	1	KGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(Br)cnc(Cl)c3[nH]2)cc1	586939657	CMJHWZKAMVPTHR-AWEZNQCLSA-N	512.817	3.324	0	1	KGAF	
O=C(CSCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)Nc1ccc(C(F)(F)F)cc1	587114220	QKNKXHGMIGMYHT-UHFFFAOYSA-N	514.551	3.475	0	1	KGAF	
CC(C)(C)OC(=O)N1CCCCC[C@H]1C[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587299279	FPQZLCZAIHHHCI-LOEXLWIPSA-N	671.740	3.224	0	1	KGAF	
Cc1ccc(-n2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c(C)c1	587300358	ZIILQBDACWIZSV-HJSWHDQHSA-N	615.635	3.045	0	1	KGAF	
Cc1ccc(C(=O)[C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587311219	PKRJNMGDYDAUJH-VWDUUNGPSA-N	654.668	3.291	0	1	KGAF	
CC[C@@H]1CN=C(Nc2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)S1	587321977	UPGCGQJPHOPCHT-XBWNKPKNSA-N	664.733	3.105	0	1	KGAF	
COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587697746	MPZHZYFWELSNFL-KPWVOAKYSA-N	510.791	3.345	0	1	KGAF	
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4ccc(-c5nnc(S)o5)cc4)cn1c23	1857579049	QLNAZVUWTCIXOB-AWEZNQCLSA-N	536.589	3.437	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)c1	1857752915	HPMZWNAUYGUQTC-UHFFFAOYSA-N	554.655	3.452	0	1	KGAF	
CO[C@H]1CO[C@@H](O[C@H]2[C@@H](OCC[C@@H](C=C[C@H](C)[C@@H]3C[C@H](O)[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C(C)C)O[C@@H](CO)[C@@H]2O)[C@H](OC)[C@H]1O	2356332562	HSNWVAHNEQGZIV-CXTXYYAISA-N	754.999	3.030	0	1	KGAF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(COC2CCCCC2)C(C(=O)O)=C3C1	2356359384	JPNKXCQWPXBAPH-IKFWFJJSSA-N	500.684	3.093	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)CC)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O	2356540727	IQWOZPMCQYCQOS-QJKSSRRJSA-N	661.844	3.379	0	1	KGAF	
COc1cc(C[C@@H]2CO[C@@H](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)[C@H]2COC(C)=O)ccc1OC(C)=O	2356600741	XIPFDPVFJRXXEM-LWMNVZSOSA-N	774.769	3.201	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(CO[C@H]2CCC[C@@H](NCCC(C)C)C2)C(C(=O)O)=C3C1	2356776916	KMXAKYGZXXZAIZ-JRAZPDFESA-N	615.860	3.070	0	1	KGAF	
CC(=O)O[C@@H]1CC([C@H](C)[C@H](O)[C@@H]2C[C@H](C)C(=O)O2)=C2CC[C@]3(O)C[C@]45OC(=O)C[C@@H]4OC(C)(C)[C@@H]5CC[C@H]3[C@]21C	2356779402	AFJWIMRRIPHKJI-LTPXFVBLSA-N	560.684	3.378	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NCc3ccccc3F)C2)cc1	169358783	POVLDDOGIROERE-VMPREFPWSA-N	636.699	3.157	0	3	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1	201485381	SVUHHHMRKTUASX-ZFHWZOLLSA-N	516.660	3.470	0	3	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21	788046	YTLRRAQMPFESFU-MHZLTWQESA-N	575.710	3.475	0	1	KGAF	
N[C@@H](Cc1cc(Br)c(Oc2ccc(O)c(Cc3ccc(=O)[nH]n3)c2)c(Br)c1)C(=O)O	1485059	BPCRJQJRJFLQHV-INIZCTEOSA-N	539.180	3.338	0	1	KGAF	
O=C1N(Cc2ccc3[nH]c(=O)[nH]c3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]c(=O)[nH]c2c1	26730682	ANKPUTRMKJLGNT-ZRTHHSRSSA-N	618.694	3.408	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O	29398691	UVQRCXCXWPXVHU-ORAKCPJSSA-N	688.829	3.239	0	1	KGAF	
COCCOCOc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@@H](O)[C@H](CC(=O)O)N2C(=O)c1ccccc1	44431003	WOFXLYGJQVCJPU-URORMMCBSA-N	534.565	3.022	0	1	KGAF	
O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccccc1	70460272	HBODNRVFZLKEGI-PXNSSMCTSA-N	515.364	3.325	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95605474	VCXGROJQVVTXEO-CEYNDMKZSA-N	581.135	3.340	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@@H]3C[C@@](O)([C@H](C)OC(=O)CCCCCCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2	95611125	QWZSBDMBEGKPNE-KCEWVACYSA-N	785.928	3.452	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C	95688939	UCVRUKRGUKDLJG-NXMSCROESA-N	515.582	3.057	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95735686	ZKVMCHGVVVSISB-DYLHXGEVSA-N	539.654	3.298	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95772580	ZSEYPCRPEDKTKW-FAWUNYRSSA-N	697.902	3.399	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95818490	PASOBABDDROUJK-CEYNDMKZSA-N	527.618	3.429	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95847509	YBTWCXCZWYRYBW-JXQFQVJHSA-N	502.656	3.475	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95854300	ISYFMJXYMJMUKD-OJLQRUNKSA-N	550.077	3.229	0	1	KGAF	
CSCCC[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC(C)C	96901096	FYLMSYAETQMSGP-ZFHPLSLASA-N	690.716	3.121	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2c(F)cccc2Cl)CC1	104286794	HMAGGRRZKBFVIG-NOZRDPDXSA-N	502.034	3.391	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104607324	QTCDYIFNJWIPOH-IEUSDUHPSA-N	534.609	3.362	0	1	KGAF	
CCc1nc(C)c(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CCCOC)C[C@@H]2C)C3(C)C)o1	114182493	BVCWXTJEBADDSC-CVEARBPZSA-N	501.632	3.123	0	1	KGAF	
COc1ccc(-n2nc(C3CCN(S(=O)(=O)C(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)cc1	145877514	RGXWFCOWYDFJRU-UHFFFAOYSA-N	523.619	3.094	0	1	KGAF	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC12C[C@@H]3C[C@@H](C1)CC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)(C3)C2)C(=O)O	150553014	GIAWKYMKJDSNPI-CHGORBBXSA-N	650.842	3.157	0	1	KGAF	
COC(=O)C[C@H](NC(=O)CNC12C[C@@H]3C[C@H](C1)CC(NC(=O)[C@@H](CCCCN)NC(=O)OCC1c4ccccc4-c4ccccc41)(C3)C2)C(=O)N[C@H](C(=O)OC)C(C)C	195347119	VOCAMHMGGUIVNV-CLEJKMQGSA-N	816.997	3.182	0	1	KGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NS(=O)(=O)CCN3CC[C@H](O)C3)no2)cc1C#N	208438124	DVHKZMGUWBXEBD-GBXCKJPGSA-N	537.642	3.036	0	1	KGAF	
COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(O)C=C3[C@H](CC[C@]4(C)[C@@H]3CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O	238768349	YCYOSVKUIZDMEZ-GYTSJASCSA-N	572.651	3.304	0	1	KGAF	
CCc1[nH]c2nc(Sc3ccc4c(N5CC[C@@H](N)C5)nc(C(=O)O)nc4c3)nc(N3CC[C@H](N)C3)c2c1Cl	299844826	NKTFEWUSDITPCC-OLZOCXBDSA-N	554.080	3.041	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	299877098	GSVNUGJLGPCHDO-VIZSFHNOSA-N	519.038	3.477	0	1	KGAF	
C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2OC)c1	473095713	XONBNOLYXWAWMY-UHFFFAOYSA-N	503.607	3.148	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cccc(C(N)=O)c3[nH]2)c(C)c1	586933191	ZGCJNMWKEWTXKH-FQEVSTJZSA-N	571.704	3.436	0	1	KGAF	
Cc1cc(Br)ccc1-n1cccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282433	OWYDFZRCJQOTSM-NSBDNBHFSA-N	680.504	3.499	0	1	KGAF	
Cc1ccc([C@]2(c3[nH]c4ccccc4c3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587304599	SUSYIPAWRORCCT-NVKXAKRZSA-N	695.677	3.328	0	1	KGAF	
COC(=O)c1cccc(COc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587305541	FTJMLTCVURLXTI-MNWQGOSSSA-N	686.666	3.003	0	1	KGAF	
CN1[C@H](C(=O)Nc2ccccn2)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O	587531651	MDTSJWOPOCOYJV-VPUSJEBWSA-N	503.580	3.463	0	1	KGAF	
Cc1ccc2nc(N3CCN(C)CC3)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1	587796264	PVPANMHHBSQSMT-NYHFZMIOSA-N	500.416	3.280	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]1(c1ccc(F)cc1)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1	963685245	GHLVIFXDGLEQGU-RKYZPUHBSA-N	669.754	3.011	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1[C@@H](C(=O)c1ccccc1)c1ncc[nH]1	963732923	VCRRGHDXJUJQPI-ASDGIDEWSA-N	524.577	3.231	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(N3CCCCC3)n2)cc1	1857558287	RNJQFPNGJZGZIQ-UHFFFAOYSA-N	501.634	3.369	0	1	KGAF	
O=C(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)N3CCc4ccccc4C3)CN2C1=O)OC1CCCC1	1857742635	LHTSRWWRDUEGCI-IVYVMHIUSA-N	739.892	3.192	0	1	KGAF	
C[C@@H]1C[C@@H]2O[C@]3(C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@@H]7O)CC[C@@]67C[C@]57C[C@@H](O)[C@]4(C)[C@H]13)O[C@@H]2C(C)(C)O	2356552862	FTBSUGCQOXDFJU-UKPIXWJLSA-N	620.824	3.121	0	1	KGAF	
CCCCCC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)N1CCOCC1	2356578639	ZFOQUTXUBIFEQN-RNIIPFGESA-N	507.697	3.326	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)OC(=O)C(=CC[C@@H]43)[C@H]56)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1	2356639434	PUKRXQDEPWUWRC-QRNIKEQNSA-N	792.916	3.213	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C[C@@]3(OC(C)=O)[C@@H]([C@H](OC(C)=O)[C@]4(O)[C@@H]5CC(=O)O[C@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@@]13C)[C@@H]2OC(C)=O	2356639577	VGUYBWJXTOTJBG-ZVRHVVPUSA-N	630.687	3.436	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356688304	VABCJXJBSCOYDW-ZJAFGLQBSA-N	520.674	3.037	0	1	KGAF	
COc1ccc([C@@H]2[CH-]C(=O)c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@](O)(C5(C6=NC=NC6)CCCCC5)[C@@H](O)[C@H]4O)c(OC4(O)CCCCC4)c3O)O2)cc1	2356874365	YVLFSJGABJJYHP-WPIBACOQSA-N	723.752	3.028	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1	17544889	UBFPHUSCZHEFNG-SANMLTNESA-N	537.620	3.457	0	3	KGAF	
O=C(N[C@@H]1CCC[C@H]1OCc1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	13474183	OVJZHEDXGAPGDA-XMSQKQJNSA-N	507.495	3.306	0	1	KGAF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)CON1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	26397078	ASYDZESOXVSRHJ-NEWQTPISSA-N	587.673	3.363	0	1	KGAF	
NC(=O)N1CCN(C2CN(CC[C@@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1	27564647	BGDPOOZYXVGESF-VWLOTQADSA-N	508.494	3.034	0	1	KGAF	
CNCCNc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc2s1	28523394	JSSJWJPFDHRFMY-OPUPNEDUSA-N	661.847	3.034	0	1	KGAF	
CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(NC[C@H]2C[C@H]2C)nc(N(C)S(C)(=O)=O)c1	28953569	NWXMMDTWUBTQIQ-QQUTXWOLSA-N	501.697	3.404	0	1	KGAF	
CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)NCCOC(=O)C[C@@H](C(=O)O)S(=O)(=O)O	31334060	LXPYJMSGVMOMOS-HYVMVLATSA-N	521.673	3.385	0	1	KGAF	
Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CC5CC5)c5cc(F)ccc54)CC3)CC2)ccn1	38853252	KARTZJAENYQGIZ-UHFFFAOYSA-N	506.626	3.405	0	1	KGAF	
CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C[C@H](O)[C@@](C)(O)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3	72283839	DIYOMPRXWIVKHX-GICQVOKESA-N	576.727	3.354	0	1	KGAF	
CN(C)CCCN1C(=O)c2cc(NC(=O)CCN3CCCC3)cc3cc(NC(=O)CCN4CCCC4)cc(c23)C1=O	73160276	ZZRFFZKPOVXWFM-UHFFFAOYSA-N	562.715	3.236	0	1	KGAF	
C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCc2ccccc2O1	73165019	ARLDXWFDMIMAAS-ABNZCKJZSA-N	555.119	3.112	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCc1ccccc1N	82084163	KEHFTGNSRCBQDQ-DEOSSOPVSA-N	517.611	3.319	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)OCCN(C)C)cs2)c1	82086150	MKTUYLZSBFLZQT-JOCHJYFZSA-N	513.616	3.247	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	82213870	AIYFEAXNAUEIOQ-VPHKFGTKSA-N	505.571	3.179	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1	82235563	AFJPWRWPTFRNPP-LPPUWEFUSA-N	506.647	3.116	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	82236671	QKPMPZHUGIXXBM-KAULMNLWSA-N	525.115	3.108	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)/C=C/CCOC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C	95542490	BNBDQFKAXICEEA-HCLONTBVSA-N	823.889	3.042	0	1	KGAF	
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](NC(=O)c4ccccc4)[C@@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95542865	RNAMJRRGAKLJRS-XTSAHDJPSA-N	811.881	3.165	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95600816	LJZXIHRRBJCZJL-RPPIVITFSA-N	564.104	3.158	0	1	KGAF	
COc1ccc(CN2CC3(CN(C(=O)Cc4ccncc4)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)cc1	95666276	WYNBCLJGAUHMET-SANMLTNESA-N	512.610	3.452	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1	95702227	KQLIECALNJASHC-RZQQEMMASA-N	517.486	3.256	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1	95726652	SQOMVNYVTKQJPF-RRQZXNHTSA-N	534.650	3.146	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95819602	ZMMDKPDQHKDHMZ-WURXVLGASA-N	649.763	3.105	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95820992	QPGMDEPNDHHUAC-RZDWVWPCSA-N	691.873	3.337	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95826491	SGMICWNHOXKECI-MHPIHPPYSA-N	615.671	3.446	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95835256	LPGYQMOCGVTLEG-CZBREUMFSA-N	647.772	3.045	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@H](C)O2	95846041	HWNPXKMEKYPYHZ-RNLGNXJRSA-N	636.816	3.066	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CCN(C(=O)C2CCOCC2)CC1	95868880	RMVIFTWNUTWRTG-JOCHJYFZSA-N	510.660	3.469	0	1	KGAF	
CC[C@@H](COC(=O)CCC(=O)N1CCOCC1)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)CCC(=O)N3CCOCC3)c3cccc(Cl)c3)c2)n1	96142377	CPUZYPRWPRMGDN-IGYGKHONSA-N	782.295	3.460	0	1	KGAF	
O=c1ccn(COCCCS(=O)(=O)C[C@H](c2ccccc2)c2cccc(OCC3CCC3)c2)c(=O)[nH]1	96172670	ARZGTXDJIXXYIS-RUZDIDTESA-N	512.628	3.327	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(F)cc2Cl)CC1	104215699	MMWQOBNLMNKXFJ-ZCYQVOJMSA-N	502.034	3.391	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C2)c1	104628536	ZLDKDGIVPOQEHN-RQKPWJHBSA-N	579.694	3.402	0	1	KGAF	
COC(=O)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1	145556807	NWWLPADTKHUGGJ-UXHICEINSA-N	525.569	3.281	0	1	KGAF	
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	195419874	OZVBMTJYIDMWIL-QDEBIFFPSA-N	654.606	3.193	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)nc3c2C(=O)N(CC)CC(C)(C)O3)cc1F	205317619	IKDCZWUYUQEPAX-HNNXBMFYSA-N	500.575	3.282	0	1	KGAF	
COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N=C(N)N(CC2CCN(S(C)(=O)=O)CC2)C1=O	205939801	NQXPWUXNXKQULD-KEEXFBPLSA-N	542.746	3.185	0	1	KGAF	
CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)sc4c3)cc2)C1	222080626	FKJUBJUFAXWLKR-VWLOTQADSA-N	710.778	3.250	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)C[C@@]3(COC(=O)C3)CO[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@@]21COC(C)=O	238762156	DUZOOOSCCTVNJB-LJYDZDICSA-N	548.629	3.047	0	1	KGAF	
CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(OCCCN4CCN(c5cccc(Cl)c5)CC4)C(=O)[C@H]31)[C@H](C)C2	253667984	UDRTUFZNVUDRLU-PEZVSODSSA-N	516.038	3.303	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	299879421	KRFNPJQBLUQDOZ-ZZXHUEHTSA-N	551.684	3.294	0	1	KGAF	
CC(C)[C@](C)(NCc1ccn2nccc2n1)c1cn([C@@H](CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1	473153721	CROWHGLIUOMOOH-SIBVEZHUSA-N	611.622	3.162	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(N4CCCC4)cc2C(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292195	UNYKKBLLLLGFKF-JQEKMVKZSA-N	659.610	3.256	0	1	KGAF	
CC[C@H](C)c1ccc(OC)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587307404	MNMIXANCUJCVRL-SPCGYAOYSA-N	608.640	3.159	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCCC(C)C	587308926	QJBBIBYSKWNRSD-HJSWHDQHSA-N	638.666	3.071	0	1	KGAF	
CSc1ccc(C(=O)CC[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587312477	AZCIFNZSKBVENQ-NSBDNBHFSA-N	638.691	3.040	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4cccc(O)c4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317942	YQONITVRHQCLAT-QVOCDDILSA-N	614.603	3.010	0	1	KGAF	
O=C(O)[C@@H]1[C@H]2Cc3nc4nc(O)nc(O)c4cc3[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21	587559513	ZARXGGMKRSAAMS-LEDOBFOHSA-N	510.506	3.410	0	1	KGAF	
CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O	587763157	XFCOMJSLPRTCSR-BSNNYGBQSA-N	507.356	3.394	0	1	KGAF	
NS(=O)(=O)c1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1	1772625463	RLFLFPCKSKIEKK-PVFTVIPPSA-N	539.051	3.281	0	1	KGAF	
O=S(=O)(Nc1ccc([C@]2(O)CSC(=S)N2CCc2cccnc2)cc1)c1ccc2c(c1)OCCO2	1857636469	MATDJTCLUQXLIS-XMMPIXPASA-N	529.665	3.375	0	1	KGAF	
CCC1([C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C2=C3CCC(Cc4ccccc4)=C[C@H]3C(=O)O2)CCCC1	2356304711	BVSFCLOATBYIHO-XHHBKWMTSA-N	641.787	3.326	0	1	KGAF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(-c3ccccc3)nc1[C@H]2CC(=O)NCCN1CCOCC1	2356312385	WAGXCPWRKCBAIU-PXJWXBAJSA-N	513.704	3.064	0	1	KGAF	
COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(=O)CCCC(C)C)c(C3CCCC3)cc2c1	2356352147	NXKGDWDBHBSBRC-OLMVTEPOSA-N	532.630	3.399	0	1	KGAF	
CC1=CC[C@H]2C[C@@H](C[C@]3(C[C@H](O)[C@H](C)[C@H](C(C)C)O3)O2)OC(=O)[C@@H]2C=C(C)[C@H](O)[C@@H]3OCC(=CC=C[C@H](C)[C@@H]1O)[C@@]32O	2356397002	CZMBJLNTFCNLGQ-AHWQTHIZSA-N	588.738	3.112	0	1	KGAF	
COc1c(OCNCCC(C)C)ccc2c1O[C@@H]1c3c(cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3-c3ccccc3)OC[C@H]21	2356773517	BGQMAPQPUKAUGC-GRKDFJLISA-N	637.682	3.215	0	1	KGAF	
C[C@H]1[C@@H]2C[C@@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C[C@H](C)[C@@H]43)[C@@H]2CC[C@@H]1[C@@H](C)[C@H]1CC[C@@H](C)CN1C	2356776324	WFFIJRUEEJKLRH-UHBINDIMSA-N	591.830	3.088	0	1	KGAF	
CNC(=N)N1CC[C@]2(CNCCO)C=C[C@@H]3[C@](O)([C@@H]4CC[C@@H]5CC[C@@H]6C=CC=C[C@@H]6[C@@H]5O4)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@@]52C1	2356811733	BFYNIGCHMUSRGQ-JPOFKIPCSA-N	632.846	3.465	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O	2356817169	DIJPHAVBBAOWBD-CHNPTNSZSA-N	728.976	3.088	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(N)cc1	14954106	KFUNUQZZJWGUMU-SJDFTCMESA-N	545.702	3.181	0	1	KGAF	
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1	27636973	ZYEARMCMMUIGKC-RUZDIDTESA-N	604.675	3.377	0	1	KGAF	
CN1CCN(CC(=O)Nc2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1	28339579	UBWCFTVMEDMMPH-HOOSLVGPSA-N	523.124	3.059	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1	28763581	ZPWKVMAYCMIMPO-JQPUVWCXSA-N	683.847	3.168	0	1	KGAF	
O=C(c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1)N1CCC1	28870237	YHJWIIDATXEAMQ-UHFFFAOYSA-N	504.631	3.276	0	1	KGAF	
Cn1c(=O)c2c(-c3ccc(S(C)(=O)=O)o3)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O	42852157	OOMGQPYWFVFEKS-UHFFFAOYSA-N	540.001	3.220	0	1	KGAF	
COc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21	43746555	IUQKPEWTPWWDDM-YKMVQJSNSA-N	508.578	3.468	0	1	KGAF	biogenic
Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccs2)s1	71332020	BKRSALHFUQRNDH-GMKZXUHWSA-N	524.668	3.218	0	1	KGAF	
COC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](O)[C@H](N)C2)C1	72118431	DMVULLKTJWOQJO-YWHUKLHMSA-N	541.664	3.462	0	1	KGAF	
COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](C(C)C)C2=O)c1	73168944	UQKUYECLNCZEAK-YSQWDHOWSA-N	517.617	3.044	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4ccc5[nH]nnc5c4)CC3)nc(NCc3ccccc3)c2cc1OC	82118444	ADFFQTJVFCJLSN-UHFFFAOYSA-N	524.585	3.493	0	1	KGAF	
O=C1O[C@@H]2[C@H](O)CO[C@@]23O[C@@H](c2ccc(O)cc2)[C@@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)[C@@]13O	85884489	BCXLPQSOXFZGRX-HPZJBWDDSA-N	628.586	3.079	0	1	KGAF	
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCCCNC(=O)c4cn5c6c(c(N7CCN(C)CC7)c(F)cc6c4=O)OC[C@@H]5C)cn1c23	95549112	QGOSOPFTZBGQGJ-DQEYMECFSA-N	788.897	3.335	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1	95753530	RGRLROMATPOZOC-RJESQKRESA-N	590.743	3.021	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)O3)cc1	95772672	IUQZJOHZICLGIR-CPVANYHMSA-N	655.836	3.183	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@@H](C)CO)C2=O	95833094	VLURIVICUIVDNA-JXQFQVJHSA-N	526.634	3.267	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95837600	KTRUNVNRJNVDIN-DVHCVUMVSA-N	635.736	3.176	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95853981	CBULECKJAZQIBE-GLDPYIMESA-N	585.645	3.437	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95860415	AFFDOWPWANEFDA-WENCSYSZSA-N	601.747	3.337	0	1	KGAF	
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1	98208924	DAQSBCFYXOITIO-CRNKYVSFSA-N	680.799	3.095	0	1	KGAF	in-vitro
O=C(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)N3Cc4ccccc4C3)CN2C1=O)OC1CCCC1	150601919	HSQUOCSCMNISKW-SVQCTWQCSA-N	725.865	3.149	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	165595954	AURMUEQORREHFB-VSGBNLITSA-N	662.850	3.221	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	165596316	AURMUEQORREHFB-NSOVKSMOSA-N	662.850	3.221	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)NCCC(=O)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	169365237	CJHMTODCZJXYBM-DNCPDDFDSA-N	926.969	3.374	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)C[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1	169373105	IRVGSOYIZUFASQ-MRVHEFOLSA-N	698.902	3.364	0	1	KGAF	
CCOC(=O)c1c(-c2ccncc2)nc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C(N)=O)cc1	196849148	IEFFACKAZDJCSC-UHFFFAOYSA-N	528.529	3.308	0	1	KGAF	
COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nc(C3CC3)cs2)=N[C@H]1c1ccc(F)cc1Cl	215332739	KBJAYOIJFNYSEN-ICSRJNTNSA-N	534.997	3.117	0	1	KGAF	
CC(C)C[C@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(cc2)/C=C\NC1=O	238768735	UGXWWFQLBWKALP-QUQHWYIISA-N	557.695	3.321	0	1	KGAF	
CCCCOC(=O)C[C@@H](C)C(=O)Nc1ccccc1C(=O)OC[C@]12CC[C@H](OC)[C@]34[C@H]5C[C@@H]6[C@H](OC)[C@H]5[C@@](O)(C[C@H]6OC)[C@](O)([C@@H](OC)[C@@H]13)[C@@H]4N(CC)C2	255205589	DGZCKGSTKCCGOW-ZVBZOBPQSA-N	756.934	3.444	0	1	KGAF	
C[C@H]1CCCCCC[C@@H](C)C(=O)O[C@H]2/C(=C\Cl)C=C3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@]32O5)[C@@]4(O)[C@@](C)(O)C1	255286687	ZCDHQVMLPIKRFK-BMFIZYCBSA-N	717.252	3.324	0	1	KGAF	
COC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)C[C@H]1N	261153350	PJGYOXBIUJBVPM-ORPQDFNRSA-N	614.625	3.319	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(F)cc(C(=O)O)c3[nH]2)NC(=O)OC(C)(C)C)cc1	586931721	BBGPKMRHPNPRAZ-KRWDZBQOSA-N	576.651	3.427	0	1	KGAF	
CC1=C(c2ccc3nc(CCNS(=O)(=O)c4cc(Br)ccc4Br)[nH]c3c2)NNC(=O)C1	586943533	ZTIPVMWZYVZTAV-UHFFFAOYSA-N	569.279	3.364	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC(=O)Nc1ccccc1Cl	587283187	CHZMHGRJDFTHBC-FKHDBAIDSA-N	736.126	3.317	0	1	KGAF	
Cc1ccc(S(=O)(=O)n2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3ccccc32)cc1	587318481	HPTDNXJWIAVCDJ-QPBKTWBUSA-N	715.733	3.137	0	1	KGAF	
CN1[C@H](C(=O)Nc2ccccn2)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O	587610346	BTMDSLFJMQEGPR-AQHOXQCLSA-N	543.557	3.286	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C[C@H]2NCCC[C@H]2O)(Cn2cnc3ccccc3c2=O)N1	587791180	FPRHMLRJOSZYDQ-XOAJZLGRSA-N	515.427	3.231	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12c1ccccc1OC(=O)[C@H]2CN1C(=O)c2ccccc2C1=O	963144666	LZDXGCHBJZHTSK-WFISCICHSA-N	575.599	3.465	0	1	KGAF	
Cn1c([C@]2(C3CC3)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)nc2ccccc21	963686414	KLSIOWSLRDMJTI-UUOHFWCXSA-N	510.594	3.340	0	1	KGAF	
Oc1nc(N2CCN(c3ncccn3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc(-c2ccc(F)cc2)cs1	1772633794	BIUMCHXTAVCRIY-LJQANCHMSA-N	533.637	3.392	0	1	KGAF	
O=C1CCc2cc(S(=O)(=O)Nc3ccc([C@]4(O)CSC(=S)N4Cc4cccnc4)cc3)ccc2N1	1857751382	SIMFXOGXJHOGDJ-XMMPIXPASA-N	526.665	3.446	0	1	KGAF	
COc1cc2c(O[C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)COC3=O	1857756679	SLNMQTGWJACQKY-VLRDDJHDSA-N	638.578	3.453	0	1	KGAF	
N=c1cc(C(F)(F)F)c(-c2cc(C3(S(=O)(=O)c4cccc(F)c4)CC3)nc(N3CCOCC3)n2)c[nH]1	1857761548	LESWEGHJBSSCQS-UHFFFAOYSA-N	523.512	3.409	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@](C)(O)[C@](C)([C@H](CC2=CC(=O)OC2)OC(C)=O)[C@@H]2CCC=C(C)[C@@]12C	2356335789	CXZGGRDSOZLEIU-UTSJLJHDSA-N	520.619	3.424	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@H](C)[C@@]13OC(C)(C)[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(=O)c1ccoc1)[C@H]3OC(C)=O	2356395360	OKTFNZXXCUYYLC-AYCLAGRCSA-N	674.652	3.185	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H]2C=C3[C@@H]4CC(=O)O[C@H](C5=C[C@H](O)OC5=O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@H](CC(=O)OC)C1(C)C	2356513126	SRKFIGKYKHKVIX-VREWSNALSA-N	584.662	3.365	0	1	KGAF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356533564	KKQQPVXVNRLUKV-GHPFIHHVSA-N	564.760	3.228	0	1	KGAF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5CCC[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356577543	HGHDGOQXDUNVGT-RWBBWDRFSA-N	706.914	3.418	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O)CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	2356655062	WDMVDZAINQLOMZ-YJMGNAKKSA-N	869.099	3.092	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=CC(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@@H](O)C[C@H]3C[C@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4CC(=CC(=O)OC)C[C@@H](C=CC(C)(C)[C@@]1(O)O2)O4)O3	2356695541	LJHLORJKOHOIPQ-UONIEPEZSA-N	852.968	3.168	0	1	KGAF	
CCC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@]3(COC(C)=O)[C@@H](O)C[C@H]4[C@@H]([C@H]3[C@@](C)(OC(C)=O)C(=O)[C@@]2(O)C[C@H]1C)C4(C)C	2356712346	ZSLMYYBJYKRANS-CGOJHHMPSA-N	628.715	3.028	0	1	KGAF	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)N3[C@@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1	2356839713	LXIBMAAOQLEWGE-OUALXPAPSA-N	520.626	3.445	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@H](C4(c5ccccc5O)CCCCC4)C=C[C@]32C(=O)O)ccc1O	2356864967	WIFCSHNOLPGGBH-HEQXTJCESA-N	839.895	3.163	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)C(C)=C[C@@H]2[C@H](OC(C)=O)[C@](C)(O)C[C@]2(O)C(=O)[C@@H](C)C=CC(C)(C)[C@H]1OC(C)=O	2356875533	ZRBOGSQITRZXJM-AKFIQRSHSA-N	614.688	3.257	0	1	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	768245	KZQRWEXZHLIQDL-SANMLTNESA-N	550.656	3.214	0	1	KGAF	
COc1cc(C)c(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NCc2cc(Cl)ccc2-n2cnnn2)c(C)c1C	14950194	GHSSNLVCKZBAIY-AZGAKELHSA-N	585.130	3.290	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@@H]2CC(=O)N2CCC2)cc1	26183804	ZJCVOHVQUWQEPQ-QHCPKHFHSA-N	600.166	3.384	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5ccccc5[nH]4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	27310001	GJYYKQQBIMRLPA-UHFFFAOYSA-N	596.692	3.417	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@@H](O)[C@H](c1ccccc1)N(C)C	27312504	BAMOWEPNOWRITR-RAROPTEOSA-N	683.795	3.390	0	1	KGAF	
CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C	28007774	CTXABLDXCRFKKK-UDFVPUEDSA-N	540.790	3.148	0	1	KGAF	
C[C@H](N[C@@H]1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](N)Cc2ccccn2)CC1	28134531	DVKVPUUOBURZAC-DIMJWAADSA-N	618.226	3.084	0	1	KGAF	
O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccc(Cl)cc2)O[C@]23C(=O)c4ccccc4[C@@]2(O)OC(=O)[C@H]13	28650736	MLWATWUXSQUXIY-JKTXWULPSA-N	519.893	3.348	0	1	KGAF	
CCc1cn([C@@H]2O[C@H](CNC(=O)[C@H]3c4ccccc4Oc4c(-c5ccccc5)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O	29391502	MIBQNJNKTMEZGY-OFBRLNSMSA-N	557.578	3.416	0	1	KGAF	
CC(C)/C=C/C[C@@H]1CN(C2CCCC2)[C@H](O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O	49679519	ZPRFVAJFXGJDPA-ILZYZNBLSA-N	538.692	3.178	0	1	KGAF	
C[C@@H]1c2ccccc2CN(C(=O)[C@H](N)Cc2ccc(O)cc2)[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	49760131	FHYMFNMJTKMYQF-INFFJWBVSA-N	648.760	3.316	0	1	KGAF	
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc5c(c4)C[C@H](C(C)C)O5)c(=O)oc3c2C)OC1(C)C	49783726	YNRLZXZXAKJHIR-DTZBCZQKSA-N	612.632	3.372	0	1	KGAF	
COc1cc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nc(OC)n1	72131686	VJDZLQFGWZIZPN-FQEVSTJZSA-N	665.569	3.487	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)c3cc(OC)c4ccccc4n3)nc(NC[C@@H](C)O)c2cc1OC	82118681	OOAUVFIHPDDZMD-MRXNPFEDSA-N	520.590	3.229	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1	82214166	PBJQZEXILNVRMI-SVBPBHIXSA-N	518.610	3.112	0	1	KGAF	
O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)[C@@H]1CCCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F	95581532	NQFRITQTCVVWDE-RRPNLBNLSA-N	565.605	3.127	0	1	KGAF	
O=S(=O)(CCCO)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12	95594128	NLHKTLOQKHZXSJ-NYDSKATKSA-N	551.029	3.272	0	1	KGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95604095	JTCZGLOUSBJUER-JKSBSHDWSA-N	553.530	3.337	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2c(C)noc2C)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95837032	PNSFUTWOPPXSCO-GAKIBJFNSA-N	615.709	3.485	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	104645833	IVQLCNNFMNNVDQ-RPBOFIJWSA-N	543.686	3.367	0	1	KGAF	
COC(=O)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1	148042711	UIANBHKOLNGHDL-KUHUBIRLSA-N	533.919	3.408	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169713281	GDWNAJGFHLZQOE-DQWQHVLESA-N	812.018	3.091	0	1	KGAF	
CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(N5CCCC5=O)cc4)o3)cc2Cl)CS1(=O)=O	208950881	GJCYRUCRPPSGON-NRFANRHFSA-N	521.024	3.050	0	1	KGAF	
c1ccc2nc(OCc3cn4c(-c5ccc(N6CCNCC6)nc5)cnc(N5CCOCC5)c4n3)ccc2c1	222031241	UONBFBUDXCNJLA-UHFFFAOYSA-N	522.613	3.165	0	1	KGAF	
NS(=O)(=O)NCc1nnc([C@H](c2nc3ccc(-c4ccc(C(=O)N5CCOCC5)c(Cl)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1	222336896	SMWIKHQGVFQHQV-AREMUKBSSA-N	703.224	3.470	0	1	KGAF	
Cc1ccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2CCN2CCOCC2)cc1	299876819	GIEUMKITEBLXPD-HZCBDIJESA-N	518.662	3.442	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)cccc12	586934222	CWKKLCLVDORXRI-AWEZNQCLSA-N	584.028	3.479	0	1	KGAF	
CCCCC[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310905	MUTFDZYJZVPPDN-NSBDNBHFSA-N	592.641	3.372	0	1	KGAF	
Cc1cc([C@@]2(C(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)s1	587312733	CDTUHGFOMAQNSH-CVIZDBQZSA-N	598.670	3.126	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@H](c4ccccc4)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313232	UKCBXDHYNPTFJY-FCTUCJTKSA-N	624.642	3.327	0	1	KGAF	
C[C@]1(c2ccccc2-c2ccc(C(=O)O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315688	GVZXOLWECAXIJQ-KQIFFABSSA-N	656.640	3.177	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc4c(c3)OCO4)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC	587517328	KYWWDLXYQGGHNF-HHHXNRCGSA-N	519.510	3.020	0	1	KGAF	
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	888075729	ZDZOTLJHXYCWBA-KGPXQYHHSA-N	807.890	3.260	0	1	KGAF	
CCOC(=O)C1=CN(C2CC2)c2nc(Cl)c(F)cc2[C@]12c1ccccc1C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)N2C(C)=O	961784824	LSSIERXOIJPLSL-ITAFUGMPSA-N	662.118	3.239	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(CSc1nc(C)c(CCO)c(O)n1)c1ccc(Cl)cc1	961949126	JDMHZGPSEFZVQW-FHFPRHJOSA-N	690.222	3.406	0	1	KGAF	
COc1ccc2c(c1)[C@]1(C(=O)[C@@H](c3ccccc3)O2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961953508	SRODXFPLCLBDHF-CBOGTRIESA-N	619.674	3.333	0	1	KGAF	
CCOC(=O)[C@H](OC(C)=O)[C@]1(C)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962972231	QSRZGCMSOXHBLO-IMMPPIQLSA-N	573.982	3.009	0	1	KGAF	
COC(=O)C[C@H]1C(=O)N(Cc2ccc(OC)c(OC)c2)C=C[C@@]12NCC1(CCOCC1)c1cc(OC)c(OC)cc12	963194104	XGPGTBUHETUIKS-FWUCURJTSA-N	566.651	3.303	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@](Cc2ccncn2)(c2ccc(F)cc2)N1	963683355	ARINNHXVJLYWHU-VWYPKUQYSA-N	526.568	3.134	0	1	KGAF	
Cc1cc([C@H]2CN(C(=O)c3ccc(F)c(I)c3)CC(F)(F)C2)n2ncnc2n1	1772590266	BCKWAMYDZGLZLN-GFCCVEGCSA-N	501.250	3.441	0	1	KGAF	
CCCC(=O)NC1CCN(c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@H]5OC[C@H]6O)nc4cc3Cl)cc2)CC1	1772624009	LBJWQCDVKLNFOI-YENTXNKWSA-N	542.036	3.069	0	1	KGAF	
CCCC[C@@H]1NC(=O)[C@H](CCCC)NC(=O)[C@@H](C(C)C)NCCOc2ccccc2/C=C\CNC1=O	1772649890	JIZFIIRIEBPVMX-STTVGPLQSA-N	500.684	3.173	0	1	KGAF	
CN1CCN(C[C@@H](O)COc2ccc(C3(c4ccc(OC[C@H](O)CN5CCN(C)CC5)cc4)C4CC5CC(C4)CC3C5)cc2)CC1	1857593189	FEZHWTLDPRFKCA-WDXZHTQLSA-N	632.890	3.403	0	1	KGAF	
CCO[C@@](O)(Nc1cccc(C(=O)O)c1)Nc1nc2c(s1)C[C@@H](N1C(=O)c3ccccc3C1=O)CC2	1857765069	KEXBZGDNENAAMU-LMKMVOKYSA-N	508.556	3.159	0	1	KGAF	
Cc1c(OC[C@@H](O)CN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12	1857766032	OJDVWGXCETZZLV-DEOSSOPVSA-N	635.672	3.453	0	1	KGAF	
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)CO)c4)c(=O)oc3c2C)OC1(C)C	2356327899	LCJSKYNFIIXMOR-ONJQCEQUSA-N	628.631	3.014	0	1	KGAF	
CC1=CC[C@H]([C@](C)(O)[C@@H]2CC[C@]3(C)[C@@H]4C[C@H](O)[C@@H]5C(C)(C)OC(=O)C=C[C@]56C[C@]46C[C@H](O)[C@]23C)OC1=O	2356339567	QCYCYOUXODNCMX-DSIMLEHHSA-N	514.659	3.452	0	1	KGAF	
C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@]2(C)Cc3sc(CS(=O)(=O)C(C)(C)C)nc3[C@H](C)[C@H]2[C@H]1O	2356499375	CNJMNDHEZPKTRY-GCWRKUKZSA-N	525.781	3.320	0	1	KGAF	
CCCC[C@@H]1C(=O)O[C@H]([C@H](C)[C@H](O)CCCNC(=N)N)[C@H](C)C=C(C)CCCC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@H](O)C=C(C)[C@H](O)C[C@H](O)CCC[C@H](O)CC[C@H](C)[C@H]1O	2356702959	DZHBSACGXURSOI-SAILCRPDSA-N	918.264	3.214	0	1	KGAF	
CC=CC(=O)O[C@@H]1C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)[C@H](OC(C)=O)C1=C3[C@H](OC(C)=O)C(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@@H]12	2356713540	MBGIGFVWRPHBRZ-JOPGSRLMSA-N	728.744	3.023	0	1	KGAF	
CC(=CC[C@@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)C=C[C@@H](O)C=C(Cl)CCO)N1)C(=O)NCCS(=O)(=O)O	2356717736	DPTYZUYLNUDZOR-RULPCEIPSA-N	533.131	3.066	0	1	KGAF	
C[C@H](CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356845276	ODCMYURABUZDRD-FTVRNIMSSA-N	548.769	3.226	0	1	KGAF	
CCS(=O)(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C	61922853	DWJGCUYEXVCCPK-DFIYOIEZSA-N	527.687	3.485	0	3	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NCC3CCCCC3)C2)cc1	169338644	GUBLWMWAHUMRQH-WDYNHAJCSA-N	624.757	3.398	0	3	KGAF	
CC(=O)N1c2ccccc2C2=CC3[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31	5887219	BATGYPOYDXEYHJ-HQHUUPJRSA-N	529.552	3.430	0	1	KGAF	
C[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1nnc(S)s1	14948734	HBSLPEMCEWWBRI-ABAIWWIYSA-N	560.510	3.167	0	1	KGAF	
Cc1ccccc1CNC(=O)c1nn(-c2ccc(F)cc2)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C	14967878	ZAHAKGSYZSHOLX-YADHBBJMSA-N	513.566	3.339	0	1	KGAF	
CCCCNCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28022793	KLZAXYQZEJDROW-BJKOFHAPSA-N	534.613	3.123	0	1	KGAF	
CN1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1	28528043	UQDXUVBGZUJJRB-LOYHVIPDSA-N	572.153	3.419	0	1	KGAF	
O=C(NCCO)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1	49784925	ZZCOJCXQAHQFAH-UHFFFAOYSA-N	556.671	3.281	0	1	KGAF	
CCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNCC[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	58677895	SYZYBPFCQPDGMW-ZONZVBGPSA-N	630.679	3.092	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCS(=O)(=O)CC2)cc1	82158167	ZCWSQONNVIUDNV-KRWDZBQOSA-N	510.682	3.215	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)[C@H](C)c3ccc4cc(OC)ccc4c3)C2)c1	82214112	WGWXDGNJNGLVJI-UMGVMLDSSA-N	506.599	3.255	0	1	KGAF	
CC(C)[C@@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1	84594686	DRJJXKUAPGVURE-VYPHLIDGSA-N	692.666	3.426	0	1	KGAF	
CC(C)CCNC(=O)[C@@H](C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)O)C(C)C	95606064	OZQSEAMBXYNTDT-FBURMDIFSA-N	865.130	3.331	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C	95796156	GPEXLPSANWTTMU-HOIFWPIMSA-N	543.583	3.337	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95846812	DCIKUPGCQMUSCO-YTZAWJCFSA-N	555.632	3.329	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	104502882	QKYVWGFLSCFKRV-OZNIXHKMSA-N	553.700	3.445	0	1	KGAF	
Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@H]2F)c(=O)[nH]c1=O	137296447	SWNZQSFDQHNZSS-HIQYAUPDSA-N	502.542	3.450	0	1	KGAF	
CCOC(=O)[C@H](C(=O)Nc1ccc2c(c1)O[C@@H](OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1	139072119	ICIKGKFLXMVVPA-NEKDWFFYSA-N	516.554	3.154	0	1	KGAF	
COC(=O)C[C@@]1(C(=O)O[C@@H]2C(OC)=C[C@]34CCCN3CCc3cc5c(cc3[C@H]24)OCO5)CCC(C)(C)O1	147608355	CKBBXOLKVXFLSX-KSZYUSJVSA-N	513.587	3.236	0	1	KGAF	
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	504624540	BXKNQKQIBKBMIZ-OYFGVDPJSA-N	702.784	3.483	0	1	KGAF	biogenic
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)N(C)C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203696	HDGPOZRDNWELTR-BHKGNFJISA-N	602.692	3.286	0	1	KGAF	
O=C(O)CC[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607782	NYJCVJMDDRLTSJ-SHQCIBLASA-N	539.562	3.135	0	1	KGAF	
CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)CN5CCN(S(=O)(=O)C6CC6)CC5)CC4)cc3)oc2c1	1857540154	FQVOVZJSUMVYLH-UHFFFAOYSA-N	607.777	3.268	0	1	KGAF	
CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1	1857596423	AZGQYERFNJXGSU-JBOQNHBVSA-N	699.853	3.443	0	1	KGAF	
N=C(N)NCC(=CC(=O)O)[C@H](CC[C@H](CCCCCCCCCCO)Cc1c[cH-]c(=O)nc1)N=c1cc[cH-][nH]1	2356293050	ZVVVQLNSEHFOFW-DHLKQENFSA-N	540.709	3.113	0	1	KGAF	
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)CO)c4)c(=O)oc3c2C)OC1(C)C	2356327898	LCJSKYNFIIXMOR-CTDWIVFPSA-N	628.631	3.014	0	1	KGAF	
Cc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@]4([C@]56C[C@@H]7C(=O)N[C@H](Cc8ccccc8)C(=O)N7[C@H]5Nc5ccccc56)c5ccccc5N[C@H]4N3C2=O)cc1	2356388278	YQBJONUKEOFHQQ-XFEJBUDESA-N	678.793	3.358	0	1	KGAF	
N=c1[nH]cc([C@@H](c2[nH]c(=N)[nH]c2C=CCNC(=O)c2cc(Br)c(Br)[nH]2)[C@@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1	2356458175	HFPWHJMMBLRRMI-LSDHHAIUSA-N	794.101	3.030	0	1	KGAF	
Cc1cc(Oc2cc(-c3cc(=O)c4c(O)cc(O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc4o3)ccc2O)c(C(C)C)cc1O	2356593342	ICDSELIXFBKIOM-MZPPDMDNSA-N	610.568	3.072	0	1	KGAF	
COC(=O)C[C@H]1[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)C[C@H]4[C@@]3(O)[C@@H](OC(C)=O)[C@H]3[C@H](OC(C)=O)[C@]1(C)C[C@@]32OC(C)=O	2356639574	VGUYBWJXTOTJBG-BTPVVSBPSA-N	630.687	3.436	0	1	KGAF	
COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C[C@]4(CN5c6c(OC)cccc6[C@]67CCN8CC[C@@H]9OC(=O)C[C@]9(C[C@](O)(C4)[C@H]56)[C@@H]87)[C@@H]4OCC[C@@]4(C1)[C@@H]23	2356717571	UPBQNQKXSOAYQO-WRGBLCDNSA-N	732.878	3.484	0	1	KGAF	
CC(=O)OC[C@]12[C@H]3O[C@@]4(C=C(C)[C@]1(C)[C@@H](OC(C)=O)[C@@]3(C)O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@@H]1[C@@H](C[C@@]24C)OC3=O	2356755620	BPRFRXZPTGBRDQ-OKLSHEJDSA-N	574.667	3.026	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C](N)C=C1	2356833252	WXVAGYVJNKQSEZ-QNLPTKCRSA-N	589.621	3.179	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](O)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC)CC[C@H]1CNCCO	2356847472	OWOUVQRAKFSJOM-IXPFQIKGSA-N	618.860	3.109	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](CO)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1	17307029	ITIQUWFXCSQJDT-ZEQRLZLVSA-N	583.690	3.181	0	3	KGAF	
CC(C)[C@@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O	15954662	ZEUPDQHWXDSIGM-FCHUYYIVSA-N	514.623	3.068	0	1	KGAF	biogenic
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)F)NC(=O)[C@H]2CCCCN2C1=O	27559373	IDFCPXHALXHUKZ-FDQILZHESA-N	641.785	3.015	0	1	KGAF	
CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F	43178320	PEUFWNJXEBOKMU-JOCHJYFZSA-N	529.441	3.057	0	1	KGAF	
C[C@@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(C=O)CC5)c4)ccc3F)c2)CCN1	72173613	JUHGCPRCZJKVCB-XMMPIXPASA-N	543.687	3.490	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OC/C=C\COc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1	84631986	XWJGZMVWOIPRDB-CLIZBVFSSA-N	681.815	3.373	0	1	KGAF	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@H]1c3cc(O)cc(O)c3C(=O)O[C@@]1(C)O)C(=O)OC2	85728583	HFLIGULWCMOSDN-CHGVSTQSSA-N	528.510	3.223	0	1	KGAF	
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)CF)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95615083	HQZCJRMVMTZZIB-VCVYQWHSSA-N	825.880	3.209	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95833622	HCWMKQYEAWMZMO-GCOVDLRRSA-N	563.655	3.031	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95846158	NGHZCWRCBPRMGW-LGVUCKNBSA-N	554.688	3.017	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O2	95849773	DPHASUMHFAYXMZ-QQMNAOGKSA-N	544.653	3.134	0	1	KGAF	
C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN)c1ccccc1	104365450	JOCMVYJVTWLACW-GCCWUPBUSA-N	570.134	3.243	0	1	KGAF	
CCCCOC(=O)COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2OCC)n1	104944946	QDMFDIXMKLCVTM-IBGZPJMESA-N	537.660	3.021	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(N)=O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150537280	KEEZVXMJCKCGLC-VIILGPODSA-N	908.151	3.182	0	1	KGAF	
CCCCN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	169299267	FEGXOTHIJLNQEW-AEPMDETPSA-N	552.716	3.211	0	1	KGAF	
N#Cc1cc(-c2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)ccc1F	205411262	KOUGCSAQBCFLBC-RLWLMLJZSA-N	535.620	3.410	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)NC(C)(C)CO)c(F)c3)c2C1=O	225315039	PUHDGAJYJYFKLS-HDICACEKSA-N	556.639	3.176	0	1	KGAF	
COc1ccc([C@@H]2CCc3ccc(OC(C)=O)c(CCOC(C)=O)c3O2)c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1	238751983	UCUFDLBYQMTCTA-VSEOJMMYSA-N	702.706	3.338	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c1	299883878	SCRRWUBPLFOMTR-DFZDUAMZSA-N	518.610	3.224	0	1	KGAF	
CCc1cc2c(-c3cncc(C)c3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2nc1O	473096845	BVNZGTMKOFNKBA-DNQXCXABSA-N	525.675	3.252	0	1	KGAF	
CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N1C	473113386	GQRZGXQUKPLNJS-NIVRRFDCSA-N	793.104	3.174	0	1	KGAF	
CCC[C@@]1(c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286671	OTBCSOFZYQQDBU-MTLMJGDLSA-N	698.936	3.473	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(F)ccc(Cl)c2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289415	MUARHIIWBKJIME-AHFXPXAFSA-N	653.837	3.192	0	1	KGAF	
C[C@]1(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291166	MRKDNCBQFASAIQ-SYDOKRSASA-N	696.027	3.356	0	1	KGAF	
Cc1ccc(-n2cccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)c1	587296689	AIRZSBTWSHIDCH-HJSWHDQHSA-N	615.635	3.045	0	1	KGAF	
COc1ccc([C@]2(c3nccc4cc(OC)c(OC)cc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587301809	KKTQRYCIAINODY-QDFHTVOWSA-N	769.756	3.422	0	1	KGAF	
COc1ccc(-c2ccccc2[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587307949	PBHYUEGTSQGQBF-NVGCTPTOSA-N	642.657	3.487	0	1	KGAF	
COc1ccc(OCc2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc2OC)cc1	587309145	XEROIKNMCPBSCW-QPBKTWBUSA-N	688.682	3.233	0	1	KGAF	
Cc1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)o1	587313662	CTPHHFFXSYHQKA-XUMVWRHJSA-N	602.592	3.206	0	1	KGAF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]34C(C(=O)O)=NN(C)c3ccccc34)c(O)c2C(=O)O1	962939892	ZVPVIXXGEZCGSM-KWMUNWTBSA-N	589.988	3.433	0	1	KGAF	
O=c1c2nnnn2c2cnc(Nc3ccc(N4CCN(C5CCCC5)CC4)cc3)nc2n1C1CCCC1	1857558858	UUZKDHJITBNKIK-UHFFFAOYSA-N	500.611	3.153	0	1	KGAF	
CN(C)NC1=NC[C@@H](Cc2c(Cl)cccc2Cl)C(=O)N(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1	1857752391	GKZIYEBJQVXMQL-GOSISDBHSA-N	542.471	3.498	0	1	KGAF	
Cc1cc(Cl)c(N2C[C@@H](C)CN(CC(=O)NC3[C@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)S2(=O)=O)c(Cl)c1	1911585189	PYBGYWMYPIUGHN-BJHMRNSESA-N	543.517	3.101	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]1C[C@]1([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6F)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21	2356494829	UOLOPQBMIRCCOK-IZYSNDASSA-N	682.756	3.189	0	1	KGAF	
CC=C(C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H](C)[C@@](C)(O)C(=O)O[C@@H](C)[C@H](OC(=O)C(C)=CC)c1cc(OC)c2c(c1)OCO2	2356719493	ZRIPUCKVADXGIX-VJISJMEJSA-N	622.664	3.238	0	1	KGAF	
COc1ccc2c(c1OC)O[C@H]1c3c(Cn4cc5cc[nH]c5c4)cc(O[C@H]4O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3O[C@H](Cc3ccccc3)[C@@H]21	2356768325	OJWIPAFLLAUWKG-NJXYERTJSA-N	756.761	3.460	0	1	KGAF	
CC1(C)C[C@H](O)[C@]2(C)C[C@H](O)[C@]3(C)[C@H](C=C[C@@H]4[C@](C)(CCC(=O)O)[C@H]([C@](C)(O)CO)C[C@H](O)[C@]43C)[C@@H]2C1	2356799206	UDEQLICEDFYIBR-SJXQLJDGSA-N	522.723	3.364	0	1	KGAF	
CCCC(=O)O[C@@H]1CC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](OC(C)=O)[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@@]2(C)[C@@H]1OC(C)=O	2356801972	QYCWREQDKGURFG-SOKMXOEPSA-N	578.655	3.109	0	1	KGAF	
Nc1ccc(CCOc2ccc(-c3cc(=O)c4c(O)c(O[C@]56CCC[C@@H]5CCCc5c(O)cccc56)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(C[C@@H]6CNCN6)[C@H](O)[C@H]5O)cc4o3)cc2)[nH]1	2356836021	KWGSSWXRGVWACT-DIBNXRGCSA-N	854.910	3.364	0	1	KGAF	
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N[C@]21CCCN(Cc2ccc(Br)cc2)C1=O	95565640	KEIOJBIIAABETQ-PIXQIBFHSA-N	526.431	3.285	0	3	KGAF	
COc1ccccc1-c1cncc([C@@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)c1	13803194	FWUBZVPKPDMTEU-PXDATVDWSA-N	522.646	3.408	0	1	KGAF	
CCOC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21	26395981	BMHZPGDJAJDPLA-ILBGXUMGSA-N	521.658	3.036	0	1	KGAF	
CC[C@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	28109463	PIKMEJCYGLUULJ-SJCYEPTNSA-N	700.922	3.260	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2	82165932	OTGVZYXRZRMJEG-RZFJZAQRSA-N	543.753	3.166	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C(=O)c3ccco3)C2)c1	82214029	FOKGZLLHYVKVQC-GOTSBHOMSA-N	508.571	3.464	0	1	KGAF	
CNC(=O)[C@@H]1CN(C(=O)CCCCCNC(=O)OC(C)(C)C)C[C@H]1C(=O)NC[C@H](NS(=O)(=O)c1cc(Cl)sc1Cl)C(=O)OC(C)(C)C	95536777	NIIMXBGMMJFBSP-QRVBRYPASA-N	742.745	3.065	0	1	KGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)[S@@](=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95546994	NBIRSMNKLQGFQM-ARZBEBLYSA-N	830.106	3.001	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(c3cccs3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O	95614743	FNNWFFHHFZXVQP-RQTSPDPLSA-N	817.096	3.147	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4cnccn4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95699253	YYKVEMQVZHUPPE-HHJKRLRDSA-N	562.627	3.122	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC1=O	95825619	VMVOJYJJAFARNC-OHUGHZGNSA-N	558.726	3.225	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95832698	BFDOTTDVHCNZQH-ZMPRRUGASA-N	530.626	3.205	0	1	KGAF	
CC(C)c1sc(NC=O)nc1C(=O)Nc1cc(C(=O)Nc2cc(NCCCN(C)C)n(C)c2)n(C)c1	101426187	VUDRNVXTLPXTCK-UHFFFAOYSA-N	514.656	3.380	0	1	KGAF	
O=C1[C@H]2[C@@H]3CC[C@H](C3O)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1	104387057	VKVBDORNIIAKBR-BKQNDSSNSA-N	508.688	3.227	0	1	KGAF	in-man
COc1cc2nc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)nc(NC[C@@H](C)O)c2cc1OC	105114632	SCWHOSYKBIGDFS-OAHLLOKOSA-N	530.423	3.165	0	1	KGAF	
CO[C@@H](C(=O)N[C@H]1CC[C@H](OC(=O)CCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C	140931897	MAFXVULEXBWULF-POFAQTEGSA-N	584.795	3.160	0	1	KGAF	
C[C@@H]1CN(c2sc(CN(C)C)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21	143795142	CJRBJYVXACGXMC-QGZVFWFLSA-N	515.647	3.230	0	1	KGAF	
O=C1CC[C@@]2(O)[C@H]3Cc4ccc(C(=O)NCCc5ccc(-c6c[nH]c(=O)[nH]c6=O)cc5)c(O)c4[C@@]2(CCN3CCc2ccccc2)C1	147230535	ZACLASYUKHPVHU-QPQSGNJTSA-N	634.733	3.003	0	1	KGAF	
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CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C=CCOC1	14942901	LYPBPTICLJCIAA-YECVLQETSA-N	527.706	3.435	0	1	KGAF	
CCC[C@H](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)N[C@H](C)CC	28385171	QUYMXKYHCFJIIB-KLNGVHKYSA-N	695.906	3.082	0	1	KGAF	
CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)C(O)(O)c1ccccc1	29560726	CXBXKGCIJYPSIU-ZEQRLZLVSA-N	503.684	3.069	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)CCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(C)=O)C(=O)O	49650205	SXNOKYNIIHGUGV-XLJXMUQTSA-N	676.723	3.237	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4ccc5[nH]nnc5c4)C3)nc(NCc3ccco3)c2cc1OC	82119233	FGDJYLHEVJSOSC-MRXNPFEDSA-N	514.546	3.132	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(C[C@H](O)[C@H]4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CCC)c1=O	88247991	SKQMAXUNPDACBV-JXFKEZNVSA-N	573.576	3.003	0	1	KGAF	
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(N)=O)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	95544573	HIFRVKHDTNOGBG-JLYZPWSBSA-N	795.978	3.303	0	1	KGAF	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)C[C@H]1C[C@H]3O	95615944	HVDNBYQPTTUVJD-SIUIXZIGSA-N	806.055	3.095	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)O3)cc1	95835857	IUQZJOHZICLGIR-KAMGSVSWSA-N	655.836	3.183	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1	95857481	SZFXRUSIRBLMNX-RRQZXNHTSA-N	508.619	3.348	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95859347	KUULAZFVSMPUFO-GAKIBJFNSA-N	509.603	3.085	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95861469	FRMOMYIPMMJEFV-IMWIBFENSA-N	623.775	3.098	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(C)C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(N)=O	96300192	SRYXIERIMZFOEG-HJEQBHELSA-N	735.883	3.069	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO	98208194	BQCZUBTUMXOONX-KAPZOZIZSA-N	535.726	3.379	0	1	KGAF	in-vitro
CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	104497865	MASQXLKRBFRSHY-KWXIBIRDSA-N	539.673	3.055	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)NCc3ccc(C(=O)NCCCN4CCN(C)CC4)cc3)cs2)c1	104955768	LGPIUCTUSYWCDA-UHFFFAOYSA-N	537.686	3.125	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc(F)cc(F)c3)CC2)C1	118798779	RLGJETWHGLSOSB-UHFFFAOYSA-N	502.529	3.329	0	1	KGAF	
CC(=O)OC[C@@]1(O)C[C@@H](CC(=O)O)O[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)C1	146840234	LPVOFIPXGVBXKO-ZPAYRBCZSA-N	579.687	3.002	0	1	KGAF	
NC1(COc2ccc3ncc(F)c(CCC45CCC(NCc6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1	149155375	BLMUTZYJPAPONW-UHFFFAOYSA-N	548.619	3.169	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC	150610056	ZNQVHCYOXPJJAI-ZDRDUBIJSA-N	871.005	3.360	0	1	KGAF	
CC(=O)OC[C@@]12C[C@H]3C(=O)C(C)(C)C[C@H]3[C@]1(C)[C@@H](OC(C)=O)[C@@]1(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@H]2OC(C)=O	163268336	BIDYDXADHKPCAI-NGOFJTGUSA-N	656.725	3.353	0	1	KGAF	
CCCNC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F	169000754	XUCISDZBYITILP-ROUUACIJSA-N	508.598	3.421	0	1	KGAF	
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	169298618	OZVBMTJYIDMWIL-OEUDQIHWSA-N	654.606	3.193	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@@H]2CO[C@@H](OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)OC[C@@H](O)[C@@H]1O	197298007	JDZUTRNFTHMPMQ-FHLWXRRMSA-N	612.713	3.037	0	1	KGAF	
CCONC1=NC[C@@H](Cc2cc(Cl)ccc2OC)C(=O)N(C(=O)N[C@H](CC)c2ccc(C(=O)O)c(N)c2)C1	219478443	DAAFCLPKQUTIIB-DYESRHJHSA-N	546.024	3.430	0	1	KGAF	
COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](C)O)COc2cc(C)ccc21	220137133	GJHQSQQUFJDDTR-CCQPRUGESA-N	542.430	3.038	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@@H](O)C[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]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]2C1	257557261	UQWJOPVYLXZYCS-QWANYKQHSA-N	664.833	3.093	0	1	KGAF	endogenous,in-man
C[C@@]1(c2ccc(SCC(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289059	KYOVKIRWHUWLAQ-AWPCJQOBSA-N	632.634	3.169	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(-c4ccc(F)cc4)ccc2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291607	AFYHLTQTKVLFSV-HJSWHDQHSA-N	632.593	3.149	0	1	KGAF	
CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC(=O)N(C(C)C)C(C)C	587296293	XPNWZTJYWKOEEZ-DZZZIPSPSA-N	723.772	3.060	0	1	KGAF	
CCC[C@@H](OC)c1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587310591	UXFPZOQCIDNQAU-VHSNDNMISA-N	622.667	3.299	0	1	KGAF	
CCOC(=O)CC[C@@]1([C@@H](C)O)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962972486	RXFXSRCWMRKOOM-BQOWFTPWSA-N	559.999	3.218	0	1	KGAF	
CC(C)Oc1ccc(Nc2ncc(N(S(C)(=O)=O)S(C)(=O)=O)c(=O)n2Cc2ccc(Cl)cc2)cc1F	1772576205	VZZCIFSQDDQFGD-UHFFFAOYSA-N	559.041	3.341	0	1	KGAF	
CCC(=O)[C@@]12O[C@@]3([C@@H]4C(=O)OCC[C@H]41)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@H](c1ccccc1)N3C2=O	1772623221	ZJKRSKDXJUJFDW-NSCPBSDRSA-N	530.577	3.114	0	1	KGAF	
COc1ccc(Cl)cc1C[C@@H]1CN=C(NN(C)C)CN(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O	1857537889	FELSMNNFZLVMPQ-MRXNPFEDSA-N	525.959	3.472	0	1	KGAF	
CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@@H]2C(F)(F)F)C1=O	1857563293	IBPGRSASCGUKNK-CJFMBICVSA-N	530.503	3.464	0	1	KGAF	
COC(=O)C1=C[C@H]2[C@H]3CC=C[C@@H]([C@@H]1CC(=O)O)[C@H]2O[C@H]1O[C@@H](COCCC3)[C@@]23OC(CCCO)=c4[nH]c([C@H](C)C5CCCCC5)cc4=C2CC[C@@]1(O)[C@H]3O	2356426442	ZCEMXPUILPSQML-ORZUNQTLSA-N	751.914	3.318	0	1	KGAF	
CO[C@H]1C[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]4[C@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@@H]7[C@@H]6CC[C@]6(C)[C@H](C(C)=O)[C@H](O)[C@H](O)[C@@]76O)C5)C[C@@H]4OC)O[C@@H]3C)C[C@@H]2OC)O[C@@H](C)[C@@H]1O	2356456082	QYFYMPLPVFIHAB-QPOSUFMHSA-N	929.151	3.138	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@@H]5[C@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	2356543168	LWBFDADHSVYUPS-WYSHQHLESA-N	738.956	3.242	0	1	KGAF	
CCC[C@@H]1OC(=O)[C@H](CC)[C@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)[C@H](C(=O)O)[C@H](O)C=CC=CC=CC=CC=C[C@H]1C	2356697680	MBANWYVGKOASTB-OCVWHVMFSA-N	622.796	3.362	0	1	KGAF	
CC=C(C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)[C@@](C)(O)[C@@H](C)OC(=O)C(C)=CC	2356719490	ZRIPUCKVADXGIX-KEAGZGAWSA-N	622.664	3.238	0	1	KGAF	
CC(=O)O[C@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C	2356748025	OZHBHGCAZRASMM-HRQPOASVSA-N	530.658	3.138	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	7059115	HZNWBVDNWZZFHD-QFIPXVFZSA-N	519.583	3.126	0	3	KGAF	
CCOC(=O)[C@@](O)(c1ccc(N[C@@](NC(=O)CC)(C(=O)OCC)C(F)(F)F)c(C)c1)C(F)(F)F	8445368	QHNZCELRHLSFSG-ZWKOTPCHSA-N	502.408	3.068	0	3	KGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC	768688	ZCPDWUHRHRFREW-ZNLUXHQJSA-N	501.967	3.195	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)C(=O)NCc1ccccn1	26819564	HXCJIRVPODLVIG-XUKISFJYSA-N	716.990	3.404	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1	27745271	VAUMRIIUBCMOSB-BVZFJXPGSA-N	559.600	3.347	0	1	KGAF	
COc1ccccc1CN1CCc2c(c(=O)n(CCN(C)CCc3ccccn3)c(=O)n2Cc2c(F)cccc2F)C1	28864110	XEKPCGPXQHLERF-UHFFFAOYSA-N	575.660	3.473	0	1	KGAF	
c1cc2nc(-c3sc(-c4nc5ccc(C6=NCCN6)cc5[nH]4)c4c3OCCO4)[nH]c2cc1C1=NCCN1	40896411	RWYROJKHBYWCJP-UHFFFAOYSA-N	510.583	3.306	0	1	KGAF	
CC1=C(C(=O)OCCOc2ccc(Cl)c(Cl)c2)[C@@H](C)C(C(=O)OC(CN2CCOCC2)CN2CCOCC2)=C(C)N1	42892643	WZWJKBCMEZITJW-LJQANCHMSA-N	612.551	3.279	0	1	KGAF	in-vivo
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCO[C@]3(CCCO3)C2)cc1	49877829	PFOWLHPXXWMTDN-WNFCCPNZSA-N	574.740	3.364	0	1	KGAF	
CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCc3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C	71316730	KDVVGAZDAXSUBA-LSYYVWMOSA-N	532.703	3.257	0	1	KGAF	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)OCc1ccccc1	72178860	LWCBPTAKDYAJDR-LSYYVWMOSA-N	537.620	3.106	0	1	KGAF	
COC(=O)CN1C(=O)N(C[C@@H](CN2CCN(c3ccccc3)CC2)OC(C)=O)C(c2ccccc2)(c2ccccc2)C1=O	73141854	ODMZFLFAHPXOPZ-GDLZYMKVSA-N	584.673	3.121	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)c4ccncc4)CC3)nc(NCCCn3ccnc3)c2cc1OC	82118951	KRJMOSQOHDVONH-UHFFFAOYSA-N	516.606	3.093	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	82198472	MCMXRSQXGBISAF-GUFCLIDSSA-N	525.646	3.327	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1	82213845	VJVKBLTVJLPNJY-RRPUWOKSSA-N	501.649	3.135	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1)O2	95832605	JOPAXEBPAKBGEG-SEXOINJZSA-N	570.712	3.373	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@H](C)O2	95846014	HWNPXKMEKYPYHZ-NBCVKUGOSA-N	636.816	3.066	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1	95900775	DFSRPXMSRAMRJF-ZTQIFVIOSA-N	509.603	3.460	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95901807	UVPONYOZSFJNDG-LTOPPJTRSA-N	516.541	3.031	0	1	KGAF	
CC(C)C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O	100728459	SAICPDXKFOVVID-NSOVKSMOSA-N	595.741	3.249	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O	103300904	YCTPPFNFFUPERI-IRGGMKSGSA-N	620.235	3.114	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)CCc3ccc(F)cc3)nc(NCCCN3CCOCC3)c2cc1OC	105121613	CRUBQVBDOLKOKT-UHFFFAOYSA-N	554.667	3.471	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(C(C)(C)O)O[C@H]3C[C@H]4[C@@H]5[C@H](O)C=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@]1(C)O2	137715272	PQPVNZKBIQOQRQ-STUKJVAWSA-N	504.664	3.484	0	1	KGAF	
CN(C)c1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1F	149134312	VDRAVYVWNMRWRJ-UHFFFAOYSA-N	506.582	3.365	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1	169729309	ASPCWFGSNWXDNM-HXFMLOHTSA-N	804.039	3.429	0	1	KGAF	
CCCCNC[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)c1cc(NCC)cc(N2CCCCS2(=O)=O)c1	206785457	HJAZGBGAUPRYOP-CLJLJLNGSA-N	516.708	3.140	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(=O)CCC(=O)NCCCc4ccc(O)c(C5=N[C@H]([C@@H]6SC[C@H](C(=O)O)N6C)CS5)c4)CC3)cc21	253654738	CXWRVFODFZAXCO-ZMPAYJGOSA-N	856.952	3.173	0	1	KGAF	
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)[C@H](O)C[C@]4(COC(C)=O)[C@@]3(O)[C@H](OC(C)=O)C[C@@]21C)C(C)C	255262330	RGONEPAIIXLDCY-JQHVWOLSSA-N	592.770	3.057	0	1	KGAF	
COC(=O)[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]34C)C2(C)C)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	257479766	LZWQMJKDWBMYDJ-ONOFKFRTSA-N	809.003	3.063	0	1	KGAF	endogenous,in-man
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	299818323	GDWNAJGFHLZQOE-CTBYUEFUSA-N	812.018	3.091	0	1	KGAF	
CC[C@H](C)CNC(=O)[C@@H](C(C)C)[C@@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	299827961	PIKMEJCYGLUULJ-COYRQURDSA-N	700.922	3.260	0	1	KGAF	
O=C(c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1)N1CCN(CCO)CC1	587025272	GJIKKEZQROBCHN-YNJKOYDBSA-N	521.687	3.449	0	1	KGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2ncc[nH]c-2n1)OCc1ccccc1	587224606	PJBKBBLYFGXVNI-CLJLJLNGSA-N	577.645	3.186	0	1	KGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(Br)cnc(Br)c3[nH]2)c1	587232303	WFVLHJVIKUYTSW-UHFFFAOYSA-N	525.201	3.430	0	1	KGAF	
COc1cccc(COc2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc2OC)c1	587306168	ITDWTEUFYHNMGC-QPBKTWBUSA-N	688.682	3.233	0	1	KGAF	
COC1=Cc2ccccc2[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccsc21	587321892	TUCPYCVKDDGFNY-RRCJXQQSSA-N	658.681	3.359	0	1	KGAF	
CS(=O)(=O)c1ccc(C(=O)[C@@H]2C(=O)CCc3cc4c(O)nc(O)nc4nc32)c(Cl)c1COCC(F)(F)F	587369041	RUOVOIJHAHGEIU-OAHLLOKOSA-N	559.906	3.054	0	1	KGAF	
CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587372005	DNJOUWNSZMTGCR-IGKIAQTJSA-N	539.537	3.427	0	1	KGAF	
O=C(O)[C@@H]1[C@@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21	587558818	UBHPTUCDYIKXDK-VEQVNTQVSA-N	524.533	3.485	0	1	KGAF	
CCOC(=O)C[C@]1(COCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587580397	CICNZWVWJXOGQI-FUFSCUOVSA-N	531.517	3.359	0	1	KGAF	
COc1cc(C)c([C@@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c(C)c1	961784553	KOPBYIJSZJOVHF-NSVAZKTRSA-N	515.610	3.093	0	1	KGAF	
COc1ccc([C@]2(c3ccnc(C)c3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1OC	961790490	VGLKWPMKUGIMSK-BQXSUFNCSA-N	608.695	3.391	0	1	KGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@](C)([C@H](CCC(=O)OC)C(=O)OC)N2C(=O)OC(C)(C)C	962719485	TZJVAMWSPGDFNA-IAIFEWERSA-N	507.555	3.435	0	1	KGAF	
COc1ccccc1NC(=S)[C@@H]1[C@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2ccccc2N(C)S1(=O)=O	962906870	RGTOBSKFQQSRCW-VAPDBKPJSA-N	541.626	3.265	0	1	KGAF	
CN(C)c1ccc(C(F)(F)F)c(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)n1	1772573039	NSDQNZWGKOYDRS-UHFFFAOYSA-N	515.544	3.171	0	1	KGAF	
Nc1ncc([C@@H]2CC[C@@H](O)[C@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1	1772577028	KKDVTIQSRCNFLZ-BSRMVROESA-N	610.399	3.061	0	1	KGAF	
COc1cc(N2CCN(CC(=O)N3CCOCC3)C2=O)ccc1Nc1ncc(Cl)c(=Nc2ccccc2S(=O)(=O)C(C)C)[nH]1	1857557933	IINLOVWXYNMAOW-UHFFFAOYSA-N	644.154	3.331	0	1	KGAF	
COc1cc(OC)c(Cl)c(-c2ccc3c(=NC(=O)c4cnc(N5CCN(C)CC5)cn4)[nH][nH]c3n2)c1Cl	1857613031	CZAKQSOTZKZSPI-UHFFFAOYSA-N	543.415	3.165	0	1	KGAF	
NC(=O)[C@@H]1CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)C[C@@H](O)[C@H](CC2CCCCC2)NC(=O)C=CC(=O)N1	1857628670	ZUCWCMQJSSLFDY-OXPNQDLOSA-N	827.036	3.433	0	1	KGAF	
CC(=O)OC(C)(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21CO	2356306423	BNULSESSHFNLQU-MDMUHIQJSA-N	524.739	3.429	0	1	KGAF	
CN[C@@H]1CCC[C@H](OC[C@]2(O)C[C@@]34C(=C2C(=O)O)C[C@@H](CC[C@@H]3C)[C@]42CN(C(=N)NC3CCCCC3)C=C[C@@H]2CNCCO)C1	2356366295	DPBGCOPKHFFXMN-YZNCCREWSA-N	627.871	3.357	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@@H]5C[C@@H](OC(C)=O)[C@]5(C)[C@@](O)(C(C)=O)CC[C@@]65O)C4)C[C@@H]3OC)O[C@@H]2C)O[C@@H](C)[C@H]1O	2356474380	PAABVAWCESRSCC-HZQOCKHMSA-N	825.002	3.238	0	1	KGAF	
CCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H](C(C)=CC[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@]2(O)[C@H](C=C1C)OC(=O)[C@@H]2C	2356573715	YABKAVBLXPBVRQ-SRSDWTNESA-N	578.655	3.109	0	1	KGAF	
COc1ccc(C(=O)O[C@@H]2C[C@](C)(O)C=C(OC(C)=O)[C@]3(C)[C@H](OC(C)=O)C[C@@](O)(C(C)C)[C@@H]23)cc1	2356645488	RZXUNWTYRWPUFW-UORHWPRHSA-N	504.576	3.167	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@]2(C)[C@H](C(=O)[C@@H](O)[C@H]3C(=C(CCC=C(C)C)C(=O)O)[C@H](OC(C)=O)C[C@]32C)[C@]2(C)CC[C@H](O)[C@H](C)[C@H]12	2356672204	AFEQECZZRLKRBI-XLBGGVBUSA-N	604.737	3.358	0	1	KGAF	
CC(C=CC=CC=CC=C(C)C(=O)N[C@H](C(=O)O)[C@H](O)C(N)=O)=CC(C)=C[C@H]1N=C(C=Cc2ccc[nH]2)O[C@H]1C	2356699028	ZMCUTJOWWLFLCH-JIWYJQEDSA-N	548.640	3.137	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(=C1C[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)ON1)NO2	2356752728	MSUQRBGGMAYWIP-USTZCAOPSA-N	677.966	3.338	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@H](OCC2=C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@@H]3C(C)C)[C@H](OC(C)=O)[C@@H]1O	2356793760	HNKWFVHGKPZRLM-QGRXFPLHSA-N	684.783	3.161	0	1	KGAF	
COc1ccc(-c2ccc(CN3[C@@H](C(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cn1	72135765	ZNCMIZLETLZYIQ-MHZLTWQESA-N	564.668	3.189	0	3	KGAF	
CCCc1nc(-c2cccnc2)cn2c(CC(=O)N[C@@H](CC3CCCCC3)C(=O)C(F)(F)C(=O)NCC)nnc12	3920675	ULPIHKGHYZKGKE-NRFANRHFSA-N	555.630	3.477	0	1	KGAF	
COC(=O)[C@@H](CCSC)NC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1	5596492	BAAZDHYFOMCJRE-HXUWFJFHSA-N	578.116	3.119	0	1	KGAF	
COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	5957263	QDJYTRYMUGWSRM-JWQCQUIFSA-N	534.565	3.021	0	1	KGAF	
CCC(=O)[C@@]1(O)C(=O)N2C(=C3C(=O)OCC[C@H]31)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@@H]2c1ccccc1	8018988	FXYVMSFAHLAFQE-WKJRGHSNSA-N	530.577	3.018	0	1	KGAF	
O=C(Oc1ccccc1)[C@@H]1C[C@@]2(CO)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@@H]1c1ccco1	13493846	FWCXYHVYHGSMPI-ZSOKXDGFSA-N	502.567	3.371	0	1	KGAF	
CS(=O)(=O)N1CCCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c21	28526409	PMAVVCOIMSCEPP-FQLXRVMXSA-N	636.218	3.143	0	1	KGAF	
CCOC(=O)[C@@H](C(=O)Nc1ccc2c(c1)O[C@H](OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1	40393896	ICIKGKFLXMVVPA-LXFBAYGMSA-N	516.554	3.154	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3[nH]c4ccc(F)cc4c3Cl)sc2C1	49771256	PRNHFCBYKORVPK-SOVGHPHASA-N	561.083	3.190	0	1	KGAF	
O=C(NCc1cccc(Cl)c1)[C@@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H](O)[C@H]1O	49853705	AVXGGEFLORGKGC-ISJRUSPKSA-N	655.280	3.285	0	1	KGAF	
CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@H](COC)C2=O)C1	73160646	XIOCYSCUCXBALF-CYARFFJQSA-N	587.708	3.006	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1N)C(=O)c1ccccc1	82213163	GJSJZSFSYFVXPL-AOYPEHQESA-N	506.647	3.224	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	82214387	DGRYZLSKOPDNRY-CKYBBBBISA-N	535.641	3.030	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN	82236858	HGNPBDYSCQVJMZ-BJKOFHAPSA-N	536.117	3.019	0	1	KGAF	
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O	95587346	GLYVZMPKAAPUCS-INIZCTEOSA-N	536.404	3.131	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C	95680252	VBAUAYUAGSDNTR-STSQHVNTSA-N	558.623	3.392	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C	95687138	KLLMHBMLZNELKB-YTZAWJCFSA-N	515.582	3.057	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C1=O	95809213	CQTMRYBSHCQYHQ-HFZPWKHCSA-N	675.812	3.408	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95822700	SGMICWNHOXKECI-MPCDZSKCSA-N	615.671	3.446	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95832544	OWZXPDVXLJNLKX-JWUQWVJQSA-N	645.800	3.274	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95845763	UAZFHOSGBOGUPT-QZTZHPFYSA-N	524.618	3.428	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)C(=O)Nc1ccccc1	95848562	FQYQBMSUJNJETQ-GLDPYIMESA-N	532.601	3.113	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95854083	IBLZDUIGNNNWTP-OUDXUNEISA-N	553.656	3.102	0	1	KGAF	
COC(=O)N(OC)c1ccccc1Cn1c(C)nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c1=O	103289526	ASYXYVGQXATRHD-UHFFFAOYSA-N	530.390	3.203	0	1	KGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CNC(=O)OCc1ccccc1	104615115	RDRQAXHNKWPJMJ-SVBPBHIXSA-N	555.672	3.431	0	1	KGAF	
COc1ccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2CCN2CCOCC2)cc1	105223283	JDSXYADZDBFPMA-OYRHEFFESA-N	534.661	3.142	0	1	KGAF	
C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	136164207	QYMMTIVLYXHSHK-GURQVHMVSA-N	594.547	3.478	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(=O)CCC(=O)NCCCc4ccc(O)c(C5=N[C@@H]([C@H]6SC[C@@H](C(=O)O)N6C)CS5)c4)CC3)cc21	150621249	CXWRVFODFZAXCO-LXURQUEVSA-N	856.952	3.173	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)OC[C@H](O)CO)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169292275	HSUDWURBWSUCOB-SEBHMEPQSA-N	972.006	3.250	0	1	KGAF	in-man
CC(C)(C)[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N1	169296009	CVQBTCWWPXPMOS-NUPFJHADSA-N	591.705	3.433	0	1	KGAF	
COCCOc1ncccc1[C@H]1[C@H](C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1	169696500	ILHBUXWHWVJBHQ-YADHBBJMSA-N	504.543	3.498	0	1	KGAF	
CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1	195376656	UIMNSFHMDZUYPC-COPGRJHTSA-N	573.532	3.329	0	1	KGAF	
CC(C)C(=O)Nc1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cn(C)c1=O	221125934	GDBHRNXEIZJIQG-UHFFFAOYSA-N	503.603	3.121	0	1	KGAF	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	253670669	IMYCTGQFQWAFBO-CCSITDHKSA-N	723.009	3.388	0	1	KGAF	
C/C=C(/C)C(=O)OC[C@]1(C)[C@@H]2C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)/C(C)=C\C)[C@@]3(O)[C@H](O)C(COC(C)=O)=C[C@H](C4=O)[C@@H]21	255247218	NNUPVFIXTQOMDD-DXKBCKEJSA-N	570.679	3.393	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@]12CC[C@H](C1)[C@H](n1cnc3c(N)ncnc31)C2)Oc1ccccc1	299840178	UVKWSAOVGKMEHJ-PWSGHYBGSA-N	500.496	3.495	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	299876763	GFXHDTIZTWTOED-FXSIXETCSA-N	570.683	3.444	0	1	KGAF	
O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(I)cnc3[nH]2)c1	586951754	XXLVMNVJOFRNQD-UHFFFAOYSA-N	519.162	3.433	0	1	KGAF	
Cn1nc(C(F)(F)F)cc1-c1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587289761	RNZZITSJLNBWJC-IBSHGFSNSA-N	676.622	3.118	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(Br)ccc(Br)c2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290320	JRMVHYOCYVJLAV-BPVHMPAHSA-N	698.288	3.301	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(F)cc2)(c2cccc(F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294258	MOYLVKADYHXVLQ-NDEKLWFNSA-N	634.584	3.118	0	1	KGAF	
Cc1ccc([C@@]2([C@@H](C)Oc3ccc(C=O)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309272	QFWOLZQGEMEHGV-JXBHGYMYSA-N	684.694	3.380	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Br)sc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587313484	HTKKLDOLVJXKED-YZIIMEDRSA-N	686.327	3.224	0	1	KGAF	
COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587697069	LJKCDSXNMCGKIF-KPWVOAKYSA-N	510.791	3.345	0	1	KGAF	
Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2nc(=N)nc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)[nH]2)C(F)(F)F)n1	653790483	KUTKMIMQJOVUMH-FUHWJXTLSA-N	566.972	3.147	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12CCN(C)C[C@H]2C(=O)OC	962987138	LTVSWQXDDGDTIA-KDYSTLNUSA-N	515.006	3.335	0	1	KGAF	
CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1C(=O)OC)NCC1(CCOCC1)c1ccc(OC)c(OC)c13	963188042	MRRXXUOIUXZAEY-FZDFVKORSA-N	516.635	3.371	0	1	KGAF	
NCCCC[C@H](N)C(=O)Nc1cccc(-c2ccccc2)c1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	1857655825	DMAMVJZUULHYRW-BDYUSTAISA-N	516.642	3.493	0	1	KGAF	
O=C(CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1)NCCOCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1911571478	FFBYSKPSTCKKSY-KKLWWLSJSA-N	843.921	3.040	0	1	KGAF	
COc1ccc(CNC(=O)[C@@H]2CCC[C@H](NC(=O)NC3(c4ccccc4)CCOCC3)CN(C)C(=O)C2)cc1	2356303508	XDRCNAFRTMUVDA-NOZRDPDXSA-N	536.673	3.334	0	1	KGAF	
CC1(C)C[C@H](O)[C@]2(C)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]2C1	2356465939	LZDLNKALIQKYDF-HBXCZTOJSA-N	636.867	3.255	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@@]6(O)[C@@H]5CC[C@@]4(O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O	2356668218	HZNZWAPQMPCEHW-GJAZCURSSA-N	664.833	3.135	0	1	KGAF	
CNC[C@@H]1CCN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1	2356818626	DUURFHCNXICHSE-GQLGQPRGSA-N	526.722	3.447	0	1	KGAF	
COc1cc(CC[C@H](C[C@H](C[C@@H]2CCCC[C@H]2O)OC(C)=O)OC(C)=O)c(C2=CCNC(N)=C2)cc1O	2356826395	HWUPCIRMMRSALW-ONTNHIFESA-N	516.635	3.315	0	1	KGAF	
Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H]([C@](O)(CO)OC(=O)[C@@H](C(=O)O)[C@@H](CCO)NC3CCCC3)[C@H](O)[C@H]2O)c1	2356833487	KGPSKYQNEPIIMK-WQXKSQDCSA-N	897.931	3.263	0	1	KGAF	
C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@H]2[C@@H]1O	2356841286	NGONPJVVRGPKKL-IBFSVXAXSA-N	511.736	3.078	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)c3cc(OC)ccc3OC)C2)c1	785497	FBUJZAMXFYRYOI-ZEQKJWHPSA-N	519.598	3.411	0	1	KGAF	
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCS(=O)(=O)CC2)cc1	14974855	FEHNGRLYFHNBSX-UHFFFAOYSA-N	505.980	3.053	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1[P@](=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)O	14976291	WGESVKBYQDDGKV-OIBXWCBGSA-N	519.535	3.355	0	1	KGAF	
COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(N3CCN(C)CC3)c2c(=O)n1Cc1ccnc(C)c1	26401230	WRKDNJAMFYODKH-UHFFFAOYSA-N	573.650	3.379	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(I)c(Cl)c2)no1	27329090	HHPAPZPVHPJYFW-BUXKBTBVSA-N	648.778	3.315	0	1	KGAF	
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N3CCN(C)CC3)c1Cl)C2=O	27867057	RFSKUVFQDFUOII-UHFFFAOYSA-N	620.533	3.021	0	1	KGAF	
CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CN1CCCCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28107332	XICFXUPHXZNGBI-DQEYMECFSA-N	546.624	3.219	0	1	KGAF	
Cc1nc([C@@H](C)NC(=O)c2cc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc(N(C)S(C)(=O)=O)c2)c(C)o1	28644628	RRHAZHLISKDKSA-HINVLIKESA-N	720.934	3.375	0	1	KGAF	
Cc1cc(-c2cccc(NS(C)(=O)=O)c2)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12	28702782	VTSREOCPHUZXLM-UHFFFAOYSA-N	581.724	3.489	0	1	KGAF	
CC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)s1	38377625	AWDWUMHUHQJTTM-QHCPKHFHSA-N	531.594	3.456	0	1	KGAF	in-vitro
CCCN(C)Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc1C	43205442	QCHMRKCTBQPCTD-FQEVSTJZSA-N	516.664	3.334	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@@H](CC(C)C)C(=O)OCCCCn3cc(F)c(=O)[nH]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	49833003	YNNLJHVPFPRAAD-ISCITQQPSA-N	697.713	3.131	0	1	KGAF	
CN1C[C@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccc(F)cc3)C(=O)C(=O)O)ccc21	73258964	RYCYVWBHORYZIQ-HHHXNRCGSA-N	506.534	3.394	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)c3cc(F)ccc3C)nc(N[C@H]3CCCCNC3=O)c2cc1OC	82118679	VJNNDXKLOKUXRS-FQEVSTJZSA-N	524.597	3.407	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc(CN2CCN(C)CC2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccc(Cl)cc1	95536563	YBTQYBUNBLMWSX-WIZSIZJLSA-N	778.229	3.159	0	1	KGAF	
Nc1nc([C@@H](c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[C@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1	95539723	HFPWHJMMBLRRMI-RIVGAVQESA-N	794.101	3.369	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)CC(C)C)c3ccccc3)C(C)=C1C2(C)C	95610129	GLNMJUMVLZLAFL-IMIIKSCNSA-N	833.928	3.468	0	1	KGAF	
CC[C@]1(OC(C)=O)[C@H](O)C[C@H](O)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H]4C[C@](O)([C@@H](OC(=O)c5cccc(c5)CCCOC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O4)[C@@H]21)C3(C)C	95611197	WCGWEFDGUWVHHC-VGNCKQCDSA-N	829.937	3.024	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O	95709726	LZXDFTVLOGOYEP-WYEJZRMESA-N	527.618	3.429	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CC1)O2	95818841	RRKRQZMEMKUNGW-SRGWNRLKSA-N	513.639	3.426	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95832933	AIXLPKOKBZXXLV-RPPIVITFSA-N	509.603	3.116	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95835025	HQJOFRMQAQJUMZ-WYEJZRMESA-N	581.135	3.340	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95849455	BFDOTTDVHCNZQH-MCFFVMPBSA-N	530.626	3.205	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2c(C)cccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@H](C)CC	96300236	RPJSKKYYLBTABA-UIFXPOKHSA-N	735.883	3.132	0	1	KGAF	
CC[C@@H](C(=O)NS(C)(=O)=O)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=S	103229840	OWMICLFFIIFKIW-HNRFISLBSA-N	502.401	3.165	0	1	KGAF	
CNC[C@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@H]3CCC4(CCCC4)CC(=O)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1	103524574	SRFOZPPGTCWTNC-WQBYTFEUSA-N	510.679	3.038	0	1	KGAF	biogenic,in-vitro
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)N3Cc4ccccc4C3)CN2C1=O	150603483	JQMQADMUQDQFGZ-SZGCJIKBSA-N	713.854	3.005	0	1	KGAF	
CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@](C)(O)CC)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	161586808	JHVXIXCOCMTUFM-KVWXDDMGSA-N	683.884	3.048	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21	165595269	MURLPJMZAHJJDV-STXQHDJLSA-N	650.839	3.125	0	1	KGAF	
COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)c1	165779759	HVWOYRUHIIKYIQ-ROJLCIKYSA-N	687.838	3.382	0	1	KGAF	
O[C@H](COCCOC[C@@H](O)Cc1cn(-c2ccc(N3CCOCC3)cc2)nn1)Cc1ccc(-c2ccccc2)cc1	169308001	JJOMKVHREKYYCR-ACHIHNKUSA-N	558.679	3.311	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@H]2[C@H](OC(=O)CC(C)C)[C@]2(O)C[C@@H](OC(=O)[C@@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C	169332909	UJJJGMFYLRNQNB-BPLAQENMSA-N	807.931	3.156	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1	169373106	IRVGSOYIZUFASQ-IGNKPMGZSA-N	698.902	3.364	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)O[C@@H](C)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1O	221163357	WVYVPDZWHALUDA-XAFDUAIZSA-N	551.512	3.133	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2C[C@]3(C[C@@H](O)[C@H]4C(C)(C)[C@H](OC(C)=O)C[C@@H](O)[C@]4(C)[C@@H]13)C(=O)O[C@@]1(CCC2=O)C(=O)[C@]23C[C@@H](O)[C@H]4C(C)(C)[C@H](OC(C)=O)C[C@@H](O)[C@]4(C)[C@H]2[C@H](OC(C)=O)C[C@H]1C3	255214539	HBLYPVGCCIWEHX-FINGQQSTSA-N	901.056	3.322	0	1	KGAF	
CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(CO)CC[C@]3(CO)CC[C@]21C(=O)O	255235312	MMOWNTHMMVQHSI-GCPIBHPESA-N	650.850	3.003	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1OC	299877910	IBTHDHONGGKTLP-FUQBYELOSA-N	538.641	3.332	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC)OCC	299886674	XPEUQJYNKGSYBI-WSWWRLHASA-N	504.605	3.342	0	1	KGAF	
O=C(c1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1)N1CCN(CCO)CC1	587117229	QPWIKXJFIFKYFU-UHFFFAOYSA-N	510.948	3.302	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1	587218958	ANSBSHQIJGFSNH-DGGJZMOXSA-N	577.711	3.333	0	1	KGAF	
Cc1nn(Cc2ccccc2Cl)c(C)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285391	KPKVJATXVFQIAT-LMWQPGMKSA-N	665.095	3.152	0	1	KGAF	
Nc1ccc(Cl)cc1[C@@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294327	MYDRXRFJAQODIU-HJSWHDQHSA-N	666.054	3.214	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cn(-c4ccccc4)nc2-c2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587300797	ZCHQUOKZLQOBFD-HVEYJFLESA-N	664.667	3.490	0	1	KGAF	
Cc1ccc(C2CCC3(CC2)Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1	587312367	NTXQZRZSZJREBR-AGAWIOLYSA-N	604.652	3.301	0	1	KGAF	
COc1ccc(C2=C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3c(OC)c(OC)c(OC)c(OC)c3O2)cc1OC	587314949	LAMWTEDVLTWMQF-XEZQWQALSA-N	818.781	3.277	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccccc2-c2cccs2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318603	SBALQKLAKXYTPI-BQLNHVHYSA-N	604.633	3.366	0	1	KGAF	
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CCCCCN(C[C@@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C	71330068	CNDFZFNVVGFVSZ-LVXARBLLSA-N	535.663	3.039	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCNCC1	72178912	VTJPGGGFZZJHFN-YAGSXNBFSA-N	643.693	3.041	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@@H](NC[C@](O)(Cn4cncn4)c4ccc(F)cc4)C3)c(F)cc2c1=O	84707184	JFVJHFHNKNJQPT-WRHNGFHOSA-N	585.011	3.314	0	1	KGAF	
CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95775112	IKHNOPCXKIAMPI-TZKYFUQOSA-N	593.791	3.358	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95856798	LZNPRJDEOAAYQM-HKARXFIJSA-N	550.616	3.323	0	1	KGAF	
C[C@@H]1CCCCO[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O1	95857390	LTGDTYHJVMKPBL-DVAKJLRASA-N	534.742	3.324	0	1	KGAF	
Cn1c(=O)[nH]c(=O)c2cc(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5occc5c(F)cc43)c(F)cc21	103252890	FZXGSVRUJSNBMI-UHFFFAOYSA-N	518.432	3.308	0	1	KGAF	
COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	104452570	FAWRQTKQMGKRAI-VMPREFPWSA-N	620.747	3.234	0	1	KGAF	
Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(C(N)=O)CCC(NC(=O)CO)CC3)s2)c1	117841956	GWPUKRNPXCGFPT-UHFFFAOYSA-N	534.564	3.445	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)[C@@]1(C)COC(=O)c1ccccc1	136835058	WDZQMGLXMSFDSW-DVVAAHQGSA-N	550.648	3.169	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)CNC4CCCC4)cc13)N(C)S(=O)(=O)CC2	141814777	MJBDTMXFUAIFHT-BDYUSTAISA-N	538.714	3.218	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(CO[C@H]2CCC[C@](O)(Cc4ccccc4)C2)C(C(=O)O)=C3C1	150342116	UUVPTVUTLXEJKP-SNTWNYIQSA-N	636.834	3.040	0	1	KGAF	biogenic,in-vitro
CC(C)[C@@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1	150542904	DRJJXKUAPGVURE-GTUJXNISSA-N	692.666	3.426	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2	164231480	FKHSPQQQQSCTHN-WDYNHAJCSA-N	667.804	3.427	0	1	KGAF	
CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC(C)C)c3ccccc3)C[C@@](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@H]1O)C2(C)C	169304730	FCXPAMIRSWGSOX-KDWYFZBRSA-N	851.943	3.480	0	1	KGAF	
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)C(=O)N2CCC(CCN)CC2)c1	169323400	CEPPTJTVNUYLJU-MHZLTWQESA-N	551.688	3.254	0	1	KGAF	
COc1cc(N2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nc(OC)n1	169347358	PJBQTVHHXYRYPB-HXUWFJFHSA-N	665.569	3.487	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccs1	169729318	GRQGOTDUULJPEJ-LLJNHWOMSA-N	804.020	3.283	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)/C=C\NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]21	238774993	CDQIHKYZYILDAS-VEKXVPBMSA-N	647.817	3.037	0	1	KGAF	
CCCCCC(=O)O[C@@H]1[C@@H](C)O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@@H]2CO)[C@@H](O)[C@H]1O	253656088	ROFXUWYPCMEKGI-OZRLALDSSA-N	967.200	3.373	0	1	KGAF	
O=C(C[C@H]1CC=CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)NCCO	254129652	WSDXRSJABXGJPH-OTNCWRBYSA-N	535.616	3.201	0	1	KGAF	
CC1=C2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C	255225777	LFRQUKSEORCVKD-AVLAXGBESA-N	646.818	3.477	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@@H]2CC3=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]4[C@@]3(C)[C@H](OS(=O)(=O)O)C2)[C@H](O)[C@H](O)[C@H]1O	255260845	QHSGSLVBZYEUCU-ZRIMQWPCSA-N	656.835	3.364	0	1	KGAF	
CC(=O)O[C@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@H](O[C@@H]3[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@H]7CC(C)(C)CC[C@@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@@H]1OC(C)=O	255286032	YWTUZIXCNQDLDQ-CDZQNJMVSA-N	967.156	3.126	0	1	KGAF	
CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1	261188278	YEWXACJNSFHURH-JCNLHEQBSA-N	521.588	3.368	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cc(Cl)ccc4OC)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	299874505	BMTWAMTZGOWLFM-PXNSSMCTSA-N	569.062	3.398	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3F)C[C@H]3C[C@H]32)c2ncccc12	473179738	QVWOOBAJGWDJCV-WQVCFCJDSA-N	505.428	3.300	0	1	KGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CS(=O)(=O)C3CCCC3)nc1-2	586924275	OCIJUVZQAMQVAC-UHFFFAOYSA-N	506.567	3.343	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OC(F)F)c(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288227	BBZKFLLFLNEOEY-ABPSVTMWSA-N	667.408	3.001	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4cc(SC(F)F)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289907	RCHOAJKVEPQUNZ-ULDFTHIBSA-N	644.645	3.442	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2ccccc2I)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295552	ZLVSRAHVPUVJGV-NDEKLWFNSA-N	724.500	3.444	0	1	KGAF	
C=Cn1c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc2c1CCN(Cc1ccccc1)C2	587297185	ADDHCEGYHMKDSY-ZDRCRRGJSA-N	682.726	3.098	0	1	KGAF	
COc1ccccc1C1=C[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc2O1	587314217	DPHMSMKRJSSYDS-ITMWZBJBSA-N	668.651	3.234	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccccc2)(c2cccs2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318221	PEDFPXHWKZYXLM-RYIZZSGPSA-N	618.660	3.096	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(CSc1nc(C)c(CCO)c(O)n1)c1ccc(Cl)cc1	961952165	PMVKRTHHTOLAQG-FHFPRHJOSA-N	690.222	3.406	0	1	KGAF	
CCOC(=O)c1nn(-c2ccc(C)cc2)cc1[C@@H]1c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	962046611	RXFYKNXDGGIUGQ-QMOZSOIISA-N	609.683	3.138	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@]2(CCN3C(=O)CC[C@@H]3C2)N1C(C)=O	963318013	RXVXPHKJCBOWJY-WPERPRSCSA-N	706.774	3.470	0	1	KGAF	
C[C@H](n1nnnc1CCN1CCN(c2c(Cl)cccc2Cl)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	1857557114	BLODBOFMXQNNOP-SSOJOUAXSA-N	578.455	3.363	0	1	KGAF	
COCCS(=O)(=O)Nc1cc(-c2cc3c(c(O[C@H](C)CN4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC	1857581004	RPZIXRBMHRKWST-LJQANCHMSA-N	563.717	3.426	0	1	KGAF	
O=C1[C@@H](Cc2ccccc2)N(S(=O)(=O)c2ccc(O)cc2)C(=O)[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(O)cc1	1857638954	JIDIUFAYOFZXKK-HNRBIFIRSA-N	606.678	3.069	0	1	KGAF	
O=S(=O)(Cc1ccc(CN2CC[C@@]3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1)NCCO	1857641089	RXWBLXQOOXDHDE-XMMPIXPASA-N	569.675	3.310	0	1	KGAF	
COc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NC4COC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl	1911578835	RBDFEYJCLYYAMD-OAHLLOKOSA-N	602.044	3.212	0	1	KGAF	
CC1=CC=CC=CC=CC=CC[C@H]2C[C@H](O)C[C@@](O)(C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@H](C)[C@@H](C(C)C)OC1=O)O2	2356327712	HBOLDVSXCKYZJZ-ZGORTANJSA-N	738.956	3.031	0	1	KGAF	
CCCC(=O)NCCCC[C@@H]1NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)CC)NC1=O	2356335252	WURSEHDWECCEJW-UJHJHGNASA-N	982.322	3.458	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]2[C@@H](C)N(C)C)[C@@H]2CC[C@H]3[C@H](O)[C@@H](N4C[C@@H](C(C)C)C4=O)C[C@H](OC(C)=O)[C@]3(C)[C@@H]12	2356407837	MGQIWOYWPIXNAR-KTSOYXDESA-N	590.802	3.103	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](CO)O[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)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356412304	NLYJNCWERZQBCY-OYCJANTFSA-N	823.030	3.453	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)C[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]12C)[C@H]3OC(C)=O	2356466136	UNHCEURWPMIHQE-VIQSNYKLSA-N	500.588	3.450	0	1	KGAF	
CNCO[C@@H]1Cc2c(cc(OC(CO)CO)c3c2C[C@@H](Cc2ccc4c(c2)=CCN=4)c2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1	2356842980	NAMFKBFSEBBSAD-CXZVCDETSA-N	652.744	3.040	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95569741	UVXAFLJBJDTYHD-OUDXUNEISA-N	605.710	3.167	0	3	KGAF	
COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1	768106	JVTIEOZWIZQVJL-AZGAKELHSA-N	535.641	3.249	0	1	KGAF	
CCCCCC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1	26838941	CROIYCWSNRBUTI-HHHXNRCGSA-N	563.724	3.265	0	1	KGAF	
CC(C)OC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1	27524356	SHSFKTFXOCOVTL-SANMLTNESA-N	550.681	3.204	0	1	KGAF	
CC[C@@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1	28522966	LGFWFMKFBFRTJC-PFBJBMPXSA-N	571.782	3.297	0	1	KGAF	
CS(=O)(=O)N1CCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1	28817172	XHEGSRSQWOQKMA-UHFFFAOYSA-N	548.648	3.477	0	1	KGAF	
COc1cc2c(cc1N1C[C@H](C)N[C@H](C)C1)N(S(=O)(=O)Cc1cccc(I)c1)CC2	28960711	KHSQMIVNRHHYFJ-IYBDPMFKSA-N	541.455	3.379	0	1	KGAF	
Cc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1	43523968	DVXCGPIIIZNWKY-PMERELPUSA-N	573.604	3.115	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N)CC3)cc(-c3ccccc3)n2)CC1	49746478	SFHLUEHLUTYHKL-SANMLTNESA-N	608.740	3.110	0	1	KGAF	
C[C@](Cc1ccc(Oc2cc(N3CCN(c4ncccn4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O	56948335	BNHDABHPDDHZAL-MUUNZHRXSA-N	527.585	3.433	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1	72136362	ILZGVMWBQBGENB-NHKHRBQYSA-N	700.861	3.460	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC	82165475	CBWQBQARYUFOQX-PKTZIBPZSA-N	518.724	3.217	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1	82235489	PEDZYMFFCXYGDY-SVBPBHIXSA-N	520.674	3.480	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4cccs4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95567425	PUEMRAQLFHZGBR-IPVFLDMMSA-N	621.803	3.327	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95736899	VCGJBQKPAYQRQW-NBCVKUGOSA-N	636.816	3.066	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O	95848176	XAGUIJCYFDBWOM-BVFVYWQFSA-N	595.162	3.161	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104365217	DAFQIBHQWSTFFK-FTJBHMTQSA-N	557.091	3.304	0	1	KGAF	
C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118919760	TVPOLIFUNGGLJS-MYUDZPRRSA-N	505.696	3.440	0	1	KGAF	
O=C(O)C[C@H](Cc1ccccc1)NC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1	145137895	RGRXPGOVJISWBU-KKUQBAQOSA-N	546.624	3.492	0	1	KGAF	
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CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2cccc(OC)c2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(C)=C1C2(C)C	169294679	UEIMDOUXORUOTJ-ZAPVIHSCSA-N	885.879	3.419	0	1	KGAF	
CC(C)[C@H]1Oc2ccc(cc2)/C=C/NC(=O)[C@H]([C@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C	169297177	YCOHIMQJGPGODE-IJQLNEBNSA-N	584.717	3.067	0	1	KGAF	
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CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)CC(=O)O	299834587	JZGZPCJLZNDPKD-ONIRZZSASA-N	616.833	3.267	0	1	KGAF	
C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)C1	299844307	QMYRWKWZINECMT-BONQCBAJSA-N	641.547	3.320	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(CO)cc4[nH]3)c2)cc1	586953904	RVRWDLFBSMCTAX-KHPPLWFESA-N	563.636	3.353	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc12	587300913	CPWBFEOVHJDTJI-NLNQMDSGSA-N	717.768	3.464	0	1	KGAF	
CCCOc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(OCCC)c1	587307018	IBFTUMAESLKCLI-XJSBJYOESA-N	652.693	3.389	0	1	KGAF	
CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)c(=O)c3ccccc23)c(O)c1	587667081	GOGUDMYLLOOHLW-IBGZPJMESA-N	564.668	3.090	0	1	KGAF	
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COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2ccnc(Br)c2)cc1	587940837	PVDONIKPQWWGTP-OQTLFWDSSA-N	743.468	3.053	0	1	KGAF	
CCOc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O	653813194	TYURBSBSKJOJHD-DQTXXJETSA-N	510.495	3.056	0	1	KGAF	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@]3(C[C@@]21C)N[C@H]1Cc2c3ccnc2C1=O	963288846	GCPBXDULJPMDMU-BVANBQQUSA-N	534.653	3.073	0	1	KGAF	
COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC3CCN(CC(=O)O[C@H](C)CCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)cc(OC)c3c1OCO3)OCO2	1772582543	SOBZIGUYFWBCNT-OAQYLSRUSA-N	841.801	3.091	0	1	KGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nnc(C(F)(F)F)s2)C[C@@H]1c1ccc(Cl)s1	1772611829	IWIXLRADGYDPKJ-LLVKDONJSA-N	515.004	3.487	0	1	KGAF	
CCOC(=O)C1=C(CN2CCO[C@@H](CC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br	1772627304	DKIVMEDHCYQDRF-XOBRGWDASA-N	567.437	3.129	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O	1857626613	CMKMPGZSTBJKKF-KNVANFEOSA-N	610.708	3.481	0	1	KGAF	
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2OC(=O)C=Cc1ccc(OC)c(OC)c1	2356356942	OSGULNOCFPGGSK-WJINHODZSA-N	597.749	3.159	0	1	KGAF	
COC(=O)CCNC(=O)[C@H](CCSC)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356392366	AFMHWUZPOIHVRI-GGAORHGYSA-N	601.722	3.076	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)C[C@H]3NC[C@@]5(C[C@@H]6[C@H]([C@H](CCCN)c7cnc[nH]7)NC(=O)C67CCCC7)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@](C)(CO)[C@H]3[C@@]45C)[C@H]2C1	2356398519	UNPPYNNGCBQRFA-OEVGJVIWSA-N	952.244	3.101	0	1	KGAF	
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@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2[C@H]1O	2356414086	FUSZINQYRKOTIV-FHUJLTPTSA-N	520.707	3.118	0	1	KGAF	
CC(C)[C@@H]1Oc2ccc(cc2)C=CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C	2356587003	VQVWXDPUQDBOFU-AUAHOFGGSA-N	559.711	3.470	0	1	KGAF	
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	72137816	VKJLHZZPVLQJKG-HAIONMGCSA-N	506.724	3.026	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C)C(=O)N2	756121	RWEKTCCVZRDRFX-RNWIMVQKSA-N	540.664	3.427	0	1	KGAF	
COC(=O)CCCN1Cc2c(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	13367812	OGPJWDUXARBBHQ-PGWUJIEHSA-N	501.620	3.179	0	1	KGAF	biogenic
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1F)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12	26188224	ZBNDUBFDBMSFEV-STJVVJFLSA-N	556.638	3.279	0	1	KGAF	
O=C(O)C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1ccc2c(c1)OCO2	26734291	RWBOWRDCKZVMOU-NFBKMPQASA-N	544.564	3.422	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC	27625043	IQNQQRKDAYGQEY-CXPJILFNSA-N	740.850	3.364	0	1	KGAF	
CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1coc(C(F)(F)F)n1	29130913	BCVTVMJUOJKICM-NJDAHSKKSA-N	520.552	3.416	0	1	KGAF	
CC(C)C[C@H](NC(=O)N[C@@H](C)c1ccc(Br)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C	37868461	GPZZZKGHNBJWKG-QGQQZZQASA-N	679.686	3.452	0	1	KGAF	
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	40934460	ITMUUFDDBRYVNJ-LPJJJWEASA-N	518.691	3.153	0	1	KGAF	
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)c(=O)n(Cc2ccccc2)c(=O)n3Cc2ccccc2)cc1	49852148	NPCQXUBKAATISQ-HKBQPEDESA-N	674.762	3.219	0	1	KGAF	
CO[C@@H](C(=O)N[C@H]1CC[C@H](C(=O)OCCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C	70463003	WKYUOBCNOYWECQ-OKRWGDCYSA-N	598.822	3.360	0	1	KGAF	
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccc(OP(=O)(O)O)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C	95547952	FJOMTCUONGEJGQ-VNXRAAFGSA-N	797.972	3.464	0	1	KGAF	
CC(C)C[C@@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)C)C(=O)N[C@H](Cc1ccccc1)C(N)=O	95616148	MRSMUOFUWSAJTO-WZKCVKNTSA-N	845.055	3.133	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95847631	QLQVUMCVDZIASW-IHMCZWCLSA-N	631.773	3.345	0	1	KGAF	
CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)c1ccc(F)cc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95868659	SUCMGFGDYWNDTQ-QFIPXVFZSA-N	515.607	3.188	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1	95901506	FJJBSMMGLKBUIQ-JBGAWVPVSA-N	503.555	3.043	0	1	KGAF	
CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O	96933724	NLPSIHQYIUXYOW-PDZFRSITSA-N	771.962	3.004	0	1	KGAF	
CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104330433	VPRVAEPWZRDGOU-XTBZXYEFSA-N	550.700	3.431	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3nccc4ccccc34)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105110802	KSPMLQHKQYMVGR-JOCHJYFZSA-N	557.655	3.484	0	1	KGAF	
COCCOCCOCC(=O)NCCCCNc1nc(NCCc2cccc(OC)c2OC)c2cc(OC)c(OC)cc2n1	105116961	TXEXENVKELRHJR-UHFFFAOYSA-N	615.728	3.307	0	1	KGAF	
O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@@]12CCN(S(=O)(=O)c1ccccc1Cl)C[C@@H]2O	113636795	HOEIVAXYAXPMJR-AZUAARDMSA-N	504.914	3.417	0	1	KGAF	
CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC(O)C4)ccn3)c2s1	144687043	VRZKBSWJPUKXHM-UHFFFAOYSA-N	519.631	3.361	0	1	KGAF	
C[C@@H]1C(=O)N[C@H](Cc2cccc(Cl)c2)C(=O)NC/C=C\c2ccccc2OCCNC2(CCCC2)C(=O)N1C	207666757	UQMRORDMCABYAC-BOUCZSCDSA-N	553.103	3.339	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2CC[C@@H](F)C2)CC3)c1	473194891	UUNADMWTAYBZLA-RZFJZAQRSA-N	512.651	3.462	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(C)nccc3[nH]2)NC(=O)OC(C)(C)C)cc1	586932668	QCMDCGUPNVJBAQ-SFHVURJKSA-N	529.667	3.294	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cccc(C(F)(F)F)c2[nH]1	587046069	VHZMLVCRHFDCEI-JCGRVDTESA-N	719.824	3.066	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(C)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128629	NYJBMHCSRBOELJ-QBCKSJLUSA-N	851.840	3.014	0	1	KGAF	
CS(=O)(=O)c1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1	587181322	XZARGRMDVVVIDM-GFCCVEGCSA-N	583.189	3.124	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)[C@]2(CC1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587301715	JTAFHTQRYRCSSM-SPVOTAHZSA-N	705.757	3.449	0	1	KGAF	
COc1cc(C)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C(C)C	587306549	JQJQFOYRUDERHG-PUJFXAHDSA-N	608.640	3.078	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cnc(C4CCCCC4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587321186	RXWOEZDSPCPKPR-KRIDVLDOSA-N	611.669	3.141	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC	587518004	YORTYIFJHAZOKX-MHZLTWQESA-N	505.527	3.300	0	1	KGAF	
C[C@@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccc(F)cc1OCC(F)(F)F	653833203	BRSPJIFNHOLFQU-INIZCTEOSA-N	513.532	3.210	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(c1ccc(C)cc1)c1ccccn1	962043599	LOEIKZIARIBIFM-XNMCCTNNSA-N	548.643	3.374	0	1	KGAF	
O=C(NC[C@@H](O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)C4CC4)c3)cc1CC2	1772640665	RQTNBTMMWRUTFF-JOCHJYFZSA-N	517.557	3.330	0	1	KGAF	
COC1=C(CO)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@@H]5N4[C@@H]3C[C@@H]3CCC4=CC[C@H](C)C[C@@H]4[C@]35O)[C@H]2[C@@H]1CO	2356292810	JJJFWBXEOCXJSH-FAFFVYSISA-N	563.691	3.465	0	1	KGAF	
CCc1ccccc1C=CC[C@H](C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2356321650	IEBZXOUZMARTNC-XTOXWOHLSA-N	702.757	3.187	0	1	KGAF	
CC(=O)O[C@H](C[C@@H]1C[C@H](C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	2356432410	ZWAMUWXPVAELPG-GCVOGJFPSA-N	708.886	3.283	0	1	KGAF	
O=C(O)CCC(=O)N1NC(=C2C(=O)N=c3ccc(Br)cc3=C2c2ccccc2)C[C@@H]1C1=CC[C@@H](F)C=C1	2356460956	QKFKXGZHXTUHER-WMZHIEFXSA-N	564.411	3.257	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]3(C)[C@@]4(O)CC[C@]3(O)C(C)=O)C2)O[C@H](C)[C@@H]1O	2356596315	GAIVQJQPALPLOP-ZPCPMFKWSA-N	628.759	3.231	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC)Oc2ccc(OC)c(c2)C=CNC1=O	2356632787	SNWHKTIWFKSSGY-KAFOGHKBSA-N	681.834	3.233	0	1	KGAF	
COc1cc(OC)c2c(c1)O[C@](C(=O)O)(c1ccc(O)cc1)[C@@H](c1ccccc1)[C@@H](C(=O)NCCCCNC(=O)C(C)=CCO)C2=O	2356649558	PRGTYLFBJVWLAJ-WFLWKIQJSA-N	646.693	3.316	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O)CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H]1O	2356655061	WDMVDZAINQLOMZ-ULELOUCFSA-N	869.099	3.092	0	1	KGAF	
CC1=C[C@H]2C(=O)O[C@H]3C[C@H](CC=C(C)[C@@H](O)[C@H](C)C=CC=C(C)[C@@]2(O)[C@@H](O)[C@H]1O)O[C@@]1(CC[C@H](C)[C@H](C)O1)C3	2356803324	WYMMIJZRPKXGNI-WLWLOVOXSA-N	546.701	3.487	0	1	KGAF	
CN1[C@H]2CCN(Cc3cccc(OC(F)(F)F)c3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCc2ccccc21	2356871218	XYVJSYSZXWJKMH-JHMXWDHMSA-N	516.564	3.328	0	1	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	758332	RUSQOUPDTQFWOV-IDISGSTGSA-N	565.715	3.421	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2c(c1)OCO2)O[C@H]1CO[C@H]2OCC[C@@H]12	14946347	JZCAHOBXDOCSRW-KTJDEMTHSA-N	618.705	3.130	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCCc1ccccc1	26718531	DYQLFOSXHUWNAY-IEHISDDYSA-N	649.877	3.067	0	1	KGAF	
COC(=O)CN([C@@H]1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1	29125501	GZPHCYJSTRJCEN-HXUWFJFHSA-N	587.079	3.460	0	1	KGAF	
CC[C@@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	29473130	PIKMEJCYGLUULJ-BKOYBLAQSA-N	700.922	3.260	0	1	KGAF	
NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cccc(-n3c(S)nc4cc(Cl)ccc4c3=O)c2)CC1	33596238	OKXBBCDWDQGTBF-UHFFFAOYSA-N	526.062	3.274	0	1	KGAF	
NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)Nc2ccccc2)CC1	36285189	OPEAJKHCEYMQQC-RUZDIDTESA-N	598.535	3.435	0	1	KGAF	
O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cnc2ccccc2c1	64245740	RASKUFRIXVZDBS-UHFFFAOYSA-N	508.420	3.156	0	1	KGAF	
Cc1cc(C[C@@H](N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(N)=O)[C@H](C)c2ccccc2)cc(C)c1O	72127074	QAAOETKKVXBFDC-MZMJYPAFSA-N	641.813	3.055	0	1	KGAF	
CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(NS(C)(=O)=O)CC1	84596622	ALTHSRSODSFAFQ-UHFFFAOYSA-N	562.777	3.136	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95605088	ORFKMZMTZBFHKM-UDCNLSRBSA-N	594.130	3.246	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95809955	KXWRGXLXIQTPBT-SBZVUBOMSA-N	683.832	3.071	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1	95810393	GHLJLHKVBJDFKH-DNRQZRRGSA-N	551.648	3.154	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95832776	IUARVXVZSOWMSN-BATDWUPUSA-N	629.736	3.414	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95856710	ZZJXJNRFUIXODW-IPVFLDMMSA-N	585.748	3.399	0	1	KGAF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](C)[C@@H]1C	96913436	NVXYFOZDDNUFQP-AGGZIRAGSA-N	594.742	3.132	0	1	KGAF	
Cc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1	100097152	UOBMFSXQYMYHJB-YHBIVLTJSA-N	500.599	3.128	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1	104370998	ZRQRIMLQBJYVQQ-XTEPFMGCSA-N	550.700	3.268	0	1	KGAF	
CCOc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)cc2)nc1N1CCOCC1	118218311	KSBPCANWYZSGFD-UHFFFAOYSA-N	532.601	3.495	0	1	KGAF	
CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@@]2(O)COC(=O)CC(C)C	138733235	NDHTVWHEZTVRJI-YICISRLPSA-N	524.607	3.214	0	1	KGAF	
COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2cc1F	149172398	XCSMKROOVVFXNT-UHFFFAOYSA-N	511.529	3.447	0	1	KGAF	
C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)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]21	253699148	SUWXCVINJBVOAI-YHSAHMDKSA-N	618.808	3.042	0	1	KGAF	
C[C@H](O)[C@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O[C@H]5C[C@@H](O)[C@@H](O[C@@H]6C[C@H](O)[C@H](O[C@@H]7C[C@H](O)[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C	255261095	QLHFZUMWECUDIA-NIBLBZLISA-N	724.929	3.065	0	1	KGAF	
CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1NC(=O)OCc1ccccc1	261117062	IXWYGOSFRDOORT-HDITXSAISA-N	504.583	3.353	0	1	KGAF	
CC(=O)O[C@@H]1C#CC=CC#CC[C@H]2C(=O)N(C(=O)NCCCCCN(C)C(=O)Cc3cccc4ccccc34)[C@H]12	299806305	BPWGSSPRUKAUQM-QVKOCQLISA-N	539.632	3.446	0	1	KGAF	
Cc1cc(Nc2ncc(Cl)c(=Nc3cn(C)nc3S(=O)(=O)C(C)C)[nH]2)c(OC2CC2)cc1S(C)(=O)=O	473088017	HLAOWAJZFVQPIU-UHFFFAOYSA-N	555.082	3.208	0	1	KGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(=NCc2cccc(NC(=O)/C=C/CO)c2)[nH]1	473109496	SJMXCTNGSDEJKA-QPJJXVBHSA-N	538.052	3.155	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(COc5ccc(S(=O)(=O)N(C)C)cc5)[nH]c4c3)cc2)CC1	586931427	CLWONWCRKJQVLO-UHFFFAOYSA-N	562.696	3.392	0	1	KGAF	
CC(C)(C)OC(=O)Nc1nc(Cl)ccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289585	FQJLUHXLDQMZPI-LATSPALZSA-N	673.071	3.033	0	1	KGAF	
O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc(C(=O)O)[nH]c1-2	587524700	LLLXIBOFSLUKPP-SANMLTNESA-N	502.435	3.107	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1	587820338	CTTMTIBYYFBQLG-SWRMXRSPSA-N	590.530	3.291	0	1	KGAF	
COC(=O)Cc1cc(OC)n(-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)c1OC	587946833	XOTDRPZTKPNOFV-UHFFFAOYSA-N	604.599	3.384	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(C)c1cc(-c2ccccc2)nn1C	961955718	WBFCMUPAIGVVFX-ALKXEMMNSA-N	551.647	3.042	0	1	KGAF	
CC(=O)CC1=C[C@]2(c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O1	962399058	CAHHGPJBHHJGRG-CSMAONGVSA-N	764.784	3.370	0	1	KGAF	
O=C1c2ccccc2C(=O)N1CCN1C(=O)[C@@]2(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c2ccccc21	962670960	RMOAMYIIVBPWKC-AJQTZOPKSA-N	546.583	3.220	0	1	KGAF	
CC(C)CC(=O)NCc1cnc2c(cnn2-c2cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn2)c1	1772581157	LWHXZWSOYVKXNL-OAQYLSRUSA-N	513.618	3.137	0	1	KGAF	
COCCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1	1772581550	OCJFSDQZBJFGTN-UHFFFAOYSA-N	516.528	3.121	0	1	KGAF	
COc1ncc(-c2ccc3ncn(CCN4CCOCC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(Cl)cc1	1772589317	HHCNRRZAZFMSEA-UHFFFAOYSA-N	556.044	3.254	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@H]3CC[C@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@@]54O)C3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	2356694963	OQQLWHSEFACXNN-HMPSPUPESA-N	712.833	3.407	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](NC(C)=O)[C@@H](C)CC)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O	2356845505	OFOXVNWTUKUNBI-NWEFBHQLSA-N	608.780	3.292	0	1	KGAF	
O=C1NC[C@H](CCCCN2CCN(CCC3CCCCC3)C(=O)C2=O)N(CCC2CCCCC2)C1=O	95569564	BQFVLZZYBAUIHO-DEOSSOPVSA-N	502.700	3.095	0	3	KGAF	
COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC1(C(=O)NCCc2c[nH]c3ccccc23)CCCCC1	205714524	XIJZCOLBNKJTDD-VWLOTQADSA-N	504.631	3.020	0	3	KGAF	
CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)C(F)(F)F)C(C)C	3945918	ZKYHPNVSPSJNRY-ZLNRFVROSA-N	646.654	3.202	0	1	KGAF	
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	14953866	NAIODHJWOHMDJX-WEILLYSYSA-N	507.627	3.061	0	1	KGAF	
CC(C)c1cccc2c1C(=O)[C@H](COC(=O)c1c(Cl)ccc(S(=O)(=O)N(C)CCN(C)C)c1Cl)S2(=O)=O	26578721	LSJIGOOIUZINGW-IBGZPJMESA-N	591.535	3.495	0	1	KGAF	
COCc1cc(Oc2c(I)cc(C[C@H](N)C(=O)O)cc2I)ccc1O	27564131	CGUKSZHLQJXXJP-AWEZNQCLSA-N	569.133	3.495	0	1	KGAF	
COc1ccccc1-c1ccc(C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O)cc1	27848833	KNBUMBGSBPCJDJ-SUGCFTRWSA-N	637.781	3.286	0	1	KGAF	
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)[P@@](=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1	28235675	SNARVSKRSPZKKQ-NMKLKRETSA-N	657.749	3.167	0	1	KGAF	
O=C1C[C@@H](N2CCOCC2)C(=O)NC[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1	28638940	OZOXDTUEGQWADF-RVLOQZQWSA-N	719.670	3.178	0	1	KGAF	
CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H](N)Cc1ccc(F)cc1	36415068	FBIBREHNRFMLIZ-PVHODMMVSA-N	518.633	3.046	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N3CC[C@H](OC)C3)cc(-c3ccccc3)n2)CC1	49710458	FYQUKYREUIGHPL-AHWVRZQESA-N	653.733	3.402	0	1	KGAF	
O=C(CNC(=O)[C@H]1CCCN1C(=O)/C=C/c1ccccc1)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1F	49781310	OUPKFXWONMZSJI-IFNJAHOJSA-N	574.628	3.129	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C	82165250	ZCQKTUKBRYKQDW-NOZRDPDXSA-N	500.684	3.366	0	1	KGAF	
CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2	82182286	UZYVBHBZFZZARO-JTHBVZDNSA-N	516.708	3.407	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)O[C@]12C	95545470	WURUTZKGAYWAHG-SXYBXLODSA-N	722.873	3.023	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)O[C@]12C	95545471	WURUTZKGAYWAHG-JJTCBDHHSA-N	722.873	3.023	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4cc(CO)cc(Cl)n4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	95608621	UBXFIOUNMGLFDI-KPDPSNAPSA-N	799.447	3.233	0	1	KGAF	
COc1ccccc1NC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95717032	VHCWNMHMOJODGV-QEEYODRMSA-N	521.412	3.237	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95834461	TURDGVSNTPNANO-DGUDUIIESA-N	575.622	3.447	0	1	KGAF	
NC(=O)C12CC3C[C@@H](C1)C(NC(=O)CN1CCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)[C@@H](C3)C2	101508847	LZIPVWJWTGYZSZ-IYUXKNHUSA-N	549.908	3.200	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1	104339992	UHEQGOXILYQPAQ-CLJLJLNGSA-N	566.699	3.107	0	1	KGAF	
COC1(OC)C[C@@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@@H]2S(=O)(=O)c1ccccc1	105484350	MAUOGJCYMNQDCN-QUMGSSFMSA-N	555.674	3.091	0	1	KGAF	
Cc1cc(COc2ccc(S(=O)(=O)N[C@H]3CCN(C(=O)NC(C)(C)C)C[C@H]3C(=O)NO)cc2)c2ccccc2n1	138590030	VZRZTHKOLJCFEG-NOZRDPDXSA-N	569.684	3.105	0	1	KGAF	
C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(N)=O	144530872	MDMQULYGCYNXQN-DFBJGRDBSA-N	501.583	3.293	0	1	KGAF	
CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O	150534358	UZPDYZMKKXCERD-BQYLNSIHSA-N	855.990	3.228	0	1	KGAF	
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1	169327406	JUULLZOYILZTBT-UBBRYJJRSA-N	654.736	3.080	0	1	KGAF	
Cn1cc(-c2nc(C(=O)NCCC(=O)O)c(O)c3cc(-c4ccccc4)c(=O)n(Cc4ccccc4)c23)cn1	169711083	HGGZLQOSQMYFGO-UHFFFAOYSA-N	523.549	3.422	0	1	KGAF	
C[C@H]1CN(CC(=O)NC2[C@@H]3CC4C[C@@H]2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1	169727792	WMNWSFCMPBLVPL-WYRCBMHHSA-N	563.935	3.446	0	1	KGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@H]32)c2cc(-c3nn[nH]n3)ccc12	205040045	LFRPVUKZMOAYAL-AQKFKSFVSA-N	535.967	3.122	0	1	KGAF	
COC(=O)C1=C(CN2CCO[C@H](C(C)C)[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl	224129326	OJFSYKBCUNAALV-SLFFLAALSA-N	537.013	3.264	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N1[C@H](C(=O)N(C)Cc2ccccc2)C[C@@H]2CCCC[C@@H]21)[C@H](C)O	253638728	UKLJHVZDGRSRNQ-KHWDZZHQSA-N	643.785	3.033	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@@]2(C)[C@@]12COC(=O)C2	255261863	QYJNHCJKVKCJTN-GHIJOGRJSA-N	706.870	3.203	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc3c(c2)CCO3)[C@H](C)[C@@H](O)[C@]1(C)O	299813581	XZULFUGGNCOHLH-QHIVSTFCSA-N	953.225	3.418	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN	299882395	PRCOKMCFNFBNQS-GRYUFTJMSA-N	550.144	3.265	0	1	KGAF	
COC(=O)c1ccc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2n1	586998417	JGCRETHMCPAQNM-UDMYXELHSA-N	679.480	3.480	0	1	KGAF	
Cc1nc(Nc2ccccc2)sc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316362	DSFHCJGTGKTTDL-KKIASJTKSA-N	648.690	3.320	0	1	KGAF	
CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)[C@]43N[C@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)[C@@H]1C2(C)C	962647887	YWBBMJPQYFDXTD-JGAVNNLISA-N	621.649	3.354	0	1	KGAF	
C[C@@]1(c2nn(-c3ccc(F)cc3F)c(=O)nc2O)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963173588	DXOGKUYSPMBXDU-JLTOFOAXSA-N	516.810	3.146	0	1	KGAF	
CC(C)OC(=O)O[C@H](C)n1c(=O)ccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c1=O	1857573335	ZHLNYVVCYYEXAG-JDLXWEBPSA-N	659.601	3.210	0	1	KGAF	
COc1ccc(Cn2cc(CCC(=O)N=c3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)n[nH]3)nn2)cc1	1857601506	HODCLPKLNRPKCE-UHFFFAOYSA-N	612.720	3.111	0	1	KGAF	
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)OC)OC)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)N(C)C	1857629240	DPILLBBVETYOFK-GPUAIZOUSA-N	789.072	3.007	0	1	KGAF	
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]3Nc3cccc(F)c34)c3c(F)cccc3N[C@H]21	2356645034	CLQNWGRXIVBQNQ-OXYMZJNFSA-N	700.746	3.328	0	1	KGAF	
Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@]2(O)CO)c1	2356870206	XOIXRLGXCRKHRA-OFEDNWQBSA-N	740.718	3.436	0	1	KGAF	
CC(C)CCC[C@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C	2356873498	ZFDXYNQSQBURHJ-MAUGUJEHSA-N	676.866	3.154	0	1	KGAF	
CCOC(=O)c1csc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)n1	201440523	AUQJGAJTAJVBKZ-JTQLQIEISA-N	508.441	3.183	0	3	KGAF	
CC(C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	786971	CPOUYAQGTVFKBZ-IZLXSDGUSA-N	528.653	3.318	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1nc2ccccc2[nH]1	13472299	DANFDLDCLSODGV-IGKIAQTJSA-N	511.626	3.068	0	1	KGAF	
CN(Cc1ccccc1)c1nc(OCCCO)nc2c(N(C)Cc3ccccc3)nc(OCCCO)nc12	13583393	SHLCTDACJWUXME-UHFFFAOYSA-N	518.618	3.215	0	1	KGAF	
COc1cc([C@@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@@H](COC(C)=O)[C@@H]2COC(C)=O)cc(OC)c1O	14616625	PHPSKSJVYFWRIV-AMIJONBRSA-N	518.515	3.318	0	1	KGAF	biogenic
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O	14976267	GRMCSCYPDCPNRA-TZRRMPRUSA-N	502.548	3.436	0	1	KGAF	in-vitro
CCOc1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1	27082004	OMVIYEGFPJBUMA-DJJJNLSMSA-N	657.856	3.266	0	1	KGAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2cnccc12	27182218	DQJSXDFUBSMJPO-ZXRKZBAXSA-N	551.647	3.167	0	1	KGAF	
CC(=O)OCc1ccc(OP(=O)(COCCOn2cnc3c(N)ncnc32)Oc2ccc(COC(C)=O)cc2)cc1	28769720	ZKFIRLLTRPQMCR-UHFFFAOYSA-N	585.510	3.289	0	1	KGAF	
COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O	28954133	VZQKKUBOCNHUBE-RPBOFIJWSA-N	518.515	3.326	0	1	KGAF	
CS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@H](NS(=O)(=O)c3ccc4onc(N)c4c3)C2=O)c(F)c1	29126034	OUNVKLVRDVVFNX-FQEVSTJZSA-N	558.613	3.094	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)NC(C)(C)C	49654852	CTGMNPIYDKOSFP-IVPISEAZSA-N	626.843	3.275	0	1	KGAF	
Cc1ccc(C)c(Cn2cc(C[C@H](C)Nc3ncnc4c3ncn4[C@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)c1	49771424	JCHGZFONHZXZCN-AEHKVSBASA-N	595.704	3.387	0	1	KGAF	
COc1cc(OC)cc([C@H](CNc2nc(Nc3ccccc3)nc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2)c1	49777617	BPNMKPHMQGZYIM-GNJJVCNNSA-N	598.660	3.443	0	1	KGAF	
CO[C@@H](C(=O)N[C@H]1CC[C@H](C(=O)OCCCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C	70462995	UEUJGYDAAQXWNZ-OKRWGDCYSA-N	598.822	3.408	0	1	KGAF	
CCNc1nc(N2CCC(CCCC3CCN(C(=O)C(N)=O)CC3)CC2)nc2cc(OC)c(OC)cc12	82110887	MTECGGKCBUSXDJ-UHFFFAOYSA-N	512.655	3.189	0	1	KGAF	
COc1ccc(CCNc2nc(N3CCN(C(=O)c4cnccn4)CC3)nc3cc(OC)c(OC)cc23)cc1	82118362	BOBLPTMESHRHBK-UHFFFAOYSA-N	529.601	3.063	0	1	KGAF	
COc1cc(-c2nc(NCCc3ccc(Cl)cc3)ncc2C(=O)NCCNC(C)=O)cc(OC)c1OC	82144900	DCBNTPQOQJFAQH-UHFFFAOYSA-N	528.009	3.343	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	82166485	GMDGFJQMXMJZPQ-XZZVZQAVSA-N	522.646	3.002	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O	82236120	DDFSXBBWLUZFQX-DKRHUIDYSA-N	530.669	3.174	0	1	KGAF	
COc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95542050	FIGISBJSOVEARM-CUPIEXAXSA-N	842.951	3.261	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](n2ccc(O)c(-c3ccc(-c4ccccc4)cc3)c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	95559981	GINJRMHCSDJZFJ-GTVIQNQPSA-N	521.522	3.212	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]1C	95688625	UCVRUKRGUKDLJG-GGUMNFRJSA-N	515.582	3.057	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95833669	YJZQJXHMOOPQPU-VDABOFBKSA-N	604.129	3.175	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21	104455074	WZYCRRAACPBPPX-AYRHNUGRSA-N	618.797	3.469	0	1	KGAF	
N[C@H]1C[C@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149157819	UQVNDLXCWMYEIP-UKHVMPPLSA-N	548.619	3.025	0	1	KGAF	
C/C=C(\C)[C@H]1OC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C\C[C@H](O)[C@@H]1C	169292096	JUJXAYASADIXIM-PKVWMKOGSA-N	826.045	3.238	0	1	KGAF	
CN(C)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1	169703431	QILDCXIKUWECFZ-UHFFFAOYSA-N	552.719	3.479	0	1	KGAF	
CCCC(=O)Nc1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cn(C)c1=O	221107077	MKWYFPJZFLPQIN-UHFFFAOYSA-N	503.603	3.265	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cccnc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586910037	NFZDQMQRGFRBOE-OORJBIQPSA-N	537.657	3.355	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203695	HDGGCSBKACGTON-XOETXKDRSA-N	546.628	3.288	0	1	KGAF	
Cc1c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[nH]c2ccc(Cl)cc12	587284525	HDUITXHIOIQXPE-PDOHALIKSA-N	610.015	3.080	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2ccccc2Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286815	UBFZAHLUIGEVAV-QVOCDDILSA-N	633.049	3.493	0	1	KGAF	
O=C(O)CCOCCOCCOCCOCCNC(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587569740	HCAPRJMDHAIDFW-MVSFAKPFSA-N	609.628	3.366	0	1	KGAF	
COC(=O)COc1ccc(CC[C@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1	963663517	AUNQIERFKWNXDN-HEWUYBSCSA-N	546.620	3.118	0	1	KGAF	
O=C1C[C@@]2(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c2ccc(Br)cc2O1	963701789	JBTZEDXOODMDFO-BERHBOFZSA-N	551.393	3.034	0	1	KGAF	
COc1cc([C@@H](CO)[C@H](OC)c2ccc(O[C@H](CO)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O	1772626373	UQOVSXIRZKTFMV-DTPJCDMHSA-N	530.570	3.061	0	1	KGAF	
CN1CCN(Cc2ccc(-c3cn4c5c3=CNC(=NCCCCCCCC[C@@H](O)CCC4)N=5)cc2)CC1	1772640220	DTHWSLYDAOOPOE-AREMUKBSSA-N	504.723	3.105	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCOCCOCCOCCCNc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O	1857597470	NAENXYHPJLZWFB-LHEWISCISA-N	964.094	3.138	0	1	KGAF	
O=C(CN1C(=O)[C@@]2(CCOC[C@H]2F)O[C@H]1c1cccc(Cl)c1)Nc1cc2c(cn1)C[C@]1(C2)C(=O)Nc2ncccc21	1911574275	LREUBQQMJXJGNU-CWQHLKFOSA-N	578.000	3.112	0	1	KGAF	
COc1cc(CC[C@H](OCO)[C@@H]2[C@H](Cc3ccc[nH]3)C[C@H](O)[C@@H](Cc3cc(OC)c(O)c(OC)c3)[C@H]2O)ccc1O	2356299745	NXIAWQLZCUPHHI-QRPHWBEBSA-N	571.667	3.179	0	1	KGAF	
CNCOc1cc(OC)c2c3c1[C@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4	2356373201	UJASNWOTOXRZOZ-UHQDAANJSA-N	536.581	3.365	0	1	KGAF	
COc1cc(C=CC(=O)O[C@H]2C[C@H]3C[C@H](OC(=O)Cc4cccc(O)c4)C[C@H]2N3C)cc(OC)c1OC	2356603764	IYHVGWKIDIDOTL-PNJWGLBASA-N	511.571	3.364	0	1	KGAF	
CCC[C@@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H]([C@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)OC(=O)C(C)=CC[C@H](O)[C@@H]1C	2356854435	RORCVIYTNLLWHF-IOHCVXJMSA-N	828.061	3.414	0	1	KGAF	
CC=C(CCNC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)[C@H](CO)CC1=CN[C](N)C=C1	2356870010	KWXWUZIPHUNKDJ-SYZMQTAYSA-N	646.717	3.015	0	1	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	788121	VVXFGQJNAIQNLV-JYFHCDHNSA-N	554.663	3.415	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1c[nH]c2ccccc12	3920289	VMOOLVSJTUFXQU-UIUQJESISA-N	524.621	3.129	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC	4080817	UBXCBWAWOXYSJI-QFUCXCTJSA-N	501.967	3.243	0	1	KGAF	
COCc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1	14967999	HRMPDLKLCHFEFH-PKTZIBPZSA-N	543.592	3.177	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)[C@H]1CCN1	28397011	ADKXRZJLKVSHGB-KAYWLYCHSA-N	566.171	3.472	0	1	KGAF	
Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Br)cc3)C(=O)OC3CCCCC3)c(=O)n21	29227338	RXJRFIVHHNTFRH-RPWUZVMVSA-N	657.591	3.496	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3[nH]c4ccc(Cl)cc4c3F)sc2C1	49757477	MVAVQDNPGSCRCB-SOVGHPHASA-N	561.083	3.190	0	1	KGAF	
C[C@@H]1c2ccccc2CN(C(=O)[C@H](N)Cc2ccc(O)cc2)[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	49760129	FHYMFNMJTKMYQF-VPRPWHLUSA-N	648.760	3.316	0	1	KGAF	
CCc1c2c(nc3ccc(OCC[n+]4cccc(C(C)=O)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	53246980	HRJRHZCWHNRSGM-HKBQPEDESA-N	540.596	3.211	0	1	KGAF	
O=C(CSc1nnc2c(n1)[nH]c1ccc(S(=O)(=O)N3CCOCC3)cc12)c1ccc(Br)cc1	59530961	PERPBGYRWDSMRU-UHFFFAOYSA-N	548.444	3.265	0	1	KGAF	
CCOC(=O)N1CCN(c2cc3nc([S@](=O)Cc4ncc(C)c(OC)c4C)[nH]c3cc2NC(C)=O)CC1	72174671	NQQAYYOVDJHJJX-QNGWXLTQSA-N	528.635	3.128	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(=O)(=O)c3cccc5nsnc35)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	73278541	MOKRUCNSJWGMPN-ZAJAUZIHSA-N	611.654	3.400	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95606266	GDWNAJGFHLZQOE-VQIJPQRFSA-N	812.018	3.091	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C	95688626	UCVRUKRGUKDLJG-YTZAWJCFSA-N	515.582	3.057	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCCN(C)C)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95825948	HJLKSNOGFODLMM-XJGOYTCSSA-N	583.730	3.288	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1	95900821	OKSBXXIUCLCGOM-LFSKCEFNSA-N	515.006	3.406	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c(-c3cccs3)nn(Cc3ccccc3)c1=O)N2	100424905	IOYMXYMOOHVICG-UHFFFAOYSA-N	556.647	3.295	0	1	KGAF	
CC(=O)N1[C@H]2CC[C@H]1CN(C(=O)OC1([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2	101373488	UPTFCSZWKUUGCL-ZPFZUWPUSA-N	552.093	3.263	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	104454540	CESBLNRLWWVRKI-PDDLMNHVSA-N	622.738	3.414	0	1	KGAF	
O=C(c1nn(-c2cccc(CN3CCCCC3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112942314	YYDHSDLMQPQAPK-UHFFFAOYSA-N	506.628	3.285	0	1	KGAF	
CC(C)[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCCc1ccccc1	150543193	NVRMXEOEOKUEAM-PHEVHMDISA-N	706.693	3.468	0	1	KGAF	
Nc1cc2c(c3ccc(S(=O)(=O)NCCO)cc13)[C@@H](CCl)CN2C(=O)c1cc2cc(OCCCN3CCOCC3)ccc2[nH]1	163627074	MYNWOLFFRNNACL-NRFANRHFSA-N	642.178	3.258	0	1	KGAF	
CC(C)C[C@H](C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(N)=O)C(C)C	169348897	VOSUPDOPDSAAPZ-PVBXUAPSSA-N	582.742	3.068	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC	169713277	WBHAHKAAUWGEAL-BVFBYZCCSA-N	812.018	3.297	0	1	KGAF	
COC(=O)C[C@H](NC(=O)CNC12C[C@@H]3C[C@H](C1)CC(NC(=O)[C@H](CCCCN)NC(=O)OCC1c4ccccc4-c4ccccc41)(C3)C2)C(=O)N[C@H](C(=O)OC)C(C)C	196082462	VOCAMHMGGUIVNV-VNOUJLQISA-N	816.997	3.182	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)NCCOC)c(F)c3)c2C1=O	225324360	YMDDFJYIGMGPDM-HDICACEKSA-N	542.612	3.051	0	1	KGAF	
C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C[S@](C)(=N)=O)cc2F)cn1	299821272	CDEAEZQLBRDDDP-HKAXXWCVSA-N	529.520	3.488	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC	299876037	DYWKRJNQBJTUMC-LRXVAGHRSA-N	505.011	3.087	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c(O)nc(S)nc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586910630	IVUOPPYMQXTXJO-QHIGOAFPSA-N	618.797	3.252	0	1	KGAF	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1	586951036	GUBDOZZNCBPGJP-UHFFFAOYSA-N	553.714	3.409	0	1	KGAF	
CN1CCN(c2ccc3nc([C@H](N)Cc4cc(I)c(O)c(I)c4)[nH]c3c2)CC1	587178985	BHSXNRXROQQGRC-MRXNPFEDSA-N	603.246	3.472	0	1	KGAF	
CC[C@@]1(c2ccc3cc(OC)ccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305489	FQDOPFWBYKIWSY-LMQCMXTLSA-N	630.646	3.363	0	1	KGAF	
COc1cc2c(cc1OC)[C@@]1(O)[C@@H](CO2)Oc2c(ccc3c2C=CC(C)(C)O3)[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587314446	JELJQUVAMGBMTH-ULNBULSGSA-N	826.804	3.034	0	1	KGAF	
COc1cc(O)c(OC)c2c1[C@@]1(C[C@H](c3ccccc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315468	NSWAABPJZHJLAL-HOXCCODESA-N	716.692	3.038	0	1	KGAF	
C[C@@H]1CSc2ccc(Cl)cc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587319254	MEJIEAQSMDMRCX-ORKLNTJISA-N	629.083	3.187	0	1	KGAF	
Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)C(=O)N2C)o1	587338634	UETDMYGMIDSBMQ-YYZPWFNASA-N	672.645	3.224	0	1	KGAF	
COc1cc2c3c(c1)O[C@@]1(c4c(OC)cccc4C(=O)c4c(O)c5c(c(O)c41)[C@@H](O[C@H]1C[C@H](N)[C@H](O[C@H]4CCCCO4)[C@H](C)O1)C[C@](O)(C(=O)CO)C5)[C@@H](C2)C3=O	587433696	UQSSZQGTXUMMJS-SNFJCUPESA-N	787.815	3.021	0	1	KGAF	
COc1cc2c3c(c1)O[C@]1(c4sc(Cl)cc4S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1)[C@@H](C2)C3=O	587452842	PVFOKTYBCNOYQI-BNXMZRKRSA-N	531.999	3.089	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12C[C@@H]1CC[C@H](C2)N1C(=O)OC(C)(C)C	961786089	PHGFOGYWXZGPIQ-LYGNXIDGSA-N	576.694	3.135	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)C[C@@H]1C[C@H]2CC[C@H]1C2	962048225	XFRHCTOTPDIGOP-MIGYLSIESA-N	503.643	3.420	0	1	KGAF	
O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(C=C(CO)O[C@H](CN3CCC(Cc4ccccc4)CC3)C2=O)N1	962705279	VMVRDBWXJSPQFW-OARDWFSCSA-N	562.560	3.438	0	1	KGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)cc(C(F)(F)F)c3)CC2)cc1	1772574680	LHZXBGQMUCJKLI-UHFFFAOYSA-N	502.511	3.467	0	1	KGAF	
O=C(NC[C@@H](O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)C4CC4)c(F)cc3F)cc1CC2	1772592576	MMBBPJLSDMRDON-HXUWFJFHSA-N	535.547	3.470	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]2)c(OC)cc1N1CCN(S(C)(=O)=O)CC1	1857629903	NFEVUNUPHSNYNT-UHFFFAOYSA-N	664.210	3.436	0	1	KGAF	
CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)O[C@@H](C(=O)NCCc1ccccc1)c1no[n+]([O-])c1C)O2	1857634382	SVPMFEXNECJKKQ-GGXMVOPNSA-N	551.596	3.194	0	1	KGAF	
O=C1[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(O)cc2)C(=O)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(O)cc1	1857639308	FZSXKKGJJJPNLY-CLJLJLNGSA-N	578.624	3.329	0	1	KGAF	
N[C@H](CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](CC(Cc4ccncc4)=C[C@@H]3C(=O)O2)CC2CCC(CC2)C12CCCC2)C(=O)N[C@@H](O)C(=O)O)C(=O)O	2356293968	RAJCFPQPXUTUHI-RCSCOWFZSA-N	724.877	3.066	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](CO)O[C@H](O[C@@H]2[C@H](O)CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1OC(C)=O	2356328981	NQZJUEANUWEVDA-WYUUPJPRSA-N	967.156	3.126	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2F)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6F)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]12	2356566631	NSSWCARGHFSRIQ-SXJAIGIASA-N	700.746	3.328	0	1	KGAF	
CCCC[C@H](CCCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@@H](O)CCOC[C@H](O)CO)OC(C)=O	2356615993	PCRCNYBALWTCRN-GLAVCGJZSA-N	550.774	3.383	0	1	KGAF	
CNCN[C@H](CCC(=O)N[C@H](CS[C@@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C(CCCO)[C@H]1C(=O)OC2=C13)C(=O)N[C@H](O)C(=O)O)C(=O)O	2356620654	AODSGGOBPLEOCG-KMRYHCTNSA-N	824.010	3.081	0	1	KGAF	
CCCC[C@H](CCCO)[C@@H](C[C@H](OC(=O)CNC)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O	2356636451	IVULXKQCUWIZQZ-HYZYYIOASA-N	536.710	3.345	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](NC)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC)C=C[C@H]1CNCCO	2356704952	OEOWYGBRKIQEJV-VHUKTZEPSA-N	629.887	3.460	0	1	KGAF	
CCCCC[C@@H]1CCC[C@@]1(O)[C@H]1O[C@H](Oc2cc(C(=O)O)cc3cc(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O	2356767677	FQGLFEBVICMQDN-DWSZSHQYSA-N	546.613	3.053	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]2O)C[C@]2(C)[C@H](CCC(=CCO)CO)C(C)=CC[C@@H]2C1(C)C	2356784157	NLUJZWRFFGTCSK-DEFPYSQYSA-N	608.769	3.358	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccccc1)C(=O)N2	756141	BDONYSQLGWGLMA-IZLXSDGUSA-N	532.685	3.398	0	1	KGAF	
COc1ccc(CCN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1OC	758258	KLIWHEBKOAQFQW-FTJBHMTQSA-N	578.710	3.139	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@H](C(=O)N2CCOCC2)[C@@H]1c1ccccc1	3927890	VODBBWOBQAWRSZ-HXZLNTDVSA-N	654.874	3.282	0	1	KGAF	
COCCOC(=O)N1CCC([C@H](NS(=O)(=O)c2ccc(-c3ccc(SC)cc3)cc2)C(=O)O)CC1	13863413	FNURWSLLBXZLRC-QFIPXVFZSA-N	522.645	3.302	0	1	KGAF	
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1nnc(S)s1	14948727	HBSLPEMCEWWBRI-IAQYHMDHSA-N	560.510	3.167	0	1	KGAF	
CC(C)c1cccc2c1C(=O)[C@H](COC(=O)c1c(Cl)ccc(S(=O)(=O)N3CCN(C)CC3)c1Cl)S2(=O)=O	26578393	PBTHLFNLIVUDLM-IBGZPJMESA-N	589.519	3.249	0	1	KGAF	
CN(CCCNS(=O)(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(=O)O)o4)c(Cl)c3Cl)nn2C)CC1)C(=N)N	28362467	CGTCTDQBOPENPK-UHFFFAOYSA-N	642.566	3.493	0	1	KGAF	
COc1ccc(Cl)c(Nc2nc(-n3cnc4ccncc43)nc3c2cc(C(=O)N2CCN(C)CC2)n3C)c1	28822414	VZJQVOZCBLRROZ-UHFFFAOYSA-N	532.008	3.495	0	1	KGAF	
CC(C)N(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1	40952472	OPQMHLKQNNIKBF-UHFFFAOYSA-N	516.690	3.174	0	1	KGAF	
CC[C@H](CN(C(=O)C(=O)O)c1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)O	49614872	YMFKPQJFMJWDRV-FYYLOGMGSA-N	673.716	3.118	0	1	KGAF	
COc1cc(Nc2nccc(N3CCC(NS(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)n2)cc(OC)c1OC	49722578	SXHVGJRMSKRMJC-UHFFFAOYSA-N	556.645	3.152	0	1	KGAF	
COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1	72181631	PYEVUJXYLLDVLP-FQEVSTJZSA-N	565.700	3.047	0	1	KGAF	
COc1ccc(C2=NN(CCCCNC[C@@H](O)c3ccc(O)c(NC=O)c3)C(=O)[C@H]3CCCC[C@@H]23)cc1OC	73258796	CYDUYTLCMWZTJY-OTNCWRBYSA-N	538.645	3.434	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	95536618	QPZAABVYCBMYHU-PVRCWBQZSA-N	839.891	3.346	0	1	KGAF	
CC[C@H](C)[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	95573959	HYPQUMPLSZWFKU-VTBJMMJKSA-N	605.556	3.276	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95604853	LPILWMFVJVLZEW-DYLHXGEVSA-N	637.802	3.027	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCS2)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1	95606792	JFFSTSCXZIGPDM-XBECUJOASA-N	791.028	3.169	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O	95689225	SKGDHEHUMDACHN-LLJLJFOGSA-N	515.582	3.057	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O1	95859679	LTGDTYHJVMKPBL-NBCVKUGOSA-N	534.742	3.324	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCc4cccc(F)c4)O[C@@H](CO)[C@@H]2O3)c1	95900505	GERXZWRQFCUSQI-HWMSKCLUSA-N	556.612	3.336	0	1	KGAF	
C[C@H]1CC[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)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@]1(C)O	100782357	RRIMLWHUVCZACL-FXZVMTTCSA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
NCCCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	104349947	TXTSKKVWVHPGGQ-XZWHSSHBSA-N	571.722	3.182	0	1	KGAF	
COCCNC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1cc(OC)c(OC)c(OC)c1	105172514	VWECUEDREXGSDP-UHFFFAOYSA-N	540.617	3.242	0	1	KGAF	
COC[C@@]12C[C@@H](C(=O)NCc3cccc(Cl)c3F)N(C(=O)Cc3cn(C(N)=O)c4ccccc34)[C@@H]1C2	148049232	WZLBSBJTLBBGRZ-UZINWLIJSA-N	512.969	3.226	0	1	KGAF	
CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1	169323461	HJGBKSHYCKEJGU-LJAQVGFWSA-N	650.802	3.102	0	1	KGAF	
Cc1cc(CN2CCC[C@H]2CO)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O	169711477	OUZNKFDAVPGINF-NRFANRHFSA-N	527.419	3.128	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169713355	ZEIRAGBDQDJMBJ-LPUDLJSXSA-N	874.097	3.478	0	1	KGAF	
O=C(CCN1CCCC[C@H]1CCO)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCN4CCCC[C@@H]4CCO)cc3N=C2C=C1	195327746	OBHJXNYEVPQPTH-REUBFRLUSA-N	591.753	3.334	0	1	KGAF	
COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)cc1	195419754	RFKZTLNYMPTTKB-REXDLXGFSA-N	564.727	3.355	0	1	KGAF	
CC(C)C[C@H](N[C@H](CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O	253691516	FYUUFFFGPVCJOK-QNRWOPMTSA-N	660.768	3.300	0	1	KGAF	
Cc1nn(Cc2ccc(Cl)cc2)c(C)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287059	VGHNNTGDTJUQLP-BIUVMLSKSA-N	665.095	3.152	0	1	KGAF	
COc1ccc(-c2cccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587307977	PFSTXGBPCSGKIF-ZRNVJYDMSA-N	628.630	3.313	0	1	KGAF	
Cc1ccc2c(C)c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)oc2c1	587317018	SUQLLYOOHMWSNB-DCLXWOEMSA-N	590.581	3.000	0	1	KGAF	
CO[C@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3([C@@H]4N[C@H](C(=O)O)Cc5ccc(O)c(C)c54)[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	963529362	XDXFWXNFNUOHSR-LZFWVTMOSA-N	725.876	3.445	0	1	KGAF	
CC(=O)CC(=O)N(C(=O)C[C@@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21)c1ccccc1C	963707546	ZOSRRUHDCMAPMK-ZTMGNVKNSA-N	585.657	3.171	0	1	KGAF	
COc1ccc2oc(=O)cc(Cn3cc(Cn4c(=O)n(Cc5cn(Cc6cc(=O)oc7ccc(OC)cc67)nn5)c5ccccc54)nn3)c2c1	1857572256	QLJQKNXDVYQXMR-UHFFFAOYSA-N	672.658	3.409	0	1	KGAF	
CC[C@H](C)N1CCN(Cc2ccc(-c3cc(=NS(=O)(=O)c4cc(N5CCOCC5)cnc4OC)cc[nH]3)cc2)CC1	1857749271	FSMIAKHLNZRKKJ-QHCPKHFHSA-N	580.755	3.128	0	1	KGAF	
CCCCCOC(=O)CC[C@H](N[P@@]1(=O)CO[C@H](Cn2cnc3c(N)ncnc32)CO1)C(=O)OCCCCC	1857774846	CONXOYAXWDTLRM-NMGQBULTSA-N	554.585	3.180	0	1	KGAF	
CCC(=O)O[C@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)CC(C)C)[C@]12C	2356372478	FUFURRIPRCIVGJ-AIMYWHPGSA-N	524.695	3.260	0	1	KGAF	
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@H](C[C@]34CCCC[C@@H]3CNc3ccccc34)[C@@H]2C(=O)O)ccc1O	2356510786	LKAAOMPBSQNAJY-QGALEHGKSA-N	826.900	3.013	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)C[C@@H]4[C@]3(C)CC[C@]3(C)[C@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@H](O)C[C@@]43C)C2(C)C)[C@H](OC(C)=O)[C@@H]1O	2356586441	ZZBMDTNGBMRRFC-WJHRBWCMSA-N	855.072	3.141	0	1	KGAF	
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)CC[C@H]2C(C)(C)[C@H](O)CC[C@@]12CO	2356646680	LXXFDFNZMAGSJN-MZXOIPGVSA-N	638.883	3.297	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@@]56O)[C@@]4(C)C[C@@H]3O[C@@]12O	2356652433	CLKOLSXTLOJPSL-LSNATLPJSA-N	560.684	3.393	0	1	KGAF	
CCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]23[C@@H](O)OC(=O)[C@H]2[C@@H](C(=O)OC)CC[C@H]3[C@@]2(C)CCCC(C)(C)[C@@H]12	2356801367	QOBSQICJJDKWRQ-HXYXJWTGSA-N	508.608	3.153	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC1=O)C(=O)O	2356807362	WHFXVNGDVHVYFT-OQMAITCPSA-N	806.018	3.067	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1Cc2c(c(Cc3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C](N)C=C1	2356864095	YGFCHFVIZWWCFW-BNHRFMORSA-N	587.653	3.233	0	1	KGAF	
CCN1C(=O)[C@H]2CC(=O)[C@@H]3[C@@H](CN(S(=O)(=O)c4ccc(C)cc4)[C@H]3c3ccccc3Cl)[C@H]2C1=O	95605082	RKGMNASZVCOPTC-VRIGVRMUSA-N	501.004	3.220	0	3	KGAF	
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	20150740	OBCJDPSTAIYPLP-GOIZPCHYSA-N	524.570	3.027	0	1	KGAF	
O=C(N[C@H]1CCC[C@H]1OCc1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	26637964	OVJZHEDXGAPGDA-PGRDOPGGSA-N	507.495	3.306	0	1	KGAF	
OCCN(CCO)c1nc(NCc2ccc(C(F)(F)F)cc2)c2nc(N(CCO)CCO)nc(NCc3ccc(C(F)(F)F)cc3)c2n1	28369164	ANVGFNRRCNHLGU-UHFFFAOYSA-N	684.642	3.264	0	1	KGAF	
CC[C@@H](C)CNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C(=O)COc1ccccc1)[C@@H](O)C(=O)O)C(C)C	28764270	PSWWSKOMFPZUDY-SCLBOMKCSA-N	590.758	3.337	0	1	KGAF	
O=C(OC1([C@H]2COC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[C@H](O)C1	49679764	HASHEDJGKMALPU-ILWGZMRPSA-N	542.988	3.485	0	1	KGAF	
COc1cc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N[C@@H]2CCCC[C@H]2C)cc(OC)c1OC	82143408	SQRYYKFLZSWSOV-FUHIMQAGSA-N	511.623	3.180	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	82199668	VBDVIPDNZBHMHG-QKDODKLFSA-N	521.658	3.331	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95699172	IUQRRZZWUKHPPJ-DSNGTPCMSA-N	586.711	3.453	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccn2)O3)cc1	95712179	FSMSFAKZRWTXCQ-CUVVAGTFSA-N	518.614	3.073	0	1	KGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95733242	DLWWRBINVHEARI-XHNVNVPESA-N	504.587	3.145	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95819357	LRVFOUUFOYKUDK-ZYLNGJIFSA-N	531.698	3.340	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95837819	RORUMXQAKLPRFW-IOKPGSKQSA-N	635.736	3.176	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1	95846273	CPPFQQQOTXHNMM-LLJLJFOGSA-N	550.591	3.252	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@H](C)[C@](C)(C[C@@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12	95909391	UNNFPBMLPYVEEM-KKDMGYRRSA-N	592.682	3.456	0	1	KGAF	biogenic,in-vitro
C[C@H](c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1	116738643	HULWHZOGNQAZMZ-MRXNPFEDSA-N	501.530	3.170	0	1	KGAF	
N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)O	150614613	XKMQANYNBBCJRN-BVOIPNRWSA-N	882.500	3.116	0	1	KGAF	
CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	169302786	UTTLXGDLSXWDJI-WASKSYCHSA-N	729.949	3.282	0	1	KGAF	
COc1ccc(NC(=O)NS(=O)(=O)N2CCC(CCNC(=O)c3cc(Cl)ccc3OC)CC2)cc1	169330262	KTWWGWQAWBJCSZ-UHFFFAOYSA-N	525.027	3.256	0	1	KGAF	
O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H](CO)c3ccccc3)s2)s1)[C@H](CO)c1ccccc1	169697703	SCUVTVHPGZQTCC-WOJBJXKFSA-N	552.682	3.384	0	1	KGAF	
C/C=C1\NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)C[C@@H](C)CCC)[C@H](C)OC1=O	238758245	CUJBKWCXRLZJMY-FSERUGBNSA-N	699.890	3.004	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc3ccccc3)O2)c(=O)nc1O	299804717	VLLLITYCMXJBJW-VOEHJBSMSA-N	521.507	3.482	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	299876764	GFXHDTIZTWTOED-NNCVIYGQSA-N	570.683	3.444	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	299883044	QSJPVPPPZPYHBP-AMEOFWRWSA-N	701.887	3.165	0	1	KGAF	
O=C(O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1	586943323	RACIVOCGESNAJN-UHFFFAOYSA-N	503.172	3.307	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587202836	BQFNQOGUFHZART-RVLLUPRFSA-N	547.612	3.290	0	1	KGAF	
CS(=O)(=O)c1cc(C(F)(F)F)ccc1[C@@]1(c2cnoc2C2CC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288316	HBOLKPFFHSDKIU-YDPSFYFXSA-N	775.707	3.127	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(C(F)(F)F)cc(Cl)nc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289688	GLQYOHSDOJZFMQ-XQGHSSFWSA-N	660.381	3.358	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(OCc4ccc(F)cc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587294001	PWWZBIFXZZUXCW-ZRNVJYDMSA-N	646.620	3.355	0	1	KGAF	
C[C@H](c1nc2ccccc2s1)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587322685	WPNXRGVJOYQHJB-SHZDMRJKSA-N	621.664	3.068	0	1	KGAF	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1	587789789	AQBORSNFYYGAAG-OYHNWAKOSA-N	544.425	3.498	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1ccc(C(=O)OC(C)(C)C)cc1	961949217	IUKWYNICOXFHNA-HZFUHODCSA-N	557.647	3.423	0	1	KGAF	
Cc1ccccc1[C@@]1(c2cccc(CN3CCC4(CC3)OCCO4)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963223271	PUGCDESLBFIEAQ-DRVYDUGISA-N	567.690	3.107	0	1	KGAF	
COc1cc(CN(C)[C@@H](c2ccc(Cl)cc2)[C@@H](C)C(=O)O)ccc1OCCn1c(=O)ccn(C)c1=O	1772587385	NYDPODMAXLHQFA-MZNJEOGPSA-N	515.994	3.182	0	1	KGAF	
Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cn2)n1	1772601807	ZIWFXQFVSGOWAZ-UHFFFAOYSA-N	514.681	3.483	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)[C@H](O)C(=O)NCc1ccccc1	1857609734	VUTSLBAEQXZJQU-KCHLEUMXSA-N	547.652	3.438	0	1	KGAF	
COc1cc(C=C(C[C@@H]2c3cc(CCO)ccc3CC[C@@H]2CO)C(=O)O[C@@H]2[C@H](OC(=O)CC[C@@H]3C[C@H](C)CC[C@@H]3CCO)[C@H](O)[C@H]3O[C@@]2(O)C=C[C@@H]3NC[C@H](C)O)ccc1O	2356352595	XANMSKXEUCNDKW-LCTGUKFTSA-N	852.031	3.443	0	1	KGAF	
CC(C)=CCc1cc(C(=O)OC[C@@H]2CCN3CCC[C@H]23)cc(CC=C(C)C)c1O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	2356409260	DAFPNYIDCGNPKO-JMEFEHAWSA-N	529.674	3.163	0	1	KGAF	
CC(C)[C@@H]1Oc2ccc(cc2)C=CNC(=O)[C@H]([C@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@@H](Cc1ccccc1)N(C)C	2356535401	YCOHIMQJGPGODE-NBCLCUQJSA-N	584.717	3.067	0	1	KGAF	
COc1cc(CC2([C@H](C[C@H](OC(C)=O)[C@@H](CCCO)CC[C@@H](C)O)OC(C)=O)CCNCC2)ccc1O	2356770568	BPIUHOGDBPNQGP-NJWBEKTDSA-N	523.667	3.116	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C(C)(C)[C@@H]1O	2356819199	DZZXYSGIDZHYLM-SDYZMJROSA-N	573.639	3.115	0	1	KGAF	
Nc1ccc(CCOc2ccc(-c3cc(=O)c4c(O)c(O[C@]56CCC[C@@H]5CCCc5c(O)cccc56)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(C[C@@H]6CNCN6)[C@@H](O)[C@@H]5O)cc4o3)cc2)[nH]1	2356836020	KWGSSWXRGVWACT-CGVKIIBCSA-N	854.910	3.364	0	1	KGAF	
CCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H](C2=CCNC(N)=C2)[C@H](CO)Cc2ccc[nH]2)c1	2356862178	UXPQEBLKCOZFNV-DAYCUVESSA-N	597.753	3.004	0	1	KGAF	
CN1[C@H]2CCN(Cc3cccc(OC(F)(F)F)c3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCc2ccccc21	2356871219	XYVJSYSZXWJKMH-PBXXJUDPSA-N	516.564	3.328	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1ccc2ccccc2c1	61945854	PZGTZQIYRXDXGV-WZOHSFFVSA-N	509.607	3.087	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2	777814	UUWJEYODQUCUJT-LOSJGSFVSA-N	504.631	3.080	0	1	KGAF	
C[C@H](/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)OP(=O)(O)O	14494796	QKKCTDWZCAKFGT-VJEDGTANSA-N	502.545	3.499	0	1	KGAF	
CC(C)C(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1	29128855	DZIYVXYSAYCLRY-RXVVDRJESA-N	543.093	3.051	0	1	KGAF	
C[C@H](O)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)(O)[C@H](N)c1ccccc1)C(=O)O	29210448	YMIFJBDRVZYAMT-PVUOONDNSA-N	510.527	3.390	0	1	KGAF	
CCOC(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	36191203	WCLMPLYVIIQBDV-NAGJOQLLSA-N	629.799	3.026	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc(F)cc3)CC2)cc1	42964982	GSDDVDIPTGQKFL-WUFINQPMSA-N	511.663	3.202	0	1	KGAF	
CO[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4=CC[C@]5(C)[C@@H]([C@H](C)CC[C@H](O)C(C)C)C[C@@H](O)[C@H]5C4=CC[C@H]3[C@H]2O)OC[C@@H](O)[C@@H]1O	49841528	MPMALDGLKPONSN-HBYXXFHFSA-N	578.787	3.339	0	1	KGAF	
NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1	82191062	MDSRMCGQTFOTCY-QFIPXVFZSA-N	527.581	3.370	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN	82236185	NEHPFTPNQVFAAQ-SVBPBHIXSA-N	537.705	3.129	0	1	KGAF	
C/C=C(\CCO)C(=O)OC(C)(C)[C@]1(Cc2cc(N)ncc2CC(=O)N2CCC2)Cc2cc3ccc(=O)oc3cc2O1	85594658	BIUMQWRLLBPNQJ-XOOXLRITSA-N	561.635	3.112	0	1	KGAF	biogenic,in-vitro
CC[C@H](C)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N(C)[C@H](C(=O)N[C@@H](C(=O)N[C@H](CO)C(N)=O)[C@@H](C)CC)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	95548620	ZDMOHLXGGMSXRT-IOCGOUKUSA-N	861.135	3.492	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95709154	CFOMXGLRUGTVCI-CUVVAGTFSA-N	518.614	3.073	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC2CC2)O3)cc1	95821857	QXAOQHVOPCCVBV-IZVMNLJQSA-N	529.703	3.287	0	1	KGAF	
CCN(CC)C[C@H](O)CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1	144203443	URRNSMCWEGNLDO-QHCPKHFHSA-N	528.661	3.224	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC	150531485	JABBSAWTMYXDMV-ZIHOSXRASA-N	908.066	3.241	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150552005	JLEIRHCPAYNNLA-AGDVDKKISA-N	874.097	3.430	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCN(CCN)CCO)cs1	163588544	OOJRCOFOLADLSQ-MHZLTWQESA-N	660.797	3.337	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1	169319718	ASPCWFGSNWXDNM-YRONLUHRSA-N	804.039	3.429	0	1	KGAF	
c1ccc2nc(N3CC(c4cn5c(-c6ccc(N7CCNCC7)nc6)cnc(N6CCOCC6)c5n4)C3)ccc2c1	222023385	GLRPVQCAITYCAP-UHFFFAOYSA-N	547.667	3.190	0	1	KGAF	
CC[C@H]1COCCN1c1nc2c(c(-c3ccc(NC(=O)NC)c(F)c3)n1)C(=O)N(CC)CC(C)(C)O2	225312047	YWQZIJOIGAZQAG-INIZCTEOSA-N	500.575	3.282	0	1	KGAF	
O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(Oc3cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O)cc2)[C@H]1O	238757384	HMHPBXXAPKCAFP-KRCBVYEFSA-N	574.494	3.362	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	255245019	NHNCGDBQRLSXBG-DHHQLRKZSA-N	764.994	3.344	0	1	KGAF	
Cc1cn([C@H]2C[C@H](NC(=O)C(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](CO)O2)c(=O)nc1O	473134392	BVMOLWGHUPAYEJ-JIMJEQGWSA-N	511.578	3.057	0	1	KGAF	
Cn1cc([C@]2(C(=O)N3CCCc4ccccc43)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587300653	YRAZIVLDHBBWPL-WUPWQTKGSA-N	734.758	3.263	0	1	KGAF	
COC(=O)c1ccc(-c2cccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587307053	LOHQNHBSAXWMRB-YRQNYXDJSA-N	656.640	3.091	0	1	KGAF	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21CC(=O)c2cc(C)cc(N)c2O1)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1	587389248	JNPRLJGAGQVZRP-DCUACWKLSA-N	774.820	3.121	0	1	KGAF	
COc1cc([C@@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)ccc1OCC(=O)N[C@@H](C)c1ccco1	961947162	BYHZFZROKGKTPE-DNEVLUIMSA-N	654.720	3.325	0	1	KGAF	
COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N(C)C)n3)ccc2=O)cc1OC	1772612167	QLBBOUVBVCQRQY-UHFFFAOYSA-N	568.574	3.032	0	1	KGAF	
COc1cc(-c2nnnn2S(=O)(=O)c2ccc(Br)cc2)ccc1OC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	1857553835	WCFVNFNUSGXUAB-VWLOTQADSA-N	648.446	3.185	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(=O)O)Cc2cc3ccccc3cc2CN(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)cc1	1911585867	WFQASPAGWQYNDJ-UHFFFAOYSA-N	642.708	3.408	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@H]4CC=C4[C@@H]6C[C@](C)(C(=O)O)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]1O	2356332494	GIQGWHSRWQUCSD-AVFMMPFNSA-N	750.923	3.223	0	1	KGAF	
CC(C)=CC[C@H](O)C(C)=C[C@@H]1C(=O)[C@@H]2CCC[C@@H]2[C@H](C)[C@]1(O)CC=C(C)[C@H](CC=C(C)C)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	2356479102	COXASWQGDUJOQF-VHRFDNCOSA-N	750.967	3.390	0	1	KGAF	
CC(=O)C[C@@H]1[C@H]2[C@H](OC(C)=O)[C@@]3(OC2(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@H](OC(=O)c2cccnc2)[C@@]3(COC(=O)C(C)C)[C@@H]1OC(=O)c1ccoc1	2356630990	MMLRWEZYNXWLGH-OVSZKQMCSA-N	727.760	3.402	0	1	KGAF	
CC1=CC[C@H]2C[C@@H](C[C@]3(CC[C@H](C)[C@H]([C@H](C)CO)O3)O2)OC(=O)[C@@H]2C=C(C)[C@H](O)[C@@H]3OCC(=CC=C[C@H](C)[C@@H]1O)[C@@]32O	2356703119	MIEFYUZHUKVJBC-JXLXKUSZSA-N	588.738	3.114	0	1	KGAF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@@H](O)CNC=O)cc1Br)[C@H]2O	2356732303	ACLQABYEWNXQAA-AQKFKSFVSA-N	777.055	3.229	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C[C@@]2(C)[C@H](CC=C(C)[C@@H]2CCC(C)=CCO)C1(C)C	2356780861	GTJRXDLPZOLVKW-SDYAHYQOSA-N	536.706	3.426	0	1	KGAF	
CNC[C@@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3C=CN=C3[C@H]2c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356832673	JVZWSKISOYFZOQ-KQVGRBCWSA-N	753.761	3.281	0	1	KGAF	
CC1=C2[C@H]3OC(=O)[C@H]4CCC[C@@H]([C@H]5[C@H]6[C@H]7CCC[C@H]8C(=O)O[C@@H](C9=C(C)C(=O)O[C@@]96[C@]25OC1=O)[C@@]87C)[C@@]43C	2356876214	ZIHVZSAVPWZXPC-DYQYIRFOSA-N	520.578	3.180	0	1	KGAF	
Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O	8830536	AXWBBEXKWRKAJS-UHFFFAOYSA-N	520.545	3.432	0	3	KGAF	
CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]3C3CC3)N(Cc3ccc4c(c3)OCO4)C2=O)CC1	203459641	PZMPCXCFVSOOQM-DLLMDJDISA-N	625.719	3.331	0	3	KGAF	
CCOC(=O)N1CCN(C(=O)C[C@@H]2C(=O)N(Cc3ccc(OC)cc3)C3=CCN(C(=O)OC(C)(C)C)C[C@]32C(=O)OCC)CC1	203465062	BRLYGUFVVFGVHO-GPNASLBKSA-N	628.723	3.029	0	3	KGAF	
CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	777820	QDLIPCSXWAJIIK-CLJLJLNGSA-N	561.683	3.131	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(F)c2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2	14951398	JETOZULVKOQOTP-HFASVGIHSA-N	627.691	3.315	0	1	KGAF	
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)N3CCCCC3)C2)cc(OC)c1OC	26265471	LMTTXXOMMAPCJS-QFIPXVFZSA-N	615.680	3.328	0	1	KGAF	
Cc1cc(N)cc(C)c1S(=O)(=O)CC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12	27189248	YMSAOHMKFPUFAI-SPRQWYLLSA-N	665.809	3.237	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc(F)cc4F)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	27311042	AIPOIGFQBBZGDS-UHFFFAOYSA-N	593.635	3.214	0	1	KGAF	
CC(C)OC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1	27525855	QANKSDVNEIMBIU-AHWVRZQESA-N	550.681	3.204	0	1	KGAF	
COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12	27756196	UQUFRFSCUYVXBM-YPSSHVDOSA-N	655.796	3.263	0	1	KGAF	
COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)cc1	28092702	JRZLDRHTVHGOID-BVZFJXPGSA-N	509.553	3.065	0	1	KGAF	
CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)CSCCCc1ccccc1	29570538	YILOECGGEHYBNX-HQQGYVGFSA-N	583.751	3.159	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(O[C@@H](CC)C(=O)N(CC)CC)cc(-c3ccccc3)n2)CC1	42923881	UOFMHHLNQSQNBM-IGKIAQTJSA-N	625.723	3.038	0	1	KGAF	
CNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4CC[C@@H](C)O)cc2)cc1	72112940	NNJGFWAWUICHFT-OENWMMNHSA-N	606.764	3.212	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2SC)C1	82199516	JDZFHZDWAYDAMD-NLWGTHIKSA-N	506.669	3.329	0	1	KGAF	
COc1ccc(NC(=O)N2CCC(N3CCC[C@@H](C(=O)N4CCN(c5ccccn5)CC4)C3)CC2)c(C)c1	89454765	NIBSHMYNSJIXFE-HSZRJFAPSA-N	520.678	3.456	0	1	KGAF	
NCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2	95549049	MKIOVSFGHYIVDB-LJAQVGFWSA-N	782.839	3.261	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1	95774790	LHLWPEAHDOKXME-SITKICAQSA-N	643.800	3.313	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95857035	OVHINVBMPIPKPN-OHUGHZGNSA-N	510.635	3.138	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95859629	XCQWCPCQWMBPNF-GGJMMHKRSA-N	619.737	3.476	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccc(Br)cc4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105126846	UZIKMGREWXIIBK-QFIPXVFZSA-N	626.556	3.042	0	1	KGAF	
O=c1[nH]c2ccc(-n3cc(C[C@H](O)COCCOC[C@@H](O)Cc4ccc(-c5ccccc5)cc4)nn3)cc2s1	169308004	STLKMVMNWXRWJO-UIOOFZCWSA-N	546.649	3.378	0	1	KGAF	
COc1cc([C@@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@H]2CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1OC(C)=O	238758497	MFQUSXBHUGRXAB-BYCDNKHDSA-N	774.769	3.442	0	1	KGAF	
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cc(C(=O)OCCN3CCOCC3)ccc21	299854125	UQDOQVSWVLXWTK-JOCHJYFZSA-N	579.101	3.006	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O	299870529	WINHJGSRODWHJI-ISDDUXATSA-N	735.971	3.323	0	1	KGAF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C[C@H](C)O1	586969220	IJHDDPNPHZTRNY-PMACEKPBSA-N	561.712	3.162	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc4c(c2)OCCO4)(c2ccccc2Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283129	CCXTVPSLWJKCHC-SCZJZVEPSA-N	691.085	3.264	0	1	KGAF	
CN[C@@H](C)C(=O)Nc1cc(-c2nc(C)nc3c(C)nn(C)c23)cc(NC(=O)c2ncc(Cl)cc2F)n1	1772598040	NSFLHGPXAPXKSS-NSHDSACASA-N	511.949	3.028	0	1	KGAF	
Nc1ncc([C@H]2CCC(=O)NC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1	1772612513	LBDAKVXMQNFHJE-RNODOKPDSA-N	593.372	3.066	0	1	KGAF	
CO[C@H](CNS(=O)(=O)c1ccc2c(c1)OCCO2)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1OC	1772624421	HXKBAJWCYJDSBA-GCDSYTDFSA-N	580.703	3.429	0	1	KGAF	
COc1cccc(CN2C(=O)CN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C[C@@H]2Cc2ccccc2)c1	1857555083	SGWIKEMTTYIPHQ-DEOSSOPVSA-N	521.639	3.041	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCc1nc(-c3ccccc3)no1)[C@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356387701	DWIYWTFWWLMUGE-OSJNYJEDSA-N	564.646	3.380	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@H](C[C@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)C1	2356432995	RSWCRIZKTCXEMI-GYXZJJFPSA-N	662.784	3.445	0	1	KGAF	
CNC(=N)N[C@@H](CCCC(=O)[C@@H](CCO)C(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCn1ccnc1	2356568599	NDGHACOPZVWUHL-LADGPHEKSA-N	541.693	3.352	0	1	KGAF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]1[C@@]13[C@@H]4OC(=O)[C@@H](C)[C@H]4CC[C@]4(C)O[C@]1(C)C[C@H]2[C@@]43O	2356648106	ODXNUTRLTBMGBO-CYHRSDNCSA-N	512.643	3.158	0	1	KGAF	
CNCc1cc(OC)c(OC)c2c1[C@@H]1[C@H]3Cc4cccc(c4)Cc4ccc(O)cc4-c4cc5c(c(c4[C@@H]1O2)O3)N[C@@H]1C=C[C@@]2(C(=O)O)O[C@@]1(O5)[C@H](O)[C@@H](O)[C@H]2O	2356780510	XZIWQEPJAZISJK-LNCQBEHMSA-N	764.784	3.296	0	1	KGAF	
N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2cccc(Cl)c2)C(=O)c2nccs2)C1	26501124	VADHIQCYDRQPNN-RZDMPUFOSA-N	678.259	3.374	0	1	KGAF	
N=C(N)c1cccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1	26736816	GFNNYWHGGRIURL-AREMUKBSSA-N	553.644	3.491	0	1	KGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@@H](C(=O)O)c1ccccc1	28020037	QHBUUVXOSDZZGA-ASDGIDEWSA-N	672.726	3.401	0	1	KGAF	
C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(N3CCNCC3)cc2S(=O)(=O)c2ccccc2F)cc1	28898666	AQQTZODZRROJFT-KRWDZBQOSA-N	635.683	3.401	0	1	KGAF	
CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2c1C	29049139	LNFCZNULHJNFCG-UHFFFAOYSA-N	514.590	3.323	0	1	KGAF	
Cc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1	45369199	UOBMFSXQYMYHJB-ABJYOQOBSA-N	500.599	3.128	0	1	KGAF	
COc1cc(C[C@@H](OC(=O)/C=C/c2ccc(O)c3c2[C@H](C(=O)O)[C@@H](c2ccc(O)c(OC)c2)O3)C(=O)O)ccc1O	49775545	QQPFHBFQFCFWRM-ZBBBDWFHSA-N	566.515	3.375	0	1	KGAF	
COc1cc(OC)cc([C@H](CNc2nc(Nc3ccccc3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2)c1	49777619	BPNMKPHMQGZYIM-DWOFENDESA-N	598.660	3.443	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3(CCCC3)CN(Cc3ccc(F)cc3)C1=O)N2	53122831	LRVIMPIHNHMYML-UHFFFAOYSA-N	548.618	3.125	0	1	KGAF	
COC(=O)Cn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccccc3)(C(=O)OC)[C@@H]21	64622519	SQTQLYLREOGMAB-PICNGLBESA-N	569.658	3.464	0	1	KGAF	
COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(-c2ccc(-c3ccccc3)cc2)nn1	66156787	HESWEVGOYBKMGP-DEOSSOPVSA-N	557.632	3.463	0	1	KGAF	
COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	82119644	JBWKRNFZUWJQHU-UHFFFAOYSA-N	506.651	3.103	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	82199756	NDPSVMMUQMRRDH-RPBOFIJWSA-N	511.619	3.284	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C	82236819	NNHDCVWGZLWTKI-WTNAPCKOSA-N	525.115	3.108	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	95735618	HDWGWTYDTDHGLT-GOHWNWGWSA-N	546.686	3.016	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95847617	GUXLWMYCELUXAD-BCDQWZCSSA-N	635.736	3.176	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95849807	CNYPWWVGQUPDGP-KNOQFWTLSA-N	554.692	3.175	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95855650	KEJFTVNXBCIWBZ-TWOQFEAHSA-N	516.561	3.238	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cc(Br)ccc2F)CC1	104186654	SOHWIOARZRMTNG-JTHBVZDNSA-N	503.416	3.434	0	1	KGAF	
COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1	104284801	UNRXPCNHBYPVAY-ILBGXUMGSA-N	501.027	3.203	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21	104455076	WZYCRRAACPBPPX-LGPLSSKUSA-N	618.797	3.469	0	1	KGAF	
CCN1CCN(c2ccc3oc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)N(COC(=O)C(C)(C)C)C4=O)cc3n2)CC1	141884348	FARXFOQBDSKBCB-YTTGMZPUSA-N	636.681	3.067	0	1	KGAF	
COCCS(=O)(=O)[C@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccccc3)cc2s1	143945058	GLOBKXBIFSTRCR-HXUWFJFHSA-N	504.565	3.213	0	1	KGAF	
O=C(OC[C@H]1O[C@@H](N2CCCNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	169323066	CODWYBLUNLZJJA-VEYUFSJPSA-N	544.560	3.435	0	1	KGAF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]([C@@H](OC(C)=O)[C@H](O)[C@@]34C[C@@H](C[C@H](O)[C@@H]23)[C@@H](CC[C@@]2(O)C(=O)[C@]35C[C@H]2C[C@H](O)[C@H]3[C@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]2[C@@H](OC(C)=O)[C@@H]5O)C4=O)C1(C)C	169640076	RGTKMYVPOYFIJB-BHHRJHQYSA-N	887.073	3.387	0	1	KGAF	
CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(N)=O)C2)c1	201928360	DGMVMBUZPVRBPR-ZOTUOOSYSA-N	556.679	3.210	0	1	KGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NS(=O)(=O)CCN3CC[C@@H](O)C3)no2)cc1C#N	222926661	DVHKZMGUWBXEBD-HYBUGGRVSA-N	537.642	3.036	0	1	KGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@H]4C(C)=C[C@@](OC(C)=O)(C[C@H]4C)[C@@H]3C2=O)CC1	253666596	MGMRQABEGQLUFM-PXOAJTQLSA-N	509.647	3.116	0	1	KGAF	
CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCCCCc3ccccc3)O[C@@H](C(=O)O)[C@](O)(C(=O)O)[C@@]1(C(=O)O)O2	253690839	NQKZCOPOYQXZLY-FFDLKCDMSA-N	608.681	3.154	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@H](O)[C@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@]4(C)CC[C@]34C[C@@]43CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O	255227016	LMXZSKHOEAQAHJ-CRHDKKRXSA-N	636.867	3.288	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1	586933158	NECHWPBWVVSLFB-UHFFFAOYSA-N	503.540	3.192	0	1	KGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1	586940557	XONUJLRGBJLHDC-DEOSSOPVSA-N	504.616	3.345	0	1	KGAF	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	586958854	LZHSPZBNODPQNL-OAQYLSRUSA-N	506.993	3.486	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)c4ccc(F)cc4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587149471	GWFUDAKDSQSHNB-QFIPXVFZSA-N	524.553	3.488	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c[nH]nc2-c2ccc(C(F)(F)F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289975	RTWXXCZOCGMBID-PDOHALIKSA-N	656.566	3.046	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2F)(C2CCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293196	GGZLRVLDUDVLCX-ZUKCZQLWSA-N	608.615	3.121	0	1	KGAF	
CC(C)(C)C1CCC([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587311344	CNMHGKQNUPRGQN-YVVJFHAUSA-N	584.662	3.117	0	1	KGAF	
CCc1cc(-c2noc(-c3cc(C)nc(OC4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	653848270	AWSQXFXRSMMJTH-NRFANRHFSA-N	510.591	3.147	0	1	KGAF	
Cc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C(=O)N2CCC(F)(F)C2)C[C@@H]2CCNC2=O)C(C)C)no1	653907648	XBCBZIXQRKBKTO-MZVZJPIVSA-N	659.706	3.129	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12C(=O)c1cc(O)ccc1O[C@@H]2c1ccccc1O	961947181	FAWOYBDWCJDYBX-NQXVEWEZSA-N	621.646	3.001	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1c(F)ccc(C)c1F	961950872	NATSCKISTIGZAA-FXSPECFOSA-N	507.537	3.054	0	1	KGAF	
CCn1nc(C)c([C@]2(CC(=O)C(=O)OC)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1C	963173383	LJDUBSVNYWQWLP-HRAATJIYSA-N	501.889	3.167	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@](Cn2ccccc2=O)(c2ccc(Cl)cc2)N1	963687513	NTEJKIIRQVQJQJ-HEWUYBSCSA-N	558.034	3.478	0	1	KGAF	
CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(S(C)(=O)=O)c4)c(F)c3)c2)cn1	1772574263	XGMOZAFBWSMXKB-XMMPIXPASA-N	541.580	3.359	0	1	KGAF	
CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5Cc5cnc[nH]5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]21C	2356359348	JFFAXGHBBKDHRF-XFNGUPSUSA-N	842.084	3.335	0	1	KGAF	
COC(=O)C=C1C[C@H]2C=CC(C)(C)[C@@]3(O)CC4=CC(=O)O[C@@H]4[C@@H](C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@H]4C[C@@H](OC(=O)C(C)(C)C)C(C)(C)[C@@](O)(C[C@@H](C1)O2)O4)O3	2356480443	CYISYNAHSIYBII-WLIXPZRESA-N	792.916	3.234	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](C(=O)NCCCCN)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	2356492864	DLIXGMBBULNEEY-STNZUETGSA-N	914.291	3.228	0	1	KGAF	
Cc1cc(=O)c2c(o1)-c1c(c3c(c(O)c1C(=O)O)O[C@@]1(C)Cc4oc5cc(O)cc(C(=O)O)c5c(=O)c4[C@H]3O1)OC2	2356636491	KFOINXYCERMCMC-YWEHKCAJSA-N	562.439	3.192	0	1	KGAF	
CC(=O)OC[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O[C@@H]2CC[C@]34C[C@]35CC[C@@H]3[C@H]([C@H](C)CC[C@H](O)C(C)(C)O)CC[C@]3(C(=O)O)[C@@H]5CC[C@@H]4C2(C)C)[C@@H]1O	2356645803	FSQVIVFLDAHNHN-QFMDAYKXSA-N	694.903	3.039	0	1	KGAF	
CCCC[C@H](O)C[C@H](CCCCCCCCCCC(=O)c1c(O)cc(O)cc1O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356655322	AUIAPTZZCKLELT-JDIPTFSZSA-N	586.719	3.013	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3cn[nH]c3)c(=O)cc1[C@H](NC(C)=O)CC2	2356730075	DMFDCOPPTPDXGP-OAQYLSRUSA-N	535.601	3.417	0	1	KGAF	
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CC(C)c1nnnn1CC(I)=C(I)I	27638127	FLZDWRIALMWLQB-UHFFFAOYSA-N	529.889	3.271	0	1	KGAF	
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CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	82166478	GMDGFJQMXMJZPQ-LZYPDUGYSA-N	522.646	3.002	0	1	KGAF	
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H](C)C(=O)OC)S(=O)(=O)c1ccc(OC)cc1	83881741	CVWATNIEMLNMNA-KZHJIPFUSA-N	564.701	3.240	0	1	KGAF	in-vitro
CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@@]2(CCc3c(cc(OCCc4ccccc4)c(O)c3OC)C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O	85489575	GPSTWMJNPRMNDH-FYZQJULXSA-N	810.898	3.397	0	1	KGAF	biogenic,in-vitro
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)C(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	95550604	KNOHTDDBTZZQSM-YWPSTOSVSA-N	833.928	3.468	0	1	KGAF	
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)/C=C/c4cccs4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	95610396	HCOTUFPPAJHFKW-BSJIDOOZSA-N	823.958	3.299	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)CC1CC1	95838421	ZSESPCMPWYQNLJ-BSRJHKFKSA-N	521.705	3.040	0	1	KGAF	
CCCNC(=O)N1CC2(CCN(C(=O)Cc3cccnc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	95865664	WSTATOHYJLSPFS-QHCPKHFHSA-N	505.619	3.143	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21	95869037	FYLMQDQQQYNKRK-NOOIUNMQSA-N	520.630	3.340	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	100328759	DHJSQFVITGVFNQ-SEXOINJZSA-N	601.125	3.457	0	1	KGAF	
CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)c(CC)n2)o1	103266209	GMHZLTVEAIGJJD-KRWDZBQOSA-N	569.114	3.357	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](CCCCN)C(=O)N2	104338585	JUCJUMUZJMIKAN-RYCFQHDISA-N	643.785	3.245	0	1	KGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104351905	XGWBBLXVTHOLKB-VMPREFPWSA-N	558.679	3.414	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104619607	YHVJBCBBRIMJIM-KAYWLYCHSA-N	605.688	3.296	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4cc5cccc(OC)c5o4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	105127072	CPZVJWHJPMNETL-UHFFFAOYSA-N	631.734	3.378	0	1	KGAF	
C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]21CO1	136284041	YFBKCESBPAGZCB-OIZLZYFOSA-N	590.666	3.376	0	1	KGAF	
COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@H](NC(=O)[C@@H](N)[C@H](C)O)C2(CCOCC2)Oc2ccccc21	144247268	BVCJBHZLEXKSFD-ODKGLIOUSA-N	598.494	3.279	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O	150537274	ZMPYEWBSIIOTIB-QKLPRUSNSA-N	908.151	3.182	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21	165594907	MURLPJMZAHJJDV-DOEKTCAHSA-N	650.839	3.125	0	1	KGAF	
COC(=O)c1ccc([C@H]2SCC(=O)N2c2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cn2)c(OC)c1	169335153	NHWYFTNXNJGKEM-AREMUKBSSA-N	586.667	3.305	0	1	KGAF	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O	169632477	GPSKQWIOURHOEX-QGYNIMKYSA-N	648.727	3.137	0	1	KGAF	
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F	209627866	ZPUNZSJZZGWNSN-YFSNHYMXSA-N	614.543	3.224	0	1	KGAF	
CCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)CNC4CCOCC4)cc13)N(CC)S(=O)(=O)CC2	299854200	VXDWLOITVGHSCA-YTMVLYRLSA-N	582.767	3.234	0	1	KGAF	
COC(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@H]3O)[nH]c2n1	586913422	ZBPMSNBOXJYWOK-APINCYOTSA-N	595.693	3.142	0	1	KGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(C(=N)N)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587177102	PKBXRRGIZRGTTK-TXEJJXNPSA-N	506.561	3.211	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(C(=O)OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203288	DUVTWDWNVIVYDE-NGUAWCRTSA-N	589.649	3.371	0	1	KGAF	
C[C@@H]([C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)N(Cc1ccccc1)Cc1ccccc1	587296309	SEDAORIZZGBSMY-BHQRJSCVSA-N	669.727	3.355	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccc(O)cc4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318517	QOIDQVYLGVYYFR-FBNTWJQASA-N	620.632	3.071	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2nc(-c4ccc(Cl)cc4)cs2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318684	JKVWVKMAEOXZLW-MZDYBEBFSA-N	640.066	3.414	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)O2	587388284	ZORWAMXAGQCTKQ-POMLREGLSA-N	631.819	3.129	0	1	KGAF	
COc1cc2c3c(c1)O[C@@]1(c4cccc(OC)c4C(=O)c4c(O)c5c(c(O)c41)C[C@@](O)(C(=O)CO)C[C@@H]5O[C@H]1C[C@H](N)[C@H](O[C@H]4CCCCO4)[C@H](C)O1)[C@@H](C2)C3=O	587427487	DGZKKODDUXQFCK-MDNPOEGOSA-N	787.815	3.021	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2C12[C@H]1CCC[C@H]2CN(C(C)(C)C)C1	961949477	JTCJJKSWLURODQ-LSGCGUROSA-N	546.712	3.104	0	1	KGAF	
COC(=O)C[C@@H]1C(=O)N(Cc2ccc(OC)c(OC)c2)C=C[C@]12N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12	962978053	QQXOVPHGBHHYDT-NZNCXITGSA-N	550.942	3.165	0	1	KGAF	
Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23c2[nH]c4ccccc4c2C[C@@H]([C@@H](O)CC(=O)O)N3C(=O)OC(C)(C)C)no1	963077801	RTPBRKRWTYQXPN-SCQFWBIVSA-N	665.725	3.347	0	1	KGAF	
Cc1cnc(-c2ccc(N3CCN(S(=O)(=O)c4ccc(OC(C)C)cc4)CC3)cc2OCC(=O)O)o1	1772569855	NDORPLODVISQRV-UHFFFAOYSA-N	515.588	3.412	0	1	KGAF	
NS(=O)(=O)c1ccc(CCN2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1	1772608805	HJGDRSSZNLREKX-DJUAPZDMSA-N	553.078	3.323	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(=O)c3cccnc3)[C@@H](OC(C)=O)[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@@](C)(O)CC[C@H]2OC(=O)C=Cc1ccccc1	2356409377	HEBKEDIHKXTFHU-HOZSURFHSA-N	679.719	3.367	0	1	KGAF	
CNCC(=O)O[C@H](C1(Cc2ccc(O)c(OC)c2)CCNCC1)C1([C@H](CCC[C@@H](C)O)OC(C)=O)CCCC1	2356428890	BIMPVXRLDODWNH-UADAULAISA-N	548.721	3.488	0	1	KGAF	
CCCCC[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)[C@@H](C)C(C)C	2356457957	FKJLKGUXRIDXTL-BEEXSCEVSA-N	548.633	3.336	0	1	KGAF	
CC(C)[C@@H]1CCC2=C(C(=O)OC2)[C@@H]1C=C(CO)C(=O)OC[C@]1(O)CC[C@H](C(C)C)[C@H](C=C(CO)C(=O)OC[C@]2(O)CC[C@H](C(C)C)[C@@H]3C=C(C(=O)O)COC(=O)[C@@H]32)[C@@H]1C(=O)O	2356744089	BSUKTQJHXQIJRW-BJUNRXJMSA-N	858.975	3.157	0	1	KGAF	
CC(=O)O[C@H](C(=O)O)[C@H](OC(C)=O)C(=O)NC[C@@H]1C=C(C)[C@@H](Cc2nc3cc(Cl)cnc3[nH]2)C[C@H]1C(C)C	2356745364	UYEQTKAMZYDGOG-DWBOOPQNSA-N	549.024	3.073	0	1	KGAF	
CC(=O)O[C@@H]1CC([C@H](C)[C@H](O)[C@@H]2C[C@H](C)C(=O)O2)=C2CC[C@]3(O)C[C@]45OC(=O)C[C@@H]4OC(C)(C)[C@@H]5CC[C@@H]3[C@@]21C	2356779404	AFJWIMRRIPHKJI-WMTUGPRMSA-N	560.684	3.378	0	1	KGAF	
O=C(N[C@@H]1CCC[C@H]1COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	26146562	ZOGSVRRXRLSQNC-HNAYVOBHSA-N	535.505	3.194	0	1	KGAF	
COc1ccccc1OCCN1CCN(c2ccc(=O)n(CCCCCN3CCN(c4ccccc4OC)CC3)n2)CC1	26251352	HZFDSBWZDWPAOS-UHFFFAOYSA-N	590.769	3.454	0	1	KGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3C)SCC(=O)N5)C4)c2n1	28817495	KVNJKTBCPFDZGC-MRXNPFEDSA-N	500.584	3.464	0	1	KGAF	
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4C[C@H](C)N[C@H](C)C4)cc(=O)oc3c2C)OC1(C)C	29260202	UYRGVXHRKXFYHU-JNXMIIRLSA-N	569.655	3.040	0	1	KGAF	
CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC	36188305	GLVMEDLGIQJVEO-LDTQXXFPSA-N	547.737	3.462	0	1	KGAF	
Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(C(=O)N4CCOCC4)nc3)n2)cc1	40934500	PLZZBEPLVKUVRZ-UHFFFAOYSA-N	509.570	3.458	0	1	KGAF	
COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNS(C)(=O)=O)c2=O)cc1	49878700	JSOGDVANKKEGRE-UHFFFAOYSA-N	549.440	3.330	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C4=NS(=O)(=O)c5ccccc5N4c4ccccc4)CC3)c(F)c2)C(=O)O1	66123126	ZMMPNUVHDLDPMQ-QHCPKHFHSA-N	592.653	3.306	0	1	KGAF	
O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@]2(O)C1)C1CC1	71334653	WZHXATQSGOVFAG-YKAGIRRDSA-N	567.554	3.411	0	1	KGAF	
CN1C[C@@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccc(F)cc3)C(=O)C(=O)O)ccc21	73258966	RYCYVWBHORYZIQ-MHZLTWQESA-N	506.534	3.394	0	1	KGAF	
COc1cc2nc(N3CCC(CNC(=O)C(N)=O)CC3)nc(NCc3c(C)cccc3Cl)c2cc1OC	82119418	VQTAFFDWQPZDML-UHFFFAOYSA-N	527.025	3.039	0	1	KGAF	
N=C(N)NCCCCN(CC(N)=O)C(=O)C[C@H]1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCc1ccc(Cl)cc1Cl	82140687	PXPMBLKAKLPHDN-DEOSSOPVSA-N	687.456	3.092	0	1	KGAF	
COc1ccc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc1OC	82197314	LJWLJAYUYWTAOB-ZCYQVOJMSA-N	518.614	3.085	0	1	KGAF	
CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCOC(=O)CCC)[C@@H](O)[C@H]3O)c2n1	84669595	SPCRVGCOWUSZDZ-BHRIIFHJSA-N	592.669	3.365	0	1	KGAF	
CN1CCOc2cc(Br)c(Sc3nc4c(N)ncnc4n3CCC3CCN(C=O)CC3)cc21	95553073	FHBLQRDDWDVEMK-UHFFFAOYSA-N	532.468	3.409	0	1	KGAF	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)O[C@@H](C)c2ccccc2)N[C@@H](C)C(=O)O[C@@H](C)c2ccccc2)[C@@H](O)[C@@]1(C)O	95571847	JTRGDWLARPXJLK-GRRRDOGRSA-N	741.739	3.116	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O	95750522	LHLWPEAHDOKXME-LLTQPOKBSA-N	643.800	3.313	0	1	KGAF	
CCCOC(=O)[C@H](C)N[P@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1	102017808	ZGCFELGHHZHRIZ-OKNGGDCKSA-N	520.458	3.294	0	1	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@@H](Nc2ncnc3c2ncn3C)[C@@H](O)[C@@H]1O	195508115	BYVJEJAJTFHTPY-LFKMTNHXSA-N	589.782	3.180	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(cc2)/C=C\NC1=O	198886453	FVNFFLRFGDISJF-FYWGIHKYSA-N	557.695	3.321	0	1	KGAF	
Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)N4CCN(C(C)C)CC4)cn3)[C@H](C)C2)c1C	201150468	LIAFPWINRGOUFU-JOCHJYFZSA-N	528.705	3.356	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](C5=CC(=O)O[C@H]5O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C	238778582	AYQZTSSHVBADHQ-LUFAQNAYSA-N	584.662	3.365	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H]3C[C@@](O)([C@H](C)OC(=O)CCCC=CCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2	253687695	ALOWSUHQHSCKDF-DPEDTGSQSA-N	783.912	3.228	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)c1ccccc1	253700609	XGCDNGBJXXBQKT-HTTITBKASA-N	805.974	3.328	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O	299863296	KUTSDJSTTIEXKA-FRRQBWOTSA-N	840.120	3.469	0	1	KGAF	
CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](CCCCN)C(N)=O	299866103	VGAFJYDHFQEKRB-CNRPLSBTSA-N	693.840	3.257	0	1	KGAF	
CCCS(=O)(=O)N1CCC(c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)CC1	586954640	GOHIVGOHIVCPBB-UHFFFAOYSA-N	538.718	3.482	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587224780	NHLHJMDIVIJVMG-PEBVRCNWSA-N	580.530	3.094	0	1	KGAF	
C=Cn1c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc2c1CCN(Cc1ccccc1)C2	587297184	ADDHCEGYHMKDSY-VVUPHFFYSA-N	682.726	3.098	0	1	KGAF	
Nc1sc2c(c1[C@@]1(c3ccc4c(c3)OCO4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCCC2	587317372	BEBKLFXCKSGJII-JXTYPQKBSA-N	717.749	3.091	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC	587583435	WGLBNOBWWDTNFA-RBTNQOKQSA-N	545.504	3.123	0	1	KGAF	
CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1	1857616881	CZIDCIQDRCJIGE-QHCPKHFHSA-N	511.556	3.132	0	1	KGAF	
CCCC=Cc1ccc(CN2[C@@H](CC(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1	1857623003	MZHAFMWWJWOJLW-SANMLTNESA-N	559.733	3.443	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)=CC)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356333392	QVFHHHDKLVZEKJ-UBLUNQFJSA-N	963.168	3.468	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@@](C)(O)C[C@@H](OC(=O)c1ccccc1)[C@H]2OC(C)=O	2356479559	VLDOGFDAFSEYTM-HWWUITAYSA-N	710.729	3.114	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CCC(C)C)[C@H](O)[C@@H]3O)c2c(O)c1C(=O)CCc1ccccc1	2356488293	HTYRMFODMFPRPH-OIALVTKESA-N	582.646	3.353	0	1	KGAF	
COc1cc([C@@H]2OC[C@H]3[C@@H](c4ccc(O[C@H]5O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)c(OC)c4)OC[C@@H]32)ccc1OC(C)=O	2356626768	IVTDVPBEFUNMCO-MDQIYDRGSA-N	730.716	3.166	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COC[C@@H]7C[C@@]89CCC[C@@H]8NN[C@@]5(C9)[C@@H]76)CO4)[C@H](O)[C@@H]3O)c2c1O	2356774419	WYEUZQAIGPRALF-VYUYDIMRSA-N	802.918	3.189	0	1	KGAF	
CCC(=O)[C@]1(C)OC(=O)[C@@H]2[C@](C)(C(=O)C[C@@H]3[C@]4(C)CCC(=O)C(C)(C)[C@@H]4C[C@H](OC(C)=O)[C@@]23C)C1=O	2356782146	CXIBGLGUMUUSBO-AHWXYEPESA-N	502.604	3.415	0	1	KGAF	
COc1ccc(C=CC(=O)O[C@]23O[C@H]4C[C@@]25N(C)CC[C@]5(C[C@@H](OC)[C@H]3OC)c2c4ccc(OC)c2O)cc1O	2356815367	CQIVDNMSPRQYOK-CHMFTLIBSA-N	553.608	3.289	0	1	KGAF	
CN[C@H](CCO)[C@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](On2cc3cc[nH]c3c2-c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356837254	LINMZZPGGYNLSR-LRLDURNESA-N	797.814	3.270	0	1	KGAF	
CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccccc1	66165819	UPOAEFBANHBLSS-ZQPSKXNCSA-N	554.647	3.468	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2	756011	KHXMECYXKHUHOG-XNMGPUDCSA-N	520.674	3.172	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CCOCC2)cc1OC	4044938	IQWVZTNXDPBPGG-GGAORHGYSA-N	518.408	3.483	0	1	KGAF	
COc1ccc(NC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1	25973351	SIWJICQZURLMCZ-KMDXXIMOSA-N	558.701	3.281	0	1	KGAF	
COc1ccc(OC[C@@H](O)CN2CCN([C@@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)CC2)cc1	26161919	QSWVZGWTRXSHTG-LBNVMWSVSA-N	507.606	3.249	0	1	KGAF	
N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2CC2CCCCC2)C(=O)c2nccs2)C1	26503957	PHTPDNUYIUJPMG-KCHLEUMXSA-N	649.862	3.449	0	1	KGAF	
CC(=O)OC[C@@]1(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(-c4ccc[n+](C)c4)oc(=O)c3[C@H](O)[C@H]21	26580219	DMGHSMMQEUIYAK-AWYOSVRJSA-N	598.669	3.185	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)Cc1c[nH]cn1)C2	27320468	WSVMEWCUCBPFII-GOQOSDJISA-N	552.741	3.406	0	1	KGAF	
CC(C)CCNC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)(C)C	27419013	MEOZZXJKRIDSRG-YTCPBCGMSA-N	618.779	3.153	0	1	KGAF	
CO[C@]12CCCC[C@@]1(OC)O[C@H]1[C@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@H](OCc3ccccc3)[C@H]1O2	27637080	QEHUKKQTQIYBMJ-CMDQHZQESA-N	524.607	3.114	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCN(C)CC1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	28457391	UZFFOUXHLLIHAK-ASDIUBQGSA-N	555.808	3.286	0	1	KGAF	
Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)oc2cc3c(cc2c1=O)OCCO3	28524961	YQCFZTKJMRNCQL-QHCPKHFHSA-N	540.572	3.142	0	1	KGAF	
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCc4ccccc4F)cnc3OC(C)(C)[C@H]2O)cc1	29056467	PHGPODURNABSFP-PKTZIBPZSA-N	513.591	3.265	0	1	KGAF	
CC(C)C(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1	29128359	DZIYVXYSAYCLRY-GHTZIAJQSA-N	543.093	3.051	0	1	KGAF	
CC(C)C[C@H](C[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@H](O)N[C@@H](Cc1ccccc1)C(=O)O	40514761	YPGYLYVEQCBUTM-VJBWXMMDSA-N	506.536	3.407	0	1	KGAF	
O=C([C@H]1CCCN(Cc2ccc(CN3CCC[C@H](C(=O)N4CCSCC4)C3)cc2)C1)N1CCSCC1	40655807	JKOZFGUZSCZKAN-UIOOFZCWSA-N	530.804	3.261	0	1	KGAF	
C[C@H]1CN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(I)cc43)cc2)CCN1C	40918018	MPTJTMKHNHBQCF-GQFJFNLSSA-N	502.356	3.155	0	1	KGAF	
COc1ccc(Br)cc1S(=O)(=O)N1CCN(C(=O)Cn2c(=O)oc3ccc(Cl)cc32)[C@H](CN2CCCC2)C1	42892468	KUVFWLMOALDROB-LJQANCHMSA-N	627.945	3.017	0	1	KGAF	
COC(=O)[C@@H]1[C@H](OC=O)[C@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1	43024416	HMAGEEKSMOZIOP-HWLKXBTDSA-N	520.534	3.316	0	1	KGAF	biogenic
O=C(CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccccc1	49832537	ULRMZJZMFIFKKR-VMPREFPWSA-N	598.631	3.060	0	1	KGAF	
CC[C@H]1OC(=O)O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@]2(C)C[C@@H](C)[C@H](O2)[C@@H]1C	72131730	BOJFASVECSVSFI-VGYGQCEXSA-N	627.772	3.451	0	1	KGAF	
COC(=O)c1ccc(CNc2nc(NCCCN(C)C)nc(NCc3ccc(C(=O)OC)cc3)n2)cc1	73200088	ZBYDVNOZLVQBEI-UHFFFAOYSA-N	507.595	3.033	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	82199330	IJNCVEGCIKLSIG-DHIUTWEWSA-N	527.618	3.033	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)NC3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95846785	OEGNUPQTXRKXRQ-PWHSHALESA-N	517.671	3.411	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(C)(=O)=O	95847015	XSAPARVONWBHKR-FPZRTEDSSA-N	625.810	3.174	0	1	KGAF	
CC(=O)OC[C@@]12C[C@@H]3C(=O)C(C)(C)C[C@H]3[C@]1(C)[C@H](OC(C)=O)[C@]1(O)C[C@@](C)(OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@@H]1[C@H]2OC(C)=O	95914507	BIDYDXADHKPCAI-JNBDBVOCSA-N	656.725	3.353	0	1	KGAF	biogenic,in-vitro
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	100357250	YMGQSHGKXIETNW-KKQCDPINSA-N	625.810	3.174	0	1	KGAF	
C[C@H](NC(=O)C1=C[C@@H]2C=C(OP(=O)(O)O)C=C[C@@H]2N1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1	100837625	GXDKFUWJIIWNPR-PKWAYOAASA-N	513.274	3.179	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1	104344783	KCXVHTRNJXGBKZ-SXOMAYOGSA-N	550.700	3.494	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)N[C@H]2CCCCNC2=O)cs1	104940342	GSLOTYIRUHMMOZ-QUCCMNQESA-N	564.668	3.103	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169301035	GDWNAJGFHLZQOE-CNOMVCTESA-N	812.018	3.091	0	1	KGAF	
CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCNC(=O)C4)cc32)CC1	254093903	UJMIGAWOYMIDQE-AFARHQOCSA-N	534.636	3.615	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@H]5C[C@@H](C6=C[C@@H](O)OC6=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32	255210571	FVEVYGNIVRCALL-XWTSOXMTSA-N	628.715	3.332	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)[C@@H](C)c3ccc4cc(OC)ccc4c3)C2)c1	299885902	WGWXDGNJNGLVJI-PIVNMMCNSA-N	506.599	3.255	0	1	KGAF	
Cc1c(-c2ccncc2)[nH]c(Br)c1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285234	HNKVOHKIDUGHLA-MVYSYDHYSA-N	695.519	3.272	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccccc2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294277	MSDGSFYZMSODSG-AVZIZDPMSA-N	630.621	3.173	0	1	KGAF	
COc1ccc([C@]2([C@@H]3CCCN3C(=O)OC(C)(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587298779	CFIOZBUGVSGIHE-DLNQGSDMSA-N	721.756	3.200	0	1	KGAF	
C[C@@H]1CCCN(CCCOc2cccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)C1	587302114	TYSXVTZLKMDGQV-ZKMRJSFGSA-N	677.747	3.138	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@](CF)([C@H](CC(=O)OC)NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)CC2=O	587466222	MOMFZIDEJPKVIA-BPWOQMOTSA-N	872.941	3.283	0	1	KGAF	
O=C(NCCCn1ccnc1)c1cc([C@@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c[nH]1	962904495	VYKCGQDODAJHLV-LBNVMWSVSA-N	501.562	3.256	0	1	KGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@]1(C)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C	963071980	NCFBCEOIGXYKMW-RXYILKCJSA-N	574.700	3.287	0	1	KGAF	
CN1CC2(CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C2)C1	1772633567	AJFFGJYJSZEYFO-UHFFFAOYSA-N	570.988	3.264	0	1	KGAF	
O=C(O)CC1(CNCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CCCCC1	1857583369	DXGLMKMHANVPIY-UHFFFAOYSA-N	528.625	3.311	0	1	KGAF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C[C@@H](c2cc(=N)[nH]cc2CC(=O)N2CCC2)[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356292608	IAZGXGOASOYQLF-YMHHMKOLSA-N	585.657	3.423	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC2=CN(OC)[C@@H]3C=CC=C[C@@H]23)NC1=O	2356347884	QAVZJCMASVHPBU-SIFSOLQNSA-N	625.811	3.073	0	1	KGAF	
CC1(C)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@](C)(CO)CC[C@]5(CO)CC[C@]4(C(=O)O)[C@]3(C)CC[C@@H]12	2356393534	MMOWNTHMMVQHSI-AKXWKDHKSA-N	650.850	3.003	0	1	KGAF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]1[C@@]13[C@H]4OC(=O)[C@@H](C)[C@H]4CC[C@]4(C)O[C@]1(C)C[C@H]2[C@@]43O	2356648108	ODXNUTRLTBMGBO-UXPBUXJBSA-N	512.643	3.158	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@]56O)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1	2356738627	PLEIFDPJRQVQHU-BCWTWFPOSA-N	794.932	3.148	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@H](C)CC)[C@@H](C)CC)C(C)C	2356804779	ZKZOWKZRKLXMAA-WQTGZOFISA-N	895.241	3.285	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H](CCc1cc(OCCO)c(O)cc1C1=CCNC(N)=C1)OC(C)=O)[C@@H]1CCCCC[C@H](CO)C1	2356824643	GWUAZEQDBPVDFB-WTVVBQEXSA-N	574.715	3.315	0	1	KGAF	
Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H](COC(=O)[C@@H](O)C(=O)O)[C@H](O)[C@H]2O)c1	2356859980	UAFDQTVKZPXWIO-YQHWCRCNSA-N	726.691	3.044	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1	66138617	XVYOOKZSJKWNFH-DDFCPOBKSA-N	599.692	3.456	0	3	KGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCN1CCOCC1	4152022	ZCXYLPXOGXWGKA-NOZRDPDXSA-N	562.461	3.405	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	8035464	QWAXKHKRTORLEM-KUIYVKTLSA-N	670.855	3.092	0	1	KGAF	
CCOc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1	15942187	FKGSMIXRTIJXDT-UKGKTARGSA-N	530.625	3.219	0	1	KGAF	
CCOC(=O)c1ccc(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	27865739	HRKMZDYGQKUYOP-ABWIRELISA-N	688.733	3.485	0	1	KGAF	
O=C1NC(=O)[C@H](Cc2ccc(N3CCC(NC[C@H](O)c4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1	27871708	RZAFDJBHOKVKCS-SVBPBHIXSA-N	596.731	3.379	0	1	KGAF	
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1C(F)(F)F	28767753	JEFHLHQHMZSDRC-UHFFFAOYSA-N	517.842	3.069	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1	29129607	CLBLFWQOCBECKU-MYSYHGOYSA-N	695.927	3.326	0	1	KGAF	
CC(C)[C@H](NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C	29559199	ASBHKJRLCRGYTJ-JYWXWVNISA-N	563.683	3.162	0	1	KGAF	
COc1cc(N2CCN(C(=O)[C@H](C)O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	72177536	RYSJYSNSALLKRM-INIZCTEOSA-N	507.982	3.226	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95860246	KFKIQILHOYPHKH-ATLLOTDBSA-N	524.618	3.428	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccnc1)CC31CCN(C(=O)c2cccnc2)CC1	95868733	ZHHIWJMMVIIJEE-DEOSSOPVSA-N	511.582	3.330	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2	104338916	SMFOXUKSZHVVTM-IZZNHLLZSA-N	598.766	3.263	0	1	KGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	104470353	JFNVAGHTXMYWQH-AAOWKWAOSA-N	540.657	3.435	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626732	XZOBCHOGWIKYEZ-IZLXSDGUSA-N	589.689	3.330	0	1	KGAF	
CO[C@]1(CC[C@H](C)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	118936833	BDENGJXHUIIQRH-HQABVTKPSA-N	608.813	3.435	0	1	KGAF	endogenous,in-man
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNCCc1cnc[nH]1	139640231	QSCUCFQSMDQUAQ-SFTDATJTSA-N	558.687	3.206	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4cnc(N5CCOCC5)cn4)cc3)c2C1=O	142216693	QPKQJCUAGXJBDJ-FQEVSTJZSA-N	617.711	3.272	0	1	KGAF	
CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(-c4ccnc(O)c4)cc2)c(O)c13	147218930	WJRDBMPSRMAQBU-KVXGTOJUSA-N	527.621	3.114	0	1	KGAF	
CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1	148651039	RETOYYSEVCBIRN-KDYSTLNUSA-N	525.548	3.174	0	1	KGAF	
CON1O/C=C\C=C(N)\C=C\C[C@H]2CC(=O)O[C@H](C)/C=C/[C@@H](O)/C(C)=C\Cc3cccc(c3C(=O)O2)O1	154282939	BURBYQXPXNPFEE-VSBSDSOOSA-N	512.559	3.358	0	1	KGAF	
COc1cccc(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)c1	169345462	NGFBCBPGTFZFPQ-CEMBKFKISA-N	857.947	3.433	0	1	KGAF	
Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)c2)c2cncnc21	169707878	RQQRPKSXGZTIMS-UHFFFAOYSA-N	518.477	3.037	0	1	KGAF	
OC[C@H]1O[C@@H](n2cc(C(c3ccc(Br)cc3)c3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccc(Br)cc34)c3cc(Br)ccc32)[C@H](O)[C@@H](O)[C@@H]1O	299824502	BKCZSOINXZTKIO-YHSHYRDHSA-N	883.381	3.009	0	1	KGAF	
CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)c3cnccn3)C2)cc1	299885593	VRSLGPMRZXMJBA-DMTNHVFBSA-N	502.615	3.424	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C2)c1	299887794	ZLDKDGIVPOQEHN-XYPQWYOHSA-N	579.694	3.402	0	1	KGAF	
Cc1c(F)ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c12	587231879	WQZTUINTFLCDLZ-UHFFFAOYSA-N	645.766	3.210	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Br)ccc2OCc2ccccn2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587284445	YKIJNOURBWRABG-HJSWHDQHSA-N	708.514	3.374	0	1	KGAF	
C[C@@]1(c2cccc(-c3ccc(F)c(C(=O)O)c3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289926	HMBKWHZAORSZAA-JLJSDRHTSA-N	674.630	3.316	0	1	KGAF	
C[C@@]1(c2cnc(Nc3ccc(F)cc3)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294415	SOPTVGCJAKIDFV-OMXJXTEASA-N	652.653	3.151	0	1	KGAF	
CC(=O)Nc1ccc(Br)cc1[C@@]1(C)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961957121	ZNFFQMYBIRXFJV-FEVNIDIWSA-N	607.505	3.363	0	1	KGAF	
C=CC(=O)NCCNc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1	1772602996	JFAWOLSJDLWVSJ-UHFFFAOYSA-N	622.730	3.379	0	1	KGAF	
COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1c(O)c2c(c3c1O[C@@]1(C)OC[C@H](C)[C@H]1C3)O[C@@]1(C)OC[C@H](C)[C@H]1C2	1857632158	APKIWJZOICAWAS-ZCICHNGHSA-N	567.635	3.479	0	1	KGAF	
CC(C)(O)COc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1	1857759881	AUTGNDRENPBZKA-WOJBJXKFSA-N	528.499	3.394	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2[C@H]([C@@H]3[C@@]4(C)O[C@H](O)[C@]31[C@H](OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@H](C)C[C@]1(OC(=O)C(C)=CC)[C@H]4O)C2(C)C	2356626286	RCPSEGYLRQOTBU-ZUYALVFCSA-N	632.747	3.392	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2C4=CCNC(N)=C4[C@@H](CCc4ccc(O)cc4[C@@H]2CO)C[C@H](CC2=CN[C@@H](N)C=C2)[C@@]1(C)O3	2356864648	VXTAHXAOJBBSCF-XDEAFYQMSA-N	794.902	3.101	0	1	KGAF	
COc1ccc(CCN2[C](N)C(C(=O)NCCc3ccccc3)=Cc3c2nc2c(C)cccn2c3=O)cc1OC	2356870893	KDHGUXZFPLTZDU-UHFFFAOYSA-N	538.628	3.273	0	1	KGAF	
O=C(O)C[C@@H]1Nc2ccc(C(=O)NCc3nc4ccccc4[nH]3)cc2CN(CCc2ccc3c(c2)OCO3)C1=O	1485082	IHQOFYRMKAQGIT-QHCPKHFHSA-N	541.564	3.062	0	1	KGAF	
O=C(n1c(=O)n(-c2ccc(Cl)cc2)c(=O)n1C(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	1645253	BFMXGJBABMNUCT-UHFFFAOYSA-N	502.352	3.475	0	1	KGAF	
CN1CCN(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCc2ccccc2)CCS(=O)(=O)NOCc2ccccc2)CC1	14881215	PPIYQXGSPPWVLJ-FIRIVFDPSA-N	621.804	3.114	0	1	KGAF	in-vivo
CC(C)(C)OC(=O)N[C@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1	27992926	UHBKNSOVBQQMQP-SMIHKQSGSA-N	688.681	3.004	0	1	KGAF	
CN(Cc1ccc(-n2cnn(CC(=O)c3ccc(Cl)cc3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	28572558	CWAIAKLZQMCLOR-LJAQVGFWSA-N	594.022	3.460	0	1	KGAF	
COc1c(Br)cc2c(c1Br)CN(C(=O)[C@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2	29410506	VAQUOHIPGUNOLA-MSOLQXFVSA-N	556.251	3.451	0	1	KGAF	
NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)Oc2ccccc2)CC1	36285143	ZGYKINMMRXJZKY-RUZDIDTESA-N	599.519	3.402	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCc2ccccc2/C=C/CNC1=O	43543831	RUZCGDCNWPZDNR-VBMJSSIWSA-N	534.701	3.094	0	1	KGAF	
C[C@@H]1C[C@@]2(O[C@H]3C[C@@]4(C)[C@@H]5C[C@H](O)[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]31)O[C@H](O)[C@]1(C)C[C@H]21	49889169	SJWFVJQRLFKNKC-MFZFMSHOSA-N	632.835	3.327	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H](C)C(C)C)C(C)(C)C)c1ccccc1	49889422	JCZKMPMKIVSXIL-KNYTWBBASA-N	695.927	3.324	0	1	KGAF	
NCCCC[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2Cc1ccc(F)cc1)C(N)=O	82190946	UHBIZRWDFLFLNM-QFIPXVFZSA-N	516.577	3.189	0	1	KGAF	
COc1cccc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC	82197676	RVWCDGQPLKCWOW-UKILVPOCSA-N	518.614	3.085	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C	82236901	ZALRJGAFTYXTLG-PKTZIBPZSA-N	507.075	3.402	0	1	KGAF	
CO[C@H](C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1	95552674	CESJTIZZYAOPKQ-LJQANCHMSA-N	548.692	3.229	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)CC(C)C)c3ccccc3)C(C)=C1C2(C)C	95613439	GLNMJUMVLZLAFL-MHTGHITMSA-N	833.928	3.468	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO2	95680845	UZDQNKRSXLMWHY-QZTZHPFYSA-N	530.597	3.449	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)C3CC3)cc2CC1=O	95776260	YDROTQNFRPJPRD-ZENTWMBTSA-N	552.628	3.077	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)CO	100727794	WMAVLUSBTYUOER-PMWMKWCKSA-N	541.645	3.470	0	1	KGAF	
Oc1ccc([C@]23Oc4cc(O)cc(O)c4[C@@H](c4c(cc(O)c5c4O[C@H](c4cc(O)cc(O)c4)[C@@H](O)C5)O2)[C@@H]3O)cc1	100829256	FCJSPNBYCRWDHZ-FTCKXXNESA-N	560.511	3.088	0	1	KGAF	endogenous,in-man
CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1	101098139	UHPXZGGJCMUMGZ-SZPZYZBQSA-N	535.732	3.289	0	1	KGAF	
O[C@@](CN1CCN(CCCSc2nnc(-c3ccc(F)cc3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F	103237429	KTASEJRTBJZKPC-SANMLTNESA-N	559.618	3.433	0	1	KGAF	
CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@@](C)=O)cc4)COC[C@@H]3[C@@H]2c2ccc([S@@](C)=O)cc2)CC1	169306385	KNSWALGXILFJCS-LKUAVTRISA-N	554.782	3.242	0	1	KGAF	
COC(=O)[C@@H](C[C@](O)(C(=O)OC)[C@H]1Cc2c(oc3cc(C)cc(O)c3c2=O)S1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F	169347522	XCRAJLXVQINLIG-UYZPOPDZSA-N	640.585	3.307	0	1	KGAF	
N#Cc1cc(COc2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)ccc1F	205678614	ALPHCBAGUUJBBU-AMGIVPHBSA-N	565.646	3.322	0	1	KGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(N3CCC[C@H]3N3CCC[C@H]3OC(N)=O)cc1c2[Si](C)(C)C	253688167	CNJXYEMKAFQFEY-VHNUMCGNSA-N	617.779	3.068	0	1	KGAF	
C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C	255270223	TXTHDULUXAJMIG-KAEDGASRSA-N	508.740	3.247	0	1	KGAF	
O=C(N[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)c1ccc(O)cc1	299838707	QVOYKPGHRLCTID-NWSQWKLXSA-N	596.438	3.063	0	1	KGAF	
C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@H](O)c1ccccc1	299877026	GPUQMMIACRMZMK-IPRRSYPOSA-N	529.637	3.183	0	1	KGAF	
O=C(c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1	586962491	XGAYABRXUQBWAK-XZZVZQAVSA-N	537.686	3.008	0	1	KGAF	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)ccc2s1	587034426	UQTXORZGJHFMFI-UHFFFAOYSA-N	516.601	3.360	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587202835	BQFNQOGUFHZART-PXJNRBPISA-N	547.612	3.290	0	1	KGAF	
C[C@]1(Cc2ccc(Cl)c(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283888	FRCFPNCUVMAVGN-VYXARDAWSA-N	619.450	3.204	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cn1nc(C)c(Br)c1C	587284384	YBJZPPKRAXPCCQ-QBZAKTHRSA-N	739.572	3.270	0	1	KGAF	
CCOC(=O)[C@@H](CC)[C@@]1(c2cccc(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287814	ZKWHFUGQPMCJFS-DTWWDXEZSA-N	671.095	3.034	0	1	KGAF	
C[C@]1(c2ccccc2-c2cc(F)cc(C(=O)O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293878	KLLANEJTSILTOS-KQIFFABSSA-N	674.630	3.316	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CC[C@@H](c4ccccc4)c4ccc(O)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315273	LZSDNEFJWARKQC-RZYAFNLVSA-N	654.668	3.423	0	1	KGAF	
COc1cccc(-c2nc([C@@H]3N[C@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)Cc4ccccc43)co2)c1	963687045	NBDZSAVJTXAMBK-KYPHJKQUSA-N	513.550	3.472	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]1(CC(=O)C(F)(F)F)c1ccco1	963707514	ZKIDPATZVDKGSU-ZYLNGJIFSA-N	516.472	3.158	0	1	KGAF	
CC[C@@](C)(O)c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)N3CCN(C(C)=O)CC3)C2)cc1	1772636705	VRLOOORJGKTZDY-SXOMAYOGSA-N	531.650	3.102	0	1	KGAF	
O=C(c1ccc(-c2n[nH]c3c2CN(S(=O)(=O)c2c(Cl)cccc2Cl)CC3)cc1)N1CCNCC1	1857635404	MWSKSLDLIXOEKU-UHFFFAOYSA-N	520.442	3.176	0	1	KGAF	
CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)C=Cc1cn(C)cn1)C[C@@H]1C(C)=CC[C@H](C(C)C)[C@@H]1C=C2CO[C@@H]1OC[C@H](O)[C@H](OC(C)=O)[C@H]1O	2356482005	DWOIXRLFJBZDSB-WSBMTXPZSA-N	656.773	3.244	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4cccc(F)c4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3cccc(F)c34)C[C@H]12	2356645036	CLQNWGRXIVBQNQ-WDHOCXQMSA-N	700.746	3.328	0	1	KGAF	
CCCC(=O)O[C@]1(C)CC[C@H](OC(C)=O)[C@](C)(O)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)[C@H](O)C[C@@](C)(OC(C)=O)[C@H]21	2356651693	YCZBRNLJJMJIRM-IAAPVPGSSA-N	526.667	3.313	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2c(O)c1C(=O)CCc1ccccc1CCc1ccccc1	2356745066	ARFHEPSANFRZME-OBGBWZQPSA-N	616.663	3.331	0	1	KGAF	
CNC(=N)NC[C@@H]1C[C@H]2C[C@@H](C=C[C@]2(O)C[C@H](CCc2ccc(O)c(OC3CCNCC3)c2)OC(C)=O)[C@H]1C	2356775713	QAXDKIOQDDPTJC-IOEASDJMSA-N	542.721	3.101	0	1	KGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](OS(=O)(=O)O)C[C@@H]1C[C@H]3OS(=O)(=O)O	2356816196	CYUZUFOPGIQGBF-ORKBKLKHSA-N	659.842	3.052	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N1CCC[C@@H]1C(=O)O)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C	2356816289	CZTIPXPWSQRPSH-JCSAQSTISA-N	775.004	3.310	0	1	KGAF	
CC1=C[C@H](C(C)(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C)CC1	2356841052	NEGZFRNAAJQQEG-GMVROGFMSA-N	675.912	3.289	0	1	KGAF	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)cc1	38145178	MNFSSPFFWLCPPS-HXOBKFHXSA-N	532.626	3.297	0	3	KGAF	
CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	27091847	HMUGMCSGKHKDGY-QHCPKHFHSA-N	649.653	3.123	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1	27324266	QPBVMPSYTAHRNI-ZEQRLZLVSA-N	531.609	3.204	0	1	KGAF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCC(=O)NC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1	28528674	LTYQNCFIYUVLGL-UHFFFAOYSA-N	737.682	3.130	0	1	KGAF	
COc1cc(OC)c(OC)cc1/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c1cc(OC)c(OC)cc1OC	28642427	CSUDAIWDCCFUHQ-FIFLTTCUSA-N	528.601	3.167	0	1	KGAF	
CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1cc(F)cc(F)c1	28827261	WTGMBECCCVZYCQ-IFMALSPDSA-N	529.650	3.344	0	1	KGAF	
CCCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)CC1=O	29129942	NYPJXBOLQXWFKC-NAWJDLSISA-N	543.655	3.339	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O	29211612	MSVMHEJWZBLOTR-GAHBCJTISA-N	619.850	3.220	0	1	KGAF	
CC(C)C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)c2cccc3c(NCCN(C)C)ccc(c23)C1=O	44360227	FATKBUOIXZHJIB-DEOSSOPVSA-N	551.669	3.110	0	1	KGAF	
Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1	58534077	BDTUWFFDGNBVTD-HVCNVCAESA-N	611.692	3.225	0	1	KGAF	
O=C(O)CN1CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2cc(Br)ccc21	66258448	SXZFXOSPNFWXPG-UHFFFAOYSA-N	508.163	3.404	0	1	KGAF	
Cc1nc(C(=O)NC[C@@H](O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCCO2	72106487	BZMIPAGTGZJILI-HXUWFJFHSA-N	560.482	3.480	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)cc21	73138829	LZQBNLPENKHGSM-UHFFFAOYSA-N	501.580	3.295	0	1	KGAF	
COc1ccc(Oc2nc(NCCCN3CCCC3=O)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1	82066506	IJTLTBJVSGJFQX-UHFFFAOYSA-N	527.626	3.154	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	82236974	JYLNFTABVQAXLN-NGXZDTIWSA-N	527.065	3.209	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O	95781714	YFCVYZPKCSKPDI-GGJMMHKRSA-N	619.737	3.096	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95822259	IUARVXVZSOWMSN-CUMRGQLISA-N	629.736	3.414	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@H]1CN(C)S(C)(=O)=O	95837119	JCPCFJDTVBCPKG-PNCHPQGNSA-N	572.709	3.174	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2	104371138	HAUGPTWRYPYVMI-UIUQJESISA-N	563.743	3.206	0	1	KGAF	
O=C(O)C(=O)CC(=O)c1cccc(OCc2ccc(COc3cccc(C(=O)CC(=O)C(=O)O)c3)cc2)c1	136662167	DYARXPVQPTVEDK-UHFFFAOYSA-N	518.474	3.298	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1	162910567	JCMJRMZAYIDMMQ-VTMOIKTJSA-N	650.419	3.128	0	1	KGAF	
CO[C@@H]1/C=C(/C)C[C@@H](/C=C/C=C/Br)OC(=O)[C@@H](C)[C@]2(O)C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)[C@H](C)[C@@H](C1)O2	169289670	PEEGMFDJRIRCQO-DCXMDUKBSA-N	633.573	3.389	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccoc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169366701	WMVHMLVSAGPALS-MHHARFCSSA-N	843.879	3.329	0	1	KGAF	
OC[C@@H]1O[C@H](Oc2cc(O)cc([C@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@H]1O	257772034	ZJIBDVBTKQSZQZ-JAJLPHODSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)C[C@@H]2O[C@]34CC(=O)O[C@@H](c5ccoc5)[C@]3(C)[C@@H](O)[C@@H](C(=O)[C@@H]4C)[C@@]21C	473121217	GIFDVMDUUPUHDE-ZBHBTJMJSA-N	546.613	3.155	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(Cl)ncnc3[nH]2)NC(=O)OC(C)(C)C)cc1	586932753	RCCQCCUKDWSHAM-HNNXBMFYSA-N	551.073	3.034	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(I)cc4[nH]3)cccc12	586938246	VRMYBFASZQTWPS-SFHVURJKSA-N	563.421	3.282	0	1	KGAF	
COC(=O)c1cccc(-c2cc(O)ccc2Cl)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284227	GIVVGRJQYQGCNG-SSDPNMJTSA-N	707.084	3.450	0	1	KGAF	
Cc1ccc([C@]2(C3CCCC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587311260	QBZUYVOFCAOSRQ-WVTCYKEDSA-N	604.652	3.290	0	1	KGAF	
Cc1cc(-c2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)ccc1O	587323324	ZVUANLWCZLVLNO-NVGCTPTOSA-N	642.657	3.492	0	1	KGAF	
CCO/C(O)=C1\C(C)=NC(=S)N[C@@H]1c1cccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)c1	618009370	NYKYYJKNYKUCMQ-CJJGVWJISA-N	528.767	3.467	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(c1cccc(Cl)c1)c1cccnc1N	961779189	BFOQENDLCDLJIV-HPSLPFNASA-N	584.076	3.301	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(CSc1ncc(CO)n1C)c1ccc(Cl)cc1	961791358	WECVPZKFAWGCBH-DWDWHFOYSA-N	648.185	3.293	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)c1	1857773974	YMEJDHMQZBPDSJ-UHFFFAOYSA-N	554.655	3.452	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)C=CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]21	2356517554	NGPXLVQKRYROAU-IBPNNWFXSA-N	715.851	3.430	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@@]2(O)[C@]2(O)CC[C@@](O)([C@@H](C)OC(=O)c3ccccc3)[C@@]12C	2356533913	DHPOAXYZYAJYEU-HRQPOASVSA-N	530.658	3.138	0	1	KGAF	
CC[C@H](O)C=CC=CC(=O)O[C@@H]1C(=CC(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@@H](O)C[C@H]3C[C@@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4CC(=CC(=O)OC)C[C@@H](C=CC(C)(C)[C@@]1(O)O2)O4)O3	2356647207	FHGLMEYTRPWSLO-JUQFTRJMSA-N	921.043	3.251	0	1	KGAF	
C[C@@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356858591	TVPOLIFUNGGLJS-AQDLGMENSA-N	505.696	3.440	0	1	KGAF	
COc1cccc([C@H](c2nnnn2C2CCCC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC	72136206	MMJQEMKADIIIMB-XMMPIXPASA-N	517.634	3.323	0	3	KGAF	
CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2nc3ccccc3nc2C(=O)OCC)cc1)C(=O)OCC	5840730	GPMILDVFCMXSGX-QFIPXVFZSA-N	536.585	3.423	0	1	KGAF	
Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)N3CCN(C)CC3)C2=O)c1	13732678	NMUMPNJUIHBZLZ-MUUNZHRXSA-N	524.625	3.101	0	1	KGAF	
NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)Cc1ccc(CCCCn2ccnc2I)cc1)C(=O)NCCC1CCCCC1	26579035	IYJXFVDKAMAUQC-NSOVKSMOSA-N	708.686	3.231	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)[C@H](C)CC)C(C)C	27087216	YDVUFIDLGRBLSG-WVYKEMLSSA-N	634.762	3.116	0	1	KGAF	
O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCc2ccccn2)C1	29221592	PPIRLYLZDFHHFM-PCFFTZKOSA-N	549.631	3.294	0	1	KGAF	
O=C(CN1C(=O)[C@@H](CC(=O)Nc2nccs2)S[C@@H]1c1ccc(Cl)cc1Cl)NCCCN1CCOCC1	29396213	YIFBZJYHQCPWQQ-XMSQKQJNSA-N	572.540	3.260	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCC4)CC3)nc(-c3ccccc3)n2)CC1	49678466	QKISLPHRWUZKHU-MHZLTWQESA-N	677.803	3.027	0	1	KGAF	
C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2[C@H]3CC[C@@H]2COC3)n1	49781195	DOIHBCAHVZCZBV-OFEZKSIWSA-N	627.750	3.163	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1	71317384	CFRXEDVVVVCCFS-LXFBAYGMSA-N	555.653	3.049	0	1	KGAF	
CCOC(=O)CC[C@@H](NC(=O)c1ccc(CNc2nc3ccccc3nc2C(=O)OCC)cc1)C(=O)OCC	73312869	GPMILDVFCMXSGX-JOCHJYFZSA-N	536.585	3.423	0	1	KGAF	
Cc1nnc(C(=O)NC(C)(C)c2nc(NCc3ccc(F)cc3)c(O)c(C(=O)NCc3ccc(F)cc3)n2)o1	82150982	XDHGRFDQYJDVBJ-UHFFFAOYSA-N	537.527	3.359	0	1	KGAF	
COc1cc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc(OC)c1	82197684	MHJOACORXVKEFK-AHKZPQOWSA-N	518.614	3.085	0	1	KGAF	
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	85531576	APTNOIWSCDBIAS-ZDYZHAHESA-N	520.707	3.120	0	1	KGAF	biogenic,in-vitro
COc1cc(CC[C@H](O)CC(=O)[C@H](Cc2ccc(O)c(OCNC[C@H](C)O)c2)c2cccc(O)c2)ccc1O	85632439	MXHRCTNISPEWHM-PNTFMKQHSA-N	539.625	3.398	0	1	KGAF	biogenic,in-vitro
CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95820994	VCGJBQKPAYQRQW-IILZIBOQSA-N	636.816	3.066	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1	95824472	SNIGNKPVDZVDAT-ZTNZZFSWSA-N	645.800	3.274	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	95833900	ROXPMFGZZQEKHB-IXFSTUDKSA-N	567.108	3.411	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95834431	YDROTQNFRPJPRD-DFXHWTJYSA-N	552.628	3.077	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95852341	WXJCYEGRNWVSCE-DSNGTPCMSA-N	523.630	3.045	0	1	KGAF	
O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1	139841022	COFIKGMOVADSSV-FQTAANOTSA-N	516.945	3.393	0	1	KGAF	
COC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1	150536713	YJMMQRORYCUFDF-NUXXNWGHSA-N	870.961	3.039	0	1	KGAF	
O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccc(F)cc1	169331632	DQDVJHSKHITSCI-UHFFFAOYSA-N	551.546	3.420	0	1	KGAF	
CCC[C@H]1C[C@@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@@H](N[C@@H]3CCOC[C@@H]3OC)C[C@@H]2O1	169706014	AJCBTVQOEURVOB-VMSXRLLBSA-N	511.585	3.485	0	1	KGAF	
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O	299818479	XOPYFXBZMVTEJF-OPYHTNCDSA-N	656.773	3.244	0	1	KGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)C(C)C)cc1	586932160	BQHBAEPHFUHEGX-LJQANCHMSA-N	532.566	3.168	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)[C@@H](C)O)cc1	586937781	UDEXGDRZHJUMRC-PBBNMVCDSA-N	606.749	3.014	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(Br)ccnc4[nH]3)cccc12	586937831	URGUDOLSLBGRMM-QGZVFWFLSA-N	559.494	3.222	0	1	KGAF	
COC(=O)c1cc(Br)c2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1	586938281	WBDDABAPDMEZHP-GOSISDBHSA-N	574.457	3.226	0	1	KGAF	
O=S(=O)(Nc1ccccc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1cc(F)ccc1F	587141612	XBWPIMUGAMYQCP-UHFFFAOYSA-N	534.566	3.330	0	1	KGAF	
C[C@]1(c2cc3cccc(Br)c3o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286884	PUUBKWQLSZKGMT-GCRSVCOESA-N	655.450	3.320	0	1	KGAF	
CCC[C@@]1(C2CCCCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311825	WOYDLRFZIJVZQP-YQEJNGIQSA-N	570.635	3.015	0	1	KGAF	
C[C@]1(c2sc(-c3ccccc3)cc2N)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317694	LZKXUFKIEGDLGF-JHFVFCPNSA-N	633.675	3.122	0	1	KGAF	
COc1cc2c(cc1OC)[C@H](C1=COc3ccccc3[C@@]13Oc1cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O4)OCC2	587318012	YEIRWNJUINMPNY-AFLGFEANSA-N	754.741	3.399	0	1	KGAF	
CN(C)C[C@@H](O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1	1772578836	BNIFWZKGIUYSMM-CQSZACIVSA-N	505.913	3.022	0	1	KGAF	
COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cc2)cc1)C(C)C	1772642695	HQUHGUNEVVUWLQ-KRCBVYEFSA-N	756.879	3.140	0	1	KGAF	
CC[C@H](C)[C@H](N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)n[nH]1	1911577196	LBDHSBXKSHXYCP-YAKGPWONSA-N	769.885	3.323	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)C=Cc3ccccc3)CC[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](O)[C@@H]2OCc1ccccc1)[C@@H]3O	2356401311	ZGXXBIDDOHJYQI-PKHMCJFQSA-N	580.674	3.191	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2[C@H](OC(=O)c3cccnc3)[C@]3(OC2(C)C)[C@]1(C)[C@H](OC(=O)C=Cc1ccccc1)[C@@H](O)C[C@@]3(C)O	2356414926	VOPIONKNVUFWFB-IWHMXWCBSA-N	579.646	3.253	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	2356429892	KWDLKNNQGMAHJR-QSYHIEMFSA-N	916.086	3.016	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)C=CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]21	2356517553	NGPXLVQKRYROAU-BKNBBGMSSA-N	715.851	3.430	0	1	KGAF	
Cc1cc(C)cc(C2=C3N=CC=C3CN2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H](COC(=O)[C@H](C(=O)O)[C@H]3NCCC[C@H]3CO)[C@H](O)[C@H]2O)c1	2356815339	CQDAMASOMBAZBB-DHOADVRCSA-N	823.852	3.208	0	1	KGAF	
CNC[C@H](C(=O)O)C(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2CC3=CC=NC3=C2c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356853760	RIZFPMLUMUGCPK-NUTWSLQWSA-N	753.761	3.067	0	1	KGAF	
NC(=O)C1(N2CCCCC2)CCN(C(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)CC1	3010338	YGUHRDHKQAERCL-UHFFFAOYSA-N	511.692	3.198	0	1	KGAF	
CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)Cc2ccncc2)c1=O)C(=O)C(F)(F)F	26977218	ULZDXKJGJLTMDC-QFIPXVFZSA-N	550.559	3.124	0	1	KGAF	
COC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	27894484	WMUMHGFMEFVLLF-ICYKMPLBSA-N	605.732	3.414	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@@H](Cc3ccccc3)C(=O)OCCCCn3cc(F)c(=O)[nH]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	28381233	SKFVJKOVFBXBGS-ZRZSVVQOSA-N	731.730	3.328	0	1	KGAF	
NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)NCc2ccccc2F)CC1	36285065	GCMFPQXOGYRIAS-AREMUKBSSA-N	630.552	3.252	0	1	KGAF	
Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)OCc4cc(CCC(=O)N[C@@H](C)C(=O)OCc5ccccc5)ccc4O3)O2)c(=O)[nH]c1=O	42834278	SCDNINUACDFGKG-HCSHUIPNSA-N	625.571	3.213	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)c(F)c2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2	49942468	NMHTYOAWRSWRPT-HFASVGIHSA-N	645.681	3.454	0	1	KGAF	
CCCN[C@H]1COCCN1c1nc(Nc2nc(SC)cc(-c3ccc(OC)c(OC)c3)n2)nc(N2CCOC[C@@H]2NCCC)n1	64373341	SHUDAVMAAAQQNV-JWQCQUIFSA-N	640.815	3.136	0	1	KGAF	
COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H]4CCCN4)n3)cc2-n2cncn2)cc(OC)c1OC	64528102	LDIZHWCWJLVIEE-SFHVURJKSA-N	534.598	3.338	0	1	KGAF	
CCCc1nc(C(=O)NC[C@H](O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2	72104607	QWPZJSXLWOVSGQ-VWLOTQADSA-N	547.700	3.434	0	1	KGAF	
O=C(CNC(=O)Nc1ccccc1F)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1	82165154	BTRWFNYVSKFGDI-KYJUHHDHSA-N	715.758	3.468	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	82198487	RBTRKPYJGHXVCD-BJKOFHAPSA-N	511.619	3.414	0	1	KGAF	
CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(F)cc1F)CC3	82201332	JJUHAFMONYNPIZ-QGZVFWFLSA-N	527.572	3.010	0	1	KGAF	
CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(CC(=O)N(C)C)CC3)nc2C1=O	84633390	YUCRALCIVJRUKP-UHFFFAOYSA-N	527.673	3.253	0	1	KGAF	
COc1cc(C2(CO)CCCC2)c2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccccc3)OC[C@@H]21	85488577	IZQJINNLBRLCIJ-IIAMHUTHSA-N	650.677	3.056	0	1	KGAF	biogenic,in-vitro
CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95543795	KSMBSRZMXQIWHU-DVNMNVQRSA-N	835.060	3.340	0	1	KGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)O3)cc1	95702585	AYJZFOXVHHOHQX-UZINWLIJSA-N	502.615	3.373	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95807905	UNUBRXYGYPBDEV-TWVHRYOLSA-N	689.839	3.336	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95834038	FKANFRXLPYFSCC-PBDKAQRYSA-N	617.746	3.037	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1	96270846	OMLUYEROOPDNHV-JWQCQUIFSA-N	538.603	3.294	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCCCc1ccccc1	96901088	OIPRJSKBBXOUMD-SGOHYSMXSA-N	692.666	3.222	0	1	KGAF	
CCCC[C@H](NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1Cl)NC(=O)N1CCOCC1)C(=O)c1nc2ccccc2o1	100729621	CFXDDNQMWQHIAK-GOTSBHOMSA-N	605.113	3.364	0	1	KGAF	
CC[C@@H]1CCC[C@H](C2(CC(=O)N3C[C@@H]4CC[C@@H](C3)N4CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1	101155985	TUQYNUMCKKHFKS-HOUBMWHVSA-N	524.127	3.500	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2	104339047	NCGONILAFIGUQZ-BYXVTNLJSA-N	598.766	3.231	0	1	KGAF	
COc1ccc(OC)c(CC(=O)NCCCCNc2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)c1	105117442	HPHXKQNEQGORIF-QFIPXVFZSA-N	580.686	3.296	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cc2cc(O)ccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150534324	ACWHYMXOCYJYPG-IZVAWUQISA-N	852.946	3.048	0	1	KGAF	
COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cccc(NS(C)(=O)=O)c2F)n1	166538751	FCSQNBKYSFKSHZ-AWEZNQCLSA-N	505.576	3.255	0	1	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](C)O[C@@H](Nc2[nH]cnc3ncnc2-3)[C@@H](O)[C@@H]1O	169355504	VCEWFFSOGKSWLL-KXCUSHDFSA-N	575.755	3.121	0	1	KGAF	
CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@@H]2[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1	169368385	GMZGXCGNUUNWTG-ZIHJKCFCSA-N	715.837	3.150	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@](O)(Oc2cc(OC(C)=O)c3c(c2[C@@H]2C(=O)c4c(OC(C)=O)cc(OC(C)=O)cc4O[C@@H]2c2ccc(OC(C)=O)cc2)O[C@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O	195481266	KEOLTPMOTKTOSR-CSKICVPGSA-N	972.858	3.189	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2ccccn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(F)c2)cc1	206141596	JJQFJIAMVLGSKU-IOWSJCHKSA-N	597.691	3.463	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@@]2(C)[C@H]1OC(=O)c1ccccc1)[C@H]3OC(C)=O	238743236	VUXZIMAQBPJZQB-KIEIQIJGSA-N	610.656	3.000	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@@H](NC(=O)CCc3cccnc3)C(=O)O[C@@]21C	299820638	CSLROGXWDMUGKT-GOESAQLPSA-N	759.938	3.055	0	1	KGAF	
CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1	299871711	ZBBCHFMIHNDMPD-GMECBFDYSA-N	730.660	3.340	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	299883801	SAAUJEGEAKWPEZ-NIDLKEISSA-N	505.571	3.179	0	1	KGAF	
CCOC(=S)SCC1=C(C(=O)O)N2C(=O)[C@@H](N=c3ccn(Cc4ccccc4)cc3)[C@H]2SC1	377591694	GVVIIYCTCTZKSQ-WIYYLYMNSA-N	501.655	3.114	0	1	KGAF	
COC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2	473090898	QEXLBJRFQBGWAC-QMMMGPOBSA-N	534.230	3.175	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205279	OUZMUUZXYUWOMB-LESHARBVSA-N	550.591	3.119	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(F)cc(Cl)cc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290623	WMVBGDKNBRTEMA-KDWGYMCNSA-N	653.837	3.192	0	1	KGAF	
CCCCc1ccc(-n2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cn2)cc1	587298487	AZPZSUFIAAPTGT-ZRNVJYDMSA-N	644.677	3.166	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccccc2OCc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587308518	RUXHSAJIANKSOF-ZRNVJYDMSA-N	628.630	3.216	0	1	KGAF	
CCCCCOc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587308831	PQPPOYZZDWIUNA-HJSWHDQHSA-N	622.667	3.380	0	1	KGAF	
COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c3c(O)cc(O)cc3O2)cc1O	587355051	CFJPHSCUFTZRLC-PHXQCXDZSA-N	706.628	3.222	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)cc1	587944576	DTWAOIXMEFQBJR-HTUAXLSQSA-N	834.740	3.365	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1cc(F)cc(I)c1	961951916	PEAUYGMGFIOKMY-CCDWMCETSA-N	601.416	3.211	0	1	KGAF	
CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962660357	HDSJBEHMBUBQAE-URLMMPGGSA-N	551.665	3.315	0	1	KGAF	
CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@]12NC[C@@H]1CC(=O)N(C)c3cccc2c31	963035066	WGIFWGCRZDOBNT-RESSEFRUSA-N	540.620	3.302	0	1	KGAF	
CCOc1cc([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(Br)c1OCC(=O)Nc1ccccc1OC	963219867	URWSXWZTOWHQAY-ISJBWFOZSA-N	624.492	3.444	0	1	KGAF	
Cc1c(O)ccc2c1[C@@H](c1ccccc1OCCN1CCN(C(=O)OC(C)(C)C)CC1)N[C@H](C(=O)O)C2	963558036	ZLMHUQTVFXEEDH-SQJMNOBHSA-N	511.619	3.320	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1772622168	NTJPDCDVACGKEF-HJFOHLNVSA-N	546.712	3.369	0	1	KGAF	
Nc1ncc([C@H]2CC[C@@H](O)[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1	1772637871	KKDVTIQSRCNFLZ-TYVQGBEVSA-N	610.399	3.061	0	1	KGAF	
C[C@H](CCCNCCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356321911	DVMQBKMQYGNHGV-GEUDSKHKSA-N	515.757	3.232	0	1	KGAF	
COc1c2ccc3c1O[C@@H]1c4c(cc5c(c4-c4c[nH]c6ccccc46)CC[C@]4(O)[C@H](O5)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@H](O)[C@@H]4O)O[C@@H](Cc4ccc(cc4)CCO2)[C@H]31	2356350492	CYXNKTKYIHXEBF-NRKKAKQRSA-N	835.863	3.132	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O	2356498605	YTPWZBXRZAQHQB-MKRKWLPLSA-N	661.844	3.379	0	1	KGAF	
CN[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)C(C)C	2356662492	SBDJWBSJRCPRDV-UNFRKHOWSA-N	545.684	3.128	0	1	KGAF	
COC1=CC(=O)N(C(=O)C=C(C)C[C@H](C)CCCCCCC[C@H](C)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CNC=O)[C@H]1Cc1ccccc1	2356801342	RMXYUDQPEZXRNV-QJHDQLNWSA-N	893.169	3.341	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@@H](C2=C[C](N)NC=C2CC(=O)N2CC(CNC)C2)[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356812518	YVCWIKDHDWPYMV-ALZHEUPOSA-N	657.788	3.165	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	66136388	DCIKUPGCQMUSCO-HOOSLVGPSA-N	555.632	3.329	0	3	KGAF	
O=C1Nc2ccccc2C(=O)N([C@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccccc1	777413	BNOPMAMMKZBVJK-WDYNHAJCSA-N	540.664	3.142	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1	3925301	YUTZNAKQBPZDHU-APWZRJJASA-N	597.575	3.074	0	1	KGAF	
Cc1cccc(N2C(=O)c3ccc(C(=O)NC[C@@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)c1	26277751	LWTOWQIZIKMJKD-RUZDIDTESA-N	556.663	3.496	0	1	KGAF	
CC(C)C[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1	27408239	LKEAIRWHRIHIEF-AJQTZOPKSA-N	626.798	3.485	0	1	KGAF	
COc1ccc(C[C@H](NC(=O)C2CCN(C)CC2)C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1	27521602	UDNLZERMUNITOB-PJRHAEEISA-N	699.959	3.471	0	1	KGAF	
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3O)CC2)[C@@H]1c1ccc(F)c(F)c1	27526859	FDRLNNNWCSSRPY-XMMPIXPASA-N	543.571	3.106	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2nc(N(C)C)sc2c1	28521889	YHKDWSSIJPHEKZ-FKAUUQQGSA-N	632.805	3.469	0	1	KGAF	
COc1ccc(-n2nc(-n3cnnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1	28863541	HDWBKYNEUKAHLE-RUZDIDTESA-N	562.634	3.293	0	1	KGAF	
CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccc2[nH]ccc2c1	44404205	GXUFCPYTJFQMEF-XMMPIXPASA-N	532.498	3.260	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCN(Cc2ccccc2)C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1	66077050	XGRJRTOGBWFGNN-GHPJVDHGSA-N	555.723	3.093	0	1	KGAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1	72116695	IBMOCWXCDBCFQT-OCBJUFRSSA-N	606.727	3.017	0	1	KGAF	
O=C(Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1)C1CCCCC1	72175279	OIDLWNWRZDFELY-SANMLTNESA-N	523.544	3.011	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3nccc4ccccc34)nc(NC[C@@H](C)O)c2cc1OC	82118147	NKCKXHQVZVTQAF-QGZVFWFLSA-N	504.591	3.196	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)[C@H](C)c3ccc4cc(OC)ccc4c3)C2)c1	82214114	WGWXDGNJNGLVJI-PGMDNKBISA-N	506.599	3.255	0	1	KGAF	
COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1	95699681	UASLWQYOELVMOC-DYLHXGEVSA-N	564.726	3.352	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccccc1)[C@H](C)CN([C@@H](C)CO)C2=O	95847420	CPYXYTCZTVJBQA-HHJKRLRDSA-N	556.685	3.444	0	1	KGAF	
COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@@H]32)cc1	95887088	VCZWBEHYTKZVKP-DLQDVTGGSA-N	573.495	3.007	0	1	KGAF	
COc1ccc(-n2nnc(CC[C@H](O)CN3c4ccccc4[S@](=O)c4ccc(N5CCOCC5)cc43)n2)cc1	96922265	DRFSSGFHAHPDLK-OXYFNFBCSA-N	546.653	3.119	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(CC3CCCCC3)C1=O)N2	101995623	USFZOLURMHXLJU-LZWBKRQXSA-N	548.687	3.220	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	104378795	YXNKBTUFMLMMGD-FQLXRVMXSA-N	607.752	3.328	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	165665607	FJNMCCLYCQTFEL-PIZZNKLWSA-N	674.861	3.364	0	1	KGAF	
O=C(Nc1cccc(Cl)c1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@H]1C(=O)N(CCN1CCCCC1)[C@@H]3C(=O)NC1CCCCC1	169298726	HQJFJOMIRKJSCU-YYGRYSEYSA-N	541.092	3.364	0	1	KGAF	
Nc1nc(NCCNc2ncc(NC(=O)NCCN3CCOCC3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]	203041571	BBRGFXNJEYPBJR-UHFFFAOYSA-N	591.460	3.314	0	1	KGAF	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NC(=O)c4cccs4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1	206973057	BAKNNVBCFIJGLN-HWYOKYKHSA-N	531.030	3.329	0	1	KGAF	
CC[C@]12C[C@]34CC(C(=O)OC)=C5Nc6ccccc6[C@@]5(CCN3[C@H]1[C@@H]1C[C@]3([C@H](C)O)[C@@H]5O[C@@H]5CN5CC[C@@]6(c7ccccc7N[C@@]16O2)[C@@H]53)[C@@H]4O	255233387	MFNSWQSTEJBGSV-CVFJDLTPSA-N	678.830	3.240	0	1	KGAF	
C[C@H]1CCC([C@@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)=NC1	255269846	TVYPZWCCOPYBIW-BXWZCCPKSA-N	575.787	3.228	0	1	KGAF	
COC(=O)/C=C\[C@]12COC(C)(C)[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312	257405736	DJFLHRMMRIDIKR-VDPTYWDISA-N	586.634	3.455	0	1	KGAF	
CC(=O)Nc1ccn(Cc2cn(C[C@@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)c(=O)n1	299838162	LSJRDYHSICKYOS-ITHJLQSDSA-N	638.618	3.307	0	1	KGAF	
CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2CC2)cc(N2CCCCS2(=O)=O)c1	299866993	XEVXUTCWBYLMSV-VMPREFPWSA-N	584.783	3.333	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N2CCOCC2)c2c(C)cccc2C)cc1	299870668	WRBPXWSNRUYQKM-SZAHLOSFSA-N	694.895	3.413	0	1	KGAF	
Cc1nc2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2cc1Br	586934412	AWMFIPOBPJTAGR-AWEZNQCLSA-N	521.846	3.137	0	1	KGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(Br)nc3[nH]2)c1	586944771	ZHLZKPIYAVQKTF-UHFFFAOYSA-N	512.817	3.332	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc(C)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128695	QMZOAXYFGOKWAJ-KRCBVYEFSA-N	851.840	3.014	0	1	KGAF	
CC[C@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287719	ANIINSBDDDCSGP-VYXARDAWSA-N	618.557	3.220	0	1	KGAF	
O=C(O)[C@@H]1C[C@@]2(CCN1C(=O)OCC1c3ccccc3-c3ccccc31)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@@H]2[C@@H](c1ccc(O)cc1)O3	587303951	FUBMPBCXUSWART-UXFDPWDPSA-N	781.767	3.133	0	1	KGAF	
Cc1cccc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587310508	IOUCASQCMDSAJI-XJSBJYOESA-N	612.631	3.148	0	1	KGAF	
O=C(O)CC[C@@]1(c2cc(Cl)sc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317143	JCDAETPDKOEFKO-GFVQPUMBSA-N	669.488	3.025	0	1	KGAF	
COc1ccc([C@@H]2C(=O)Oc3cc(O)ccc3[C@@]23c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N3C(C)=O)cc1	961784585	OITFFPYRRBDHEF-CBOGTRIESA-N	635.673	3.039	0	1	KGAF	
C/C(=C/C=C\C=C\[C@H](C)C(=O)O)NC(=O)C[C@@H](O)/C(C)=C\C=C\C=C(C)\C=C\C=C/CCCNC(=O)[C@@H](CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857534835	BQBUUZRTJGMUFE-NRPGOFJVSA-N	744.923	3.279	0	1	KGAF	
C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)SC[C@@H]5Cc5ccccc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12	1857551882	RGDUNNQKSRAGLL-CBOLQGMNSA-N	579.610	3.142	0	1	KGAF	
C[C@@H](n1nnnc1CCN1CCN(c2c(Cl)cccc2Cl)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	1857584456	BLODBOFMXQNNOP-CRICUBBOSA-N	578.455	3.363	0	1	KGAF	
COc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3nc(-c4ccccc4)cs3)CC2)cc1OC	1857596432	CGSQOWQDKYHXKS-UHFFFAOYSA-N	516.645	3.162	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)NC1=O	2356504510	UVPLWQIDJSLMEL-HKXOQDAJSA-N	864.101	3.378	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(C(C)C)ccc(C)c2O)[C@H](OC(=O)C(C)=CC)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]1O	2356552429	QEVIDQMCJLGZGX-LJEHREGPSA-N	664.745	3.487	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@@]3(C(=O)O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(=CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	2356643675	AXUIMUKZDQBKRQ-MGCHOFSNSA-N	648.834	3.413	0	1	KGAF	
COCCCN(C(C)=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	2491749	WDJZXIAWIIQPDQ-SANMLTNESA-N	522.646	3.289	0	1	KGAF	
COc1cccc(CNC(=O)c2[nH]c3ccc(CCN4C(=O)NC(C)(C)C4=O)cc3c2CCN(C)C)c1	13557199	NQNTTYBZOAGTAD-UHFFFAOYSA-N	505.619	3.084	0	1	KGAF	
CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSCCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O	26180566	YTDCLZOYDJEJQM-DSSMMGBBSA-N	723.999	3.131	0	1	KGAF	
CC[C@@H](NC(=O)[C@H](NC)[C@@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	26651044	VOOWKQLTXMDXLZ-XIIJWGSISA-N	642.794	3.364	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O	28393726	IUIMYSRITOISQV-SIZHRBNOSA-N	660.681	3.460	0	1	KGAF	
NC(=O)CC[C@@H](NC(=O)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29564904	JRPZUJBBTQFMSA-IHLOFXLRSA-N	592.700	3.028	0	1	KGAF	
CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)NCCOC(=O)C[C@H](C(=O)O)S(=O)(=O)O	34743453	LXPYJMSGVMOMOS-LGQHIAMJSA-N	521.673	3.385	0	1	KGAF	
COc1ccc(CNC(=O)N[C@H]2CCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)cc1	45194028	NMGRMRHTYBCNKA-SFHVURJKSA-N	508.579	3.333	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O	49723146	YZINSACGDVCSGF-IIZANFQQSA-N	627.871	3.488	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](CO)C3)cc(-c3ccccc3)n2)CC1	49763066	GOYTYHASLSAVTG-JYFHCDHNSA-N	609.724	3.001	0	1	KGAF	
CCOc1ccc(C[C@H](N)C(=O)OC[C@H]2O[C@@H](n3c(Br)nc4cc(Cl)c(Cl)cc43)[C@H](O)[C@@H]2O)cc1	49771579	CYXXJQXENLWWMJ-FHKHNKIZSA-N	589.270	3.237	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1	72148912	AVKHJPHJNBOKNR-AFEGWXKPSA-N	708.864	3.493	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cccnc2Oc2ccccc2)C1	82193748	LKNORQBVYQYLSZ-NIYJGHKDSA-N	528.609	3.411	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1	95711395	PYTNMJPAALFGKU-IWPJKSOQSA-N	501.587	3.034	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCOCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1	95735473	HDWGWTYDTDHGLT-UNVFRBQDSA-N	546.686	3.016	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95810080	KXWRGXLXIQTPBT-QFWOEDSFSA-N	683.832	3.071	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)NC1CCCCC1)[C@@H](C)CN([C@H](C)CO)C2=O	95833720	MOXJBOSJTSRSCY-YYDVJCTNSA-N	517.671	3.411	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)C3CC3)cc2C1=O	95848877	ZRYCJVWXCNEQKV-YTZAWJCFSA-N	500.640	3.229	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95850453	CNYPWWVGQUPDGP-RQBNJVACSA-N	554.692	3.175	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccncc2)O3)cc1	95860531	VIFDCVGSJWJUQF-QFWOEDSFSA-N	566.724	3.472	0	1	KGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1	95886680	NECOSCBZKAAWKZ-IXGYBEARSA-N	550.677	3.358	0	1	KGAF	
O=C(N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1)C1(O)CCN(c2cc(C(F)(F)F)ccn2)CC1	101506784	GGMJCJBGFPYRGS-MOMDTQCHSA-N	611.669	3.305	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1	104351838	FRMIJUADHAQATH-VSGBNLITSA-N	544.652	3.168	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	104378791	YXNKBTUFMLMMGD-VMPREFPWSA-N	607.752	3.328	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)CCc3ccc(F)cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105122089	PVADORZQPJUEEY-OAQYLSRUSA-N	538.624	3.418	0	1	KGAF	
CCCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2c1CCN2	200861649	YTPJFWHOEXCSPL-UHFFFAOYSA-N	539.662	3.465	0	1	KGAF	
C[C@H](Cc1ccc2c(c1)OCO2)CN1C[C@@H]2CCCC[C@H]2[C@@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C1	253776834	BVQMTPGDMYCMMB-DSYNPFFXSA-N	534.701	3.380	0	1	KGAF	
COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c2ccccc12	254078500	QEFOUADVBQEZMG-DVGQJKSFSA-N	706.701	3.476	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312	255260376	QAJWYASXXLGROG-PZGYVHKOSA-N	640.778	3.422	0	1	KGAF	
CCn1cc(C(=O)NCCCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(=O)c2cc3c(cc21)OCO3	473131254	NHELESDTIRKQSP-UHFFFAOYSA-N	659.671	3.096	0	1	KGAF	
Cc1c(CC[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cccc1C(F)(F)F	587289218	DDYCBOJXFUGXJU-BTTXWZJWSA-N	632.584	3.225	0	1	KGAF	
C[C@H](Oc1cccc(C(F)(F)F)c1)[C@@]1(/C=C\N(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291305	YNHPUCKAUFGEIT-BXAFDOHGSA-N	703.663	3.196	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C	587725919	SVLSIBYDXJYEID-WXDXBZKLSA-N	633.465	3.027	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)cc1	587944578	DTWAOIXMEFQBJR-VQCRSQEJSA-N	834.740	3.365	0	1	KGAF	
CCOC(=O)C1=CN(C2CC2)c2nc(Cl)c(F)cc2[C@@]12c1ccccc1C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)N2C(C)=O	961784811	LSSIERXOIJPLSL-AIQWNVMPSA-N	662.118	3.239	0	1	KGAF	
CCOC(=O)C[C@@]1([C@H]2CCOC2)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962957088	STZGMSBINCUTRR-CAOMUHKVSA-N	572.010	3.484	0	1	KGAF	
COc1cc([C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc(I)c1OC(C)=O	963665729	IMYFVMSSKXDITH-LSQMVHIFSA-N	630.435	3.347	0	1	KGAF	
CCOC(=O)[C@@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(/C=C/C(=O)OC)c(O)nc2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(C)C	1772597207	UPTFBFOMBVSRJN-DMXUIVOISA-N	645.602	3.318	0	1	KGAF	
COC[C@H](NC(=O)C(F)(F)c1cccc(Cl)c1)C(=O)N1C[C@H](S(=O)(=O)Cc2ccc(OC)cc2)C[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	1857543766	XEYOXQDGJYVELR-ROHNOIKCSA-N	740.144	3.428	0	1	KGAF	
CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@H]2C(F)(F)F)C1=O	1857550595	IBPGRSASCGUKNK-NBGIEHNGSA-N	530.503	3.464	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc6ccccc6)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O	1857574375	VGCLUELZRRFKLJ-RXRXCYLJSA-N	950.159	3.081	0	1	KGAF	
CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)Cc4cnc[nH]4)cc32)CC1	1857586929	KQTBJTYHEFICTQ-UHFFFAOYSA-N	550.710	3.121	0	1	KGAF	
CC[C@H](C)[C@@H]1O[C@@]2(C[C@H](O)[C@H]1C)C[C@H]1C[C@@H](CC=C(C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@H](C(=O)O1)[C@]34O)O2	2356340128	HVWPKYNAMUFETG-UQJFHVTPSA-N	863.051	3.264	0	1	KGAF	
CC1(C)C[C@H]2C3=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@@]4(C)[C@@]3(C)CC[C@]2(C)[C@H](O)C1	2356465940	LZDLNKALIQKYDF-LMBPFJRHSA-N	636.867	3.255	0	1	KGAF	
CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=C[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C=C[C@@H]1C	2356521998	TWLSSYLEUORHPQ-HPQNZXFYSA-N	606.797	3.044	0	1	KGAF	
CO[C@@H]1[C@H](O[C@@H]2C[C@H]3CC(=O)[C@@]4(O)O[C@@H](C[C@@H]4C)C(C)(C)[C@H](C=CC=CC=CC(C)C)OC(=O)C[C@@H](O3)[C@@H]2C)OC[C@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC	2356605396	FLFDPQVUVKEGKK-XYJIQSRSSA-N	810.975	3.157	0	1	KGAF	
COc1cc(OC)c2c(c1)O[C@](C(=O)O)(c1ccc(O)cc1)[C@@H](c1ccccc1)[C@H](C(=O)NCCCCNC(=O)C(C)=CCO)C2=O	2356649556	PRGTYLFBJVWLAJ-FHFPRHJOSA-N	646.693	3.316	0	1	KGAF	
CCCC(=O)O[C@]1(C)CC[C@H](OC(C)=O)[C@](C)(O)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)[C@H](O)C[C@](C)(OC(C)=O)[C@H]21	2356651692	YCZBRNLJJMJIRM-FLKMERGOSA-N	526.667	3.313	0	1	KGAF	
CCOC(=O)C1=CC(=C2CCC(=O)[C@@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OCCCO)C[C@H](C(C)(C)O)O3)O1	2356830551	JJOYIWLCTJQVTD-YKGWIAGDSA-N	587.669	3.066	0	1	KGAF	
CN(C(=O)c1cccc(CN)c1)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O	3951194	DHZUTXNYEXPGFC-LBFZIJHGSA-N	650.824	3.151	0	1	KGAF	
COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4356587	KPPDCIAFJMRAHS-GDLZYMKVSA-N	593.721	3.480	0	1	KGAF	
Cc1cnoc1NS(=O)(=O)c1ccc(Nc2nnc(/C=C/c3c(O)ccc4ccccc34)c(=O)n2N)cc1	5579403	QMZUJLHVVSJAFD-VAWYXSNFSA-N	531.554	3.222	0	1	KGAF	
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1	27548143	DGEAUDLGOCKKKO-DEOSSOPVSA-N	629.722	3.367	0	1	KGAF	
COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C	27709264	TVAIDWHPRLYUKO-DFYYWFRZSA-N	534.610	3.237	0	1	KGAF	
COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1	28091113	YBOOJBVJJZRFEE-UUOWRZLLSA-N	509.553	3.065	0	1	KGAF	
O=C(CN1C(=O)[C@@H](COC(=O)Nc2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)O[C@H]1O	44032230	ZOMRMWPDDSFNMK-NSTRGFCRSA-N	592.608	3.391	0	1	KGAF	
O=c1[nH]c2ccc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6ccccc6)CC5)c4n3)cc2[nH]1	45302534	GJGVISSXPUVBFU-UHFFFAOYSA-N	510.602	3.337	0	1	KGAF	
NS(=O)(=O)c1ccc([C@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)N2CCCCCC2)cc1	58538147	PEEZAJHXDYUFAT-FQEVSTJZSA-N	505.584	3.248	0	1	KGAF	
CN(C)CCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21	58583965	APPCPYUGJBDNJO-UHFFFAOYSA-N	504.679	3.225	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(-c5ccc(OC)c(OC)c5)o4)CC3)cc21	72114669	XJZVPTZHFLUSAH-UHFFFAOYSA-N	523.521	3.253	0	1	KGAF	
NCCCC[C@H](NC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)(O)O2)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O	95582852	LLPMDGNWJCWKDH-SVBPBHIXSA-N	622.615	3.245	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccn3)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C	95679321	XWXUGROAOGEYKL-MPCDZSKCSA-N	508.619	3.467	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C	95692774	WKDBULKSLWTRKP-FYQCMVGJSA-N	524.662	3.453	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccc(C)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95835209	SMQGERICWVQOAC-TYPXCFOJSA-N	631.773	3.345	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1	95850657	SQFHAFIJNNOCTF-DFXHWTJYSA-N	615.709	3.485	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1	95885401	HVUATDLDOVDXQF-HOUBMWHVSA-N	518.010	3.196	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1	95893155	WOMWNJCZYVCUPK-NMVJMZGASA-N	509.603	3.377	0	1	KGAF	
CCOC(=O)[C@H]1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)C(=O)C1	103299908	FBSPBKVAYDDUBU-YOEHRIQHSA-N	505.980	3.463	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104335505	YDTHHPWJIQOAPQ-NSOVKSMOSA-N	593.725	3.163	0	1	KGAF	
Nc1ncc(-c2cnc3sc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)nn23)cc1C(F)(F)F	114041000	WTNIEFBGQTVEOI-UHFFFAOYSA-N	510.523	3.142	0	1	KGAF	
CCCC(=O)N(C)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149220119	INGTZRBKIRUTNF-KDURUIRLSA-N	506.573	3.431	0	1	KGAF	
CC(C)CN/C=C1/C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21	150538831	RCURNQPGPUZLCD-XUHCQQGNSA-N	670.829	3.332	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc(n2)[C@@H]2C[C@]3(OC)[C@@H](NC(=O)N3C)N2C(=O)c2csc1n2	163932458	ZMCZEOONQQHJQK-HURATCRKSA-N	628.737	3.129	0	1	KGAF	
O=C(O)CCn1cc(-c2cnc(NC(=O)[C@@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1	169326287	GPNNPPMAYKTUJO-FQEVSTJZSA-N	559.670	3.351	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	194896798	LBODADFUSMWQAZ-NDANQZBFSA-N	541.497	3.224	0	1	KGAF	
COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2cc(-c3cnn([C@H]4COC[C@H]4O)c3)ccc2cn1	224468364	BWOPVGWVVWRKBB-LOSJGSFVSA-N	515.570	3.254	0	1	KGAF	
CC[C@H](NC(=O)[C@H](N)[C@@H](OC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	253861063	ZAUCAQQIQLXSFM-PAHDPSBJSA-N	628.767	3.103	0	1	KGAF	
CC1(C)[C@@H](O)[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C(=O)O)CC[C@]21C	255206770	DMQKZIXCTUIZRB-KVUJULTRSA-N	650.850	3.001	0	1	KGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)c(O)c2[nH]1	586935274	HEHCAKXOLYHAMB-AWEZNQCLSA-N	522.830	3.139	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cnncc2[nH]1)OCc1ccccc1	587226738	XVJTWJZCINTYTO-FTJBHMTQSA-N	577.645	3.234	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccccc4F)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293234	GROBJAQLRODRRM-RHDLFITASA-N	606.555	3.036	0	1	KGAF	
COc1ccc(COc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587307644	OMUSBLVMFSXADM-BGQHGEOJSA-N	658.656	3.225	0	1	KGAF	
C/C=C\COc1ccc(CC[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309623	YTVCJMHTJYBNSH-AIZMIAAOSA-N	634.678	3.242	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C	962043353	JRPCMSHNHGZXJT-UOXDFWDESA-N	638.765	3.302	0	1	KGAF	
COCOc1cccc([C@@]2(c3ccncc3)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1	963666740	LDMQWHBCMDYQIS-OLWNVYNHSA-N	553.615	3.470	0	1	KGAF	
Nc1ncc(C(=O)N2CCC(CO)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1	1772647624	XOZTXJCTFYIKMN-JOCHJYFZSA-N	590.425	3.074	0	1	KGAF	
CCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OCC)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(OC)ccc2[nH]1)C(=O)OC	1857560462	QOKRGEHXMDIMMZ-QMOZSOIISA-N	702.761	3.110	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CO[C@@H]4O[C@H]2C[C@H]34)cc1	1857596162	NEABZPBSTVJYAP-HBDWHRTCSA-N	588.723	3.190	0	1	KGAF	
CC(C)Oc1nc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NS(C)(=O)=O)[nH]1	1857765413	KVYRKNCUQMZBGJ-UHFFFAOYSA-N	547.085	3.345	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](O)CC[C@@]2(C)OC)C1=CC(=O)OC1	1911579037	FOLAPXWSJRBONS-ARTXLGNPSA-N	564.672	3.441	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1CCC[C@H](C=CC=C[C@H](O)C[C@H](OP(=O)(O)O)[C@](O)(C=C[C@H]2OC(=O)C=C[C@@H]2C)CCN)C1	2356658592	XSMWXXNFIRCGST-WTKYYTPCSA-N	599.658	3.230	0	1	KGAF	
CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c3c(c1)[C@@H](OC(C)=O)[C@@H](C(C)(C)O)O3)CC2=O	2356726357	YMNXBGUKDYMAGY-BAURHKQJSA-N	556.520	3.305	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H](O)[C@@H]([C@@]4(C)CC[C@H](C(C)(C)O)O4)[C@@]3(C)CC[C@@]23C[C@@]32CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@H]12	2356811751	BGABBPGRYJSRGX-AMMCVLCNSA-N	664.877	3.471	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC	4075594	RMACZRJSFHDYIQ-CKUXNOBLSA-N	559.461	3.409	0	1	KGAF	
O=c1ccn([C@H]2O[C@@H](CO[C@@H]3CCCCO3)[C@@H](O[C@@H]3CCCCO3)[C@@H]2O[C@@H]2CCCCO2)c(=O)n1-c1ccccc1	5823202	YBQVRHHWTGXDDA-WYFXJQODSA-N	572.655	3.263	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1nc2ccccc2n1C(=O)O	27641203	DXOXCVOYUDIQCK-JYFHCDHNSA-N	541.608	3.025	0	1	KGAF	
CCC[C@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCO[C@@H]1O	36269579	AYSDUNWXRUGZRO-VSTIALENSA-N	570.712	3.313	0	1	KGAF	
CC(C)C[C@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1	40380099	SDIJSIKQAJHHJU-VWNXMTODSA-N	521.489	3.408	0	1	KGAF	
CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CCCC1	44352043	WOWDZBDFXRWMIV-AYQJTBPPSA-N	629.777	3.475	0	1	KGAF	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ccccc5)CC4)ccc3OCC)nc12	44406536	XDENNBZPJHPBJH-UHFFFAOYSA-N	536.658	3.186	0	1	KGAF	
C=COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CCCCCCCNC(=O)OCc1ccccc1)C(C)C	56834551	IEWSDAARTNMGPZ-NSVAZKTRSA-N	618.772	3.089	0	1	KGAF	
CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2	82182289	UZYVBHBZFZZARO-GGAORHGYSA-N	516.708	3.407	0	1	KGAF	
COc1cc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc(OC)c1	82197686	MHJOACORXVKEFK-XNMGPUDCSA-N	518.614	3.085	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CP(=O)(OCC)OCC)C1	82200139	QPFWPSXRXNXZDW-UFYCRDLUSA-N	533.603	3.164	0	1	KGAF	
COC1=C(CO)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]5N4[C@H]3C[C@H]3CCC4=CC[C@H](C)C[C@H]4[C@]53O)[C@H]2[C@@H]1CO	85532154	JJJFWBXEOCXJSH-UNKIFQLOSA-N	563.691	3.465	0	1	KGAF	biogenic,in-vitro
CCN[C@H](COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H]1[C@@H](C(=O)O)C=C[C@H]1c1ccnc(N)c1	85596561	JSLCSRSBHPTWFQ-GMVBVHGOSA-N	723.820	3.262	0	1	KGAF	biogenic,in-vitro
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(S(=O)(=O)c2ccccc2)C[C@H]1C	95680624	LNTHQHDRUSSAIK-LJKQEARRSA-N	570.668	3.430	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O	95856962	CMHMYLCTORARHT-ZMPRRUGASA-N	572.606	3.461	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NC4CCCCC4)O[C@H](CO)[C@@H]2O3)c1	95902135	MPXYHEQTTLDTMZ-MUUNGVPUSA-N	530.643	3.329	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	100829555	ZOUJKJNUAOXJGL-QOSAMGDWSA-N	650.850	3.001	0	1	KGAF	endogenous,in-man
CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104356647	KSHDLRXDAQYLNZ-GKVQRAMASA-N	575.131	3.010	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3SC)C2)c1	104609909	SOEXWJUFGNXUCA-GVUKDKGQSA-N	535.666	3.332	0	1	KGAF	
CCN(C)C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1	140895801	HDMVFWKJAOYFBD-UHFFFAOYSA-N	548.692	3.129	0	1	KGAF	
Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2c(N)nc(N3C[C@H]4C[C@@H]3CN4C)nc12	148038782	NBALHSCWNFGAQV-IAGOWNOFSA-N	527.637	3.220	0	1	KGAF	
COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(OC)c1	150534368	HXFGVEATFYUEFN-VOVAZOFMSA-N	884.000	3.278	0	1	KGAF	
Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1	150594224	OTNAAKQLTBFSDU-DEIHTGSNSA-N	632.681	3.082	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@H]4C(=O)O)cc2)c1OC(C)=O	150607680	VDRLAAGPEBQWFQ-VYBNVLPVSA-N	876.894	3.255	0	1	KGAF	
CO[C@H]1[C@@H]([C@H](CC(N)=O)N(C(=O)Nc2ccc(C)cc2)[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)O[C@@H]2OC(C)(C)O[C@H]12	150613906	BFCMWRQVIUKPDB-VCUNUJQBSA-N	641.718	3.384	0	1	KGAF	
CC(C)[C@H]1C(=O)N2CCC[C@]2(O)[C@@H]2O[C@@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@@H]4N(C)C3)(C(C)C)CN12	169370582	SXABZWSEWJTRJP-KOERSFMBSA-N	626.596	3.276	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1[C@@H](C)[C@@H](C)[C@@H](O)[C@@H]2[CH][C@@H]3OCO[C@@H]3[C@H](OC)[C@H]2[C@H]2[C@H]1[CH][C@H](OC)[C@@H](OC)[C@@H]2OC(=O)/C(C)=C\C	255201820	CDISHRNQPGNHGJ-NGJFQBNHSA-N	592.726	3.076	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O	255235054	MLLPVUCVZHUKDX-OQTXMYIFSA-N	764.950	3.400	0	1	KGAF	
CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12	256114855	RVSNXISMZROFAY-SYWJVFHESA-N	767.010	3.218	0	1	KGAF	endogenous,in-man
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](OC(=O)NCc3ccccc3)[C@@H]12)S(=O)(=O)c1ccc(N)cc1	299869897	VPFGUBJIQMPWOM-KLGVQLDVSA-N	696.823	3.280	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299874805	BYSPIZPPHRGDIW-TWJOJJKGSA-N	522.646	3.472	0	1	KGAF	
COc1cc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1C	586934438	BLXAIAVWCAMGLW-IBGZPJMESA-N	523.663	3.382	0	1	KGAF	
CC[C@]1(c2cc(Br)ccc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292346	XFCLIUJJUIWSBJ-VYXARDAWSA-N	647.446	3.103	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(I)=COc4ccc(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292756	BKZOBVONLYPSGO-YXJWJIDTSA-N	722.868	3.114	0	1	KGAF	
CCCCCN(C)c1ccc(F)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294345	NHJOYHMKHJOPKA-HJSWHDQHSA-N	639.673	3.403	0	1	KGAF	
C[C@]1(c2ccc(OCc3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308070	QDAGEHTXWFZUCW-NVGCTPTOSA-N	642.657	3.390	0	1	KGAF	
Cc1cccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)c1	587313105	BMJPTDJVLFXTED-NSBDNBHFSA-N	602.592	3.206	0	1	KGAF	
CC1=C(c2ccccc2)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(O)cc2O1	587318065	YTZBGSCDVIXNDW-QCHCXUROSA-N	668.651	3.321	0	1	KGAF	
CCN1C=C(C(=O)NCCC(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3	587769813	ORHOKFLSJQWPQC-CANCMXDXSA-N	546.393	3.409	0	1	KGAF	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1	587953887	VJYXTPXVVKFKDF-UIOOFZCWSA-N	607.641	3.409	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@@H](C)[C@@H]1O	618006475	XRWQBDJPMXRDOQ-SDQWEPJKSA-N	534.690	3.254	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]3OC(=O)[C@@](C)(O)CCc4ncccc4C(=O)OC[C@@]4(C)O[C@@]1([C@H]3C)[C@@H](OC(C)=O)[C@@H]4C(=O)[C@@H]2OC(C)=O	1772650587	UCOPHAQUYHWUPL-OHSUKEFXSA-N	885.872	3.088	0	1	KGAF	
CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N[C@H]12)C(C)C	1857613148	IMOPNDYCCIZBPJ-HEMWWPFCSA-N	530.581	3.095	0	1	KGAF	
CN=c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)nc[nH]1	1857621154	XJXPKTHMXWGQPH-UHFFFAOYSA-N	525.539	3.219	0	1	KGAF	
C[C@@H]1CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](C(=O)O)C=CC=CC=CC=CC=CC=CC(=O)OC1	2356672607	QVKYKUBVHVQMPF-PBYRCBEBSA-N	562.700	3.143	0	1	KGAF	
CC=CC=C[C@@H]1O[C@](O)([C@H](CO[C@@H]2C[C@H](OC)[C@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](C)O2)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)[C@H](O)[C@H](O)C1(C)C	2356698323	REFUJNWZICDHTR-JYUUWVEUSA-N	964.156	3.174	0	1	KGAF	
C[C@@H]1N[C@H]([C@@H]2CC[C@@H]3CCC4(CCCC4)CC[C@](O)(CC(=O)O)CN[C@]4(C)C[C@H](Cc5cccc(c5)C[C@@H]3[C@@H]2O)N[C@@H](N)C4)[C@H](N2CC=NC2)C[C@H]1O	2356842921	MZSKENZKJHNASE-QRIVCOGNSA-N	737.043	3.324	0	1	KGAF	
CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	66139599	ZZGLRZBDFRDDGL-ZEQRLZLVSA-N	577.682	3.063	0	3	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21	765537	ZZGJZSLAQNRMJH-QHCPKHFHSA-N	507.635	3.455	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cccc(C)c3NC(=O)[C@H]2CC(C)C)cc1	786663	NEWCSEFTEMMIMT-RSXGOPAZSA-N	522.646	3.002	0	1	KGAF	
CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	787337	REUGMHJIANJZKH-DQEYMECFSA-N	527.065	3.209	0	1	KGAF	
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1cccc2ccccc12)NS(C)(=O)=O	26015489	IMYRTZBIRLSPFG-RWSKJCERSA-N	679.861	3.391	0	1	KGAF	
Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)(C)C)C[C@]34C(=O)NC(=O)N=C4O)cc2)c2ccccc2n1	28892724	AJLMUTLJMXTHCS-HSZRJFAPSA-N	557.607	3.302	0	1	KGAF	
CCOC(=O)c1ccc(NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc(O)cc3)C2)cc1	42833825	XKCJLNBEKXPHNT-RPLLCQBOSA-N	546.624	3.398	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1)Oc1cccc(Br)c1	43815905	SYZGVFWEOUDKTI-QUDASBQSSA-N	555.326	3.203	0	1	KGAF	
C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc2)nc(C2CCOCC2)n1	49780290	DZZPVIOERIZDNA-OAQYLSRUSA-N	573.702	3.449	0	1	KGAF	
CON(C)C(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21	73139921	XEOJLCSVRLTGNZ-NGOKVRLYSA-N	544.574	3.067	0	1	KGAF	
C[C@H](O)CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)CC1	73156334	PUVCWOYYOGTJQF-FQEVSTJZSA-N	535.674	3.039	0	1	KGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)COc1ccccc1)CC3	82201424	INALOXJWZRTHFP-SFHVURJKSA-N	517.586	3.111	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C)OCC	82209513	NMTIXDSEHJLWER-BHDDXSALSA-N	504.605	3.342	0	1	KGAF	
C/C=C(\C)[C@H]1OC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C	95563439	JUJXAYASADIXIM-ONAMXZPISA-N	826.045	3.238	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95854853	CZAFVARVLMUHDY-SEXOINJZSA-N	605.710	3.167	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95860483	SZFXRUSIRBLMNX-OSWQYVSFSA-N	508.619	3.348	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]21	95868984	KUAQBUHJEIVZQC-JHMXWDHMSA-N	521.618	3.196	0	1	KGAF	
COc1ccc(Nc2ncc([C@@H](O)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3[nH]cnc23)cn1	113151951	HPUFFDHHEYDWAS-QHCPKHFHSA-N	517.571	3.356	0	1	KGAF	
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C	139948032	DYQPKOGFUIEBMS-QGZVFWFLSA-N	507.639	3.167	0	1	KGAF	
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@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169304460	JRXJHMSKXWRYCH-UNJRHLOJSA-N	849.883	3.413	0	1	KGAF	
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C\c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O	169357610	XOPYFXBZMVTEJF-PSVBKHGWSA-N	656.773	3.244	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)CNC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1	206334143	TZECEBPYZPAKRE-JHOUSYSJSA-N	635.765	3.045	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)C=C3C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@@H](O)[C@@H](c1ccccc1)N(C)C	253683315	BAMOWEPNOWRITR-ZDJRQYHBSA-N	683.795	3.390	0	1	KGAF	
CC(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C	255257465	OZHBHGCAZRASMM-KANDXDQOSA-N	530.658	3.138	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	299880297	MASQXLKRBFRSHY-PFBJBMPXSA-N	539.673	3.055	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	299881962	OYPOSKNVCSRIHL-GCFVYEKYSA-N	551.684	3.497	0	1	KGAF	
CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587140654	HRYQXEQWVUMYLF-NRFANRHFSA-N	545.058	3.442	0	1	KGAF	
Cc1cc(OCCC[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1Cl	587283254	CUCQBXVDQXVGST-NSBDNBHFSA-N	643.085	3.476	0	1	KGAF	
COCOc1cccc([C@@]2(c3cccc(Cl)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587285366	LJGFYNOWZOGQSW-NVGCTPTOSA-N	693.101	3.476	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc12	587300915	CPWBFEOVHJDTJI-UKVIEMAISA-N	717.768	3.464	0	1	KGAF	
Cc1cc2c(cc1C)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1C2=O	587311427	DDEKABSMEJJSPK-IOIOPVOKSA-N	652.652	3.001	0	1	KGAF	
C[C@@]1(c2cccc(-c3ccc(C(=O)O)cc3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320359	PYQMPGOFNFIZRX-JLJSDRHTSA-N	656.640	3.177	0	1	KGAF	
CS(=O)(=O)Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)c(F)c1	1772599212	JOJXRQCHVXAFFE-OHUMZHCVSA-N	560.991	3.362	0	1	KGAF	
CCN(CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC)C(C)C	1772612406	WKPAARGLUVBIGB-OKCLBPDBSA-N	809.062	3.396	0	1	KGAF	
CCCn1c(O)nc2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5F)CC4)cc3)[nH]c2c1=O	1857561506	BUXPVTIWTMAXGV-UHFFFAOYSA-N	547.012	3.206	0	1	KGAF	
CCS(=O)(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1	1857594142	VGCQYCZXGKZMSV-UHFFFAOYSA-N	536.098	3.466	0	1	KGAF	
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C	2356340051	GIQXKAXWRLHLDD-DKZARRRSSA-N	552.705	3.424	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@]1(O)[C@@H]1O[C@@]4(C(C)C)O[C@@]15C1=CC(=O)O[C@H](c6ccoc6)[C@]1(C)[C@H](OC(C)=O)C[C@]5(O4)[C@]3(C)[C@H]2CC(=O)OC	2356340322	MAALFCWFHOASHB-AHHYAOMTSA-N	726.772	3.342	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)[C@H](CCO)Oc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@@H](O)[C@H]2CCO)cc(OC)c1O	2356359826	TUJVLTMEQUFNKW-CQHSAVAJSA-N	669.816	3.486	0	1	KGAF	
CNCN[C@H](CCC(=O)N[C@H](CS[C@@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C(CCCO)[C@@H]1C(=O)OC2=C13)C(=O)N[C@H](O)C(=O)O)C(=O)O	2356620655	AODSGGOBPLEOCG-PAYMQVBNSA-N	824.010	3.081	0	1	KGAF	
COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C[C@]4(CN5c6c(OC)cccc6[C@]67CCN8CC[C@@H]9OC(=O)C[C@]9(C[C@](O)(C4)[C@H]56)[C@@H]87)[C@@H]4OCC[C@@]4(C1)[C@H]23	2356717565	UPBQNQKXSOAYQO-NMZZRGCISA-N	732.878	3.484	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)NC(=O)[C@H](CCc2ccccc2)N(C)C(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O	2356832193	HZXYJCCVMAKAEX-AJJMNGBQSA-N	852.112	3.410	0	1	KGAF	
COc1cccc(CCN2CC[C@H]3CN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC[C@@H]3CC2=O)c1OC	2356844544	NWIQFCSWVBZHCW-YADHBBJMSA-N	529.659	3.154	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](C)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O	786707	NKDSQKVRBMZJLE-MUAVYFROSA-N	540.664	3.427	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@@H]2CC(=O)N2CCN(c3ccncc3)CC2)cc1	26181150	PCQGTBCWZBDGQE-LJAQVGFWSA-N	689.242	3.163	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(CCOCc2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	27100450	RREBGKCKEYMFSB-HIJTXUEJSA-N	656.868	3.489	0	1	KGAF	
CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C	28007782	CTXABLDXCRFKKK-INADMSBESA-N	540.790	3.148	0	1	KGAF	
CCOC(=O)[C@](NC(=O)CC(C)C)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(F)(F)F	73390850	LUKRHXWOIHNNBT-OAQYLSRUSA-N	531.557	3.290	0	1	KGAF	
COc1cc2nc(NCC(C)(C)CNC(=O)c3ccoc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	82119456	DULHJGJUOAGSIW-GOSISDBHSA-N	510.595	3.189	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1	95609624	ULHWJFTZJZSPCG-OWIQAHIBSA-N	762.953	3.097	0	1	KGAF	
COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95731683	HYQDYNVKVXEYDN-MRUHUIDDSA-N	556.479	3.390	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@H]1CN(C)S(C)(=O)=O	95833517	ICZDQWJYFSSVKG-MRUHUIDDSA-N	572.606	3.461	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)O2	95857436	NWAFLBVTFDLZLX-WWMMDOJLSA-N	580.748	3.449	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C[C@@H]3OCCO[C@@H]3C2)Cc2ccccc2)cc1	96169927	ZVGSGAYMHAMFES-UEZAHFTQSA-N	575.724	3.441	0	1	KGAF	
CCNc1nc(N2CCN(CCNC(=O)CSC(=S)c3ccccc3)CC2)nc2cc(OC)c(OC)cc12	105126920	SBAUDEIIEAOZJD-UHFFFAOYSA-N	554.742	3.426	0	1	KGAF	
COCCS(=O)(=O)[C@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccc(C(=O)N4CCCC4)cc3)cc2s1	144280486	BGPIAIFBDLOQQB-XMMPIXPASA-N	601.682	3.449	0	1	KGAF	
CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C(=O)OC)C2)c(Cl)c1	169343907	ZVQHEZKGRFHDCT-JOCHJYFZSA-N	520.461	3.076	0	1	KGAF	
COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[nH]c2ccccc12	195517028	QEFOUADVBQEZMG-RURMMXICSA-N	706.701	3.476	0	1	KGAF	
C[C@@]1(Cc2ccc(P(=O)(O)O)cc2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)C=CC[C@@H](Cc2cccc3ccccc23)CNC(=O)[C@H](CC(N)=O)NC1=O	253637368	GPPWBJRNTGJGNA-JOLHLOFWSA-N	804.774	3.207	0	1	KGAF	
COc1cc2c(CNC3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)cc3c(c2cc1OC)C(=O)NC3=O	261152287	PETVODOYKXUEOC-UHFFFAOYSA-N	560.632	3.232	0	1	KGAF	
C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1	299844309	QMYRWKWZINECMT-XTTLWWQWSA-N	641.547	3.320	0	1	KGAF	
O=C1c2ccccc2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(Br)cc21	587281516	HLAKRZYXVXYPCS-BFIDWZSYSA-N	703.494	3.147	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC2(CCN(c4ncc(C(F)(F)F)cc4Cl)CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288286	GGLHAHCBRDGCOJ-HLQSCOFKSA-N	695.043	3.002	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@]2(C[C@H]1c1ccccc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587301873	RVBWSAQUGFNITM-PZRNNCGBSA-N	691.730	3.407	0	1	KGAF	
Cc1cccn2c(=O)c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(N3CCC(Cc4ccccc4)CC3)nc12	587305705	ZJNYCOADRKUTNG-DJXYJBNBSA-N	777.827	3.413	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Oc4ccccc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587306564	JSAAIEZSYAJTAU-CUOCVEGISA-N	614.603	3.430	0	1	KGAF	
COc1cccc2c1[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1	587388544	DSGKOFLLEJPNPO-BASVHVNLSA-N	774.820	3.121	0	1	KGAF	
CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587842220	SWBHPALPCGJZFL-UPCLLVRISA-N	555.466	3.340	0	1	KGAF	
CCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@@]12N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12	962766772	PBXPYTKYMUFUKE-IMSXRSKXSA-N	524.561	3.110	0	1	KGAF	
CC[C@H]1OC=C[C@]2(C1=O)c1ccccc1C[C@@H](C(=O)O)N2C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962968765	MMMSUXCZKLCISE-UPNIAERDSA-N	525.941	3.386	0	1	KGAF	
CC[C@H](C)C(=O)O[C@H]1C(=O)[C@@]23CO[C@@](C)([C@H](OC(C)=O)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)c5cccnc5)[C@@H]4[C@H]2OC(C)=O)[C@@H]3[C@@H]2[C@H]1C[C@]2(C)OC(C)=O	1772641464	IKSFPUKDOHSFJX-PFOGDNHHSA-N	755.814	3.332	0	1	KGAF	
NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1	1857552957	ZHWIKUYCPQHTGA-UHFFFAOYSA-N	538.548	3.085	0	1	KGAF	
CN1CCN(CCc2nnc(-c3cnc4ccc(-c5cncc(NS(=O)(=O)c6ccccc6)c5)cn34)o2)CC1	1857559958	QVEMUBUWFCVOJA-UHFFFAOYSA-N	544.641	3.037	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)C=C(C)C(C)C)[C@@]4(C)[C@@]5(O)CC[C@]4(O)C(C)=O)C3)O[C@@H]2C)O[C@H](C)[C@@H]1O	2356486294	MLLPVUCVZHUKDX-KSGIEDJLSA-N	764.950	3.400	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C	2356686154	UQJQTTWTWOTMGK-XMDKFQDMSA-N	511.615	3.402	0	1	KGAF	
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	2356729208	NDEVARCRJOYXJL-IFUGWHCZSA-N	640.594	3.213	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCOC	2356761727	XJNSFUVATOOXPC-KVFJWPORSA-N	555.672	3.452	0	1	KGAF	
COc1c(OCNCCC(C)C)ccc2c1O[C@@H]1c3c(cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3-c3ccccc3)OC[C@@H]21	2356773520	BGQMAPQPUKAUGC-VTLHSJFXSA-N	637.682	3.215	0	1	KGAF	
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]3OS(=O)(=O)O	2356816193	CYUZUFOPGIQGBF-AHCJJGBXSA-N	659.842	3.052	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]3(OC(=O)NCc3ccccc3F)C2)cc1	72129341	POVLDDOGIROERE-FQLXRVMXSA-N	636.699	3.157	0	3	KGAF	
CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1-c1ccccn1	13558431	ZSVIKHFEPQLYQS-UHFFFAOYSA-N	519.048	3.166	0	1	KGAF	
Cc1ccc(CCCN2CC(=O)N(CC(=O)N[C@@H](C[C@H]3CCCN(C(=N)N)C3)C(=O)c3nccs3)[C@H](Cc3ccccc3)C2=O)cc1	26501071	UKRYFUADBJXOAG-SSBOKUKZSA-N	657.841	3.029	0	1	KGAF	
COc1ccc(-c2cc(CN3CCN(c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)CC3)on2)cc1OC	26649927	NPPRRLASUASJMN-QFIPXVFZSA-N	553.591	3.281	0	1	KGAF	
COc1ccc(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)c(OC)c1	40380496	GUQWJWOVXNHAAT-DEOSSOPVSA-N	502.567	3.280	0	1	KGAF	
O=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1	45349935	DLMABLWFZVQZHN-JTHBVZDNSA-N	504.591	3.229	0	1	KGAF	
COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1	59504301	NBJXNCDEKOQBAB-OJOOUGLJSA-N	573.646	3.073	0	1	KGAF	
CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(S(=O)(=O)N(C)C)CC1	66097205	JEZKKPXWSVQUPH-NBGIEHNGSA-N	557.519	3.473	0	1	KGAF	in-vivo
COc1ccccc1COCCCOc1ncc(N2C(=O)CNC[C@@H]2C(=O)N(Cc2cc(CNC(C)=O)ccc2Cl)C2CC2)cn1	82152015	BYGFJNIKVJSNFE-GDLZYMKVSA-N	651.164	3.256	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4cccnc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	95543985	ZHVNQCZBAZDCQP-GJZHXCCNSA-N	777.013	3.065	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95833856	ZCWKABOOQHCRBT-IXFSTUDKSA-N	611.739	3.229	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)Cc1ccncc1	95845858	FNAAMGRZYPAMNF-KYTVRQNUSA-N	556.660	3.374	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95846583	DNKUYHDHYPGMDW-OSOCVKALSA-N	546.624	3.415	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95846955	KMQJXRRUTDDFJJ-SVMVAKDDSA-N	515.657	3.351	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95854286	KFKIQILHOYPHKH-GAKIBJFNSA-N	524.618	3.428	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95860689	NQBSYXGUJZNUSC-OSOCVKALSA-N	553.656	3.133	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccncc1	95886817	ZGNUIXNPODIABA-HXHBTQRASA-N	523.417	3.236	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21	95892723	KUAQBUHJEIVZQC-XRODADMRSA-N	521.618	3.196	0	1	KGAF	
COc1ccccc1NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1	96928573	FHKJMYCHKVBRQO-NYVOZVTQSA-N	565.696	3.142	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1	143550222	HXLQLJFWNKMGET-RVBRUHEGSA-N	608.784	3.402	0	1	KGAF	in-vitro
C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O	150520434	DNYCCIRBKFMQGV-FUANUBAPSA-N	892.026	3.107	0	1	KGAF	
CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(C(=O)Nc2ccccc2)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(C(=O)Nc2ccccc2)c1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C	150593733	JFTFDDIUKCOMFQ-OYEZVYLDSA-N	852.986	3.157	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3O)c3ccccc3)C(C)=C1C2(C)C	169307179	AOZFJWNNNKWOSD-YUKVPPSFSA-N	869.917	3.441	0	1	KGAF	
CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	169342372	UIMNSFHMDZUYPC-BLFCVCRWSA-N	573.532	3.329	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)cc2)CC1	205035168	QJOPXXWJXPZOEF-STZFKDTASA-N	559.631	3.285	0	1	KGAF	
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1	209033371	RZKXFORDDSFGFA-MZBJOSPHSA-N	626.632	3.352	0	1	KGAF	
COc1cc(-c2noc([C@@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)ccc1Br	221681159	UFWGCYQKPCABFB-JTNHKYCSSA-N	505.329	3.177	0	1	KGAF	
CC(C)(C)OC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl	224124575	DQMWVTQTMSPPBY-HKUYNNGSSA-N	537.013	3.408	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C)CC)Oc2ccc(cc2)/C=C\NC1=O	238747933	VNEXXKFUERBRNG-QXHBVCDESA-N	631.818	3.370	0	1	KGAF	
CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@]5(C)C[C@H](O)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@]5(C)CC[C@]43C)C2(C)C)[C@@H]1OC(C)=O	255264508	SHMNNDAZBCNJJK-BJGVSVJVSA-N	855.072	3.141	0	1	KGAF	
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(CO)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	255273379	VNYJXEZBENRFLV-FFIOOVQRSA-N	714.915	3.292	0	1	KGAF	
CCN(C)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(=O)COC)nc4C)cc3)C2)n1	261178322	VKQWSRXJTORGDG-LAUBAEHRSA-N	553.689	3.431	0	1	KGAF	
CC(=O)O[C@@H](CC1=CC(=O)OC1)[C@]1(C)[C@H]2CCC=C(C)[C@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@]1(C)O	473112625	CXZGGRDSOZLEIU-YVSUXUCMSA-N	520.619	3.424	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(C)c(C)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127818	GFMXPNOSXGYXQW-ORYMTKCHSA-N	865.867	3.322	0	1	KGAF	
N=c1[nH]c2nc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)nc-2c(Cl)[nH]1	587220837	GWGPEKYUUZONPX-ZEQRLZLVSA-N	627.105	3.252	0	1	KGAF	
Cc1ccccc1-c1nc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cs1	587319017	KIKUUAUZBJSSQB-LUPWXANFSA-N	619.648	3.069	0	1	KGAF	
COc1cccc(-c2nc3sccn3c2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587320107	DTQOKPDDCNLWKO-SGHWOQNYSA-N	674.684	3.022	0	1	KGAF	
CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)C2)c(C)n1	587870130	WWYJTXRBQFWEFT-MRXNPFEDSA-N	526.541	3.238	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)C[C@@H]1OC(=O)OC(C)(C)C)Oc1ccccc1	653739239	IHSCARUWXDIMKC-FUYSTECTSA-N	587.494	3.051	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOC[C@H]2CC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br	1772574032	XQWMHNVWNSLLBN-VLIAUNLRSA-N	567.437	3.129	0	1	KGAF	
CCCn1c(O)nc2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(Br)c5)CC4)cc3)[nH]c2c1=O	1857564049	PLUQLUVHIZUZDQ-UHFFFAOYSA-N	587.500	3.171	0	1	KGAF	
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]([C@H]6COC(=O)C6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O	1857621196	GTTNEECLSHQMOL-ZYSJCPQPSA-N	536.706	3.190	0	1	KGAF	
COc1ccc(Cn2cc(C(=O)N[C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@H]34)OCO5)nn2)cc1	1857652138	RMYJQQAXQXVPMI-SUAIOLNFSA-N	628.638	3.495	0	1	KGAF	
O=S(=O)(Nc1ccc([C@]2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccccc1N1CCOCC1	1857744486	RDMAKZDUNYCYBT-RUZDIDTESA-N	542.708	3.398	0	1	KGAF	
CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4sccc4C)c3)cc2c1=O	1911573035	OZDHTNMRYKMTFY-OAHLLOKOSA-N	527.628	3.020	0	1	KGAF	
CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)c3ccccc3)[C@@]3(OC2(C)C)[C@@](C)(O)C[C@@H](OC(C)=O)[C@@H](O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1	2356337028	QJYGVFKXJUMXAN-KFVIROJISA-N	610.656	3.000	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2[C@H](OC(=O)c3cccnc3)[C@@]3(OC2(C)C)[C@](C)(O)C[C@H](O)[C@H](OC(=O)C=Cc2ccccc2)[C@@]13C	2356414927	VOPIONKNVUFWFB-KGSNSRDPSA-N	579.646	3.253	0	1	KGAF	
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	2356448122	PWDIAPLOLMCRTB-HYHFPRINSA-N	534.572	3.415	0	1	KGAF	
CNCN[C@H](CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](CC(Cc4ccncc4)=C(CCCO)[C@H]3C(=O)O2)CC2CCC(CC2)C12CCCC2)C(=O)N[C@H](O)C(=O)O)C(=O)O	2356531756	LOIBHCMVSZSFLB-HTPBQUHPSA-N	826.026	3.016	0	1	KGAF	
CC(C)[C@@H](C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)COS(=O)(=O)O	2356532149	HEDBGULTWDCYDV-GXEUXHBISA-N	544.751	3.347	0	1	KGAF	
CC(=O)O[C@@H]1C=C2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)c1ccccc1O	2356603653	IUCHWPNAQOIPNG-XRMDXACKSA-N	560.596	3.187	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(C(C)C)ccc(C)c2O)[C@H](OC(=O)C(C)=CC)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]1O	2356706234	YOJHCAJJTKUCCG-PNPPZFJBSA-N	664.745	3.487	0	1	KGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)C=C3C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356829762	JBSAJUKEYAEBHR-QPJMDFGTSA-N	570.635	3.224	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C@H](N)C=C1	2356853746	RIWVXLVRPBARRL-OVWOLCBMSA-N	590.629	3.016	0	1	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccco3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C	203460265	XXIOZMJVRBVHNJ-UPUDXDIPSA-N	607.704	3.194	0	3	KGAF	
CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	4326431	DSEKSQPAUVKXCN-RRPNLBNLSA-N	607.777	3.305	0	1	KGAF	
O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc4ccccc34)ncnc21)c1ccccc1Cl	26252392	PVFFQHIQQXRQSO-XABBOIKWSA-N	544.999	3.294	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H](NC)[C@@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	26651035	VOOWKQLTXMDXLZ-NYMHPOLGSA-N	642.794	3.364	0	1	KGAF	
CC(=O)NCCCc1cc(Oc2c(I)cc(C[C@H](N)C(=O)O)cc2I)ccc1O	27623948	YSDGJPMNPANCCT-KRWDZBQOSA-N	624.213	3.417	0	1	KGAF	
CCC(CC)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCN	28825183	YIQDAIQRXPGNED-DEOSSOPVSA-N	568.740	3.026	0	1	KGAF	
CN(CCN(C)c1nc2ccc(S(C)(=O)=O)cc2s1)c1nc2ccc(S(C)(=O)=O)cc2s1	28903491	SALQMYXJRDSEAT-UHFFFAOYSA-N	510.688	3.286	0	1	KGAF	
O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)CN1)[C@H]1CC(=O)N(Cc2cccs2)C1	29129347	QNAUIQFUNUANGG-YHYSZDIKSA-N	569.674	3.411	0	1	KGAF	
CCOC(=O)c1cc(C2=NCCN2)ccc1OCCCCCOc1ccc(C2=NCCN2)cc1C(=O)OCC	49881475	WKYMXPKZHFWMBH-UHFFFAOYSA-N	536.629	3.368	0	1	KGAF	
COc1c(N2CCN(Cc3oc(=O)oc3-c3ccc([P@](=O)(O)CP(=O)(O)O)cc3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	49889543	JCHBJHYOWONHRR-MRXNPFEDSA-N	707.541	3.137	0	1	KGAF	
O=C(Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)C(F)(F)Cl	72107077	SZHARFNVMLXMCU-JOCHJYFZSA-N	544.912	3.176	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@@H](N)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95536525	XXMFNJNYWDVWMY-XZOVBKFISA-N	761.969	3.064	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C	95688623	UCVRUKRGUKDLJG-XFAGBWLFSA-N	515.582	3.057	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)S(C)(=O)=O	95819445	HZSXZCOBWRAVOF-SEPYTNNBSA-N	586.633	3.390	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95820699	JQTAMOVETDCWGS-JVAKCPTJSA-N	589.649	3.376	0	1	KGAF	
NC(=O)C(=O)[C@@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]3CC[C@@H]1C3)C1CCCCC1)C2(Cl)Cl	101445095	GJIHPKAZFQTPQC-SXTAVSMESA-N	625.594	3.210	0	1	KGAF	
CCN(CC)c1ccc2cc(-c3nc4sc(S(N)(=O)=O)nn4c3CN3CCCCC3)c(=O)oc2c1	103179153	PRKHOEYSCFNTCT-UHFFFAOYSA-N	516.649	3.044	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O	103576898	NFJKQANKUCVGAW-URJVJCPZSA-N	534.701	3.379	0	1	KGAF	biogenic,in-vitro
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc(Cl)ccc4OC)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105129925	BMTWAMTZGOWLFM-YLJYHZDGSA-N	569.062	3.398	0	1	KGAF	
COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3nc(CN4CCOCC4)c[nH]3)c3nccnc23)c1F	115294222	QUJPTPPSAHJHGT-UHFFFAOYSA-N	510.501	3.400	0	1	KGAF	
CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCS(=O)(=O)CC4)nc3)cc(-c3ccccn3)c2s1	144676041	QXYZNZNMQDATSY-UHFFFAOYSA-N	524.628	3.353	0	1	KGAF	
Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2c(N)nc(N3CCN(C)CC3)nc12	148029201	XYPMSLXJYCGLOF-UHFFFAOYSA-N	516.610	3.344	0	1	KGAF	
O=C(O)c1ccc(NC(=O)[C@H]2c3cccc(N4CCNCC4)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1	148058654	DGIYUTOQJDQDST-JGOUQMSHSA-N	613.078	3.201	0	1	KGAF	
CO[C@H](C[C@H](C)[C@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@]1(O)[C@H](C)C(=O)N(C)[C@]12C(=O)O[C@@H]2C	253975457	NSTDWVVCICGULY-ZZPFWLPHSA-N	687.831	3.157	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@]2(O)[C@H]3O[C@@]4([C@H](C)CC)O[C@@]5(CC[C@]6(C)C(=CC(=O)O[C@H]6c6ccoc6)[C@@]35O4)[C@]3(C)[C@@H]([C@@H](O)C(=O)OC)[C@@]1(C)C[C@]23O	255221772	JTGDLRQPWQUGEM-HJPZGGFYSA-N	698.762	3.161	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccnc(Cl)c4[nH]3)cccc12	586938320	WNLXFOZXRJNDDB-QGZVFWFLSA-N	515.043	3.113	0	1	KGAF	
O=C(c1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1)N1CCN(CCO)CC1	587179407	WSJQHLSYDBMDCV-UHFFFAOYSA-N	602.214	3.189	0	1	KGAF	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1	587229648	AJCFUEGZFSERHI-FGZHOGPDSA-N	566.684	3.198	0	1	KGAF	
COc1cccc(OC(=O)c2ccccc2)c1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307836	ONPAZIMSRQROBP-DBQGQRHQSA-N	686.666	3.039	0	1	KGAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O	587872466	YFHAEWFBBQTHON-UHFFFAOYSA-N	516.533	3.170	0	1	KGAF	
CCCOc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O	653813161	IVOVVNBGRKUBOC-WIABGLAMSA-N	524.522	3.446	0	1	KGAF	
COC(=O)C(=O)C[C@]1(c2ccc(Cl)c(Cl)c2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961955676	VTVGUQRGCYAVPZ-LNFMTQTQSA-N	626.493	3.061	0	1	KGAF	
COc1cc2c(cc1OC)[C@]1(C[C@H](C)CC3=C1[C@@H]1C(=O)c4cccc(O)c4[C@H](O)[C@]1(O)[C@@H](O)C3)N(C)[C@H](C)C2	962639524	QDQZSSCOVDMHSU-SWASSZIBSA-N	535.637	3.249	0	1	KGAF	
COc1ccc(C[C@@H]2NC(=O)C3CCN(CC3)C(=O)[C@@H](C)[C@@H](O)C[C@H](C)C[C@@H](C(C)(C)C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C2=O)cc1	1772651300	XYSXMWFLSADHFH-DYGASFGUSA-N	784.008	3.031	0	1	KGAF	
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)Cc2ccccc2C3=O)CC1	1857644005	MTRAJYSJPCFFJI-UHFFFAOYSA-N	536.629	3.117	0	1	KGAF	
CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCn4ncnc4C3)n2c1)S(C)(=O)=O	1857654001	CMESULMYHLFNCB-UHFFFAOYSA-N	506.419	3.311	0	1	KGAF	
C[C@H]1CCC(O)=C2C(=O)O[C@]34C[C@@H](C)[C@]5(C)O[C@]23[C@H](C1=O)[C@H](S[C@@H]1[C@H]2[C@@H](O)[C@]3(C)O[C@]67C(=C(O)CC[C@@H](C)C(=O)[C@H]16)C(=O)O[C@]27C[C@@H]3C)[C@H]4[C@@H]5O	2356377531	COKOHIJJDUBFRH-GLQADSRLSA-N	726.841	3.019	0	1	KGAF	
CNC(=N)N[C@@H](CCCC(=O)[C@H](CCO)C(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCn1ccnc1	2356568601	NDGHACOPZVWUHL-UPVQGACJSA-N	541.693	3.352	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)C=CNC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]21	2356600855	CDQIHKYZYILDAS-NEWDPIMSSA-N	647.817	3.037	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)C(C)=O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O	2356640757	PKYCKHLMHMYUBV-MUAAYTAISA-N	758.902	3.112	0	1	KGAF	
CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)OC(=O)[C@H]1C	2356716303	JLTRPFNFKJZRBM-PSTRLGLBSA-N	598.785	3.225	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2C[C@@H](OC(C)=O)C(C)=C([C@H](OC(=O)c3ccccc3)[C@@H](O)[C@@]3(C)[C@@H](OC(C)=O)C[C@H]4OC[C@@]4(OC(C)=O)[C@@H]13)C2(C)C	2356787304	UPZKVALKWPVPCH-VKPSNANQSA-N	656.725	3.471	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)C2=CS[C@@H](N2)[C@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C(C)C)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@H]2C	2356799451	ULVXDPVUKGNSKR-KZZCTWBOSA-N	764.975	3.222	0	1	KGAF	
CC(C)[C@H](O)C=C[C@H](C)[C@@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356840544	MSCFNKSCICLARF-ZPROMTQTSA-N	530.724	3.099	0	1	KGAF	
CC[C@H](CO)CC[C@@H](C[C@H](CCc1cc(CC2=CCNC(N)=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O	2356850129	POJOGTCHVNYBKY-OPXMRZJTSA-N	518.651	3.258	0	1	KGAF	
Cc1cc(C)cc(C(=O)OCCCN(C)[C@H]2CN(Cc3cn(Cc4ccccc4Cl)nn3)S(=O)(=O)C2)c1	96020460	WFLWRKBQXAFHRA-DEOSSOPVSA-N	546.093	3.290	0	3	KGAF	
CC(C)[C@H](NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F	14263271	FQHDDGKLQWGBMI-ZDUSSCGKSA-N	528.431	3.355	0	1	KGAF	
Cc1cnn(-c2ncnc3c2ncn3C[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1	22937608	YZHCCUCYDYPJER-VWLOTQADSA-N	508.630	3.089	0	1	KGAF	
C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)NCCCN1CCOCC1)n2C)c1ccccc1	28822408	MXWHTSIBOUKPHF-FQEVSTJZSA-N	539.644	3.327	0	1	KGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)n2)cc(N2CCCC2=O)c1	28978601	NBDKAUCCFLDJRV-RRPNLBNLSA-N	531.657	3.141	0	1	KGAF	
CCc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1	43511660	FGSYKDDDTKYKIT-HKBQPEDESA-N	587.631	3.369	0	1	KGAF	
CCC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1	45390420	UFGBKTNDWHUPHR-QHCPKHFHSA-N	508.619	3.050	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCC(C)(C)N(C)C)cs1	82071288	SFWQKERKLJGBSJ-IBGZPJMESA-N	522.693	3.017	0	1	KGAF	
COc1ccc(CCN(C)c2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3cccc(C)c3)n2)cc1OC	82146431	SDZRFYDLISYORN-UHFFFAOYSA-N	517.630	3.452	0	1	KGAF	
COc1ccc([C@@H]2Oc3ccc4cc3[C@H]2C(=O)N2CCCCNCCCN[C@H]4CC(=O)NCCC2)cc1OC	85504890	ROGWZMZVDLVUGM-QKZGOTKPSA-N	536.673	3.064	0	1	KGAF	biogenic,in-vitro
CC(C)C[C@H](NC(=O)[C@H](O)c1cccc2ccccc12)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C	95608835	AOHSIJRTXBZIPX-QTIGWDDTSA-N	762.901	3.094	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)O3)cc1	95825031	VTZCGURGDBFURR-PWWNZBMUSA-N	625.744	3.475	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)O2	95853501	NWAFLBVTFDLZLX-BJZAYRLRSA-N	580.748	3.449	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95861060	UCZKSCNKTZTGQZ-XHNVNVPESA-N	623.775	3.098	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95861709	SQBTVDLOUYEYHC-DGUDUIIESA-N	570.643	3.014	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1	95902002	IQCMSFSSZNINGU-MFJYUDLCSA-N	546.576	3.377	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@H]([C@H]4CC[C@@H]3C4)N(Cc3ccc(F)cc3F)C1=O)N2	102009034	GJOJVESSCGZFEI-CQJTUVQWSA-N	578.619	3.118	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2	104337178	XLPVUCHTIMFRMF-OUIFVKKZSA-N	630.833	3.359	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCN5CCC[C@H]5C4)cn3)nc2n1C1CCCC1	118593422	JCRUSEOGJUANIE-NRFANRHFSA-N	502.623	3.307	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O	150523753	ZOVGRVWOGCXUHV-IRGGMKSGSA-N	711.686	3.066	0	1	KGAF	
O=C(Cc1ccc(Cl)cc1Cl)Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1	169707835	DDUSWTFNLXEBEF-UHFFFAOYSA-N	500.342	3.071	0	1	KGAF	
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N(C1CCOCC1)[C@H](C)C(=O)N2C	217097701	HSRXFQQYAZQIST-GOSISDBHSA-N	522.650	3.008	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](Oc2c(C(C)C)cc3c(c2O)[C@@]24CC[C@@](O)(OC2)C(C)(C)[C@@H]4C[C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	238767777	KJSXTSKECSXGTJ-BFPPADSBSA-N	720.765	3.378	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	254200429	QMYRWKWZINECMT-LZVKGNEYSA-N	641.547	3.320	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(=O)N(Cc4ccc(Br)cc4)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281205	AUGUNTCQGUODOK-UBTCXBLVSA-N	732.536	3.101	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cc(Br)ccc2F)(C2CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291234	OKLLIJMHNBZIDN-JUFZNOTOSA-N	659.457	3.103	0	1	KGAF	
CC(C)CC[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310437	HUBQQQNABITEMN-ZKMUMBDFSA-N	592.641	3.228	0	1	KGAF	
C[C@@]1(c2ccc(-c3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311246	PURILBRLSMVYLO-LMQCMXTLSA-N	612.631	3.478	0	1	KGAF	
COc1ccc([C@@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c(OCc2cccnc2)c1	961779681	HDSYWJCYEDUDGQ-LHHUKBANSA-N	594.668	3.450	0	1	KGAF	
Cc1ccc([C@]2(c3cc4c(cc3Br)OCCO4)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963201341	GILXGMRVEMHHPL-IZVMNLJQSA-N	549.425	3.302	0	1	KGAF	
CN1CCC2(CC1)CN(C(=O)Cn1cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n1)CCO2	1772636017	CKXMMAUXSSURLT-UHFFFAOYSA-N	615.041	3.423	0	1	KGAF	
C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)cc(O)c1C	1857576465	YOABQWAFUPWWEW-WEQZHLQOSA-N	547.689	3.273	0	1	KGAF	
COc1ccc(C[C@@H]2NC(=O)C3(CCCC3)NC(=O)[C@H](CC(C)C)NCCOc3ccccc3C=CCNC2=O)cc1	1857627669	ZZFOXDJZECXZJH-NSOVKSMOSA-N	576.738	3.378	0	1	KGAF	
COc1cc(OC)cc(-n2cc(C(=O)N[C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@H]34)OCO5)nn2)c1	1857764158	HEUGJEZRRLXYGO-SUAIOLNFSA-N	644.637	3.445	0	1	KGAF	
CCCCCC[C@H](C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@H](O)[C@@H]1O	2356308444	UGFMDSJEDKLBMV-CTAXWZFUSA-N	599.677	3.393	0	1	KGAF	
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(=C2C1)CC[C@@H]1[C@]2(C)CC[C@H](OS(=O)(=O)O)[C@](C)(COS(=O)(=O)O)[C@@H]2CC[C@@]13C	2356430440	UXAAKPMCRDHSMD-PHGNMWFESA-N	794.979	3.263	0	1	KGAF	
C[C@@H]([C@@H]1CCCCCN1C)[C@H]1C=C[C@H]2[C@@H]3CC=C4C[C@@](O)(O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C	2356534856	KHHQBLYQUYGHNU-LVSKZEEBSA-N	589.814	3.357	0	1	KGAF	
COc1ccc(CN2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1	2356745096	DQGWYEUEMBFIPM-HNRABGRISA-N	506.562	3.340	0	1	KGAF	
CCCCCC[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)Cc1cc[nH]c1	2356834816	KEXPPECJEUEPRT-ZIIRMNQLSA-N	721.804	3.289	0	1	KGAF	
Cc1cc(C)cc(C2=C3N=CC=C3CN2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H]([C@H](O)OC(=O)[C@@H](C(=O)O)[C@@H](CCO)NC3CCCC3)[C@H](O)[C@H]2O)c1	2356870133	XNPARJKKSLEDIJ-BBJPNRJUSA-N	867.905	3.449	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@H]3N(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@H](OC(=O)Nc4cccs4)[C@@]3(O)C2)cc1	72139553	HMSLMZXVOYPBAI-YZIHRLCOSA-N	610.711	3.400	0	3	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)C)O[C@@H]2C1CC1	203459610	GOWSOSZQEDYQHN-PICVYVQLSA-N	609.720	3.159	0	3	KGAF	
Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O	786579	GBEBUNBAWHZWLG-IXCJQBJRSA-N	548.684	3.104	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CCCC[C@H]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	3921094	ORAQFYUOIXOWAO-VOULMWPJSA-N	615.775	3.408	0	1	KGAF	
CC(C)c1c(C(=O)N2CCc3ccccc3C2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O	14967982	KKERRCWFTMXHDI-PKTZIBPZSA-N	525.577	3.299	0	1	KGAF	
CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@H](O)c1c(F)c(F)c(F)c(F)c1F	27330414	WYYJIPJWAOEKRW-IXDOHACOSA-N	587.542	3.337	0	1	KGAF	
CC1CCN(C(=O)C[C@@H]2c3nc(NC(=O)N4CCOCC4)sc3C[C@H]3[C@]2(C)CC[C@H](O)[C@@]3(C)CO)CC1	33864382	LFJOUIQCBUNFNU-FQPMEFDKSA-N	534.723	3.071	0	1	KGAF	biogenic
COc1cccc2cc(C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc3ccc(C(F)(F)F)cc3)oc12	38149853	CJPYBFNPFUDPAW-QGZVFWFLSA-N	505.497	3.138	0	1	KGAF	
COC(=O)[C@H](CCCCNC(=S)Nc1ccc(F)cc1C)NC(=O)CCc1nc2ccccc2c(=O)[nH]1	71294201	KXRHMXDLHZNDEP-NRFANRHFSA-N	527.622	3.118	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82208218	VBJYGQMNSKOPLP-DSNGMDLFSA-N	517.667	3.002	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1	82235536	TZONAIMOKIFHJJ-AGILITTLSA-N	500.684	3.385	0	1	KGAF	
CCCCCC[C@H](C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	85491441	UGFMDSJEDKLBMV-KXDSEJMWSA-N	599.677	3.393	0	1	KGAF	biogenic,in-vitro
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@@H](CO)c1ccccc1	95546248	QPKRELCYQDFLQW-IIWFEVDGSA-N	751.950	3.168	0	1	KGAF	
CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1	95553943	IVYRXHYGYPSVTM-UHFFFAOYSA-N	519.675	3.058	0	1	KGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95731688	HCERARMSZYIAOP-CKQPAXMLSA-N	502.633	3.319	0	1	KGAF	
COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(-c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1	95834380	TYLAONGHYQNSIV-ANSQWYIGSA-N	557.644	3.437	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95847977	MJYNLHWFXPCVJP-XHNVNVPESA-N	570.643	3.014	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95848676	SQBTVDLOUYEYHC-LJKQEARRSA-N	570.643	3.014	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCOCC1)CC31CN(C(=O)c2cccc(F)c2)C1	95867464	HLDQNVCEEGUGNJ-VWLOTQADSA-N	507.606	3.495	0	1	KGAF	
COC(=O)c1c(CNC(=O)c2ccc(N3CCOCC3)nc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1	96170244	BFYNLCBVTYVPLX-UHFFFAOYSA-N	567.524	3.353	0	1	KGAF	
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]2(O)CNc1ccc2nn(CCN3CCCCC3)cc2c1	103262953	QSHIAKBDMOANKL-WQACDBFFSA-N	616.759	3.421	0	1	KGAF	
COc1ccc(Cl)cc1S(=O)(=O)N1CCS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21	114516007	VMWJPVPOSSECPW-UHFFFAOYSA-N	568.988	3.421	0	1	KGAF	
COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1ccc3ccccc3n1)N(C)[C@H]2c1ccc2ccccc2n1	138752397	UHYKARPTRKJNJF-QYRZKEDASA-N	538.604	3.344	0	1	KGAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)NC3CCS(=O)(=O)CC3)c(F)c2)n1	142115099	RGWQGKLHNJEEHX-MGPUTAFESA-N	519.599	3.077	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](CO)C(N)=O	150555110	MRCDHZSNHRPKED-FDVFKJGPSA-N	991.130	3.160	0	1	KGAF	
CN(C)c1cccc2c1CCN(C(=O)O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C1)C2	150603934	GXSLZKOPQGTFKY-UETYFDEASA-N	770.950	3.114	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@H]3C(=O)N4[C@H]3SC(C)(C)[C@@H]4C(=O)O)cc2)c1OC(C)=O	169371403	VDRLAAGPEBQWFQ-HLSLCHRCSA-N	876.894	3.255	0	1	KGAF	
COc1cccc([C@@H](CO)C(=O)Nc2nnc(CSCCc3nnc(NC(=O)[C@@H](CO)c4cccc(OC)c4)s3)s2)c1	169698091	ZBXKIKIGRPHFBH-LEWJYISDSA-N	630.774	3.312	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1	169713326	UQRLTDGJFDZWII-FGDZOAGASA-N	797.991	3.221	0	1	KGAF	
COc1cc(CN(CC(C)C)[C@@H](CC(=O)O)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O	225141292	HRBJRJICAXJECH-DEOSSOPVSA-N	551.640	3.244	0	1	KGAF	
C[C@H]([C@H]1C[C@H](O)C(C)(C)O1)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C	255286701	ZCLRRHPKFWIDME-QLZCBFMRSA-N	636.867	3.146	0	1	KGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Br)cnc3[nH]2)c1	586944613	WTZWWNKHZIREBE-UHFFFAOYSA-N	512.817	3.332	0	1	KGAF	
C[C@]1(CSc2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315424	QMXIBTWXIXNLOS-VYXARDAWSA-N	617.072	3.100	0	1	KGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O[C@H](O)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O	587606816	FAUWTSYUUHDKOW-YXONJBNYSA-N	668.692	3.388	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1Oc1ccc(O)n1Cc1nc2ccccc2n1Cc1cccc(F)c1	587945060	IRKDCZTWKRPUHK-GQKQNTPFSA-N	648.548	3.362	0	1	KGAF	
COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)c1OC	587946273	TYKGUJOEFQEURG-SFHVURJKSA-N	648.608	3.097	0	1	KGAF	
C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)O[C@H]([C@@H](C)CCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1	653742672	NODOLTRBPIFGCQ-MDTGLEAESA-N	606.805	3.107	0	1	KGAF	
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc4cc(Oc5ccc(C(F)(F)F)cn5)ccc4n3)CC2)cn1	1772583138	LUTRLUAHMPWVJS-UHFFFAOYSA-N	546.531	3.321	0	1	KGAF	
COc1cc(N2CCN(C(=O)CO)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)n1	1772646664	GAAPYEUVXCPOPB-UHFFFAOYSA-N	658.682	3.309	0	1	KGAF	
CCc1cc(=NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CCO)CC5)ncn4)s3)cc2)[nH]o1	1857535329	QXQQZNBKCANEIH-UHFFFAOYSA-N	535.634	3.074	0	1	KGAF	
CCCC=Cc1ccc(CN2[C@H](CC(C)C)C(=O)N(Cc3cn(CCOCOC)nn3)CCS2(=O)=O)cc1	1857623295	SAFLNTLQHRUQFF-AREMUKBSSA-N	547.722	3.301	0	1	KGAF	
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCCNc4cccc5c4C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C	1911579989	SWZCXPIOYJHHJE-NDEPHWFRSA-N	752.806	3.191	0	1	KGAF	
CC(=O)O[C@]12CO[C@@H]1C[C@@H]1O[C@H](c3ccc(O)cc3)O[C@@H]3[C@H](O)C4=C(C)[C@H](O)C[C@]4(C(C)(C)O)[C@H](OC(=O)c4ccccc4)[C@H]2[C@]13C	2356431691	AVBFIJHUOKVCCJ-TXZIYUMVSA-N	650.721	3.340	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](O)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC)C=C[C@@H]1CNCCO	2356739351	STJDIVRCHCHBEE-XKGVSPGCSA-N	616.844	3.233	0	1	KGAF	
CCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@H](C2=CCNC(N)=C2)[C@@H](CO)Cc2ccc[nH]2)c1	2356862181	UXPQEBLKCOZFNV-UOWJLBIVSA-N	597.753	3.004	0	1	KGAF	
CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	789385	BOASKAWCUZWVAR-SANMLTNESA-N	540.705	3.136	0	1	KGAF	
O=C(c1ccco1)N1CCN(c2ccc(=O)n(CCCCN3CCN(c4ccccc4Cl)CC3)n2)CC1	13558464	ZNFGWKYVUXVJNC-UHFFFAOYSA-N	525.053	3.055	0	1	KGAF	
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cn2)NC(=O)C(F)(F)F)cc1	28377764	POFFDPCDBLYRAY-QGZVFWFLSA-N	614.400	3.173	0	1	KGAF	
CC(C)CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O	28563941	NOYXFRCIKJVZSD-GRXQJBFDSA-N	616.913	3.195	0	1	KGAF	
COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)CC4)c3c2cc1OC	44352218	URSWGFSZIPXVPM-UHFFFAOYSA-N	605.706	3.238	0	1	KGAF	
NCCc1cc2cc(c1)CNC(=O)c1coc(n1)-c1coc(n1)-c1cccc(n1)-c1nc(co1)-c1nc(co1)C(=O)NC2	49784283	BFGSHKYRAHFQNR-UHFFFAOYSA-N	578.545	3.376	0	1	KGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2	49850871	LIGQJHJGPOMQOW-XRNZZWTLSA-N	564.760	3.228	0	1	KGAF	
CC(C)C[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(N)=O)C(C)C	58546679	VOSUPDOPDSAAPZ-ZNPNLSIGSA-N	582.742	3.068	0	1	KGAF	
COCCN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1	58582983	XHRMHMSJMTYMOL-SFTDATJTSA-N	512.969	3.402	0	1	KGAF	
COc1ccc(C2=NN(CCCCNC[C@H](O)c3ccc(O)c(NC=O)c3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC	73258789	CYDUYTLCMWZTJY-FBLLAGFSSA-N	538.645	3.434	0	1	KGAF	
COc1ccc(CCN(C)c2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)cc1OC	82137742	KIIWHBFLIOSBKE-LJQANCHMSA-N	509.607	3.424	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95700379	VVAWGODPWUSRRN-UNVFRBQDSA-N	539.654	3.298	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2	95708629	VIZJKWJLLZZPMZ-LZJCXSABSA-N	553.637	3.018	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)N(C)C)[C@H](C)[C@@H](O)[C@]1(C)O	96178821	RQZMBUFKWYDHSE-BPMAOTEMSA-N	833.114	3.498	0	1	KGAF	
C[C@](O)(c1ccc(S(=O)(=O)N2CCC[C@]2(C)C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)cc1)C(F)(F)F	101543888	QMTOBZMYQWILCD-NYGLYICISA-N	530.609	3.055	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC12C[C@H]3C[C@H](C1)CC(C(=O)OC1COC1)(C3)C2	101645877	FOEFRBPCIJLYSW-JALCDLTGSA-N	515.603	3.438	0	1	KGAF	
O=C(NCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1	104335524	RYLINKWITUKKFN-NPBSGPTKSA-N	617.747	3.329	0	1	KGAF	
COc1cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	105158231	BWNWXCWLGJSFEU-UHFFFAOYSA-N	548.644	3.122	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)CCCC/C=C/CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C	169350061	TYPCHVOQBNWVPM-YNLNSQQRSA-N	795.923	3.228	0	1	KGAF	
COC(=O)COc1ccc2c(c1)c(NC(=O)N1[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@H]31)cn2C(N)=O	205038786	DZBNZJAJIZRVEV-DLPLYFIVSA-N	557.966	3.224	0	1	KGAF	
C[C@@H](O)[C@@H](NCCc1ccc(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)cc1)C(=O)OC1CCCC1	205947904	LQWCGIYIMYLWEE-WGDIFIGCSA-N	539.579	3.296	0	1	KGAF	
N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)cn3)CC2)CC1	211073789	AJGQRLLAZUYHKK-AEFFLSMTSA-N	533.437	3.036	0	1	KGAF	
O=C(Nc1ncc([C@@H](O)CO)s1)[C@H](Oc1ccc(F)cc1F)c1ccc(S(=O)(=O)C2CC2)cc1	220906312	YLJJXSIYNWGIFO-FXAWDEMLSA-N	510.540	3.142	0	1	KGAF	
CCc1ccc(S(=O)(=O)N2CCN(c3cc(OC)cc(OC)c3)C[C@H]2C(=O)NCc2ccc(OC)c(OC)c2)cc1	254120068	PKPORIVBWVWKFL-MHZLTWQESA-N	583.707	3.479	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	299877936	ICQXOJDBELXGIV-FDJWOJMMSA-N	520.674	3.254	0	1	KGAF	
COC[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cc1nc(C(C)=O)c2ccccn12)c1cccc(Cl)c1F	473179095	OSUQPSUOCAJBSH-SKBHOOIQSA-N	512.969	3.365	0	1	KGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(I)c2[nH]1	586936427	NFHIKAUJXVAYCV-HNNXBMFYSA-N	553.831	3.275	0	1	KGAF	
Cc1ccn2c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(-c3ccccc3)nc2c1	587302429	ONXGJSKILDHVHP-LQMZAZKNSA-N	652.656	3.260	0	1	KGAF	
COc1cc2c(cc1OC)[C@H]1C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H](CC(C)C)CN1CC2	587305612	YQVODYWQZBJVEZ-FSKGXMQASA-N	733.811	3.317	0	1	KGAF	
COc1cc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1ccccc1	587306028	HHVBWPLOFMLBNB-ITMWZBJBSA-N	672.683	3.399	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](C(Cc2ccccc2)Cc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587310188	GJXFDIRYUWNKEJ-QPBKTWBUSA-N	640.685	3.366	0	1	KGAF	
COc1ncc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1C	587318228	PFOGNVAVBMCUCO-LONOEKENSA-N	649.674	3.078	0	1	KGAF	
CCCCN(CCCC)c1ccc(-c2nn(C(=O)CSc3nn(C)c(=O)n(C)c3=O)c(=O)c3ccccc23)c(O)c1	587665689	MMNRRVQLFMZTGS-UHFFFAOYSA-N	578.695	3.401	0	1	KGAF	
CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=S)N[C@H]3C2)cc1	618016691	ZOEOGSIGPDSDRH-NHTMILBNSA-N	579.723	3.127	0	1	KGAF	
CCCCn1nc(C)c(Cl)c1[C@H]1c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961777228	BWHLVDPIFILUBY-KYPHJKQUSA-N	552.075	3.426	0	1	KGAF	
CCn1cc([C@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c2cc(OC)ccc21	961789704	UPZYQSMKKGRIPH-LOAGWBBBSA-N	554.647	3.451	0	1	KGAF	
Cn1cc(C(=O)c2ccccc2C(=O)O)cc1[C@]1(C(Cl)(Cl)Cl)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963207433	QNGPDKZTONQFQI-DPOKWSEZSA-N	590.851	3.049	0	1	KGAF	
CCN1C=C(C(=O)O)[C@@]2(NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2cnc(N3CCNCC3)nc21	963817005	JHZBGOSCEDNAKU-HKBQPEDESA-N	551.651	3.144	0	1	KGAF	
O=C(Cc1cccc(Cl)c1)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	1772573146	KQTSYYDLSVBAOA-PYWQUBSBSA-N	507.030	3.383	0	1	KGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	1772601265	NVMPMIXOWBYFPR-HKBQPEDESA-N	621.115	3.240	0	1	KGAF	
CNC(=O)C1CCN(c2cnc(C(=O)Nc3csc(-c4nncn4C4CC4)n3)cc2-n2cnc(C3CC3)c2)CC1	1772656176	HOYJVUGIPWXZQG-UHFFFAOYSA-N	558.672	3.409	0	1	KGAF	
CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCN(C)C(=O)[C@@H]3C2)c2cccc(C)c2n1	1857628805	VOMDFEZIJGRATE-PBFHYRSXSA-N	638.787	3.397	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)C=Cc3ccccc3)C[C@H]3[C@H](O)[C@@]1(O[C@]3(C)COC(=O)c1ccccc1)[C@@](C)(O)CC[C@H]2OC(C)=O	2356332380	CFCWERMAAXCFKA-MCSMEEHTSA-N	636.694	3.403	0	1	KGAF	
COC[C@@H](O)[C@]1(O)CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O[C@@H]5C[C@H](O)[C@@H](O[C@@H]6C[C@H](OC)[C@@H](O[C@@H]7C[C@H](OC)[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C	2356451721	PJKGFIPRAGWOAR-XIGHLDSUSA-N	799.008	3.115	0	1	KGAF	
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)[C@H](OC(C)=O)C[C@@]43O)C2)[C@@H]1OC(C)=O	2356552452	QORPSFATKFHVRW-UYDOCYAKSA-N	634.763	3.223	0	1	KGAF	
CC(C)=C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@H]4CC[C@H](O)C5(C)C	2356564987	KQDRBMHUHNJNGK-KGLNVNRVSA-N	634.851	3.090	0	1	KGAF	
CC(C)[C@H]1CC[C@@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C	2356678203	WNEXVZHGKQKINC-MLHSSFOHSA-N	590.735	3.085	0	1	KGAF	
COC[C@@]12C=N[C@H]3[C@H]4[C@H](OC)[C@H]1[C@@]3([C@H](OC)CC2)[C@@H]1C[C@@H]2[C@H](OC(=O)c3ccc(OC)cc3)[C@@H]1[C@]4(OC(C)=O)C[C@H]2OC	2356753332	OSEQXWIIKWMXMK-ZXSQNIEWSA-N	597.705	3.349	0	1	KGAF	
O=C(NC1=N[C@]2(C=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)CN1CC1CC1)c1ccccc1	203471647	PBESDNCOENTTAH-OUTSHDOLSA-N	510.598	3.020	0	3	KGAF	
CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@H](O)c1ccccc1	13759583	PMPMASVQVLNSMI-KMDXXIMOSA-N	511.619	3.031	0	1	KGAF	
CCOCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	15942185	GMTAZIDCGCRSHZ-YNEAVKPJSA-N	525.646	3.050	0	1	KGAF	
CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC	26379076	GLVMEDLGIQJVEO-JSLVBRCRSA-N	547.737	3.462	0	1	KGAF	
Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1	26404748	DDFHGTISEIJPDI-DEOSSOPVSA-N	590.727	3.432	0	1	KGAF	
CC[C@@H](NC(=O)[C@H](N)[C@@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	26651066	ZAUCAQQIQLXSFM-MBOHLOIDSA-N	628.767	3.103	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H]1NC(=O)[C@H]2C3CCC(CC3)N2C1=O	49637738	UVQRCXCXWPXVHU-DOBQJHORSA-N	688.829	3.239	0	1	KGAF	
OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(O)cc3)c3c(c2)O[C@H](c2ccc(O)cc2)[C@H]3c2cc(O)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	49775729	NHYFNLFVNSLRES-YNVKLIFMSA-N	616.619	3.124	0	1	KGAF	in-vitro
Cc1ccc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]32)cc1F	53227592	UAEQDKSEMQSNNS-FACYHLHNSA-N	574.656	3.288	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](Sc2nc(S)c3c4c(sc3n2)CCCC4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	64573957	NUILQCICJWTAIR-AUJACXKFSA-N	584.694	3.034	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC	82218890	DYWKRJNQBJTUMC-LZNRXBQRSA-N	505.011	3.087	0	1	KGAF	
COC(=O)CN(CCCOc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	84705885	JNBHPWONNWXMFT-QHCPKHFHSA-N	539.377	3.151	0	1	KGAF	
CCC[C@H](NC(=O)C(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](OC(=O)c3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C	95539327	CVEUETAAWJWWFC-GASGYIEPSA-N	841.904	3.048	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1	95752892	LNVPLDSXTNAJPQ-PUMORYBASA-N	709.863	3.476	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809163	UNUBRXYGYPBDEV-TXAHVWHTSA-N	689.839	3.336	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95820688	YFCVYZPKCSKPDI-CZBREUMFSA-N	619.737	3.096	0	1	KGAF	
COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](COC(C)=O)[C@@H]2COC(C)=O)cc(OC)c1O	95911590	ZFEKJLMOQMMNLF-NPPFBWRTSA-N	504.532	3.179	0	1	KGAF	biogenic,in-vitro
CC(=O)N[C@H](CCCCN1C(=O)C(O)=C(C(=O)NCc2ccc(Cl)c(Cl)c2)[C@H]1c1cccc2c1OCO2)C(=O)O	96142729	XCWNCCVKPZLNPG-DENIHFKCSA-N	592.432	3.494	0	1	KGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)CC1	101047318	QJZONTFPLHEGKF-KAQSQBPVSA-N	522.690	3.058	0	1	KGAF	
CCNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O	101091131	LXFOWNJJENAEOQ-MRXNPFEDSA-N	514.985	3.362	0	1	KGAF	
CC1(C)OC[C@H](CN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)S(C)(=O)=O)O1	143007689	FSOVHPVLGSQHOZ-IBGZPJMESA-N	516.551	3.091	0	1	KGAF	
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)c4ccc(C(C)=O)cc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169373042	UHFPBYDREGVHQU-OAGWZNDDSA-N	849.927	3.462	0	1	KGAF	
O=C(C[C@H]1C/C=C/C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)NCCO	195391125	WSDXRSJABXGJPH-JPSZSOJGSA-N	535.616	3.201	0	1	KGAF	
CO[C@]1(CC[C@H](C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]2[C@@H]1C	255273084	VJHNPLQZYCKCDJ-FHXNDUHBSA-N	608.813	3.147	0	1	KGAF	
CC(=O)NC[C@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3N(C(=O)OC(C)(C)C)C[C@H]12	299855958	BIOAKVAIDYFVDK-NHCUHLMSSA-N	523.546	3.290	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21	299886329	WZYCRRAACPBPPX-AFESJLNVSA-N	618.797	3.469	0	1	KGAF	
COC(=O)c1ccnc2[nH]c(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)nc12	586952106	GBLZDSMFDYJFHG-MDZDMXLPSA-N	592.634	3.042	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)ccc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587282138	JILHUKWUPAWEBX-RNPBDUJBSA-N	680.298	3.162	0	1	KGAF	
COC(=O)c1ccc(COc2ccccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309499	YFBZOKYYYPKIJU-MNWQGOSSSA-N	686.666	3.003	0	1	KGAF	
CCOC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3ccc(S(C)(=O)=O)cc23)c1C(=O)OCC	587650817	UKFMEFCHBJJISX-UHFFFAOYSA-N	500.508	3.312	0	1	KGAF	
COc1cccc2cc3c(nc12)[C@](c1cccc(C(F)(F)F)c1)(C1C(=O)N(C)C(=O)N(C)C1=O)NCC3	963058443	OPFZZUADDFRIAV-VWLOTQADSA-N	512.488	3.318	0	1	KGAF	
COc1ccc2c(c1OC)[C@]1(C(C(=O)O)=CN(C)c3nc(C)ccc31)N(C(=O)c1ccccc1N)CC2	963147201	BLCUTMTXERUMIW-NDEPHWFRSA-N	500.555	3.350	0	1	KGAF	
CCN(CC)C(=O)CN1C(=O)[C@@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21	963171328	BHXHSQWVTKJUCY-WAIKUNEKSA-N	509.912	3.416	0	1	KGAF	
O=C(NC[C@@H](O)CO)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1	1772611142	GIBWGKZKJVKQDY-OAHLLOKOSA-N	527.915	3.201	0	1	KGAF	
COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(c5ccccn5)CC4)C3)cc2c1	1857539926	DYAGEONSVSQOSG-VWLOTQADSA-N	538.652	3.247	0	1	KGAF	
NC(=O)c1nn(-c2ccc(C(=O)NC[C@H]3CCCCN3CCOCCNc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1	1857554627	XCRTYJKBXRNWFO-LHXZUMEBSA-N	954.924	3.362	0	1	KGAF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C[C@H](C2=C[C](N)NC=C2CC(=O)N2CCC2)[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356310972	YOXQLNZQHGGPST-PBHCEWPQSA-N	586.665	3.157	0	1	KGAF	
COC(=O)C(C(=O)OC)[C@@H]1C(C)(C)[C@H](O)[C@H]2C(=O)[C@@]1(C)[C@@H]1CC[C@]3(C)C(=C21)CC(=O)O[C@@H]3c1ccoc1	2356463896	QLAWTTLLJHMDFW-YNDPWSKXSA-N	514.571	3.165	0	1	KGAF	
CC(C)=CCC[C@](C)(O)[C@H]1[C@@H]2[C@H](O)C[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]2(C)C[C@H]1O	2356552704	ZRGHNDNHXKDPQF-FSKMEQFLSA-N	638.883	3.296	0	1	KGAF	
C[C@@]12CC[C@]3(C)C(=C1C[C@@](C)(CO)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2)CC[C@@H]1[C@]2(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]2CC[C@@]13C	2356640619	JRUMWYZLACCEFR-RZEVTWSISA-N	650.850	3.145	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@](C)([C@@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@]13O)[C@H](OC(=O)C(C)(C)O)C(=O)O[C@H]5c1ccoc1)[C@@H]2CC(=O)OC	2356692906	OVGFFHVYDYWTAL-FECLKCGRSA-N	728.788	3.168	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2C[C@@H](OC(C)=O)C(C)=C([C@@H](OC(=O)c3ccccc3)[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)C[C@H]4OC[C@@]4(OC(C)=O)[C@@H]13)C2(C)C	2356787302	UPZKVALKWPVPCH-GTEFBGNYSA-N	656.725	3.471	0	1	KGAF	
C[C@@H](CCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356845277	ODCMYURABUZDRD-TVCDPSHTSA-N	548.769	3.226	0	1	KGAF	
CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21	787592	HIKBDHJIUPGNOQ-ISKFKSNPSA-N	512.651	3.338	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	4313596	APGQPSDEXFBANH-BDYUSTAISA-N	546.624	3.006	0	1	KGAF	
COc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1	14967930	GGHHUYDMLMMLKD-YADHBBJMSA-N	543.592	3.381	0	1	KGAF	
N=C(N)N1CCC[C@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccc(Cl)cc2)C(=O)c2nccs2)C1	26498416	VTQJRINODAZATN-FPNNDXFKSA-N	678.259	3.374	0	1	KGAF	
Cc1cccc(NC(=O)N[C@H](COC(=O)N2CCOCC2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1	26831955	CLFXXEFAURLAMH-XMMPIXPASA-N	522.602	3.075	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccccc1)C(C)C)C(=O)OC	27090619	MKBYSLGOCGSQSD-FFYZIMEISA-N	654.752	3.442	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1ccccn1	27548650	HVPPBGWBHIRDDZ-SYKYGTKKSA-N	627.742	3.344	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)N(C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	28096019	HTRGZQOASFYEDR-LAJGZZDBSA-N	612.768	3.440	0	1	KGAF	
CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)COC(=O)c1ccccc1	28103051	WIQPWDGKCPDMOY-OPHFCASCSA-N	523.630	3.047	0	1	KGAF	
CC(C)C(=O)N1CC[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1	29128856	DZIYVXYSAYCLRY-WIYYLYMNSA-N	543.093	3.051	0	1	KGAF	
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(N4CCCC4=O)ccc3N2)c1=O	29128884	CYMNTYAOQAKOCP-UHFFFAOYSA-N	527.628	3.411	0	1	KGAF	
Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(=O)nc1NCCCCNc1nc2ccccc2[nH]1	29413789	HGTIVCYHTMGBBH-QFIPXVFZSA-N	533.589	3.112	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@](=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)Oc1ccccc1	32087491	FXYFKOUCXOUPBQ-FGAOGKJBSA-N	517.527	3.159	0	1	KGAF	
CC(=O)S[C@@H](CCCCC(=O)N(C)CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)CCSC(=O)CN	36757834	ORHSALWYVNFUGB-LEWJYISDSA-N	569.771	3.235	0	1	KGAF	
O=C(Nc1cccc(Cl)c1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(CCN2CCCCC2)C(=O)[C@H]13	38147172	HQJFJOMIRKJSCU-YVXTWPRQSA-N	541.092	3.364	0	1	KGAF	
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCNC(=N)N)CC4)c3Cl)c2n1	49778219	MEAFUDSYUNUCEX-VWLOTQADSA-N	735.739	3.446	0	1	KGAF	
O=C(C[C@@H](c1ccc(F)cc1)c1cccc(F)c1)N1CCN(Cc2nc(C(=O)N3CCOCC3)co2)CC1	66259297	GWNPUIOCUFFBHZ-DEOSSOPVSA-N	524.568	3.292	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(-c2cccnc2)cc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	73296522	NEQKOPXCTPYQIB-PIZZNKLWSA-N	582.723	3.465	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236497	XDHYUHCEHWBPRJ-GCCWUPBUSA-N	518.658	3.432	0	1	KGAF	
Cc1cn2c(-c3cnn(CC(=O)NCCN(C)C)c3)cnc2c(Nc2cc(CN3CCC[C@H](C)C3)ns2)n1	84635543	FDWWNNRPPYASDR-SFHVURJKSA-N	536.710	3.011	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C/C=C/c1ccccc1)C(=O)N[C@H](C(=O)NC[C@H]1O[C@H](O)[C@H](O)[C@H]1O)C1CCCCC1	84726526	IEEZCRPFZGFDJL-LFJSJCSPSA-N	709.881	3.213	0	1	KGAF	
CC(C)[C@H](NC(=O)Cc1csc(N)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1csc(N)n1)C(C)C	95543150	ABBRLYJQHPMTBN-AUOBUJMJSA-N	763.003	3.037	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)c3cnccn3)cccc2C1=O	95846149	FQYQBMSUJNJETQ-YDIMBITNSA-N	532.601	3.113	0	1	KGAF	
CC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1cccc(OC(=O)c2ccccc2)c1	96172783	ZUFBKBVBTZEAGA-UHFFFAOYSA-N	500.573	3.010	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OCCOCCN3CCNCC3)cc2)cs1	104937759	PDVXAWWYIIFNNM-UHFFFAOYSA-N	538.670	3.217	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)OCCOCCN(C)C)cs2)c1	104968514	VXHFHSSEXUIRIZ-DEOSSOPVSA-N	557.669	3.264	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	169289934	PFGHAYYAZWJCJS-VONPKPQNSA-N	594.705	3.052	0	1	KGAF	
O=C1C(=O)N(C[C@H](CO)N[C@@H]2C(=O)N(C3CCCCC3)[C@@H]2/C=C/c2ccccc2)c2ccc(Cl)cc21	169328168	TUOSJCLXBRDGMU-GDQJSGJBSA-N	508.018	3.445	0	1	KGAF	
CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1	169352835	UXIGZRQVLGFTOU-AAIYONIQSA-N	630.852	3.096	0	1	KGAF	
COC(=O)C[C@H]1C(C)(C)[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@]34O[C@]2(O)[C@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	195386239	AOUYWWJPLUTFAB-XSRFCUKPSA-N	586.634	3.396	0	1	KGAF	
CCNC(=O)NCCn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O	204159470	OPMCGYFGAQSGMM-UHFFFAOYSA-N	518.977	3.096	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2cccnc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1	206309805	NBUOOLFOHRYQNL-IOWSJCHKSA-N	579.701	3.324	0	1	KGAF	
COc1ccc(Nc2cc(N3CC[C@H](C(=O)Nc4ccc(C(=O)O)cc4)C3)nn3ccnc23)nc1OC	207412404	FXYKJVVULFHOPS-INIZCTEOSA-N	503.519	3.048	0	1	KGAF	
COC[C@@H](O)Cn1cc(-c2ccc3cnc(Nc4ccc(C(=O)N5CC(OC)C5)cc4OC)cc3c2)cn1	223661424	ZBLMXBHMBBWVKB-QHCPKHFHSA-N	517.586	3.329	0	1	KGAF	
CO[C@@H](C[C@@H]1OC(=O)C[C@H](O)/C=C/CC(=O)[C@H](C)[C@@H](OC)[C@@H]2[CH]O[C@@H](N2)[C@@H]2[CH]O[C@@H](N2)[C@H]2[CH]O[C@H](/C=C\CC[C@@H]1C)N2)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC	255261950	QZWWDAQGNAOXEI-MRHRXTAKSA-N	846.052	3.264	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3nc(O)[nH]c3cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203193	JLGZNGNJJCRVJV-GDNUSQEOSA-N	587.637	3.167	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccccn2)(c2ccc(Cl)cc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292033	VETLEMVBZRRJNK-QVOCDDILSA-N	666.054	3.222	0	1	KGAF	
Cc1nc2ccccn2c(=O)c1CCN1CCC([C@@]2(c3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587295348	SXNZBWSXDQJKTO-DJPOHRBSSA-N	809.844	3.202	0	1	KGAF	
Cc1ccccc1NC(=O)COc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587295978	OXVLBMFRFFVFQT-KJEAIYCPSA-N	699.709	3.137	0	1	KGAF	
Cc1cccc(-c2csc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)n2)c1	587319029	KMTPDERDABJJFP-LUPWXANFSA-N	619.648	3.069	0	1	KGAF	
COc1cc([C@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)ccc1OCC(=O)N[C@@H](C)c1ccco1	961947166	BYHZFZROKGKTPE-FXMIFTJQSA-N	654.720	3.325	0	1	KGAF	
CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]34CNS(=O)(=O)c3ccsc34)nc(Cl)nc21	963914680	JCSVTJURGYPUSE-JOCHJYFZSA-N	517.036	3.426	0	1	KGAF	
COC(=O)[C@@]1(OCCn2cc(CNC(=O)[C@]34CCC(C)(C)C[C@@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	1772583447	NKUOUJSRKHLEBH-KZFVWYNKSA-N	886.141	3.311	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2/C=C\CNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](C)N(C)C1=O	1772589985	DBCWMJXIDHBLSB-BTOAOBMESA-N	536.692	3.480	0	1	KGAF	
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc(Cl)cc1	1772619570	RGQGBLNTPGIYTF-VAXWOWNTSA-N	529.058	3.003	0	1	KGAF	
CC(C)N=c1[nH]c(=NCCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc(F)cc3)n2)[nH]c(=NC(C)C)[nH]1	1857651924	BWXAZEQXJJVYDT-UHFFFAOYSA-N	541.635	3.455	0	1	KGAF	
CC[C@H](C)CC(=O)N[C@H](CC)C(=O)N[C@@H]1CCCNC(=O)[C@H](Cc2c(Br)[nH]c3ccc(O)cc23)NC(=O)C=Cc2coc(n2)[C@H](C)NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C1=O	2356385716	WBJZDQXXOJMOJW-UEASQYHESA-N	980.959	3.359	0	1	KGAF	
COc1cc2cc(c1)NC(=O)C[C@H](O)C(C)=C[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	2356416531	WYCUVDCLEBSROJ-AUWCISTISA-N	500.592	3.228	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356468720	NZSLQDJARYZBJR-JBXUNAHCSA-N	500.684	3.183	0	1	KGAF	
CC(=O)Oc1cc(C=CNC(=O)[C@H](N)Cc2c[nH]c3cc(Br)ccc23)cc(OC(C)=O)c1OC(C)=O	2356531401	XRFDTDNOJHXGBS-HXUWFJFHSA-N	558.385	3.363	0	1	KGAF	
CNC(=N)N[C@@H]1CCC[C@@H]2CC[C@H]([C@H](O)C[C@H](CCc3ccc(O)c(OC4CCNCC4)c3)OC(C)=O)C[C@@H]21	2356686258	YHEXWWWEENOIHG-ICXFHCCQSA-N	544.737	3.467	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccoc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O	2356706494	HQLOFLBDTWVMDC-YXKTVTGNSA-N	671.839	3.180	0	1	KGAF	
C[C@@H](CCC[C@H](CO)COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356830976	JKQSSLFLFNUUNX-VAFJZZJVSA-N	532.740	3.182	0	1	KGAF	
CCC[C@@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H]([C@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)OC(=O)C(C)=CC[C@H](O)[C@H]1C	2356854436	RORCVIYTNLLWHF-JKAAUSQDSA-N	828.061	3.414	0	1	KGAF	
CC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@](C)(OC(=O)c3ccccc3)C[C@@]2(OC(C)=O)C(=O)[C@]2(C)OC[C@]13[C@H](OC(C)=O)C=C[C@@H](C(C)(C)OC(C)=O)[C@@H]23	2356866489	VNPGDSQQFDEFHO-JQLKHXEKSA-N	712.745	3.221	0	1	KGAF	
CN(C)CCCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCCN)c4Cl)cn3C)cn2C)cn1C	3989605	OPDMMXBECKREDC-UHFFFAOYSA-N	700.270	3.401	0	1	KGAF	
O=C(NCCC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCc1ccccc1	4417107	SIWIUEYVXBQAOB-YTCPBCGMSA-N	559.663	3.209	0	1	KGAF	
COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(CO)ccc12	13911487	PGAMLYVKCIXYNX-SANMLTNESA-N	522.579	3.353	0	1	KGAF	
N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(Cc3ccccc3)C(=O)[C@@H]2Cc2ccc3ccccc3c2)C(=O)c2nccs2)C1	26496795	AHUSMYLIXHLALB-NSGJQZOKSA-N	665.820	3.442	0	1	KGAF	
Cc1cccc2c1[C@@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1N2	27207827	BBOVGJPWQAJNJG-JWNDZOGGSA-N	678.793	3.358	0	1	KGAF	
O=C(CN1CCOCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1	28353331	QUAXYWWCJLRJOY-YGKZAACZSA-N	510.081	3.144	0	1	KGAF	
O=C(CC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C[C@@H]2CC[C@H](C1)N2CCO	29038574	FXFOLNQQHHEMOR-TVYALGDOSA-N	536.138	3.500	0	1	KGAF	
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)CN1CCN(c2ccccn2)CC1	40466608	MHUXNRAEYRHPFY-SGUWYUHTSA-N	507.675	3.007	0	1	KGAF	
CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccc(Cl)c1	42888242	DQHRKUJLSSLNKP-JOCHJYFZSA-N	527.906	3.433	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(=O)COC)CC3)cc(-c3ccccc3)n2)CC1	49746338	CRYPHWULNSTENV-LJAQVGFWSA-N	695.814	3.447	0	1	KGAF	
Cc1nc(C(F)(F)F)nc(C)c1C(=O)N1C[C@@H]2CN(CCC3(c4ccccc4)CN(C(=O)[C@H]4CCOC4)C3)C[C@@H]2C1	49756310	GHWDTFLMALBCPA-RJGXRXQPSA-N	571.644	3.323	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)c2ccccc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C	49793876	YACHMUPCSSYXFI-HSGWZQNQSA-N	699.915	3.090	0	1	KGAF	
CCNc1nc(N2CCN(CCNC(=O)c3nccc4ccccc34)CC2)nc2cc(OC)c(OC)cc12	82118982	GPFTXIDMHHTJBU-UHFFFAOYSA-N	515.618	3.179	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCc1ccccc1	82213106	PKUUNAZCWQSBTQ-XPGKHFPBSA-N	529.678	3.289	0	1	KGAF	
CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236894	XYHKZDCCUNJENB-IEXUWNMDSA-N	517.070	3.322	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C	95688660	UCVSNTHCJARTNZ-CUVVAGTFSA-N	573.691	3.366	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95862626	ZHPBAFDTCKOJCY-FHAGJXEFSA-N	571.721	3.470	0	1	KGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1	95886245	NCLXJUWBJLBIJP-ZKGSSEMHSA-N	514.022	3.155	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5[C@@H]6CC[C@@H]5COC6)n4)cc3)cc2)CC1	101366762	MEENXBJHESDXRJ-VSGBNLITSA-N	599.740	3.134	0	1	KGAF	
COc1cccc(-c2nnc(SCCCN3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)c1	103237376	KDBYYTZTZOMCGZ-HHHXNRCGSA-N	571.654	3.303	0	1	KGAF	
COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC	104487236	KJLJUQJBOHNDEZ-SVBPBHIXSA-N	559.663	3.321	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626649	XOMNHWIHNSDGFQ-SVBPBHIXSA-N	575.662	3.287	0	1	KGAF	
CN(C)CCOCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	104962166	GWRRBELYXFGLAE-QFIPXVFZSA-N	541.626	3.224	0	1	KGAF	
CCc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)on1	114182433	SRNCFCHUPFTHJL-SJORKVTESA-N	513.643	3.204	0	1	KGAF	
CC(C)Cc1cc(O)n(-c2ccc(C[C@H](NC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c1O	169716600	KYOULUPWXFRTDN-ZEQRLZLVSA-N	519.598	3.390	0	1	KGAF	
CC(C)C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2)C(=O)N1C	196131033	FEZAMWVWAZSVSX-ZBXLCKSXSA-N	987.253	3.228	0	1	KGAF	
COc1cc(C[C@H]2CO[C@H](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)[C@H]2COC(C)=O)ccc1OC(C)=O	238756375	XIPFDPVFJRXXEM-SKDYSQMKSA-N	774.769	3.201	0	1	KGAF	
C[C@@H]1O[C@H](C[C@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	253708715	VXKCOWQWIMVHEX-JPODCTBOSA-N	841.911	3.454	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H]2[C@H](C)[C@@H](OCN2C(C)C)[C@]1(C)O	253930708	YGJLSGLLHWSGJA-WRKOCKBYSA-N	789.061	3.291	0	1	KGAF	
CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)[C@@H]7O)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32	255271646	ULPFMUNQFBVOCZ-FDXLPDKKSA-N	768.952	3.420	0	1	KGAF	
CCN(CC)CCCn1c(=O)c(=Cc2cc(OC)c(OC)c(OC)c2)s/c1=C1\C(=O)Nc2ccc(Cl)cc21	299809494	SHCMYTDRHCNKAK-VDPXFZSQSA-N	558.100	3.301	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCSC)C(=O)N2	299875988	DWLHALBLKGTDBF-FGCOXFRFSA-N	592.803	3.499	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1	299888143	ZXVGCKYCKWNFKJ-FIOXZMLPSA-N	570.683	3.444	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3cn[nH]c3cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204754	SQWQTQKKIWEFKN-RHAZPMICSA-N	571.638	3.461	0	1	KGAF	
CC(C)Oc1ccc(Br)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281200	AQSOYOJPTXIADI-CVIZDBQZSA-N	659.482	3.187	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccn2-c2cccc(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587282127	LVKCEKWQSDACBH-JQEKMVKZSA-N	666.477	3.190	0	1	KGAF	
Cc1cc(C)c2[nH]c3c(c2c1)CCC[C@@]31Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308197	LEDBUEYKNQKQFE-XIXZPHLOSA-N	629.662	3.226	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4ccccc4OC(=O)[C@H]2[C@H]2CCCc4ccccc42)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587320754	PWWBKEITYFEVRP-KRWIONHFSA-N	708.716	3.447	0	1	KGAF	
COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587374509	KQXSPCAPCHNIBT-LZNRXBQRSA-N	523.947	3.334	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2cccc(C3=NC(C)(C)CO3)c2)cc1	587934206	DPCQXIYXYIPWOM-OGJSZLJDSA-N	760.701	3.451	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC([C@]2(c3cc(F)ccc3F)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)CC1	963227008	ZYDMXVGGDDQXMB-VPYPWEPUSA-N	541.599	3.337	0	1	KGAF	
COC(=O)c1ccc([C@]2(c3cccnc3OC)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cc1	963663553	BTWPBLFXDHFXDB-DRVYDUGISA-N	581.625	3.282	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@](CC2OCCO2)(c2cc(F)cc(F)c2)N1	963686377	KABPMCLMHBGBIK-IALVYGIMSA-N	538.547	3.003	0	1	KGAF	
CN(C)C(=O)c1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)[C@H]2C(=O)Nc1ccc(C(=O)O)cc1	1772600026	GFVYGBMJWOJIDR-LNFHGXOESA-N	600.035	3.494	0	1	KGAF	
CN(CCOCCOCCCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(N)=O)n2)cc1	1857560145	BGKCCQJEDNCIEQ-PGUFJCEWSA-N	886.923	3.235	0	1	KGAF	
COc1ccc(C[C@H](NC(=O)c2cccnc2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1	1857581897	VTVSDXFHFWCXGW-QHCPKHFHSA-N	510.616	3.147	0	1	KGAF	
COc1ccc(Br)c(Cn2cc(-c3ccc(C)c(C(=O)NCCN4CCOCC4)c3)nn2)c1	1857596579	GUKCFHRLBFIFHQ-UHFFFAOYSA-N	514.424	3.135	0	1	KGAF	
CCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CO)NC(=O)[C@H](CC)NC(=O)[C@H](Cc1cc(-c2ccc(C3(C(F)(F)F)N=N3)cc2)no1)C[P@](=O)(O)c1ccccc1	1857621530	SNMQJFHUOZBSDS-MMSKUVHSSA-N	909.897	3.121	0	1	KGAF	
CCC1([C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C2=C3CCC(Cc4ccccc4)=C[C@@H]3C(=O)O2)CCCC1	2356304710	BVSFCLOATBYIHO-VVEDBRRQSA-N	641.787	3.326	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@]1(C(=O)O)C=C1C[C@H](CO)CC[C@]12[C@]12CCCC[C@@H]1CCc1cccc(O)c12	2356427373	XWUGBSYOZXCUHE-SRIVTLAASA-N	921.997	3.376	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2	2356754476	GGHLNLJFKXWCKG-XORNHQRDSA-N	569.655	3.279	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)C=Cc4ccc(O)cc4)O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@@H](O)[C@@H]3OC(=O)C=Cc3ccc(O)cc3)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)ccc1O	2356765845	RNXDQKHOEWIRNH-SWRUOWQTSA-N	998.940	3.063	0	1	KGAF	
CNCO[C@]1(CNCNC[C@H](C)O)Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)c2c1[C@H](C3)[C@@H](c1ccc3c(c1)=CCN=3)C=C2	2356822488	FVYVGKDCLIIPSP-WCIVPCHFSA-N	788.942	3.449	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@@H]2O)[C@H](CCN2C=CNC2)Cc2cc(O)ccc2-4)cc(CCCO)c1O	2356875093	ZZHGTWNPDAMUCY-BMIQUFJRSA-N	604.700	3.470	0	1	KGAF	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1(Br)c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)[C@@H]21	59784750	ZQAZZLLJIFNNLO-QZGNXELUSA-N	570.440	3.293	0	3	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](C(C)C)C2=O)nn1	95601301	FZHZTMRVAKYJBO-SANMLTNESA-N	576.119	3.418	0	3	KGAF	
COc1ccc([C@@H]2C/C(=C3/C(=O)N=c4ccc(Cl)cc4=C3c3ccccc3)NN2C(=O)CCC(=O)O)cc1	104004304	YTADYBAWSAAOTH-ODOJCJTKSA-N	529.980	3.305	0	3	KGAF	
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nccs1	13740111	XTHFEVLNTGTBKU-ACRUOGEOSA-N	514.648	3.409	0	1	KGAF	
COC(=O)C[C@@]1(C(=O)Nc2ccc(-c3ccccc3C(=O)OC)cc2)CC(c2cccc(C(=N)N)c2)=NO1	13799295	KCQKMTHGFMWUGY-MUUNZHRXSA-N	514.538	3.489	0	1	KGAF	
O=C(OC[C@@H](COc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1	14944100	ZMNWXCJLFBVMEJ-GOSISDBHSA-N	623.592	3.021	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)O2)cc1	14951356	IGYIMSLYOKOAJR-NHKHRBQYSA-N	595.718	3.456	0	1	KGAF	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)c(O)c(OC)c2)N1	28249189	OFIXSFIEEBNUCM-JCYRPKCISA-N	545.592	3.101	0	1	KGAF	
COCCOC(=O)N(C)[C@@H]1CCC[C@@H]([C@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1	34801722	RMIHUCKIXBQQLS-LGVFNWMJSA-N	534.631	3.367	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(COC(=O)c2ccccc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49898438	JPTHGURVMYCJBO-JTUVPFNSSA-N	665.832	3.083	0	1	KGAF	
C[C@@H](O)[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc(Cl)cc1	72118861	XXMMGKJZXGOQGD-LAMXGVLKSA-N	540.016	3.381	0	1	KGAF	
CC(=O)c1c(O)c(C(C)=O)c(O)c(C(c2ccccn2)c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)c1O	73313654	RBXAJJRLQKNQMM-UHFFFAOYSA-N	509.467	3.306	0	1	KGAF	
CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN	82166826	AOEAMZHDVZVBEN-WGKNZERSSA-N	541.737	3.312	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC	82213202	KWFZWQHDRASJBF-CBPXPLCBSA-N	502.589	3.239	0	1	KGAF	
COC(=O)/C=C1\C[C@@H](C)[C@@H](C)[C@@H](OC(=O)c2ccccc2)c2cc3c(c4c2[C@@]1(C(=O)C(=O)OC)CO4)OCO3	85936243	YCWBIIJFJQIHOP-QHFMZUDDSA-N	536.533	3.461	0	1	KGAF	
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc(C(N)=O)n4)[C@@H]4OC(C)(C)O[C@H]34)S(C)(=O)=O)c(C3CC3)cc12	95540240	JFCCBRCDCPUAAT-SLXDEKLDSA-N	792.736	3.184	0	1	KGAF	
CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1	101696697	NXWXUDHOUKWAQU-OYRHEFFESA-N	555.701	3.188	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCOCCN(C)C	104944817	UPPXOUWOKJPPLO-IBGZPJMESA-N	614.565	3.426	0	1	KGAF	
CC1CCC(CN(CCN2[C@H]3CC[C@@H]2C[C@H](c2cccc(C(N)=O)c2)C3)C(=O)CS(C)(=O)=O)CC1	117289897	RYQAWCBXJFRWBF-SHJGUWBNSA-N	503.709	3.195	0	1	KGAF	
COC[C@@]12C[C@@H](C(=O)NCc3cccc(Cl)c3F)N(C(=O)Cn3cc(C(C)=O)c4cccnc43)[C@@H]1C2	148345506	SFCSSODZYNNWDR-UZINWLIJSA-N	512.969	3.354	0	1	KGAF	
COc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(S(C)(=O)=O)cc2)CC3)c1	149489054	VTRHEAZKGNTBON-UHFFFAOYSA-N	561.576	3.309	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349270	DMTWTSCIJIGXEM-MWKCHIPRSA-N	762.953	3.003	0	1	KGAF	
COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)c1	165659113	SVRHACVYTISLGX-XLJNKUFUSA-N	648.801	3.212	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	169301057	WPCFURQHDKJTAG-AVWQHHCLSA-N	846.035	3.493	0	1	KGAF	
Nc1nc(O)c2ncn([C@@H]3C=C[C@@H](OC[P@](=O)(O)O[P@](=O)(O)C(Br)(Br)[P@](=O)(O)O[P@](=O)(O)CO[C@H]4C=C[C@H](n5cnc6c(O)nc(N)nc65)C4)C3)c2n1	169301982	XSBMBLMLBMCCAC-KPWCQOOUSA-N	952.237	3.105	0	1	KGAF	
C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	169321162	XPVYVIWUVHFYBC-ADUSHDQVSA-N	551.647	3.495	0	1	KGAF	
CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3OC(=O)c1ccc(OC)cc1)[C@@]13[C@@H](OC)C[C@@H](O)[C@@]4(COC)CN(CC)[C@@H]1[C@@H]2[C@H](OC)[C@@H]34	255280621	XKMWQDYDSIXWDE-GLNVDEGWSA-N	629.791	3.044	0	1	KGAF	
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O	299808728	ZRNXEMIDBIPJDC-XTCXACLRSA-N	825.990	3.222	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	299821757	KSMBSRZMXQIWHU-KOOVRBLHSA-N	835.060	3.340	0	1	KGAF	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c1	586936003	LVXWRFXKJLOMGL-UHFFFAOYSA-N	535.479	3.404	0	1	KGAF	
CCCOc1cc(Cl)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCC	587284618	KZMZFSORJDJGBX-NSBDNBHFSA-N	659.084	3.478	0	1	KGAF	
COC(=O)c1c(-c2ccc(Cl)cc2)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)n(C)c1C	587286998	UGGLQSWLTQEXRA-WKOVGENUSA-N	708.116	3.391	0	1	KGAF	
Cc1cnc2c(c1)c([C@H]1Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)cn2C(=O)OC(C)(C)C	587299743	STULMIBVVVWDOD-PMZIPTTOSA-N	676.675	3.079	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2COc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587308096	QEEXGLMOOFTPMH-XJSBJYOESA-N	628.630	3.216	0	1	KGAF	
CC(C)c1cc([C@]2(C(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1O	587314872	BQEIPCFQZSWTOK-WVTCYKEDSA-N	622.667	3.276	0	1	KGAF	
CCCC/C=C/C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O	653707795	RXGPOENDBQFBNJ-NHXCUYLKSA-N	798.982	3.159	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(c1ccc(C2OCCO2)s1)C(F)(F)F	961948504	HGBNOQLEQMDRQN-VPYPWEPUSA-N	603.619	3.291	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccccc1	962048883	ZFIMWNSMFLMYAX-CKQFGNDBSA-N	621.646	3.001	0	1	KGAF	
Cc1cc(C)n(CCC(=O)N[C@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1	1857570417	YHUNSCXIUSNVEH-HNNXBMFYSA-N	515.973	3.426	0	1	KGAF	
C/C(=C/C=C\C=C\[C@H](C)C(=O)O)NC(=O)C[C@H](O)/C(C)=C\C=C/C=C(C)/C=C/C=C/CCCNC(=O)[C@@H](CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857586904	BQBUUZRTJGMUFE-CBLUWUDLSA-N	744.923	3.279	0	1	KGAF	
COc1cccc(Cn2cc(C(=O)N[C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@H]34)OCO5)nn2)c1	1857650144	UTHDFEMGORCAOX-SUAIOLNFSA-N	628.638	3.495	0	1	KGAF	
CC(=O)O[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C	2356725993	FAKKXRBUOOLIHY-WVGCDORYSA-N	526.626	3.027	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=O)[C@H](OC)[C@H](O[C@@H]2C[C@H]3C[C@H](C)C=CC=CC[C@H]4O[C@@H](C[C@@H]4C)[C@H](O)C[C@H]4OC(=O)[C@@](O)([C@H](OC(=O)CCC)C[C@@H](C2)O3)[C@@H]4O)O[C@H]1C	2356793230	KIWWVCGNBUPTFW-DWHXEEIVSA-N	794.932	3.166	0	1	KGAF	
CC(C)CCC[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)Cc1cc[nH]c1	2356812560	BJXNHRHSWSMIIS-ZIIRMNQLSA-N	721.804	3.145	0	1	KGAF	
C[C@@H](CCC[C@@](C)(O)COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356863804	UTBBBXZUPUXYGZ-QZQHXRSISA-N	532.740	3.325	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)CC1CC1	61947681	AVDIPSCKDLNPDL-XLNZFTOWSA-N	501.649	3.049	0	3	KGAF	
O=C1NCCOC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1	61948360	CHFYSNYKNVURIG-ZQBBXKIRSA-N	510.606	3.411	0	3	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1OC	770178	RMACZRJSFHDYIQ-KWOQKUFVSA-N	559.461	3.409	0	1	KGAF	
Cc1cccc2c1NC(=O)CN([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O	786739	YHTUJPCQUNQCPY-RBISFHTESA-N	520.674	3.209	0	1	KGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCN1CCOCC1	4152419	YFRUHZMCMZPQEJ-VWNXMTODSA-N	532.435	3.397	0	1	KGAF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(=O)n2)C(C)(C)CCC1	27298496	UYNAUQJSZHEPTL-GQBRXIRBSA-N	525.646	3.325	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1	43119137	MPJAXPQVSZDRED-QHCPKHFHSA-N	510.591	3.183	0	1	KGAF	
C[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1N1CCOCC1)c1ccc(NS(C)(=O)=O)c(F)c1	60326836	FNZSGFQIFDARNI-CQSZACIVSA-N	503.518	3.473	0	1	KGAF	
CC[C@H](C)[C@H](N)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1	72118478	JQCURNGGLURUKM-ZXUGCILLSA-N	556.711	3.115	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C(=O)Cc1ccccc1)[C@H](O)C(=O)O)C(C)C)C(=O)N(C)c1ccccn1	72133448	WVFVYHKXJBDHSE-NPTCRHDISA-N	668.832	3.003	0	1	KGAF	
CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	82180856	NZTVCWFZXXQCEQ-RSXGOPAZSA-N	541.737	3.401	0	1	KGAF	
Cc1cccnc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(C)c2c1=O	88345769	QMJYFHMVZOBHFR-UHFFFAOYSA-N	523.338	3.377	0	1	KGAF	
Cc1ccccc1-n1c(Cn2nc(CCC(=O)N3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O	88345912	KTBOUTQURAXFHW-UHFFFAOYSA-N	537.624	3.169	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@H](CO)[C@@H]2O3)c1	95599563	GERXZWRQFCUSQI-HVZNUZIDSA-N	556.612	3.336	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O	95782428	BWKAZYYAMLSJGW-OXYPMYLPSA-N	597.720	3.260	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95826688	RORUMXQAKLPRFW-DVHCVUMVSA-N	635.736	3.176	0	1	KGAF	
C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(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@]3(C)[C@H]21	95910105	RQTXEZTYXQREQG-FLHZBHLPSA-N	620.824	3.121	0	1	KGAF	
COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	104450718	LAPKCASTPUECGI-YTTGMZPUSA-N	649.833	3.203	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)N[C@@H]2CCCCNC2=O)cs1	104940333	GSLOTYIRUHMMOZ-UYAOXDASSA-N	564.668	3.103	0	1	KGAF	
O=C(c1nn([C@H]2CCCN(CCc3ccccc3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112940913	PRANHWURGNZBDG-QFIPXVFZSA-N	520.655	3.189	0	1	KGAF	
CC1CCN(C(=O)[C@H](CCn2nccc2Cl)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1	115170818	HXAHSXQTFSWLMO-INIZCTEOSA-N	508.859	3.421	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	164879593	HLBSBYHMXLDBHX-KAYWLYCHSA-N	661.866	3.060	0	1	KGAF	
COCCOCO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C	169306979	VEPRTCLPNWCXAQ-OSOYACIZSA-N	581.710	3.441	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NCC(F)(F)F)[C@H](C)[C@@H](O)[C@]1(C)O	169307257	IQGVKYIDGRFXCE-NNGMSXMZSA-N	903.083	3.059	0	1	KGAF	
CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(=O)O)N=C(C)[C@H](C(=O)OC)[C@H]1c1cccc(-n2ccnc2)c1	169714435	YMYAWSPTNKLLRZ-IZZNHLLZSA-N	588.617	3.182	0	1	KGAF	
CN1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3Cc3cccc(-c5cnn(C)c5)c3)CC4)n2)CC1	205267947	IEFXGIIDRDRIGF-UHFFFAOYSA-N	563.714	3.155	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)[C@H](C)N)CC1	219427131	WUPOJRLONGGROF-KRWDZBQOSA-N	576.061	3.317	0	1	KGAF	
Nc1nc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cs1	220521468	FBOAHQOHXRMIHN-UHFFFAOYSA-N	529.669	3.346	0	1	KGAF	
CC[C@@H]1C=C(C)[C@@H](O)[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	253706549	RYGZCZJNNREQIG-HMFOXBGGSA-N	793.992	3.054	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[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	255214707	HEDGVSAVGIUCLH-ZXKKMYOJSA-N	806.987	3.031	0	1	KGAF	
COC(=O)CCN1CCN(C(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)CC1	299852894	YYYJSEOICNMDSG-IZZOSUIOSA-N	905.180	3.144	0	1	KGAF	
C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1	299881504	OCXPJVSFNMVJGG-FDJWOJMMSA-N	502.611	3.491	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccnc(OC)c4[nH]3)c2)cc1	586952010	DGSHXIMCONFHCK-MDZDMXLPSA-N	564.624	3.264	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5nn(C)c(C(=O)O)c5I)[nH]c4c3)cc2)CC1	587180650	JAFDSBZKBOCRRZ-UHFFFAOYSA-N	599.433	3.266	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1ccc(C2OCCO2)s1)C(C)C	962048727	XYLLNPHDFLWJMN-WBXFWKJNSA-N	577.703	3.385	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCC([C@@]3(C4C(=O)CCCC4=O)NC[C@H]4CC(=O)N(C)c5cccc3c54)CC2)cc1	963015297	ANWMBTPSNOBINS-PRAQEBQASA-N	549.693	3.283	0	1	KGAF	
CCCCC[C@H](O)C[C@@]1(CCc2ccc(O)c(OC)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963214136	KBUPAZRJKZHADR-NIJOCRIKSA-N	510.635	3.041	0	1	KGAF	
O=C(N[C@H]1CNC[C@@H]1O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1	1772580208	LRYSXEPMNGTMIU-VXKWHMMOSA-N	520.952	3.042	0	1	KGAF	
O=C1CC[C@@H]([C@@H](O)S(=O)(=O)O)NC(=O)C2(CCCCC2)NC(=O)O[C@H](c2cccc(Cl)c2)CCCCCCN1	1772627709	HBDTUQSIMOOGHU-FUDKSRODSA-N	588.123	3.362	0	1	KGAF	
CN1CCN(Cc2ccc(-c3cn4c5c3=CNC(=NCCCCCCCC[C@H](O)CCC4)N=5)cc2)CC1	1772640221	DTHWSLYDAOOPOE-SANMLTNESA-N	504.723	3.105	0	1	KGAF	
CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@H]2C2CC2)C1=O	1857604422	XULAAAMSGNSTKH-NEKDWFFYSA-N	502.571	3.312	0	1	KGAF	
COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1Cc2cn(-c3ccc(F)cn3)nc2C1	1911573947	AGKOQYNRJKKDHE-LBPRGKRZSA-N	528.484	3.304	0	1	KGAF	
Cc1cc(C[C@@H](NC(=O)N2CCC(n3c(O)nc4ncccc43)CC2)C(=O)N[C@@H](Cc2ccncc2)C(=O)N2CCN(c3ccncc3)CC2)cc2c[nH]nc12	1911576803	OIPRTBOJXKHIGX-SAIUNTKASA-N	756.872	3.146	0	1	KGAF	
COc1cc(-c2nc3ccc(C(=N)NC(C)C)cc3[nH]2)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2178320081	FOHQGCHDFMTMCK-AABNTIBMSA-N	654.673	3.024	0	1	KGAF	
CC=CC=CC=CC(=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	2356348745	DUJMJQPOBYAAIO-AXCBIKAISA-N	515.603	3.251	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]24C(=O)O[C@@]5(C)[C@@H]2[C@@H](C[C@@H]34)O[C@@]52C[C@H](C)C(C)(C)O2)C[C@H]1O	2356400386	XXBHLYMBYQEHIT-DZHWCRETSA-N	532.674	3.354	0	1	KGAF	
C[C@]12C[C@@H](OC(=O)C1=O)[C@@H]([C@H]1CC[C@H]3[C@@H]4CC=C5C[C@@H](S(=O)(=O)O)CC(=O)[C@]5(C)[C@H]4CC[C@@]31C)CO2	2356404407	NBURNTZGPJGRCR-AZTQMWRRSA-N	520.644	3.291	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@@H]5C[C@@H](OC(C)=O)[C@]5(C)[C@@](O)(C(C)=O)CC[C@@]65O)C4)C[C@@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O	2356474379	PAABVAWCESRSCC-FWKWFMEISA-N	825.002	3.238	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)C=Cc4ccc(O)cc4)O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@H](O)[C@@H]3OC(=O)C=Cc3ccc(O)cc3)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)ccc1O	2356765847	RNXDQKHOEWIRNH-WJIVNFIJSA-N	998.940	3.063	0	1	KGAF	
CC=C(CCNC)C(=O)O[C@@H]1Cc2c(c([C@H](C3=CCNC(N)=C3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C@H](N)C=C1	2356874630	YXNVRTOJTPKQJF-VKVNFLKKSA-N	769.896	3.155	0	1	KGAF	
CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	787342	REUGMHJIANJZKH-JWQCQUIFSA-N	527.065	3.209	0	1	KGAF	
COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1	1552821	GCOUBMRQKZVBLN-OAQYLSRUSA-N	546.584	3.303	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccccc1N)OCC	4333298	BRAHINUBQFUTNH-ISKFKSNPSA-N	533.562	3.346	0	1	KGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	4417103	IWZLTGAVGFJPHM-NDEVUPSOSA-N	525.646	3.012	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1	26496663	NYAJSMZPXCCMPF-JNMBUGSCSA-N	661.634	3.254	0	1	KGAF	
Cc1cccc(CO)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12	27188913	JKQCAXIOSJLOAB-SPRQWYLLSA-N	618.727	3.444	0	1	KGAF	
CC(C)[C@@H](C(=O)O)N(C)C(=O)[C@H](OCc1ccccc1)[C@@H](O)C[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](C(=O)O)C(C)C	27626801	GJPVONFLVJBXNU-RKJAVHAZSA-N	600.709	3.043	0	1	KGAF	
CO[C@]12CCCC[C@@]1(OC)O[C@H]1[C@H](O2)[C@@H](OCc2ccccc2)[C@H](OCC(=O)O)O[C@@H]1COCC(C)C	27637075	QEHUKKQTQIYBMJ-IHRGHTGTSA-N	524.607	3.114	0	1	KGAF	
CC(=O)Nc1ccc(CN[C@@H]2C[C@@H](N(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	40933976	GXMWJFIHTJCCIL-KMDXXIMOSA-N	533.595	3.151	0	1	KGAF	
CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=N[C@H]2N=C1NC(=O)OCCN1CCOCC1	49710128	KEVRXXIPROHNSG-NDEPHWFRSA-N	540.628	3.440	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@H]3N(Cc3ccc(Cl)cc3)C1=O)N2	53685059	AKUPKUSPTUSPRT-FUHWJXTLSA-N	551.046	3.247	0	1	KGAF	
C[C@@H]1C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C	73196219	UMRFQLWVRFCHER-OXTYCOSGSA-N	574.644	3.089	0	1	KGAF	
COc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc1OC	82197317	LJWLJAYUYWTAOB-NOZRDPDXSA-N	518.614	3.085	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)[C@H]4CCOC[C@H]4CCO)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1	85511498	JCOLCDTYHLMPOT-OPNDOSFBSA-N	696.790	3.368	0	1	KGAF	biogenic,in-vitro
CC1=C(CCC(=O)O)C2=N/C1=C\c1[nH]c(c(C)c1CCC(=O)O)C[C@@H]1N=C(/C=c3\[nH]/c(c(CC(=O)O)c3CCC(=O)O)=C\2)C(CCC(=O)O)=C1C	85552186	QDDLLFZOMVJQEQ-JVTZBYKYSA-N	700.745	3.111	0	1	KGAF	endogenous,in-man
OC[C@@H]1O[C@H](Oc2cc(O)cc([C@@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@H]3c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O	85982693	ZJIBDVBTKQSZQZ-CMCQSSSPSA-N	616.619	3.124	0	1	KGAF	in-man
COc1ccc(S(=O)(=O)N2CC3(CN(Cc4ccncc4)[C@H](CO)c4[nH]c5cc(OC)ccc5c43)C2)cc1	95793788	KBILZCBQCXBYER-RUZDIDTESA-N	534.638	3.072	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95849022	OBYISRQTVLJVSP-LGVUCKNBSA-N	551.688	3.457	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1	95885399	HVUATDLDOVDXQF-PIATZUFCSA-N	518.010	3.196	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621383	NBQYCJKQZZPCHR-XZWHSSHBSA-N	605.688	3.484	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)CC1	104964206	TVXFQYUOHOIHLG-AREMUKBSSA-N	634.734	3.019	0	1	KGAF	
COCCOCCOCC(=O)NCC(C)(C)CNc1nc(NCc2ccco2)c2cc(OC)c(OC)cc2n1	105137067	DODMGPPXZJYEQQ-UHFFFAOYSA-N	545.637	3.086	0	1	KGAF	
C[C@@H](n1nnc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	137926793	MYRBRWOQUUORPI-IQGLISFBSA-N	577.562	3.075	0	1	KGAF	
Cc1ccc(C(=O)N[C@H]2CCN([C@H]3CC[C@@H](N(C)C(C)C)C[C@H]3CS(C)(=O)=O)C2=O)cc1C(F)(F)F	139925652	VQUGRAMPRAKKNU-MXNKGDRCSA-N	531.641	3.267	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	164254852	ITPHVASQGPHCTG-FIRIVFDPSA-N	687.794	3.233	0	1	KGAF	
CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCc1ccccc1Cl	169326879	LJQBIIJYQRCLSH-NSOVKSMOSA-N	645.160	3.480	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)(C)C	169721372	KRISBXWBBVUZGV-PSCLSREOSA-N	810.046	3.119	0	1	KGAF	
C[C@@H]1O[C@H](C)CN2c3c(nc4c(-c5sc(Cl)nc5Cl)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12	202887600	OAYPPYWVGMKPSI-JWMOJKERSA-N	557.803	3.197	0	1	KGAF	
O=c1nc[nH]n1-c1ccc(-c2cnc(N3CCOCC3)c3nc(CCc4ccc5ccccc5n4)cn23)cc1	222038197	JFXPLZRTCPPDDO-UHFFFAOYSA-N	518.581	3.440	0	1	KGAF	
CCCC(=O)[C@@H](C)[C@@H]1C[C@@H]2[C@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4OC(=O)c4ccc(OC)cc4)[C@@H]3OC(C)=O)[C@@H](O)[C@@]12C	299809863	RRPSBWSRMLRXIK-WOGNKGLUSA-N	844.992	3.244	0	1	KGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299873846	AKGHZVGKHMQYGJ-FQQGMQMYSA-N	500.939	3.476	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1	299877339	HBORJXXFCJYCBD-JIMJEQGWSA-N	570.731	3.451	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3SC)C2)c1	299884149	SOEXWJUFGNXUCA-QIGHUWCUSA-N	535.666	3.332	0	1	KGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4nc(-c5nn(Cc6ccccc6F)c6ncccc56)nc(N)c4[nH]3)cc2)CC1	586957186	QXDJHTFFDKIVCU-UHFFFAOYSA-N	626.678	3.054	0	1	KGAF	
COc1ccc([C@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cl	587286779	SMWLDTQFGYCTHE-KQIFFABSSA-N	707.084	3.200	0	1	KGAF	
COc1cccc(-c2nc3ccc(C)cn3c2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587301935	LIJURBZKUVJEFL-SNNXWEQCSA-N	682.682	3.269	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc4ccccc4nc2N2CCCCC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587302899	QWUUGLCZCIFFGA-DPCMOAADSA-N	656.688	3.176	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2csc(Cl)c2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587314968	NKIQWXWWLGIHCV-GKZIPNETSA-N	597.425	3.006	0	1	KGAF	
Cc1cc(C)c([C@@H]2C(=O)OC3(CCCC3)[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c(C)c1	587317411	VDUKHMODEZFGQA-OBSJTWKVSA-N	688.726	3.213	0	1	KGAF	
C[C@@]1(c2ccc(Cc3ccccc3)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317560	KLOJECJXPPLJFD-YHBOIUAFSA-N	632.687	3.464	0	1	KGAF	
Cn1cccc1CN1CCc2sccc2[C@]12C=C[C@@]1(C)C(=C2)CC[C@H]2[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]21F	962399462	QHIXPUVTXSWHIJ-NJMGJYLZSA-N	596.765	3.405	0	1	KGAF	
CC(=O)c1ccc2c(c1)[C@@]1(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962637721	YBDMNEDREWMWSR-NEKDWFFYSA-N	569.636	3.116	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@]2(CCN3C(=O)CC[C@H]3C2)N1C(C)=O	963318009	RXVXPHKJCBOWJY-CLEZCGPISA-N	706.774	3.470	0	1	KGAF	
CC1CCC(n2ncn(-c3ccc(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)c2=O)CC1	1857762311	PEPCUSHKGNXOOK-ILWXKZJZSA-N	532.502	3.125	0	1	KGAF	
COC(=O)C[C@H]1[C@@]2(C)C(=O)[C@@H]3[C@@H](C[C@@]1(C)[C@@H]3OC(C)=O)[C@]1(O)C3=CC(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@@H]21	2356441678	BACFPJKYNKORNP-DWIVUBDFSA-N	526.582	3.307	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	2356515036	XCHARIIIZLLEBL-FSWTXVJSSA-N	664.833	3.093	0	1	KGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)CC3=C4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356562172	PNKTURYHNRSHPZ-YCJAVKKSSA-N	572.651	3.448	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@H](C)COC(=O)c4cccnc4[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]1OC(=O)c1ccccc1)[C@@](C)(O)[C@@]2(O)[C@@H]3OC(=O)c1ccccc1	2356782030	CNEGYLDTSPSHMG-KWOUSOQOSA-N	931.941	3.461	0	1	KGAF	
COc1cccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC	72120591	KJPMZVPLCTZYLD-SANMLTNESA-N	539.640	3.257	0	3	KGAF	
O=S1(=O)c2ccc(Br)cc2OC[C@@H](c2ccccc2)N1Cc1cn(CCC2OCCO2)nn1	96020687	TWSSATPWECTOIZ-IBGZPJMESA-N	535.420	3.128	0	3	KGAF	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1	755811	LNRBOTLRQYRLKK-VSGBNLITSA-N	561.082	3.405	0	1	KGAF	
COc1ccc(CCN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1OC	768202	XEEANGIVOJQYNY-HHHXNRCGSA-N	579.694	3.472	0	1	KGAF	
CC(=N)N1CCCN(c2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)cc2)CC1	2006032	XYDKLCGZUGKCJO-UHFFFAOYSA-N	536.658	3.054	0	1	KGAF	in-vivo
CCOc1ccc(OCC(=O)O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C	3993753	NQNOSUGXDKSHRE-DWACAAAGSA-N	641.114	3.487	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)[C@@H](C)Oc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC	13782858	XLJAXHKXAQXROY-QGZVFWFLSA-N	509.607	3.477	0	1	KGAF	
C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H](O)[C@H](O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1	26824586	DKQJLZSTNWVSBB-RANUMCTHSA-N	511.681	3.042	0	1	KGAF	
CC[C@H](CC(=O)O)N(C(=O)C(=O)O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1	26843371	FSLOOOOENSTQRF-GGAORHGYSA-N	673.716	3.261	0	1	KGAF	
CN(C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	27865921	XMOCVPSWQDPRQG-KAYWLYCHSA-N	546.115	3.497	0	1	KGAF	
O=C(O)CC[C@H](NC(=O)c1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1)C(=O)O	31870754	XVAXMBMHVWFMKJ-AWEZNQCLSA-N	506.393	3.138	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](c2c[nH]c3ccccc3c2=O)NC1=O	36338734	PTHPLNHMLCUQHG-XKELZNELSA-N	607.752	3.025	0	1	KGAF	
COC(=O)[C@H](NC(=O)[C@H]1[C@H](NC(=O)Nc2cccc(SC)c2)CCN1C(=O)CC(C)(C)C)C(C)C	36353086	SZOOALJYUIFLMY-HMXCVIKNSA-N	506.669	3.250	0	1	KGAF	biogenic
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(C)(F)F)cc2Cl)cc1	49832196	DGGZVTOTLFJBFE-SJSRKZJXSA-N	500.966	3.180	0	1	KGAF	
CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(C(=O)[C@H](C)N)[C@H]1Nc1ccccc12	72173496	XYQMZTSBALNSFP-JTDSMBMQSA-N	540.661	3.141	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C(=O)c3ccco3)C2)c1	82214026	FOKGZLLHYVKVQC-DHIUTWEWSA-N	508.571	3.464	0	1	KGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)c1	95810125	FDNFSMLPNGTWPB-IXFSTUDKSA-N	545.683	3.360	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O	95848536	LWKACWSSJQZAMU-UYXZNNOOSA-N	582.654	3.164	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)S(C)(=O)=O	95872822	WFOXSFCEMNKJBZ-AXHZCLLHSA-N	513.660	3.095	0	1	KGAF	
COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95892818	QTFAPORQFWHYLC-ZTNFWEORSA-N	508.980	3.085	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C	95918578	OKWFLKIFQAURIN-GRQDMOLPSA-N	651.808	3.225	0	1	KGAF	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CCCCNC(=O)OCc1ccccc1	96130853	GPFVOPSFMYGAFL-WJKMXKTFSA-N	827.936	3.439	0	1	KGAF	
CC[C@@H](C)CNC(=O)[C@@H](Cc1ccccc1)NC[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O	96178930	JJCHUSVSNFOQEZ-HLEGKGAGSA-N	791.010	3.266	0	1	KGAF	
COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104450634	RSHSPFZTKPGRJU-WJOKGBTCSA-N	620.791	3.451	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548327	YXYXCHWJAAYWFX-DQEYMECFSA-N	541.645	3.423	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1	104610232	ZXVGCKYCKWNFKJ-ZWJMQTERSA-N	570.683	3.444	0	1	KGAF	
O=C(O)COc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)[C@H](O)CO4)CC2)ccc1Br	115368363	PBYSDJPXQGOXIM-OAQYLSRUSA-N	518.404	3.346	0	1	KGAF	
COc1ccc(CNC2CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)c(OC)c1	141111952	RWZGNJHJCXMOPV-YIXXDRMTSA-N	560.736	3.359	0	1	KGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(N3CCSCC3)CC2)C1	149000451	LQOWULNLASVYJL-UHFFFAOYSA-N	508.614	3.221	0	1	KGAF	
CCOCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	169305198	GMTAZIDCGCRSHZ-QOCQIACQSA-N	525.646	3.050	0	1	KGAF	
CC(C)[C@@H](NC(=O)CN(Cc1ccccc1)CC(O)CN(CC(=O)N[C@@H](C(=O)NC(C)(C)C)C(C)C)Cc1ccccc1)C(=O)NC(C)(C)C	169331439	IIFHUAQGFDZXJL-VSJLXWSYSA-N	694.962	3.463	0	1	KGAF	
CN1CCN(Cc2ccc(-c3cnc(N4CCO[C@@H](Cn5nnc6ncc(-c7ccc(F)c(C#N)c7)nc65)C4)nc3)cc2F)CC1	210749754	OWXMGTSTXSQSDS-AREMUKBSSA-N	623.672	3.148	0	1	KGAF	
CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(CC/C(C)=C/[C@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2	255201105	BVWWWQRIGQHVCP-HQEWZGQUSA-N	632.703	3.342	0	1	KGAF	
CO[P@@](=O)(O)O[C@@H]1[C@H]2O[C@@H]([C@@H](C)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@H]3[C@H]([C@H]12)[C@@H](O)[C@@H](O)[C@H]1[C@@H](O)[C@H](O)CC[C@]31C	255220496	IXYFKNMVPLGFIR-CLBZNQKCSA-N	574.692	3.356	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	299886192	WTZSNXJTILQGJJ-GHPAMLPFSA-N	730.973	3.134	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(N)(=O)=O)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586910570	INKLYETYFFRADM-MFIIYIIFSA-N	647.835	3.115	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Br)cc(C(=O)O)c2[nH]1	587039825	FLRAPOCFEGONDT-VERUCKTNSA-N	567.510	3.036	0	1	KGAF	
CCOC(=O)Cc1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1	587139957	UDKYMJRZLKSXAF-UHFFFAOYSA-N	526.384	3.258	0	1	KGAF	
COc1ccc(Cl)cc1[C@]1(CC(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287205	WJNQFERXDMUFMV-ZKMUMBDFSA-N	643.085	3.500	0	1	KGAF	
CC(C)c1cc([C@@]2(C(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1O	587314870	BQEIPCFQZSWTOK-HJSWHDQHSA-N	622.667	3.276	0	1	KGAF	
COc1cc2c3c(c1)O[C@@]1(c4sc(Cl)cc4S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1)[C@@H](C2)C3=O	587452848	PVFOKTYBCNOYQI-RNXZCGPXSA-N	531.999	3.089	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CCC[C@H](C(F)(F)F)C2	961792819	ZWODXRQZSCUOSC-RZOLNQLPSA-N	517.548	3.326	0	1	KGAF	
CNc1ncc([C@@]2(C(C)(C)C)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)s1	961957470	ZZKJCUJIMPLTOS-SBZVUBOMSA-N	549.697	3.166	0	1	KGAF	
Cn1cccc1CN1CCc2sccc2[C@]12C=C[C@@]1(C)C(=C2)CC[C@H]2[C@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]21F	962399461	QHIXPUVTXSWHIJ-HVVPPRFSSA-N	596.765	3.405	0	1	KGAF	
COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12	962693630	AQSRBLSUMSKBIZ-KKSFZXQISA-N	513.831	3.258	0	1	KGAF	
O=C(O)C1=CN(c2ccc(F)cc2)c2cc(Cl)c(F)cc2[C@@]12c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963226928	YOYIRVRWRAIEEG-CLHVYKLBSA-N	551.937	3.463	0	1	KGAF	
CCOC(=O)C1=C(N)OC2=C([C@@H]1c1cccnc1)[C@]1(C[C@@H](C)C2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21	963491968	OLMODLPLTFIISY-PZYYZUMNSA-N	505.571	3.121	0	1	KGAF	
CN1CCN(c2cccc(Br)c2[C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)CC1	963670378	ZMHUVUWRYAOPQM-MPYJOUPCSA-N	593.522	3.404	0	1	KGAF	
CC(C)(C)COC(=O)C(C)(C)N[P@](=O)(OC[C@H]1O[C@@H](c2cnc3c(=N)nc[nH]n23)[C@](C)(F)[C@@H]1O)Oc1ccccc1	1772573684	FPJGDJQNDZWPPP-IUPPNOMVSA-N	594.581	3.227	0	1	KGAF	
COC(=O)N1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1	1772624571	GABPVWBEEHKCIZ-UHFFFAOYSA-N	505.579	3.445	0	1	KGAF	
COc1cc(C[C@@H]2CO[C@H](c3cc(OC)c(O[C@H](CO)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@H]2CO)ccc1O	2356468184	SXNFVPYRZNNKOI-PLWGJCAMSA-N	586.634	3.144	0	1	KGAF	
COc1ccc(-c2oc3c(c2CC(=O)NCc2nc(=N)[nH][nH]2)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@@H](C)C3)cc1	2356766888	GTCGDOBZECSPTR-FZPQWHJUSA-N	622.034	3.404	0	1	KGAF	
CNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OCCO)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2c(c1)=CCN=2)C3	2356860151	UCHYICNFFGALHV-ZFFWJAEUSA-N	736.862	3.281	0	1	KGAF	
CS(=O)(=O)c1ccc(CN2CCN3C(C(=O)Nc4cccc(C(F)(F)F)c4)=COC3=NC2=O)cc1	205227176	CDFHYZHOIVMVQY-UHFFFAOYSA-N	508.478	3.213	0	3	KGAF	
COc1ccc2c(c1)N/C(=C1/N=c3ccccc3=C1CCN1C(=O)c3ccccc3C1=O)[C@]2(O)CCN1C(=O)c2ccccc2C1=O	205718577	DKHRMNGCTXPSFP-KHVOPGCOSA-N	624.653	3.377	0	3	KGAF	
COc1ccc(CN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1	758413	XJXNSFQXKMUZPE-IZLXSDGUSA-N	576.694	3.347	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4360724	DKFRARLANWCLQD-FQLXRVMXSA-N	701.887	3.073	0	1	KGAF	
CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(F)(F)F	6023750	BIDHEVOACWBNGV-NRFANRHFSA-N	526.493	3.447	0	1	KGAF	
COc1cccc(-c2cncc([C@@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1	13803175	BNRNDWNDFOMWFM-ATIYNZHBSA-N	522.646	3.408	0	1	KGAF	
N=C(c1ccc(CN2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2=O)cc1)N1CCCC1	26174388	NIBCKROGHPDMBC-UHFFFAOYSA-N	500.024	3.276	0	1	KGAF	
NC(=O)CC[C@@H](NC(=O)Cc1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29564912	JRPZUJBBTQFMSA-LOYHVIPDSA-N	592.700	3.028	0	1	KGAF	
COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1	38147138	IOOKOVSIRAEBPQ-DOMIEJOPSA-N	550.700	3.109	0	1	KGAF	
OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O	49055087	OBIGJKQYTBWBCG-HUBRGWSESA-N	515.595	3.354	0	1	KGAF	
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCC/C=C/CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1	49889374	FENJNYGTDNNDLH-DHGZEIAHSA-N	750.938	3.169	0	1	KGAF	
CC(=O)OC[C@]12C[C@H]3O[C@]4(O)[C@@H](O[C@H](C)C[C@@]45N=C(N)CS5)O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12CO	49932149	FJPQTBPSHOQCML-WHRUQXEZSA-N	660.830	3.052	0	1	KGAF	
Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12	84616501	DGHBTCQWEPIPBD-UHFFFAOYSA-N	682.870	3.096	0	1	KGAF	
O=C(O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[nH]3)c2)cc(C(=O)N2COC[C@@H]2c2ccccc2)c1	84669773	RFUQWTUPGXAUIY-JBOQNHBVSA-N	661.675	3.077	0	1	KGAF	
CC(=O)OC/C1=C\[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)/C(OC(C)=O)=C(\C)[C@@H](OC(C)=O)C[C@@H]1O)C2(C)C	85540122	PWYWKQLSVHAYNO-KGEPRWODSA-N	636.691	3.167	0	1	KGAF	biogenic,in-vitro
Cc1ccccc1-n1c(Cn2nc(/C=C/C(=O)N3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O	88345889	WZEIBYHOKZVUHU-ZHACJKMWSA-N	535.608	3.250	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@](C)(Cc1ccccc1)NC(=O)OC(C)(C)C	95614371	ASEFDWGOBWNUTF-TTYCOFQUSA-N	826.045	3.482	0	1	KGAF	
COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95703460	QTNBYNGHMARMRP-PBDKAQRYSA-N	532.703	3.489	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)O2	95754957	FKZLNMHMENBKSO-OUDXUNEISA-N	540.661	3.196	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O3)cc1	95773055	HJQIIGSKSQOFKI-RLSLOFABSA-N	546.690	3.066	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95847435	BAMNGKQCGRVHPF-XHNVNVPESA-N	594.130	3.246	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O	95860350	ZHPBAFDTCKOJCY-RNHFSVANSA-N	571.721	3.470	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(C)(=O)=O)CC1	95868553	WRKDAOTYWXTTNR-NRFANRHFSA-N	516.595	3.190	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95901731	JTKPUOMASGTZAW-BOYVHMQCSA-N	505.546	3.103	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccccn4)O[C@@H](CO)[C@H]2O3)cc1	95901898	FWDZHOQSJMEDFJ-RESCMLIYSA-N	518.570	3.435	0	1	KGAF	
COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F	96284107	BNFJJDOJXXRZDV-FWEZKHIVSA-N	565.630	3.381	0	1	KGAF	
NCCCCCCNC(=O)N1CCN(C(=O)O[C@H]2CCC[C@@H](OC(=O)N3CCN(C(=O)NCCCCCCN)CC3)CCC2)CC1	100865753	ZPNVTYJHZVDAFR-QVYRIUEQSA-N	652.882	3.044	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CN(C(=O)OCC3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103261844	UMVVPWCKXOKAFV-UNMANBMVSA-N	610.674	3.022	0	1	KGAF	
O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccc(O)cc1	104365185	XTJIQLPOHQLMNY-PUUVEUEGSA-N	567.086	3.225	0	1	KGAF	
O=C(NCCC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCc1ccccc1	104526955	DVBMPLXKBLZJGC-PUHABZHSSA-N	551.684	3.342	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621356	JDCLRNIXIUNFBA-FQLXRVMXSA-N	605.688	3.484	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104633225	PWZZTRDDKFQNBV-NSOVKSMOSA-N	547.627	3.452	0	1	KGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC[C@H](c5nc(C)no5)C4)nc3n2)cc1CO	139441516	VAUZNTRWZKHESZ-PXNSSMCTSA-N	531.617	3.493	0	1	KGAF	
Cc1cc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc2C(N)=O)nn1C	143470216	BMODIQWGXKQHGR-UHFFFAOYSA-N	544.591	3.385	0	1	KGAF	
CNC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1OC(C)=O	165713278	HYOMTNPQTWGEHI-KKPOPCGDSA-N	533.577	3.279	0	1	KGAF	
CC(=O)N1CCN(CCCCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1	168401227	QZRKIRKRRQSZNT-UEQSERJNSA-N	543.506	3.277	0	1	KGAF	
CO[C@]12O[C@H]3C[C@@]4(C)C(=C[C@@H]3O[C@@H](O[C@@H](C)[C@@H]1O)[C@@H]2O)CC[C@@H]1[C@@H]4CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O	169373503	MPNWICWZBYJUOX-ZVHHCCDASA-N	558.668	3.004	0	1	KGAF	
CCC(CC)[C@@H]1[C@H](C(=O)c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1	169694821	FRUGYWQPFGZXNP-DNQXCXABSA-N	503.555	3.283	0	1	KGAF	
Cc1ccc(-n2nc(C3CCN(C4CN(C(=O)NC(C)C)C4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1	204761316	HNPTZXAPBVVGQJ-UHFFFAOYSA-N	541.660	3.457	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1/C=C/C2=C3CC(=O)O[C@H](C4=C[C@@H](O)OC4=O)[C@@]3(C)CC[C@H]2[C@@]2(C)C(=O)C[C@]1(C)[C@H]2CC(=O)OC	238785037	HXTKFJBABZHYFS-HSXYSTOZSA-N	582.646	3.429	0	1	KGAF	
C[C@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@@]6(C)[C@@H]5CC[C@@]34C)N2C1	257442611	IDGKMGZVTKHZDA-HBWNYZILSA-N	559.788	3.479	0	1	KGAF	endogenous,in-man
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7nc(Br)c[nH]c-7n6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586913661	ZYYIMFVNMWGUED-CTQHIIAQSA-N	617.541	3.464	0	1	KGAF	
Cc1ccc2c3c(c(CCCC[C@@H]4NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]5CCCN5C4=O)c([C@@H]4CO4)nc13)-c1ccccc1C2=O	587095933	DAQKSSIALHCGKE-SURISGSSSA-N	637.737	3.038	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(C)c(C)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129132	UIGNGWHAJLTAPT-ORYMTKCHSA-N	865.867	3.322	0	1	KGAF	
C[C@H]1CCC[C@@H](C)N1C(=O)Cn1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587298647	BNXOEGRUXJNKFR-UVCKQWAOSA-N	714.768	3.381	0	1	KGAF	
CCOC(=O)/C=C/c1cc([C@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C	587299441	TYJLFXQDEDJBPL-MZQKKSHWSA-N	713.736	3.063	0	1	KGAF	
O=C(O)[C@@H]1C[C@]2(CCN1C(=O)OCC1c3ccccc3-c3ccccc31)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@@H]2[C@@H](c1ccc(O)cc1)O3	587303947	FUBMPBCXUSWART-KYMQGQLZSA-N	781.767	3.133	0	1	KGAF	
COC(=O)c1ccc(-c2ccccc2[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587305429	FCBVDVWQWAYGAI-VXUDEVRBSA-N	670.667	3.265	0	1	KGAF	
Cn1cccc1CN1CCc2sccc2[C@]1(C)Cn1ncc(N2CCOCC2)c(Br)c1=O	962375136	RPORVLASCAYAIJ-QHCPKHFHSA-N	518.481	3.216	0	1	KGAF	
CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(S(C)(=O)=O)c4)c(F)c3)c2)cn1	1772574202	PUIRVUACMIPMBX-XMMPIXPASA-N	523.590	3.220	0	1	KGAF	
COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1	1857574044	SHFRGMSDEQYUHG-JHVJFLLYSA-N	649.013	3.348	0	1	KGAF	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C)N1C(=O)CN(C)CCN(C)CC(=O)N1[C@H](C(=O)OC)Cc2c([nH]c3ccccc23)[C@H]1C	1857751483	UNZGOCLPBDIPOV-NCQDULDFSA-N	656.784	3.188	0	1	KGAF	
O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3c2OCCO3)CC1	1857769216	ZMKYGECKCHAFQG-QFIPXVFZSA-N	508.644	3.371	0	1	KGAF	
CO[C@@H]1CC[C@@H](O)c2c1oc1c3c4c(c(O)c1c2=O)-c1c(c(Cl)c2cc(C)n(N)c(=O)c2c1O)C[C@@H]4OCO3	2356604363	TXIOMJATGBQNLX-UPJWGTAASA-N	554.939	3.340	0	1	KGAF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN=c3c(=O)ccc3=O)cc1Br)[C@H]2O	2356669560	HAHYHNAVHHOLKJ-RSXGOPAZSA-N	825.099	3.189	0	1	KGAF	
COc1cccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)c1OC	72138137	HQHDDJQEPOBKDA-FQEVSTJZSA-N	565.652	3.166	0	3	KGAF	
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	95862734	WDJUZGPOPHTGOT-PPLWJFRXSA-N	764.950	3.247	0	3	KGAF	in-man
O=C(NC1=N[C@@]2(C=C3CCCC[C@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)CN1CC1CC1)c1ccccc1	203471660	PBESDNCOENTTAH-FUFSCUOVSA-N	510.598	3.020	0	3	KGAF	
CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	787083	FNGLKFFHPASFIN-ZEQRLZLVSA-N	527.065	3.209	0	1	KGAF	
O=C(c1ccc(C2=NCCCN2)cc1)N1CCN(S(=O)(=O)c2ccc3cc(Br)ccc3c2)CC1	26178537	ZUNJSFCKYIGUOQ-UHFFFAOYSA-N	541.471	3.489	0	1	KGAF	
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(C(=O)O)c2)c(I)c1)C(=O)O	27620017	NEQNNMIRPRDTGX-LBPRGKRZSA-N	569.089	3.046	0	1	KGAF	
OC[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5c(Cl)cccc5Cl)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O	49785450	IHSLGCIQSKBSQC-VBHAUSMQSA-N	569.449	3.402	0	1	KGAF	
CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O	64532134	JRNVXXWCJAJTSN-KDBSYOKJSA-N	514.600	3.068	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CP(=O)(OCC)OCC)C1	82200135	QPFWPSXRXNXZDW-XUVXKRRUSA-N	533.603	3.164	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)C(=O)c1ccccc1	82209481	XKBCVGUBPGOTJX-PVHODMMVSA-N	521.658	3.175	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCCSC)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82219780	GYJAHYPWOSBOEC-XPWALMASSA-N	505.681	3.443	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95771283	ZSEYPCRPEDKTKW-GGLGADRISA-N	697.902	3.399	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O	95847692	ISYFMJXYMJMUKD-KCYKTTMJSA-N	550.077	3.229	0	1	KGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3sc(CN4CCN(C)CC4)cc3n2)cc1	101306860	QYBNTJVELFYLOM-PMACEKPBSA-N	507.664	3.225	0	1	KGAF	
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	101669075	PIUDCIPLFBTYSP-MYEZLELZSA-N	596.721	3.241	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCOCCN2CCNCC2)cs1	104934330	ZIDHXKPPHMUJGK-DEOSSOPVSA-N	552.697	3.015	0	1	KGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCOCCN3CCNCC3)co2)cc1	104948865	SUPRNNARWICGOP-SANMLTNESA-N	542.677	3.370	0	1	KGAF	
O=C(CNc1cnnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@](O)(c3cncs3)CC2)C1	149179061	IORZUVCRKWVVDT-CIEDQVTBSA-N	506.554	3.148	0	1	KGAF	
N=C(N)c1ccc(S(=O)(=O)NCC2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCC5CCNCC5)CC4)CCC3)CC2)cc1	150347327	YTRWMGINMAOFJH-WXUXXXNLSA-N	732.949	3.042	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	150597228	SFUGSXPFEQWGAS-QNBZCSHPSA-N	721.899	3.346	0	1	KGAF	
COC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC	253752321	KTXGACXSTRPXFW-RUJNFHRZSA-N	981.943	3.361	0	1	KGAF	
CCCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1	261108245	HSKPWLBWANOLQJ-XUTJKUGGSA-N	546.694	3.067	0	1	KGAF	
CCN(CC)CCSCc1c(O)ccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC	299836840	NWHHOGYAUZMZAO-MHZLTWQESA-N	509.628	3.360	0	1	KGAF	
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O	299863200	OURUSCSRIFGGEV-QGYMOPKUSA-N	794.014	3.453	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1	299877341	HBORJXXFCJYCBD-TWJOJJKGSA-N	570.731	3.451	0	1	KGAF	
COc1ccc(CCCC(=O)N[C@@H]2CCN(c3nc(N[C@H]4CCCCNC4=O)c4cc(OC)c(OC)cc4n3)C2)cc1	299887391	YTTOWOLSLBRKES-QPPBQGQZSA-N	576.698	3.454	0	1	KGAF	
CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cc(O)cc(F)c2)C(=O)N2CCC[C@@H](N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N2CCCCO2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O	473197646	CFLBTKFHBBDVKC-HIYRMAGMSA-N	868.013	3.023	0	1	KGAF	
O=C(c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1)N1CCN(CCO)CC1	586955099	UBWPAWJBHORWBR-UHFFFAOYSA-N	547.681	3.035	0	1	KGAF	
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccnc(N)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	586998877	QYOZGUZVDDLDCL-QSMFRWBDSA-N	636.459	3.276	0	1	KGAF	
CC(C)[C@@]1(c2cccc(Br)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282219	MRUUFDSRSDBQGT-YQEJNGIQSA-N	643.483	3.210	0	1	KGAF	
CCCCCC[C@]1(CCC)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587309498	CLFNNXIPJCNFNO-YQEJNGIQSA-N	572.651	3.405	0	1	KGAF	
C[C@]1(c2ccc3c(c2)-c2ccccc2C3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311945	XTZASZLOQSWUOS-NVGCTPTOSA-N	624.642	3.383	0	1	KGAF	
CC1(c2ccccc2)CCC2(CC1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587314498	ZXJVSNQRSXMJNU-KDFJVKOZSA-N	604.652	3.167	0	1	KGAF	
Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)no1	587372600	FOMFDOBRQUIRSG-GYGTVUFYSA-N	563.563	3.724	0	1	KGAF	
CCN1C[C@]2(OC)CC[C@H](OC)[C@]34[C@H]2[C@@H](OC)[C@H]([C@@H]13)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@H]1[C@H]2[C@@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963528938	VJGSDEKAADRQOV-JDVHVOSPSA-N	790.951	3.415	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H](C)[C@]2(O)[C@@H]3NC(=O)C[C@]3(C)[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@H](C)[C@@H]1O[C@@H]1C[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1O	2356367479	FGFVPYSTRAPSCT-NHBBWNEKSA-N	705.930	3.241	0	1	KGAF	
CCC(=O)O[C@H](C)[C@@]1(O)CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)CC(C)C)[C@@]21C	2356372479	FUFURRIPRCIVGJ-GUJNVRTHSA-N	524.695	3.260	0	1	KGAF	
CN[C@H](C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C	2356437196	KMULXIYSBJRYMS-GCFVYEKYSA-N	573.823	3.086	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(=NCC)[nH]c1	2356446146	ZNXHHRGWZDTWCM-LXFBAYGMSA-N	508.571	3.444	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc(n2)[C@@H]2C[C@@]3(OC)[C@H](NC(=O)N3C)N2C(=O)c2csc1n2	2356594721	ZMCZEOONQQHJQK-KBUYSTHBSA-N	628.737	3.129	0	1	KGAF	
CCOC(=O)C1=C2C=C[C@@H]3C(=C2c2c(cc4c(c2OC)C[C@@H](C(C)(C)O)O4)O1)CCC(=O)[C@H]3c1ccc2c(c1)=CCN=2	2356873379	ZEMNLQQPUDHSRU-KEFSCGHKSA-N	567.638	3.479	0	1	KGAF	
CCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2	95599338	PKRGNASLAYQWBM-UVDDSOTQSA-N	577.634	3.349	0	3	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc4ccccc4cc3NC(=O)[C@H]2C(C)C)cc1	787057	YFBGOIWKHLSLML-VSGBNLITSA-N	544.652	3.457	0	1	KGAF	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)c1	6924643	KHGREMDWPFRYSR-HSZRJFAPSA-N	553.641	3.297	0	1	KGAF	
COc1ccc([C@H]2Oc3ccc4cc3[C@H]2C(=O)N2CCCCNCCCN[C@H]4CC(=O)NCCC2)cc1	13370465	INJJYAJWOISOND-HNPKZYAISA-N	506.647	3.055	0	1	KGAF	biogenic
Cn1nnc(Cc2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1	13477161	FGHKCRNDQSRICR-UHFFFAOYSA-N	502.598	3.089	0	1	KGAF	
O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)OCC2CCCCC2)c(O)c1)c1ccc(O)cc1	14944173	RYJIUYPHHDCWNM-YIXXDRMTSA-N	618.639	3.404	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc(C(=N)N)c1)C(=O)c1nc2ccccc2s1	14954554	ITGDBUIAXWXUNV-CYXNTTPDSA-N	582.730	3.312	0	1	KGAF	
O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc4ccccc34)ncnc21)c1cccc(Cl)c1	26187365	NTACAHYKGSHJIZ-XABBOIKWSA-N	544.999	3.294	0	1	KGAF	
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H](CC(=O)Nc2ccc(Br)cn2)NC(=O)c2cccnc2)cc1	28376722	JGVJWFRYFIRDTL-QFIPXVFZSA-N	623.489	3.319	0	1	KGAF	
Cn1cccc1/C=C/c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)cc1	28864519	PSCCYNDJGZDYOT-DHZHZOJOSA-N	583.693	3.439	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1	36216320	VCTWEJIUVCJXEY-OWHBQTKESA-N	613.759	3.262	0	1	KGAF	in-vivo
CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1Cl	42876368	DJNOSUSXPUIIRD-JOCHJYFZSA-N	527.906	3.433	0	1	KGAF	
CC[C@H](C)[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC1=O	73166162	AHLASMIVHIZXPP-RCUSWNFXSA-N	550.744	3.389	0	1	KGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	82166223	ICQXOJDBELXGIV-VYCLJVNGSA-N	520.674	3.254	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC1=O	95540210	OUZJUIMRRGWNSG-IAZXQVDXSA-N	832.100	3.330	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95832569	VCXGROJQVVTXEO-RRQZXNHTSA-N	581.135	3.340	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@@H]32)cc1	95885465	GFCPJFACKGWXQD-CVKIWWORSA-N	557.496	3.306	0	1	KGAF	
CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO	95898989	NYUANTAUILYKHE-FIKGOQFSSA-N	503.562	3.456	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1	95901333	XQIKAWRGYKBNCI-IXQFDHPPSA-N	540.613	3.370	0	1	KGAF	
C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4[C@](C)(CO)C(=O)CC[C@@]45C[C@@]35CC[C@]12C	96086296	KIGVCZYFPXRACV-WRPPEDOYSA-N	506.724	3.457	0	1	KGAF	in-vitro
CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)[C@H](c1ccc(F)c(F)c1)N1CCN([35S](C)(=O)=O)CC1=O	101273875	RATQHHUOBPYUKD-XIRMUHEQSA-N	625.612	3.009	0	1	KGAF	
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	103293798	ZIKZPLSIAVHITA-GBCWXVSRSA-N	532.586	3.210	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H](O)CC)cc21	104399737	OSYBBXCORGEVLX-PZUNEJSGSA-N	620.813	3.498	0	1	KGAF	
Cc1cccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCN(C(=O)NS(=O)(=O)c2cccc(C)c2)CC3)c1	117616230	QYDIIYZRQYVDFH-UHFFFAOYSA-N	556.666	3.313	0	1	KGAF	
CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1	169361470	VYBDPVQMILRSMK-AYASFNNFSA-N	560.713	3.092	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@]3(O)[C@]45CCN4CC=C[C@](CC)([C@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2)C1	255204238	CTODJDOCNIIUTR-KHBWTDKBSA-N	826.988	3.311	0	1	KGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)cc2[nH]1	586934482	CHVYLTXGSOQSPL-OAHLLOKOSA-N	506.831	3.433	0	1	KGAF	
O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1	587156348	MIRNAEHYHJEYJL-UHFFFAOYSA-N	516.576	3.191	0	1	KGAF	
COCOc1ccccc1[C@]1(c2ccccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283652	DKOLSROQFOPIEM-CBECFOCPSA-N	693.101	3.476	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@@H](COc2ncc(Br)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1	587287392	UKTMBRUPMNYTOJ-TXQCMHFVSA-N	801.640	3.431	0	1	KGAF	
Cn1c(C(F)(F)F)cc(C(F)(F)F)c1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289160	NDQNZMCDNNMBCW-GRRUJBSASA-N	675.531	3.187	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc4cc5c(cc4nc2Cl)CCC5)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290657	KIYJGLXWSJEZRU-NZWDZGGHSA-N	648.064	3.328	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC2(CCCC[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)CC1	587301492	IIHPBWVMVWIPSI-XGUHTAOZSA-N	683.751	3.226	0	1	KGAF	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1	587789783	AQBORSNFYYGAAG-NYHFZMIOSA-N	544.425	3.498	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1	587843729	KDFNGXZWYFAWLM-FUEHQLCJSA-N	545.434	3.402	0	1	KGAF	
CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)C(F)(F)CN1Cc1ccccc1	963238328	YEVHBZCKUFXZEF-YDXRHMNESA-N	567.589	3.291	0	1	KGAF	
CCOC(=O)[C@@H](N)CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1	1772589975	COHFIOLNIZCHCD-INIZCTEOSA-N	533.923	3.380	0	1	KGAF	
COc1ccc([C@@]2(C)NC(=O)N(C[C@H](O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1	1857538184	LEFQLABYYVJLDZ-MXBOTTGLSA-N	528.653	3.230	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cc(-c3ccccc3F)ccc2F)cc1	1857581111	SAQXBNSPOWSONB-SANMLTNESA-N	600.688	3.438	0	1	KGAF	
COC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC)c1C)C(=O)N2	1857646503	QVNDENXEIVCNPY-CBIIRDDDSA-N	501.539	3.425	0	1	KGAF	
CC=C(C)C(=O)OCC1=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@@H]2[C@@]1(C)COC(=O)c1ccccc1	2356453123	OTHCHCNQKHHGNQ-FSNWERPKSA-N	550.648	3.169	0	1	KGAF	
CC(C)=CCC=C(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]2(C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@]2(C)C(C)(C)[C@H](O)CC[C@@]12C	2356614854	LDWYLENMYNXSBM-VNLKYICRSA-N	781.037	3.343	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2[C@H](O)C[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@@H]4CC5=CC[C@@H]6C(=O)[C@H](c7ccoc7C)CC[C@@H]6[C@]5(C)C[C@@H]4O)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@@H]1O	2356651195	FKGHOKMOXIJORP-YHARQSPISA-N	734.880	3.416	0	1	KGAF	
COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(COC(C)=O)CC[C@@]5(C(=O)O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@]3(C)CC[C@@H]12	2356657355	BZXBDGTYMURYHW-CZHHPLHWSA-N	720.897	3.188	0	1	KGAF	
CCCCCC[C@H](C)C[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)O1	2356815508	CSJVUDGCIHMRRC-RMNMNSKQSA-N	665.917	3.368	0	1	KGAF	
COC(=O)[C@H](C[C@H](c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O)c1c(O)ccc(C(C)=O)c1O)OC	2356817754	DNCDHQFJGMDKJD-XCDZTUSXSA-N	613.667	3.260	0	1	KGAF	
CC(C)[C@@H](O)C=C[C@H](C)[C@@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356840541	MSCFNKSCICLARF-OBNGHNKUSA-N	530.724	3.099	0	1	KGAF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCCN1C(=O)c2cccc3cccc(c23)C1=O)P(=O)(O)O	14276160	VAKSYJYARAOAEQ-GMQQYTKMSA-N	622.659	3.198	0	1	KGAF	
COc1ccc(OC[C@H](O)CN2CCN([C@@H](CNC(=O)c3ccc(OC)cc3)c3ccccc3)CC2)cc1	26165622	URQWJWPHOBMLGB-IRPSRAIASA-N	519.642	3.232	0	1	KGAF	
CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C[C@@H]2C[C@@H]2C(=O)OCC)C[C@@H]2C[C@H]2C(=O)OCC)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21	29125134	MTAFKZCVXGJVEX-CGOZVCKNSA-N	703.797	3.389	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95665184	PCIGPBZSXJBSOW-YYULODDRSA-N	585.683	3.476	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CN(C)C)cc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@H]1C	95688525	IFWHMPCIUXQPDW-UMEGOILYSA-N	516.683	3.100	0	1	KGAF	
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95852369	UGHRLCJQQBYBPV-FUSMBFRDSA-N	512.651	3.349	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95856973	BUMIYGCBXGWVRL-PHVLTXCSSA-N	617.746	3.037	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95860320	GVLZCCFCUIIGJF-GAKIBJFNSA-N	555.632	3.329	0	1	KGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1	95886123	UOWBHWCQWGKIKE-HTUUBCJYSA-N	561.459	3.137	0	1	KGAF	
CC(=O)O[C@H]1C[C@]2(C(C)(C)OC(=O)c3ccccc3)C(=C1C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(OC(C)=O)CO[C@H]2[C@H]31	95918910	GPIUIJXTLDGVBC-KBSYMDHASA-N	714.761	3.157	0	1	KGAF	biogenic,in-vitro
CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1ccncc1)C(=O)c1nc2ccccc2o1	96908170	FCWLNOUVCFBSLM-GIWBLDEGSA-N	546.605	3.058	0	1	KGAF	
Cc1ccc(S(=O)(=O)NNc2nc([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)nc3ccccc23)cc1	100114860	OLWKMZBTNWOSAX-QGZVFWFLSA-N	510.494	3.410	0	1	KGAF	
Oc1ccc([C@@H]2Oc3c(c(O)cc4c3[C@H]3c5c(O)cc(O)cc5O[C@@](c5ccc(O)cc5)(O4)[C@H]3O)C[C@H]2O)cc1	136692919	LQRHGTVFFPMWCG-IETZNNBHSA-N	544.512	3.382	0	1	KGAF	endogenous,in-man
CC(=O)c1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	150568276	DJKJNQXZDZNJFO-KFIZHRIMSA-N	854.962	3.455	0	1	KGAF	
CS(=O)(=O)c1ccc([C@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)cc1	169354653	WDQQGNUJUAWECX-ONBPZOJHSA-N	500.636	3.355	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC	169713275	WBHAHKAAUWGEAL-HLNSWTMISA-N	812.018	3.297	0	1	KGAF	
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](NC(=O)CC[C@@H](NC)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	207687072	FPLBRCJNODNRQZ-JICNTPPLSA-N	639.812	3.038	0	1	KGAF	in-vitro
COC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	238773862	KVNXXXFZZIWSSE-VRVGQERDSA-N	632.744	3.015	0	1	KGAF	
CC(C)C[C@H](N[C@H](CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O	253691521	FYUUFFFGPVCJOK-YXOGWZJSSA-N	660.768	3.300	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](O)[C@@]4(C)C5=CC[C@@H]([C@H]6CO[C@H](O)C6)[C@@]5(C)CC[C@@H]4[C@]1(C)[C@@H]32	255286863	ZEXZVHYODLRTMZ-BEXPSMQLSA-N	532.674	3.379	0	1	KGAF	
C[C@@H](S[C@H]1CO[C@H](/C=C/S(=O)(=O)c2ccc(F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	299806771	RDJQZIFJNIZQPM-IJXJHEPYSA-N	555.600	3.434	0	1	KGAF	
C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	299844308	QMYRWKWZINECMT-KIRXDXJASA-N	641.547	3.320	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c(OC)c1OC	299877909	IBTHDHONGGKTLP-FAOQJRAWSA-N	538.641	3.332	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	299884482	TWMAMHFDSQJIDB-IEUSDUHPSA-N	555.672	3.021	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OC(F)(F)F)c(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291100	YFAHMOCVPKRASL-RNPBDUJBSA-N	685.398	3.298	0	1	KGAF	
C[C@@]1(c2ccccc2-c2cc(F)cc(C(=O)O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293877	KLLANEJTSILTOS-JLJSDRHTSA-N	674.630	3.316	0	1	KGAF	
C[C@@]1(c2cccc(-c3cc(F)cc(C(=O)O)c3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293927	LKPXIHDFHFODGZ-JLJSDRHTSA-N	674.630	3.316	0	1	KGAF	
CCC[C@@]1(c2c(C)c3ccccc3n2C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587297711	IWKOGVOVYWOWCC-RRCJXQQSSA-N	631.678	3.392	0	1	KGAF	
COc1cc2c(cc1OC)[C@@H]1C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@@H](CC(C)C)CN1CC2	587305620	YQVODYWQZBJVEZ-KFVTXSJGSA-N	733.811	3.317	0	1	KGAF	
Cc1[nH]c2c(C)ccc(C)c2c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310838	XXMQCPSGIZVKDI-KGFLDBSDSA-N	603.624	3.044	0	1	KGAF	
O=C(Cc1ccc(O)cc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)s1	653869531	IVUCHYHVNHPOJJ-UHFFFAOYSA-N	509.617	3.418	0	1	KGAF	
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1ccc2cc(Br)[nH]c2c1=O	653882189	ZVFKEVMPYPTNED-QGQWFRKDSA-N	605.436	3.284	0	1	KGAF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@H](CC(=O)O)[C@@]1(CF)c2cccc(F)c2CCN1[C@@H]1CCSC1	962710099	PHNAXYZKHMBSOA-JZVULZQYSA-N	800.995	3.272	0	1	KGAF	
COC(=O)c1nc(N)sc1[C@@]1(c2ccc(F)cc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963666162	KGQBNYOTKGCISO-ZTNZZFSWSA-N	590.633	3.056	0	1	KGAF	
COc1ncc(-c2ccc3ncc(C(=O)NCc4cn(-c5ccccc5C(N)=O)nn4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857546354	IKPNLJROQBJGSO-UHFFFAOYSA-N	659.635	3.094	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@H]([C@H](O)C(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)[C@H](OC(=O)C(C)C)C1=C3[C@H](OC(C)=O)C(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@@H]12	2356418917	AKBCEXILHLAVQT-JOOSSVFOSA-N	728.788	3.478	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)C[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]12C)[C@@H]3OC(C)=O	2356466137	UNHCEURWPMIHQE-XGVSCDJXSA-N	500.588	3.450	0	1	KGAF	
COc1cc([C@H]2Oc3ccc(C=CC(=O)NCCc4ccc(O)cc4)cc3O[C@H]2CO)cc(OC)c1O	2356538539	IGDCFSHZJNAISI-LBNVMWSVSA-N	507.539	3.361	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H](OC=Cc4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3O	2356581560	ARGRMSPVIYUNLK-IEIOSOJHSA-N	566.647	3.260	0	1	KGAF	
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	2356747892	FHGXOSLYDKHPCO-NQJMJEBNSA-N	568.586	3.223	0	1	KGAF	
CC(=O)Nc1cc(-c2cccc(C(=O)NCCN(C)C)c2)cn2c(-c3ccc(S(C)(=O)=O)cc3)cnc12	61896368	BAFARAAPUPACIE-UHFFFAOYSA-N	519.627	3.322	0	3	KGAF	
CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1	66128491	DYBMILPWWAHEDQ-ZLFCLBACSA-N	639.757	3.165	0	3	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1	203459100	OOYHINQOYXPYJQ-LPILOSTOSA-N	651.801	3.442	0	3	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cccc(C)c3NC(=O)[C@@H]2CC(C)C)cc1	786665	NEWCSEFTEMMIMT-AHWVRZQESA-N	522.646	3.002	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12	3944633	LQBLSQUSWJJCSP-UZIBIQIJSA-N	557.732	3.242	0	1	KGAF	
C[C@H](O)CN(C[C@@H](C)O)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccc(Cl)cc3Cl)nc2n1	4048551	FJVQDSWBVWVPJF-IYBDPMFKSA-N	552.459	3.442	0	1	KGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCCN1CCCC1=O	4153167	AJUXEPHYBBLMCA-ZCYQVOJMSA-N	525.602	3.332	0	1	KGAF	
CC(C)NC[C@H](O)COc1ccc(NC(=O)CCCCC(=O)Nc2ccc(OC[C@H](O)CNC(C)C)cc2)cc1	27850001	DTUNHTQJTNZCHC-WMPKNSHKSA-N	558.720	3.300	0	1	KGAF	
COC(=O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	27894490	WMUMHGFMEFVLLF-DZUOILHNSA-N	605.732	3.414	0	1	KGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3C)SCC(=O)N5)C4)c2n1	28817494	KVNJKTBCPFDZGC-INIZCTEOSA-N	500.584	3.464	0	1	KGAF	
COc1cc(C(=O)NCCN2CCCC2)ccc1CN1CCC(NC(=O)c2cc(=O)c3ccc(F)cc3o2)CC1	28884225	DMGSWCYGFARROW-UHFFFAOYSA-N	550.631	3.161	0	1	KGAF	
CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)[C@H](c1ccc(F)c(F)c1)N1CCNCC1=O	43018605	JGOSZIHAFPICES-MHZLTWQESA-N	544.618	3.337	0	1	KGAF	
Cc1cnc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c1	66080165	PQEGPXRQOCZFEH-DFBJGRDBSA-N	521.659	3.402	0	1	KGAF	
CC[C@H]1CN(c2nc(N)c(C(=O)NC[C@@H](C)O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1	73196020	GLFHPZGUFITFSB-XLIONFOSSA-N	550.535	3.041	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CP(=O)(OCC)OCC)C1	82200138	QPFWPSXRXNXZDW-ZCNNSNEGSA-N	533.603	3.164	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	82220840	SAAUJEGEAKWPEZ-BFMBIBTESA-N	505.571	3.179	0	1	KGAF	
C=CC(=O)NCCCC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCN(c2cccc(C)n2)CC1	95564191	LGNAHQIURFVUDM-SANMLTNESA-N	513.642	3.463	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95567329	LPILWMFVJVLZEW-XMERXJNXSA-N	637.802	3.027	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95820219	ZWCSBFNYZAQHEG-ILLIAVPXSA-N	614.721	3.102	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95862204	GHSBNWVRWBOOLF-YVHKJVDXSA-N	543.608	3.429	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3C[C@@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1	103582789	FMADZOPMALILRC-UYDYIEIQSA-N	574.623	3.164	0	1	KGAF	biogenic,in-vitro
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1	104621483	QQDCZRWWYAKWBK-DMDYGQEQSA-N	546.624	3.196	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCCNCC1	104944366	VOZGZUUVRVPNTD-GOSISDBHSA-N	581.539	3.126	0	1	KGAF	
CN[C@H]1CCC[C@H](OC[C@]2(O)C[C@@]34C(=C2C(=O)O)C[C@@H](CC[C@H]3C)[C@@]42CN(C(=N)NC3CCCCC3)C=C[C@@H]2CNCCO)C1	150342110	DPBGCOPKHFFXMN-PRPDLCLQSA-N	627.871	3.357	0	1	KGAF	biogenic,in-vitro
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2cccc(F)c2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(C)=C1C2(C)C	169297449	ADKUPLGUXBIXDZ-DKQTWGCLSA-N	859.816	3.159	0	1	KGAF	
C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC=CC[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1	254045288	GGQZATUPSKWRKH-QUFVRLGFSA-N	510.606	3.108	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)CO)[C@@H](O)C[C@@]3(C)[C@H]5C[C@H](O)[C@@H]4C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	255220981	JGDWBSJNGPNYBL-CMQHKDTBSA-N	678.904	3.478	0	1	KGAF	
CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3OC(=O)[C@H](C)CC)[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O1)[C@H](O)[C@H]3O)[C@@H]2O	255260873	QIBUFPKMNKEPMF-QDJLOTOHSA-N	993.191	3.214	0	1	KGAF	
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CCOC(=O)CCC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O	653745126	JOPZBCFUUBUUKX-VLYBHXKQSA-N	571.070	3.203	0	1	KGAF	
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CCOC(=O)[C@H]1CNC(=O)[C@]12c1ccoc1C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21	963195313	LFNNXGWKUHWHNI-AFKLWXAFSA-N	530.533	3.044	0	1	KGAF	
CCOC(=O)CCC[C@@]1(c2cccnc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963687508	NRMPHUOPIUJANY-JCGRVDTESA-N	531.609	3.091	0	1	KGAF	
CC[C@H](C)[C@@H]1NCc2ccccc2C/C=C\CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	1772635371	LROSZUYRKYKZTQ-YPDARZBKSA-N	518.702	3.384	0	1	KGAF	
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COc1cccc(CN2C(=O)CN(C(=O)c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2Cc2ccccc2)c1	1857542090	GPXSTQJOQQGHSW-DEOSSOPVSA-N	507.612	3.163	0	1	KGAF	
CCn1ccc(=NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CCO)c3c2)[nH]1	1857587734	FTZSTLQUGAPNOW-UHFFFAOYSA-N	517.536	3.482	0	1	KGAF	
Cc1c(C(=O)N2CCN(c3ncc(-c4ccc(C(F)(F)F)cc4)o3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857620113	QEDCZUNGMOISOR-UHFFFAOYSA-N	538.490	3.153	0	1	KGAF	
CO[C@H]1O[C@H](COC(=O)c2ccccc2I)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](OC)[C@H]1OC	2178317135	GKHXFMOTYKLOFH-RYLYGBIRSA-N	582.387	3.475	0	1	KGAF	
CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	2356286395	QTWMEJZKFJLTDZ-OYYBEKNXSA-N	503.647	3.002	0	1	KGAF	
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@H](C[C@]34CCCC[C@H]3CNc3ccccc34)[C@H]2C(=O)O)ccc1O	2356510787	LKAAOMPBSQNAJY-VBCVSRAKSA-N	826.900	3.013	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COC[C@@H]7CCC[C@@H]5[C@@H]76)CO4)[C@@H](O)[C@@H]3O)c2c1O	2356558551	COSLRISRBQLTBR-BDPDZCQBSA-N	706.785	3.420	0	1	KGAF	
COC(=O)[C@](O)(C[C@@H](C)CCC=C(C)CCC=C(C)CCCC1=CCN(CC(=O)O)C1=O)[C@@](C)(O)C(=O)OC	2356632450	BXUMMDVJUSSJPJ-PWUSVURUSA-N	551.677	3.317	0	1	KGAF	
COC(=O)C=C1C[C@H]2C=CC(C)(C)[C@@]3(O)O[C@@H](CC(=CC(=O)OC)[C@@H]3OC(C)=O)C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@H]3C[C@@H](OC(=O)CC(C)C)C(C)(C)[C@@](O)(C[C@@H](C1)O2)O3	2356634627	JEHAMBABWZFXRB-SIKGGRQJSA-N	866.995	3.414	0	1	KGAF	
CCC(=O)[C@]1(C)OC(=O)[C@@H]2[C@](C)(C(=O)C[C@@H]3[C@]4(C)CCC(=O)C(C)(C)[C@@H]4C[C@@H](OC(C)=O)[C@@]23C)C1=O	2356782148	CXIBGLGUMUUSBO-QCAUKVKJSA-N	502.604	3.415	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356824930	HACNTTHWRIRUOC-OHPGNXMRSA-N	586.634	3.383	0	1	KGAF	
CC(C)[C@H](NC(=O)CCc1cccnc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)C(F)(F)F)C(C)C	3943035	RIFPETVBRXWFIT-SXLOBPIMSA-N	548.553	3.054	0	1	KGAF	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)Oc1cc(C(F)(F)F)nn1-c1ccccc1	26937988	RZVVYCITYKTUOC-NXQMDHLFSA-N	647.607	3.212	0	1	KGAF	
CC[C@@H](C)C(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](O)[C@@H]2OCc1ccccc1	27438531	CIMCPSBOUJPJJK-BFEBWOKBSA-N	654.753	3.359	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5cc(Cl)c(Cl)cc5O4)CC3)nc(N)c2cc1OC	27652327	ZOKQPUDYDIMHKG-FQEVSTJZSA-N	520.373	3.025	0	1	KGAF	
CC1=C(C(=O)OCc2ccc3nsnc3c2)N2C(=O)[C@@H](NC(=O)OCc3ccc4nsnc4c3)[C@H]2SC1	38143088	VLLOMTVRWVMDMI-WIYYLYMNSA-N	554.635	3.223	0	1	KGAF	
CC(=O)N1CCN(C(=O)C[C@@H]2c3nc(Nc4ccccc4)sc3C[C@H]3[C@]2(C)CC[C@@H](O)[C@@]3(C)CO)CC1	43553599	FZSSBYUQGHRSOH-JLKNXNJTSA-N	526.703	3.383	0	1	KGAF	biogenic
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@H](O)[C@@H]2[C@H](C)N(C)C)[C@@H]2CC[C@H]3[C@@H](O)[C@@H](N4C[C@H](C(C)C)C4=O)C[C@@H](OC(C)=O)[C@]3(C)[C@H]21	84741384	MGQIWOYWPIXNAR-PCXVBIKUSA-N	590.802	3.103	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)CC1CC1	95856884	VMAGSIYNIDXVES-JKSBSHDWSA-N	507.678	3.111	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95860839	IGAPQDCTLSQDIE-OSOCVKALSA-N	556.660	3.374	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1	95901569	VAXWNMUXFDPDKL-GEHYGMCHSA-N	501.583	3.006	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O	98207731	KKTYZYHUPKXLPL-IUHSWKRHSA-N	631.795	3.225	0	1	KGAF	in-vitro
CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)n1	113898199	XKZOMUWCCBPCCW-SFTDATJTSA-N	532.644	3.288	0	1	KGAF	
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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](CCOc2ccc(OC(C)=O)cc2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO	253849711	CWOWLQJMKXVHID-RCNXEISMSA-N	733.896	3.208	0	1	KGAF	
CC(=O)N1CCN(c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)CC1	299821067	FMMCLGOSODSAMZ-HHHXNRCGSA-N	528.588	3.350	0	1	KGAF	
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O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Br)c(OC(F)(F)F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288513	JCYGQDZQKKZFHV-RNPBDUJBSA-N	685.398	3.298	0	1	KGAF	
Cc1c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccn2c1C(=O)c1ccccc1	587304249	GNTOHGMIKKNMPA-GLGIOPCTSA-N	679.678	3.429	0	1	KGAF	
CC(C)[C@]1(c2cc3ccccc3o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314876	JUEVWISZSLFYEI-CMGOAQFESA-N	604.608	3.194	0	1	KGAF	
Cc1cc(O[C@H](C)[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(C)c(C)c(=O)oc2c1	587315357	MOTODQJZAORORH-KMNQGSMFSA-N	690.698	3.154	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(cc3c(c2O)[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@](C)(O)[C@@H]3C(=O)OC)C(=O)c2c3c(cc(O)c21)[C@@]1(C)O[C@@H](O3)[C@H](O)[C@H](N(C)C)[C@H]1O	587471559	TVAOVZZFVGHKDD-RSFNIPNPSA-N	964.027	3.474	0	1	KGAF	
O=C(c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)n1ncc2ccc(Cl)cc2c1=O	587654255	JPMAMAGSBLUMKL-UHFFFAOYSA-N	523.014	3.245	0	1	KGAF	
CC(C)(C)OC(=O)NCC(=O)N1CCC(CC[C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)CC1	963702405	JJDOQFJWYALRDD-IARZGTGTSA-N	608.736	3.385	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cscn2)NC1=O	1772587404	PGCPAHGKYHLINT-ARGZUQHLSA-N	591.778	3.044	0	1	KGAF	
CC[C@@H](C)N(CO)C(=O)Cc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc3n[nH]cc3c2)ccc1F	1857641594	KCDLIYDAJLKGCZ-SHACYNPGSA-N	508.554	3.088	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@@H](C)O)c3)O2)cc(OC)c1O)[C@@H](CC(=O)O)Cc1cc[nH]c(=N)c1	2356342970	HJOBAQYBXWCCHH-BSHXIGCRSA-N	712.841	3.125	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(C)=O)[C@]3(C)[C@@](O)(C(C)=O)CC[C@@]43O)C2)O[C@@H](C)[C@H]1O[C@@H]1C[C@@H](O)[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	2356508967	WQHNOBHMWYBRHE-GLFPEFEESA-N	955.145	3.119	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=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)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@]21CO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	2356537099	IBHGIGJKGXLIJQ-UGBVXIGYSA-N	879.094	3.368	0	1	KGAF	
CC(=CCCC(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	2356586929	SLPPUMWTJMNBCW-LZERXWISSA-N	638.883	3.296	0	1	KGAF	
CC(C)=CCNC(=N)NCCC[C@H](NC(=O)CCCc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2356723678	QNUNSWNHYZFQQQ-WLPVSNDTSA-N	758.917	3.056	0	1	KGAF	
CO[P@@](=O)(O)O[C@H]1[C@H]2O[C@H]([C@H](C)C(C)C)C[C@H](C)[C@H]2[C@@]2(C)CC[C@H]3[C@@H]([C@H](OP(=O)(O)O)[C@H](O)[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]12	2356806824	AIBDXIFUSYUCPT-YQGBNRRLSA-N	734.735	3.300	0	1	KGAF	
C[C@@H]1CCc2cc(OCNC(=N)N)ccc2[C@@H]1C[C@H](CC=C[C@H](O)c1ccc(O)cc1)S(=O)(=O)O	2356860215	UCUMKYYULLXFGQ-LTYKOKHPSA-N	503.621	3.204	0	1	KGAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2cccnc12	27183987	KDBLJIPARKRCBG-MYKRZTLLSA-N	551.647	3.167	0	1	KGAF	
O=C(N[C@@H]1CSCCC[C@H]1OC(=O)c1ccc(C(=O)[C@H]2C(O)=CC=C[C@@H]2C(=O)O)c(O)c1)c1ccc(O)cc1	29335185	GMWGOKOUAIZYCL-HBUYNFGHSA-N	553.589	3.460	0	1	KGAF	
COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](OC=O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1	35051336	SWAWBLUMMMXDHE-GWNOIRNCSA-N	506.507	3.228	0	1	KGAF	
CCCC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1	45356783	ULXYRNBVCMCDQO-DEOSSOPVSA-N	522.646	3.440	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@H]1NC(=O)[C@H]2C3CCC(CC3)N2C1=O	49637677	OZQNRPOHMYPZKM-OHFUOWNKSA-N	702.856	3.250	0	1	KGAF	
Cc1ccccc1CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O	49767245	CYUVSDSAQOIVQQ-UGCAPWQASA-N	616.485	3.004	0	1	KGAF	
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O	66128770	NYFUUHFJWOFVOG-AWEZNQCLSA-N	545.497	3.162	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	72179319	OATZJDFAZLVRED-RLRVUINOSA-N	615.910	3.009	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)N3CCNCC3)cs2)c1	82084594	HTXNRFABDBUSOF-QHCPKHFHSA-N	526.684	3.291	0	1	KGAF	
CCN(CC)S(=O)(=O)N1CCN(/C(C=N)=C(\OC2CCCC2)C(=O)Nc2cccc(Cl)c2)CC1	84671055	MKKUOZCKZQDJEY-NFPNLUPESA-N	512.076	3.303	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95754195	UVXAFLJBJDTYHD-XMERXJNXSA-N	605.710	3.167	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95821884	RHIGXZRNAAHAOD-LJKQEARRSA-N	523.630	3.014	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95854509	OKADBFLKBCTNLE-DFIYOIEZSA-N	509.628	3.289	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O	95854667	NQBSYXGUJZNUSC-JVAFGIKQSA-N	553.656	3.133	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)CC2CC2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95860716	PPYWVCVFIVORDV-MPCDZSKCSA-N	531.675	3.058	0	1	KGAF	
Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl	103226201	YXCICDFDWQAFDO-UHFFFAOYSA-N	606.151	3.432	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	104364126	MCDXBWLTRWQPNY-DQEYMECFSA-N	559.132	3.306	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104390207	URXPZUHKAGUVHI-LOSJGSFVSA-N	608.802	3.084	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2	104457363	IWAVXPAVOYZRSA-SHSRKSKBSA-N	632.758	3.376	0	1	KGAF	
CC[C@H](COC)Nc1nc(N2CC[C@H](NC(=O)Cc3cc(OC)ccc3OC)C2)nc2cc(OC)c(OC)cc12	105129778	DHSPINIZIWRYJH-UXHICEINSA-N	553.660	3.439	0	1	KGAF	
NC(=O)c1cccc2c(N[C@@H](CCN3CCNCC3)c3cccc(NC(=O)c4cc(C5CC5)n[nH]4)c3)ncnc12	114342967	KWGUGEXJHZQQOC-QHCPKHFHSA-N	539.644	3.030	0	1	KGAF	
CCCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1	169317373	RIYUIUNKMCLGDL-LZFMNUOPSA-N	521.507	3.214	0	1	KGAF	
O=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(C(=O)N4CCN(C5CCC5)CC4)cn3)nc12	221337193	ZFFPZCADMXKXTH-UHFFFAOYSA-N	514.634	3.283	0	1	KGAF	
CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(CCN5CCN(CCO)CC5)c4)cc2)CC3)n1	224952129	MZRCFUHXHKAGCK-UHFFFAOYSA-N	593.740	3.076	0	1	KGAF	
CC(=O)O[C@@H]1C=C[C@@](C)(O)C(=O)[C@@H](C)CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123	253710643	XHEQULXTQLICFN-BBWDGIEASA-N	507.627	3.158	0	1	KGAF	
CCCCCC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@H](O)[C@H](C)CCC/C=C/[C@H](C)CC)[C@H](O)[C@H](O)[C@@H]1O	255230909	LZJLUBUKNPNGNF-YKNKBEBTSA-N	836.969	3.033	0	1	KGAF	
CC[C@H](C)C(=O)O[C@H]1OC[C@@]23[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@H]2CC(=O)[C@@H](c4ccoc4)[C@@]2(C)CC(=O)[C@H]13	276935285	PGTAYRVRANEPEM-AFWMBGQMSA-N	658.741	3.111	0	1	KGAF	biogenic,in-vitro
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1	587219955	BPMZYGMCIITVFB-YWTKSJFSSA-N	649.646	3.466	0	1	KGAF	
CN(C)c1nc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Cl)n1-c1ccc(Br)cc1	587284417	YHUNHQPNTXMOIY-JIDFXKJNSA-N	744.979	3.305	0	1	KGAF	
Nc1sc2c(c1[C@]1(c3cccs3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCCC2	587319956	XOMOZKTWOYLFOZ-ARWXIJHESA-N	679.769	3.424	0	1	KGAF	
Cc1ccc2nc(N3CCN(C)CC3)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1	587793155	KALCIZPYNGQMDH-IVZQSRNASA-N	500.416	3.280	0	1	KGAF	
CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2cc(C(=O)O)ncc2Br)c1OCC	587940302	OKGBJHCYMSTUJC-UHFFFAOYSA-N	513.341	3.413	0	1	KGAF	
C[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3C(CO)(CO)[C@@H](O)[C@H](O)C[C@@]34C)[C@@H]2[C@]1(C)O	685935878	RIFJXBJHRYLRKR-GKCRPKLXSA-N	520.707	3.120	0	1	KGAF	biogenic,in-vitro
CC(=O)CSc1nc(N)c([C@H](c2ccc3c(c2)OCO3)c2c(N)nc(SC[C@@]3(C)NCCc4c(C(=O)O)cccc43)nc2O)c(O)n1	963152142	UJYBKBZDILXMOM-JCOAXYOVSA-N	677.765	3.284	0	1	KGAF	
CCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c(=O)n1	1772627482	RWARVRSNOIHEQU-SUOAAWNTSA-N	614.564	3.322	0	1	KGAF	
CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(I)cc1-2	1857553673	CDHOHVGLWSAVQU-UHFFFAOYSA-N	530.366	3.363	0	1	KGAF	
C[C@@H](n1nnc(CCN2CCN(c3c(Cl)cccc3Cl)CC2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	1857618749	JNVMRUCEEDRCGC-CRICUBBOSA-N	578.455	3.363	0	1	KGAF	
CN(C)CCN1CCN(c2nc3ccc(-c4ccc(=O)n(C)c4)cc3c(=NCc3cccc(Cl)c3)[nH]2)CC1	1857656035	POKZINYHLOHGEB-UHFFFAOYSA-N	532.092	3.367	0	1	KGAF	
COC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@H](Cc3ccccc3)C(=O)OC)c1C)C(=O)N2	1857761897	QVNDENXEIVCNPY-QFXXMJIKSA-N	501.539	3.425	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)CC[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@@H]5COC[C@@H]6C[C@@]78CCC[C@@H]7NN[C@@]4(C8)[C@@H]65)[C@H](O)[C@H]3O)c2c1O	2356351854	GYDZDJISCGLFEZ-TYTXIXAUSA-N	786.875	3.283	0	1	KGAF	
C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](OS(=O)(=O)O)C[C@@H]1C[C@H]3O	2356468464	DKXXSIJHWWVNMO-RISMFEFKSA-N	529.696	3.421	0	1	KGAF	
COC(=O)C1=C[C@H]2[C@H]3CC=C[C@@H]([C@@H]1CC(=O)O)[C@H]2O[C@@]12O[C@@](CC[C@@H]1O)(COCCC3)[C@@]13OC(CCCO)=c4[nH]c([C@@H](C)C5CCCCC5)cc4=C1CC[C@@]2(O)[C@@H]3O	2356778594	YVZKDHKVWZSGJY-OHZNNBSPSA-N	807.978	3.213	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2CCCC3(CCCC3)CC[C@](O)(CC(=O)O)CN[C@]3(C)C[C@H](Cc4cccc(c4)C2)N[C@@H](N)C3)[C@H](N2CC=NC2)C[C@H]1O	2356812986	CBVKWSODVDTSBY-HBXYUGNHSA-N	711.005	3.078	0	1	KGAF	
CC=C1C(=O)N[C@H](C)[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C=CC(C)=C[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)C[C@H](C(=O)O)CCC(=O)N1C	2356818180	DRHFNZYRUBHJCI-IDKHXXGESA-N	794.007	3.208	0	1	KGAF	
CCc1cc(O)cc(C2(Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@@]5(O)[C@H]([C@@H]6CNCN6)C(CC6=CCNC(N)=C6)=C[C@@]4(O)[C@@H]5O)cc4oc(-c5ccc(OC[C@@H](O)c6ccc(N)[nH]6)cc5)cc(=O)c4c3O)CCCC2)c1	2356840153	MOCBHAKRFWMNCS-FTNZFSOZSA-N	991.064	3.111	0	1	KGAF	
CNC(=O)[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C	14967696	BFIDKKSZGRMHCA-KAPZOZIZSA-N	551.769	3.164	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCCc1ccccc1	26718526	DYQLFOSXHUWNAY-PSOBWTKFSA-N	649.877	3.067	0	1	KGAF	
CCC(=O)N[C@H](CC(=O)Nc1ccc(Br)cn1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1	28352827	UPXLONKNQSXTAQ-LJQANCHMSA-N	574.457	3.021	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1	36216263	RTMKKGXDPBYWCA-DTXPUJKBSA-N	571.722	3.085	0	1	KGAF	in-vivo
Cc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(O[C@@H]2O[C@H](COC(=O)OC(C)C)[C@@H](O)[C@H](O)[C@H]2O)c1	49802790	AKZQSMCKFOETMV-UIKHAHSZSA-N	544.553	3.010	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)Nc1ccccc1F)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1	82164773	GFEYDVZRYBWTDW-POWSXZFQSA-N	692.620	3.241	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)c3ccco3)C2)c1	82214330	QCUZNPAZZMAGKE-RPWUZVMVSA-N	508.571	3.464	0	1	KGAF	
C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C	95610558	SRFUTTYRAGMHTI-QJIDJSJOSA-N	827.877	3.409	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1	95700699	URQNQCCFRRMTHQ-JLWLKBHWSA-N	507.631	3.357	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)O3)cc1	95772949	VTZCGURGDBFURR-DGIFUFQNSA-N	625.744	3.475	0	1	KGAF	
CCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(N)=O	96915679	JVVFPJAXGHKGDZ-MUFAAYGBSA-N	616.807	3.381	0	1	KGAF	
CC(C)Oc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C(N)=O	113718286	LCDXOYXPZMMFBR-ROUUACIJSA-N	506.607	3.028	0	1	KGAF	
Cc1cc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc3ccccc3)sc2cc1-c1ccc(C(=O)O)cc1	145524131	FGYILSKPCFDTDS-QHCPKHFHSA-N	587.701	3.031	0	1	KGAF	
Cc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2C)cc1Nc1ncnc2c(N)nc(N3CCN(C)CC3)nc12	148051047	RQMWRPPRTCNKDM-UHFFFAOYSA-N	529.653	3.089	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169315859	HKPDMGNOFMSZFO-HZXGDCKGSA-N	776.980	3.439	0	1	KGAF	
Cn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cc(OCCO)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1	205636510	SESUGVPQBNLAEV-QKLQHJQFSA-N	523.487	3.040	0	1	KGAF	
COc1c(N)ncnc1N1CCC(c2nc(-c3ccnc(C(F)(F)F)c3)cn2CCN2CCC2)CC1	218777361	AHFPBQFTVHYBMP-UHFFFAOYSA-N	502.545	3.434	0	1	KGAF	
COc1ccc2ncc(F)c(C[C@@](O)(C(F)(F)F)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	221866437	OFTJRQHPTNKRRS-WNMGUVTHSA-N	577.535	3.211	0	1	KGAF	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@H](C)C(=O)C=CC(C)=C[C@H]1C	254132416	OBUIQEYZGMZXPJ-RQWTUTFASA-N	565.748	3.459	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@H](C)c1ccccc1)[C@H](C)O	261084899	CIZNXIPAQXGUOX-NWKSFDDTSA-N	653.780	3.161	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299874804	BYSPIZPPHRGDIW-CYXNTTPDSA-N	522.646	3.472	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	299878854	JVLLWWMOILOWLH-UBCOXEOKSA-N	514.579	3.293	0	1	KGAF	
COc1cc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Cl	586936179	NYQJLPPKIOFZAL-SFHVURJKSA-N	501.996	3.339	0	1	KGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Br)c(F)cc4[nH]3)c2c1)N1CCOCC1	586959348	JQPDVTJTZNAGEO-UHFFFAOYSA-N	507.341	3.406	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(F)cc(F)c2[nH]1	587230307	DEAWKLDEPXLIIT-UHFFFAOYSA-N	649.729	3.041	0	1	KGAF	
CCc1cccc2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(Cl)nc12	587289297	DXHLGWQEBIRZGC-TXCDCAQCSA-N	636.053	3.401	0	1	KGAF	
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CC(=CCC[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(=O)C[C@]12C)CO	2356756664	BHGPYRWYIIFMBM-SYRVQNHGSA-N	634.851	3.426	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356824929	HACNTTHWRIRUOC-KTXXJUBFSA-N	586.634	3.383	0	1	KGAF	
COc1ccc(NC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1	25973342	SIWJICQZURLMCZ-HJOGWXRNSA-N	558.701	3.281	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COn1nnc2ccccc21	26395199	UMQYWBVZPADNTB-UIOOFZCWSA-N	543.624	3.498	0	1	KGAF	
C=C(Br)C(=O)Nc1ccc2c(c1)cc(C(=O)Nc1cc(C(=O)Nc3cc(C(=O)NCCC(=N)N)n(C)c3)n(C)c1)n2C	26637104	SIMUSWWQDQZUOW-UHFFFAOYSA-N	636.511	3.263	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OC	27625037	IQNQQRKDAYGQEY-RQZLSLKTSA-N	740.850	3.364	0	1	KGAF	
CCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1	28952410	QRPKNKZUXDIPJG-QFIPXVFZSA-N	520.596	3.495	0	1	KGAF	
O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc2c(c1)CCc1nnc(Cc3ccccc3)n1-2	40848245	GJIKRHNDJXYOJX-UHFFFAOYSA-N	506.610	3.353	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O	49802271	CPWFSOCJQNZDPU-LVIOGHJBSA-N	633.834	3.048	0	1	KGAF	
COc1cc2nc(NCCc3ccc(S(N)(=O)=O)cc3)nc(NCCc3ccc(O)cc3)c2cc1OC	82128210	BWBJEFRMUZVPGN-UHFFFAOYSA-N	523.615	3.309	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)Cc3ccccc3OC)C2)c1	82213822	OJFGDIWSBGVOAC-PFBJBMPXSA-N	518.610	3.282	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC	82218895	DYWKRJNQBJTUMC-ZWCUEREDSA-N	505.011	3.087	0	1	KGAF	
Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cc(F)cc(F)c2)[C@@H](NC=O)CC3)c1	88261093	ZPKTZZFUEATCLU-DQEYMECFSA-N	503.571	3.048	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95610200	VMOWTFKEBHEKNC-YCQYPGNMSA-N	842.044	3.066	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95849739	CBULECKJAZQIBE-IECBHUPTSA-N	585.645	3.437	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95856751	YSVOKJWJLAKWCL-URCPOSBSSA-N	651.786	3.434	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95859301	FRMOMYIPMMJEFV-AXHZCLLHSA-N	623.775	3.098	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95862655	HBYOCZCBZSNSMO-XJGOYTCSSA-N	565.692	3.409	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1	95886122	UOWBHWCQWGKIKE-FKKSXTGDSA-N	561.459	3.137	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(O)CC3)cc(-c3ccccc3)n2)CC1	96903197	IHYZSXMYVWPMMC-SANMLTNESA-N	609.724	3.144	0	1	KGAF	
COCCOCCOCC(=O)NCCCCNc1nc(NCc2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc2n1	105117003	DFVMFQKHEACKDD-UHFFFAOYSA-N	601.701	3.264	0	1	KGAF	
COc1cc(OC)cc(N(CCN2CCN(C(C)=O)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	139662260	ZMWVHMVSBKMRAW-UHFFFAOYSA-N	515.618	3.350	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)OC[C@H](O)CO)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169292272	HSUDWURBWSUCOB-WOLMYQBHSA-N	972.006	3.250	0	1	KGAF	investigational
COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1	169354469	IOOKOVSIRAEBPQ-PBNBEQHMSA-N	550.700	3.109	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@](O)(C(=O)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1	169373370	NDMPLJNOPCLANR-RRFBLJFISA-N	768.952	3.420	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	195474636	CPBZCNMRRNNNMB-VMBLQBCYSA-N	598.630	3.086	0	1	KGAF	
O=C(O)Cc1nc(NC(=O)[C@@H](OC2CCOCC2)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc1Cl	220892711	DDJOLZFQFQSJDE-FQEVSTJZSA-N	558.078	3.474	0	1	KGAF	
CC(C)(c1ncc(-c2ccccn2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@@H]3C=CC=C[C@H]32)[C@H](C(=O)NCC(F)(F)F)C1	253930919	ZMDPMEASHHHORY-AEUYOJDASA-N	752.835	3.233	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1[C@@H](C)[C@@H](C)[C@@H](OC(=O)C(C)C)[C@@H]2[CH][C@@H]3OCO[C@@H]3[C@H](OC)[C@H]2[C@@H]2[C@@H](OC)[C@@H](OC)[C@@H](OC)[CH][C@@H]12	255206763	DMOGNPKRNRWDDX-IHMMIIOQSA-N	594.742	3.420	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc4cccc(C(F)(F)F)c4n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289621	PSGOGOHWKQXZNQ-UGECXMDZSA-N	641.551	3.204	0	1	KGAF	
CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N	587329010	BRNLXDQDRSADKX-LOLKONATSA-N	562.573	3.061	0	1	KGAF	
CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O	587583893	VPHYSRDOVKRYFF-HRFSGMKKSA-N	505.479	3.277	0	1	KGAF	
COC(=O)C(=O)C[C@]1(c2cnn(C)c2)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21	962568557	IEVNFBVIRABEBY-DICHSLLOSA-N	580.597	3.451	0	1	KGAF	
C[C@@H]1CN(c2ccnc3c2CCN(CC(F)(F)F)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1	1857570673	USDVVSDIZIRBPM-CABCVRRESA-N	531.505	3.117	0	1	KGAF	
CS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CS[C@@H]3c3ccccc3)s2)cc1	1911580407	LPAIBQAPVIVAPP-GOSISDBHSA-N	506.656	3.451	0	1	KGAF	
S=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)Nc1ccc(-n2cccn2)cc1	2356302683	OLUCMGSIFVMYEV-UMFSSWHCSA-N	516.719	3.086	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H]([C@H](C)O)CC[C@@]54O)C3)O[C@@H]2C)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1O	2356472373	VMHNLBLXFHNTGP-OADFLOORSA-N	768.982	3.344	0	1	KGAF	
CC(C)[C@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@]4(O)C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C	2356484253	OHZYISZWOVEBCJ-GAMGERBNSA-N	592.814	3.321	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)C=C3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)C[C@H](OC(C)=O)[C@H]3[C@@]1(C)C2=O	2356620201	JKLCUPWPSAVXMO-YALIMQQHSA-N	586.634	3.239	0	1	KGAF	
COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C[C@]4(CN5c6c(OC)cccc6[C@]67CCN8CC[C@@H]9OC(=O)C[C@]9(C[C@](O)(C4)[C@H]56)[C@@H]87)[C@@H]4OCC[C@]4(C1)[C@H]23	2356717569	UPBQNQKXSOAYQO-QKNYABCDSA-N	732.878	3.484	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)CO[C@@]3(O)[C@@H](C=C4[C@@H]5CC(=O)O[C@H](c6ccoc6)[C@]5(C)CC[C@]4(O)[C@@]13C)[C@H]2OC(=O)C(C)C	2356793848	KTIQWJJJVAHTCQ-DEUBUYEGSA-N	572.651	3.463	0	1	KGAF	
COC(=O)CNC(=O)C=CCCCCC[C@@H]1O[C@@]2(CCCCC[C@H](O)[C@@H](O)CCCCCCCOC[C@H](COS(=O)(=O)O)NS(=O)(=O)O)CCC[C@H]1O2	2356798178	OYOGPYWPKHVCOE-FUGLRKCFSA-N	803.003	3.056	0	1	KGAF	
C[C@H](CCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356845278	ODCMYURABUZDRD-XPYZTFRRSA-N	548.769	3.226	0	1	KGAF	
COc1ccc(-c2ccc(CN3[C@@H](CC(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1OC	72135015	VPNRBDHTRDIDQQ-MHZLTWQESA-N	627.764	3.314	0	3	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cccc(C)c3NC(=O)[C@@H]2Cc2ccccc2)cc1	786811	GPOFZQVKYXHCAS-YTMVLYRLSA-N	556.663	3.199	0	1	KGAF	
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCCCN)c4Cl)cn3C)cn2C)cn1C	3979967	SBSADBIGESTNBU-UHFFFAOYSA-N	700.270	3.401	0	1	KGAF	
CCCCC[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	9211001	ZVYMCLIDNNTNCL-XVKHMOOSSA-N	534.606	3.090	0	1	KGAF	biogenic
CC(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1	26386840	FNQPFHDGUZQNMR-BVZFJXPGSA-N	539.629	3.133	0	1	KGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C	26492127	WWRRFQHCNOJJJP-CUTTXCQYSA-N	696.890	3.007	0	1	KGAF	
N=C(N)N1CCC[C@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2Cc2ccc(Cl)cc2)C(=O)c2nccs2)C1	26502651	VTQJRINODAZATN-PKXQUSJVSA-N	678.259	3.374	0	1	KGAF	
CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)Cc2ccncc2)c1=O)C(=O)C(F)(F)F	26977211	ULZDXKJGJLTMDC-JOCHJYFZSA-N	550.559	3.124	0	1	KGAF	
OC[C@H]1O[C@@H](Oc2cc(O)cc([C@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@@H]3c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	49889392	ZJIBDVBTKQSZQZ-REZQOROLSA-N	616.619	3.124	0	1	KGAF	biogenic,in-vitro
CN1CCN(CCC(=O)N[C@@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1	73199433	ZYQJYYOVJZQCKZ-VGCNUDPYSA-N	529.773	3.476	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cc(Cl)ccc4OC)C3)nc(NC[C@@H](C)O)c2cc1OC	82119128	XOSPKFBEOZUMBC-ZBFHGGJFSA-N	515.998	3.110	0	1	KGAF	
COc1ccc(CNc2nc(NCCCN3CCN(C)CC3)nc3cc(OC)c(OC)cc23)cc1OC	82136633	KOCYMUZXMMNNGU-UHFFFAOYSA-N	510.639	3.326	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1	95600852	UOWBHWCQWGKIKE-JRSMBCBASA-N	561.459	3.137	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1	95836752	CPPFQQQOTXHNMM-HOOSLVGPSA-N	550.591	3.252	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95836987	WKYLJDRGUWGTNZ-ISJBWFOZSA-N	587.720	3.028	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95845897	WCCXVJAFWRLDGB-RNHFSVANSA-N	515.676	3.358	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95850705	AKYRYXHTEYSMKV-LLJLJFOGSA-N	611.739	3.229	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95862619	WETDVZOOEYFCAX-LZJCXSABSA-N	526.634	3.297	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCc1ccccc1F	95886963	QSKFIJGPRYPTIO-RLBLXZPPSA-N	505.974	3.327	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104539777	NZXQGTOJNUKPOA-DQEYMECFSA-N	555.672	3.465	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1	104540794	VKGZIGVUHVNLPX-PMACEKPBSA-N	544.582	3.381	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	164274484	FMOGSJLTOBCITD-MVSFAKPFSA-N	667.804	3.427	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2CC[C@H](F)C2)CC3)c1	199681117	UUNADMWTAYBZLA-HRNNMHKYSA-N	512.651	3.462	0	1	KGAF	
NC[C@@]1(F)C[C@@H](C(=O)N[C@H](CF)c2cccc(Br)c2)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1	205039620	YSNHFFUQNUUDJO-YQOVMPOYSA-N	563.403	3.431	0	1	KGAF	
CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)C2)cc1	299883716	RVSRYBAUMMLXLE-ZONZVBGPSA-N	551.684	3.380	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7[nH]c(=N)[nH]c(Cl)c-7n6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586911908	MYUBJSZXWKBOGQ-PFEYITITSA-N	620.191	3.275	0	1	KGAF	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(S(=O)(=O)N(CC)CC)cc4[nH]3)c2)o1	586923258	HQHDRAWATPQIIF-UHFFFAOYSA-N	503.606	3.180	0	1	KGAF	
CCOC(=O)[C@]1(c2nnc3c(Cl)nccn23)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963796369	PADPHWOIUNUZTD-GDLZYMKVSA-N	589.008	3.351	0	1	KGAF	
COc1ncc(-c2ccc3ncc(-c4cn(CCN5CCOCC5)nn4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857554873	LSOLBOPIFMVHCH-UHFFFAOYSA-N	596.620	3.075	0	1	KGAF	
CC[C@@]1(OC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	1857615441	IBVAZGMGKSIANO-WBCKFURZSA-N	846.924	3.036	0	1	KGAF	
N=C1NC(=N)N(OCCCCCCON2C(=N)NC(=N)N[C@H]2C=Cc2ccccc2)[C@@H](C=Cc2ccccc2)N1	1857622110	GKMZEVUPPXQNSS-PSWAGMNNSA-N	544.664	3.218	0	1	KGAF	
COc1ccccc1/C=C/c1nc(N2CCC(CCNS(N)(=O)=O)CC2)c2cc(OC)c(OC)cc2n1	1857745527	TZRRIRGVPRZTSO-CMDGGOBGSA-N	527.647	3.226	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)[C@H](C3=CC[C@@H]4[C@]5(C)[C@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H]2O)[C@@H]1O	2356417321	XXPNPMLVHWOJCT-KAXYXPDOSA-N	520.707	3.117	0	1	KGAF	
C[C@H](CO)CCC[C@H](C)[C@@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356459737	XKKUSYWDICPRRU-BSRCKNAQSA-N	532.740	3.325	0	1	KGAF	
CC1(C)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12	2356490979	BCNKILSUUHWRTG-GRQNHJEXSA-N	808.959	3.067	0	1	KGAF	
COc1cc([C@H]2OC[C@H]3[C@@H](c4ccc(O[C@H]5O[C@H](COC(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	2356626769	IVTDVPBEFUNMCO-YNAFLPTESA-N	730.716	3.166	0	1	KGAF	
CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)(C)O)[C@@H]2C1=C[C@H](OC(=O)CC(C)C)[C@@]2(O)COC(=O)CC(C)C	2356668224	ICBGXYZZSDQEAW-OYRYQELPSA-N	582.687	3.355	0	1	KGAF	
CC(C)CC(=O)O[C@@H]1CCC[C@H](C=CC=C[C@H](O)C[C@H](OP(=O)(O)O)[C@](O)(C=C[C@H]2OC(=O)C=C[C@H]2C)CCN)C1	2356696686	LXYGDBPFEQEBRO-DTXTUMBRSA-N	599.658	3.230	0	1	KGAF	
C[C@@H](CCC(=O)N[C@H](CCS(=O)(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356873938	YKGWNUNKCNTZLA-VSUWXJCHSA-N	557.750	3.241	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@]5(C)O[C@H]5C)[C@@]5(C)C[C@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@]14O2	299872559	BUVRFGBECZFCRL-NSVKEPFDSA-N	844.904	3.345	0	3	KGAF	in-vitro
CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCCN(CC)CC)cc2c1	6193061	YYASMDQFYHKYJI-UHFFFAOYSA-N	517.740	3.058	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C	14693313	PFSHVBJLBKINQV-ZKRYATBVSA-N	534.701	3.379	0	1	KGAF	biogenic,in-vitro
CN[C@@H](Cc1ccccc1)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C	15217764	RZPGHGRAYXXUEA-NIZZOJQFSA-N	520.674	3.037	0	1	KGAF	
COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC([C@@H](C)N(C)[C@@H](C)C(=O)O)=C[C@@H](Cc2ccccc2)C1)C(C)C)C(C)C	26955069	CFBIDGRJQSJSBP-NFVMXIBDSA-N	600.801	3.114	0	1	KGAF	
CC(=O)N1CCC[C@@H]1C(=O)NCCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)O	26983150	SXKYEZPKHTUHRD-XFBWMNOSSA-N	635.806	3.498	0	1	KGAF	
CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccno2)C[C@H]1C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1	27522734	ONOGPWSNNKPDPI-SXLOBPIMSA-N	589.627	3.015	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C	28111859	RENNGRZIPGUORU-DQEYMECFSA-N	629.707	3.047	0	1	KGAF	
CC1(C)OC[C@@H](COc2nc(N3CCCCC3)c3nc(OC[C@@H]4COC(C)(C)O4)nc(N4CCCCC4)c3n2)O1	28361590	DPZZYNOVUARTFV-WOJBJXKFSA-N	558.680	3.461	0	1	KGAF	
Cn1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c2cc(N)c(N3CCN(c4ccccn4)CC3)cc21	40972373	YQDVUVPGVPWAER-UHFFFAOYSA-N	504.541	3.051	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN(CC)CC)nc(-c3ccccc3)n2)CC1	49679076	UTBGSERQHXULAJ-VWLOTQADSA-N	626.755	3.298	0	1	KGAF	
Cc1cc(NC(=O)NCCN2CC[C@H](NS(=O)(=O)c3cccc(Br)c3)C2)c2ccccc2n1	49711246	DEDCIYAUDUXGNR-SFHVURJKSA-N	532.464	3.480	0	1	KGAF	
CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4c[nH]cn4)nc32)[C@H](O)[C@@H]1O	49762702	XEBIBTRFVZVYQI-QEJHQWKJSA-N	595.708	3.009	0	1	KGAF	
COC(=O)CSc1nnc(Cc2c(NCCC(=O)O)sc3c2CCCC3)n1NC(=O)c1ccccc1	72175676	FDGPWUHPMLUCBC-UHFFFAOYSA-N	529.644	3.345	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1	95772329	ZCYJFEXSTRECPH-MVPDCNEZSA-N	656.806	3.184	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1	95824050	PROAVNUGSAEHPP-GQIGMWPISA-N	613.719	3.385	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95825377	GOLGPKZUGFBYOC-FONBTEPMSA-N	560.651	3.344	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2	95849440	ZJSYKXMVEOUFIY-AXHZCLLHSA-N	517.671	3.411	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC(C)C)O2	95857349	ZINXVNZVRYRPDH-VVBPWWLESA-N	530.626	3.205	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)OC1=O	95913696	YMJKISFVUDJIHL-XLIKFSOKSA-N	600.801	3.230	0	1	KGAF	biogenic,in-vitro
O=C(NC1[C@H]2CC3C[C@H]1CC(C(=O)O)(C3)C2)[C@H](C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066682	KRSITBCUJXKYET-PCWCZMRJSA-N	506.569	3.397	0	1	KGAF	
OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc4c(c3)[C@@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)c2)[C@@H](O)[C@@H](O)[C@@H]1O	100824476	FICNVOULKMUCLH-UFSQMPOCSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3SC)C2)c1	104609894	SOEXWJUFGNXUCA-GGBSJPMNSA-N	535.666	3.332	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1cccc(OC(F)(F)F)c1	104959418	XKROKOAORRDAKG-IBGZPJMESA-N	580.541	3.211	0	1	KGAF	
O=C(NCCCC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N[C@H]1CCCCNC1=O)OCc1ccccc1	104963624	ZCMZHNZWMAUIKC-XZOQPEGZSA-N	605.648	3.050	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1/C(C)=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C	169332411	JVXQNDJAWJPAFF-YYINGDNGSA-N	504.620	3.157	0	1	KGAF	
N=C(N)NCCC[C@@H]1NC(=O)c2cccc3c(Nc4ccccc4)cc(nc23)-c2ccc(cc2)C/C=C\C[C@@H](C(N)=O)NC1=O	169357708	MNUVTPNXWNAOHI-ABYICQJFSA-N	604.715	3.480	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)CON1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	169369984	ASYDZESOXVSRHJ-WHLCLCJOSA-N	587.673	3.363	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@@H]2O[C@@H](C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169706001	XMTXQDIZYVDCJX-AKFWFYANSA-N	509.569	3.095	0	1	KGAF	
COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2cc(-c3cnn([C@@H]4COC[C@@H]4O)c3)ccc2cn1	224468234	BWOPVGWVVWRKBB-RPBOFIJWSA-N	515.570	3.254	0	1	KGAF	
CCN1C[C@@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@]7(OCO[C@@]57[C@H]6OC)[C@H](C[C@H]32)[C@@H]14	504174714	PIUDCIPLFBTYSP-HTZZMPLRSA-N	596.721	3.241	0	1	KGAF	biogenic
COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](C)CO)cc1	584904837	RLIQDSPMEVUJOV-YRIWBWMDSA-N	613.755	3.087	0	1	KGAF	in-vitro
Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587299271	SHXMDVFFKHWSDO-YXFVTTKSSA-N	709.752	3.051	0	1	KGAF	
COc1ccc(-c2ccccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587307663	NXYBWZUKQYLNNF-ZRNVJYDMSA-N	628.630	3.313	0	1	KGAF	
CC(C)(C)OC(=O)Nc1nc(Br)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587318159	OTMAZLWXNMJEIJ-JWZJHMDSSA-N	723.551	3.203	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@@H]2OCCN[C@H]2c2ccc(Cl)c(Cl)c2)cc1F	1857645842	HZXKYOMFVBZNGK-IRXDYDNUSA-N	523.370	3.412	0	1	KGAF	
CC=CC=CC=CC(=O)O[C@@H]1[C@H](N[C@H](CCC(=O)O)C(=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	2356656084	QBDBVPLPOMHRPN-DWHNWNOPSA-N	644.718	3.166	0	1	KGAF	
CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@@H](O)[C@H](C)CC(=O)O	2356703058	JZGZPCJLZNDPKD-DRNUAWAGSA-N	616.833	3.267	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@@H](C1)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356747743	UQWJOPVYLXZYCS-CDAGKVTKSA-N	664.833	3.093	0	1	KGAF	
CC(C)CCc1c2[nH]ccc2cn1O[C@@H]1[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]1O	2356863498	URGLPXJBPQYLTP-JNECDHAISA-N	676.675	3.378	0	1	KGAF	
COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3nc(-c4cccc(OC)c4)nc3c2C(N)=O)cc(OC)c1	3987618	QQVFMNGYKNAGOD-RTWAWAEBSA-N	532.605	3.341	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)cc1	14946404	SMRBDAAALPUZDJ-UIPNDDLNSA-N	546.686	3.102	0	1	KGAF	
CC(=O)NCCCc1cc(Oc2c(I)cc(C[C@@H](N)C(=O)O)cc2I)ccc1O	27623943	YSDGJPMNPANCCT-QGZVFWFLSA-N	624.213	3.417	0	1	KGAF	
COc1ccc2[nH]c(C(=O)OCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1	28648899	VYMXAIGTLQIBJQ-UHFFFAOYSA-N	592.649	3.428	0	1	KGAF	
CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N2CCC(CCF)CC2)C1	29338112	JMZFIOOXUXETFA-FQEVSTJZSA-N	514.733	3.008	0	1	KGAF	
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	31261459	NAIODHJWOHMDJX-OFAQEAKJSA-N	507.627	3.061	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	82125387	BOKGMKMDYWXZHS-QFIPXVFZSA-N	504.635	3.438	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1	82235771	QMSHGYRYZGSOEY-IZZNHLLZSA-N	536.673	3.104	0	1	KGAF	
CCCCOC(=O)NC(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCN(c4ccccc4C)CC3)C2)CC1	89454782	SZWHBCHIFUEZPY-HSZRJFAPSA-N	513.683	3.466	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@H]2O[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]2OC(=O)O[C@]12C	95542537	RDPJHBHYTOFPKV-MYLSCTBDSA-N	720.857	3.231	0	1	KGAF	
CC/C(=C(\c1ccc(OCCN(C)C)cc1)c1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccccc1	95618868	SSRNQFUJUAOPJD-KTCZJIODSA-N	563.647	3.267	0	1	KGAF	world
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O	95833321	YWIAOBXWLAMNAT-YZIHRLCOSA-N	538.670	3.235	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O	95847264	ZCWKABOOQHCRBT-STSQHVNTSA-N	611.739	3.229	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95848623	MTFDVIIDZKMIIW-FXFTYNISSA-N	629.692	3.205	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1	95899421	CDCQWOHUAJQMFS-WHTZKJIOSA-N	526.586	3.327	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104363422	KWOFEBVUMVDEMI-IZZNHLLZSA-N	557.091	3.449	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2CCSC)cc1	104371442	REEBTTVTTXMDFM-AHWVRZQESA-N	554.713	3.018	0	1	KGAF	
CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)ccc1OC	104630057	REVACEXHPCFMQP-NOZRDPDXSA-N	534.613	3.051	0	1	KGAF	
COCCOCCOCC(=O)N[C@H]1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc(OC)c(OC)cc3n2)C1	105130067	DDVNKYBPSDCIQB-SANMLTNESA-N	622.767	3.098	0	1	KGAF	
NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCc1cccc(F)c1	105222271	QXKFJLBPFPERDR-NRFANRHFSA-N	531.544	3.119	0	1	KGAF	
Cc1c(N2CCN(c3ccccn3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	116977379	CTYXPFLAOJFAIC-VWLOTQADSA-N	532.595	3.067	0	1	KGAF	
N=C(N)NCCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccccc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O	118677464	PJVRTAWXJVFOAY-HHFVMFDSSA-N	552.723	3.470	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)c(Cl)c2)[C@H](N)CC3)n1	165574116	SNNWMKAWBPSVPV-GHTZIAJQSA-N	510.447	3.079	0	1	KGAF	
CN1c2c(NC(=O)c3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(F)c3)c2-c2ccccc2S1(=O)=O	169308558	BJYBHGGRPQGFEY-UHFFFAOYSA-N	541.586	3.441	0	1	KGAF	
CC[C@H](C)[C@@H](OC(=O)[C@H](CC(C)C)N(C)C(C)=O)C(=O)N(C)[C@H](C(=O)N1CCC[C@@H]1C(=O)N1C(=O)C=C(OC)[C@@H]1C(C)C)C(C)C	238758297	VMCRBPTYWASLCC-WASDLBAHSA-N	648.842	3.235	0	1	KGAF	
CC(=O)O[C@H]1[C@H](CO)O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]1O	257550341	TZFLXDBCBUACKU-YWIDFFNNSA-N	795.020	3.135	0	1	KGAF	endogenous,in-man
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CNC(=O)/C=C/c7ccccc7)[C@@H](O[C@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	299806089	DNAFRLCARBKFOZ-XHWDJYPTSA-N	998.217	3.079	0	1	KGAF	
COc1ccc(/C=C/C(=O)NCc2cn([C@]3(C(C)C)Oc4c(cc5ccc(=O)oc5c4CN4CCN(C)CC4)C3=O)nn2)c(OC)c1	473089655	SKAPTHYQYAAOEU-IQFISQLISA-N	642.713	3.063	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](n2cc(-c3ccco3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	473157233	UHSRXZYOLVCMBB-LDELFJDGSA-N	601.553	3.028	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4ccc(Cl)cc4Oc4cc(O)cc(O)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286716	SJHMBMLQATXLPJ-NJKJOPCWSA-N	679.030	3.010	0	1	KGAF	
COC(=O)c1ccccc1-c1ccccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308665	SRBZUDQWZZSFSR-DPCMOAADSA-N	656.640	3.091	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cccs2)(C2CCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317918	NIJYXSYGICWFLB-BRQHUYLZSA-N	596.654	3.043	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC	587573432	WMJGRINGSXXDHR-HRFSGMKKSA-N	533.468	3.253	0	1	KGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1	1772625315	IIHJPMNOLFWOFY-INIZCTEOSA-N	526.018	3.496	0	1	KGAF	
O=C(N[C@@H]1CNC[C@@H]1O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1	1772639347	LRYSXEPMNGTMIU-YADHBBJMSA-N	520.952	3.042	0	1	KGAF	
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccccc1C(F)(F)F	1772643651	RRSRQHDMQRCRMW-FAWCNTJRSA-N	562.610	3.368	0	1	KGAF	
O=C(Nc1cc(C(=O)N2C[C@@H](O)[C@H](O)C2)nn1-c1ccccc1)c1cc(-c2ccccn2)c(F)cc1Cl	1772646779	JZMNKZFIRBQOIY-DHIUTWEWSA-N	521.936	3.157	0	1	KGAF	
COc1ncc(-c2ccc3ncn(CCCN4CCOCC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857645494	HDEQULMOKHUMPN-UHFFFAOYSA-N	571.606	3.268	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3nc(CC(=O)O)cs3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	1857646897	BWJMCDMFWSDHEP-RNAPXVLBSA-N	540.550	3.310	0	1	KGAF	
C/C=C/C(=O)N[C@@H](CC(C)C)[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]4C[C@@]43C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C	1857774366	KVFMMVBQJHPLEB-SJHNTIOKSA-N	779.880	3.311	0	1	KGAF	
C[C@@H]1OC(=O)[C@H](Cc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](C)OC(=O)[C@H]1NC(=O)c1cccc(NC=O)c1O	2356523730	CDFGTWCLDDDNOL-IVCNXGPXSA-N	574.586	3.020	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@@H]2[C@@](C)([C@@H](O)C[C@H]3OC(C)=O)[C@@H]2C[C@H](O)O[C@@H]3C[C@@H](C4=CCOC4=O)C(C)=C3[C@]12C	2356568676	OVOJZOGJIHRBMM-MTWFJJGUSA-N	600.705	3.151	0	1	KGAF	
O=C(N[C@H](CO)C(=O)O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O	2356600158	BWJLSHHSCDHIIP-PFATUAPWSA-N	558.978	3.480	0	1	KGAF	
CN(C)[C@@H]1[C@H](O)[C@H](O)[C@H](O[C@]23C=CC=C2c2c4ccc(c2Cl)[C@@H](O)COC(=O)C[C@@H](N)c2cc(O)c(c(Cl)c2)O[C@H]43)OC1(C)C	2356682341	SGICAIWTPRUYBA-OFNMBAOVSA-N	663.551	3.308	0	1	KGAF	
C[C@]1(CO)C[C@@H]2CCC[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)[C@H](C[C@@H]5CNC(=O)C5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]2(C)[C@@]13C	2356769099	YXMSNPRVOWLFSW-ZDQPXEBCSA-N	774.005	3.001	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@](O)(Cc5ccccc5)C[C@H]4O2)C(C(=O)O)=C3C1	2356777484	XAJRZYJEZVIRNC-JHGBWERUSA-N	662.872	3.428	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NC[C@H](O)c1cc(Br)c(OC[C@H]3COC(=O)N3)c(Br)c1)=NO2	2356794428	LFFNXWKCXJPCDU-PYVKNQMCSA-N	775.039	3.270	0	1	KGAF	
Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@]2(O)CO)c1	2356870205	XOIXRLGXCRKHRA-GNBQLURNSA-N	740.718	3.436	0	1	KGAF	
COc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc1OC	4500293	XOLQTBDIRPKGBM-SXOMAYOGSA-N	575.662	3.475	0	1	KGAF	
CNCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)C(=O)c1nc2ccccc2s1	14954571	BBMSXOFCPWEDJA-SMIHKQSGSA-N	535.714	3.175	0	1	KGAF	
COc1ccc(OC[C@H](O)CN2CCN([C@H](CNC(=O)c3ccccc3OC)c3ccccc3)CC2)cc1	26168145	LTJWHBFHFPCPBT-UFHPHHKVSA-N	519.642	3.232	0	1	KGAF	
CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C1CCCCC1	26296277	AXYPLAIABYULIK-HZFUHODCSA-N	609.768	3.388	0	1	KGAF	
CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@](C)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C	27633656	BZWMWBUXAIKSBR-OGWQUXDTSA-N	641.895	3.263	0	1	KGAF	
CCCCN1C(=O)N(Cc2cccc(C(=N)NO)c2)[C@H](Cc2ccccc2)[C@H](O)CN1S(=O)(=O)c1cccc(O)c1	28367926	CQJJNPFCHLLUSV-KAYWLYCHSA-N	581.695	3.312	0	1	KGAF	
CSc1ccc(NC(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)CCCC2)cc1	28711602	JGINCGJWTJZBCW-AREMUKBSSA-N	567.756	3.409	0	1	KGAF	
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CNc1ccc(Cl)cc1	49756620	LAFSCMZHEIPNLT-DALVHJDLSA-N	513.974	3.029	0	1	KGAF	
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(F)(F)F)cc2Cl)cc1	49863812	QQPIMULISSQJNK-ZQGJOIPISA-N	504.929	3.087	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COC[C@@H]7CCC[C@@H]5[C@H]76)CO4)[C@H](O)[C@H]3O)c2c1O	85511004	RTSUREAXDVMPRP-XWRPKLOCSA-N	722.784	3.125	0	1	KGAF	biogenic,in-vitro
CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@H](O[C@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C(=O)O)C[C@@H]1O	85939782	JAJHTUPNVRLALX-LTLMUYQFSA-N	650.850	3.001	0	1	KGAF	in-man
COc1cccc(N(C(=O)CNC(=O)c2cccc(CCS(=O)(=O)O)c2)C(=O)N(C)c2ccccc2)c1	89455163	YQAJWWFNNNYMFB-UHFFFAOYSA-N	525.583	3.145	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccn(-c3ccc(F)cc3)c2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	95548339	MDIRMTMAUIDUHR-KRXYOAFOSA-N	738.783	3.397	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccc1)CC31CN(S(=O)(=O)c2cccs2)C1	95602304	AJSVJZPHHUQRAM-NRFANRHFSA-N	523.636	3.370	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)CCCC/C=C\CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C	95606683	TYPCHVOQBNWVPM-QUJPWFPNSA-N	795.923	3.228	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1	95606794	KJJKIDWSYKGDGR-QFBGSKKPSA-N	817.981	3.232	0	1	KGAF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN)N1C(=O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O	95610404	HYEMGSSIXOAQOT-LQWITFIISA-N	837.975	3.178	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)Cc1cncnc1	95708344	LMCYGWFVACRRKL-MPCDZSKCSA-N	514.623	3.183	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95754204	WCIPZIUGQUIAMY-ZENTWMBTSA-N	655.195	3.215	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)O3)cc1	95820874	LRVBMWIPYPVUEO-SEAFADMZSA-N	639.837	3.483	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C1=O	95837824	JCPCFJDTVBCPKG-IEGUWTFLSA-N	572.709	3.174	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95847620	SQBTVDLOUYEYHC-ANSQWYIGSA-N	570.643	3.014	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95860503	BUDNDDODQLXQHW-GNBJCERTSA-N	599.710	3.405	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N[C@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c2)cc1	101425000	NSWHJFJPCSXWJG-LHUKNYEISA-N	502.589	3.299	0	1	KGAF	
COc1ccc2nc(NC(=O)CCCNC(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)sc2c1	149064463	ZKPHMJAXPXACLF-UHFFFAOYSA-N	511.629	3.490	0	1	KGAF	
COC1=CC(=O)N(C(=O)[C@H](OC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H]1Cc1ccccc1	163783393	LQKSHSFQQRCAFW-SVDDBCNTSA-N	837.072	3.257	0	1	KGAF	
C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	169299663	LTIGQXAZCWNCKZ-FEKITDNBSA-N	510.606	3.410	0	1	KGAF	
Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2=O)nc(N2CCOCC2)n1	220738281	PTVOALIUHBHIKV-UHFFFAOYSA-N	542.518	3.318	0	1	KGAF	
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](CC[C@@H]6[C@H]5CC[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@@H]3C)C[C@H]2O)C[C@@H](O)[C@H]1O	254025879	WDJUZGPOPHTGOT-CHXHAQCYSA-N	764.950	3.247	0	1	KGAF	
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@H](OS(=O)(=O)O)[C@@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	255218998	HYOCMBNXSGMCAY-BQPJHIBHSA-N	532.740	3.323	0	1	KGAF	
Cn1cc([C@@]2(c3ccc(Cl)cc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C(=O)O	587283017	BDAQKBUKJCLNLJ-XLVSDDPCSA-N	714.507	3.183	0	1	KGAF	
C[C@@]1(Cc2cc(Cl)cc(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283913	DBOVNDZGXOIUMS-CTQXOZRDSA-N	619.450	3.204	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccccc4Cl)nc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587285880	NEYVOHWGNJPAFK-PUJFXAHDSA-N	634.037	3.353	0	1	KGAF	
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Cc1ccc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587310685	JNDOWSAMTRDMLX-LMQCMXTLSA-N	612.631	3.148	0	1	KGAF	
O=C1c2c(c3n(c(=O)c2O)[C@]2(CC[C@H]4C[C@@H]42)N(CCN2C(=O)c4ccccc4C2=O)C3=O)CCN1Cc1ccc(F)c(Cl)c1	1772626910	SQKVNEWNPLSTGA-IKHMLKTCSA-N	617.033	3.380	0	1	KGAF	
CCO[P@]1(=O)NC(C2=C(O)[C@@H](C3CC3)N(CCC(C)(C)C)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21	1772647543	RVLYWDACPXMLBE-XRSWDHFMSA-N	524.580	3.415	0	1	KGAF	
COCC(=O)N1Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2C[C@H]1C	1772648212	WMGUSMNEKHKMHA-CQSZACIVSA-N	511.520	3.399	0	1	KGAF	
O=C1CN(C(=O)[C@]2(S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CCC3(CCNCC3)C2)CCN1	1857745214	BREHMQCNMVZYJD-SANMLTNESA-N	581.613	3.402	0	1	KGAF	
O=C(NCc1ccccc1)c1ccc(N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)nn1	1857768961	DUHDTZSQORPOGX-UHFFFAOYSA-N	506.415	3.224	0	1	KGAF	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccc(F)cc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccc(F)cc34)C[C@H]12	2356554663	VFABKFCAGLDENT-ARNWARMLSA-N	700.746	3.328	0	1	KGAF	
Cc1cc2c(c(O)c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1C)O3)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1O)O2	2356648390	YSURVZRGQKOUAG-PLZYPZQPSA-N	566.559	3.149	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C=C[C@H]1C	2356693528	JJEXXRLQYFLSMX-BJGUVVJWSA-N	664.877	3.185	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H]([C@@H](C)CC)NC1=O)C(=O)O	2356807363	WHFXVNGDVHVYFT-ZGFDLESCSA-N	806.018	3.067	0	1	KGAF	
CCc1cc(O)cc(C2(Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@](O)(C[C@@H]5CNCN5)[C@H](O)[C@H]4O)cc4oc(-c5ccc(OCCc6ccc(N)[nH]6)cc5)cc(=O)c4c3O)CCCC2)c1	2356868962	XGMKQCYYTQOYOV-DFDARYQNSA-N	842.899	3.364	0	1	KGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCCCC2)[C@@]31C	66138626	SXCFEYBOBRDZTD-ZQBNOCPASA-N	560.699	3.218	0	3	KGAF	
COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95892602	LFEIONKODBOYFX-UNWVZKJWSA-N	514.554	3.003	0	3	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	777677	WFJJVDOPMTYUIH-ZCYQVOJMSA-N	522.646	3.234	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1N)OCC	4201482	TVUKTVBMHLHDHO-GMAHTHKFSA-N	503.536	3.337	0	1	KGAF	
COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)CCc3ccc(cc3)Oc3cccc(c3)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1	26935078	YXOLLYDRXXAKDA-GHTOCUPCSA-N	685.822	3.018	0	1	KGAF	
COC(=O)C(C)(C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12	28567467	YMGJKVPXVWOESY-MVLFEYDTSA-N	638.408	3.449	0	1	KGAF	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	40914796	UDRTUFZNVUDRLU-AUWCISTISA-N	516.038	3.303	0	1	KGAF	
COc1cc2c(cc1OC)[C@H](CC(=O)NCCCCCCN)N(S(=O)(=O)c1ccc(C)cc1)CC2	40976687	CLHRVZPDIUCNJO-QHCPKHFHSA-N	503.665	3.326	0	1	KGAF	
CC1=CC[C@H]([C@](C)(O)[C@H]2CC[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)OC(=O)C=C[C@@]56C[C@@]46C[C@H](O)[C@]23C)OC1=O	66073757	QCYCYOUXODNCMX-LDUYZNKBSA-N	514.659	3.452	0	1	KGAF	
COc1cc2oc(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(=O)NCc3ccccc3)c(C)c(=O)c2cc1O	71341410	AKVSKLAKIQXOGR-NRFANRHFSA-N	514.534	3.042	0	1	KGAF	
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](OC(=O)NC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	95542136	USVPYIGNNBFLAL-DGZIGSSISA-N	807.890	3.260	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95754731	MHWCNAZAHRWTDB-WZOHSFFVSA-N	516.683	3.404	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O	95834155	YTYKLMHRHBYYNG-OHUGHZGNSA-N	544.693	3.246	0	1	KGAF	
CNC[C@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(COC2(C)CCCC2)C(C(=O)O)=C3C1	103524687	AEYJWORWYUMNJF-XHNMAHFRSA-N	500.684	3.093	0	1	KGAF	biogenic,in-vitro
COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ncc(C(=O)Nc3ccc(C(=O)O)cc3)cc21	114518726	TUJKWHFTUCQLPS-UHFFFAOYSA-N	503.920	3.282	0	1	KGAF	
C[C@H]1CC[C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1	119257359	IDGKMGZVTKHZDA-IMIBVCPKSA-N	559.788	3.479	0	1	KGAF	in-man
COc1cc(CN2CCN(C)CC2)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1	138432336	IIWFUABEXAAYNH-UHFFFAOYSA-N	519.631	3.325	0	1	KGAF	
Nc1nccn2c([C@H]3CC[C@@H]4C[C@H](O)C(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	145459090	OJEKVHYUYBLOHH-UHOSZYNNSA-N	551.529	3.484	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccoc3)C(C)=C1C2(C)C	169365474	XHNGVWKKFMXJRK-JDIPGYPESA-N	843.879	3.329	0	1	KGAF	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O	169632476	GPSKQWIOURHOEX-IDTLJSOTSA-N	648.727	3.137	0	1	KGAF	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc2ccc3ccccc3c2)[C@@H](O)[C@@]1(C)O	204975042	BKIGDOIHTKNDLB-ZIBUXPBJSA-N	658.649	3.351	0	1	KGAF	
Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(O)c1	587240206	GXSGAPGMIBCGKK-UHFFFAOYSA-N	513.598	3.175	0	1	KGAF	
Cc1c(O[C@@H](C)[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCCC3	587312657	BRCQPXWIZOJKOV-LZIDAMSZSA-N	716.736	3.416	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCC(C(N)=O)CC3)nc12	587789997	BDGAEPNAPVZKHQ-SZNDQCEHSA-N	528.426	3.230	0	1	KGAF	
CCCN(C)Cc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccc1C	653853292	LNJKECQOPZXNIY-DEOSSOPVSA-N	510.635	3.273	0	1	KGAF	
Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1[C@@H]1c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962970260	OBTZXNPMDBVCBH-BBSHIGFISA-N	651.116	3.087	0	1	KGAF	
NC(=O)[C@@H](c1ccccc1)c1ccc([C@@]2(c3ccccc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963221048	VTAANIXQTJYCEO-UCDUTVGFSA-N	531.616	3.077	0	1	KGAF	
COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC3CCN(CC(=O)O[C@@H](C)CCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)cc(OC)c3c1OCO3)OCO2	1772582542	SOBZIGUYFWBCNT-NRFANRHFSA-N	841.801	3.091	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@H](Cc3cc5ccccc5[nH]3)N3C(=O)[C@@H]5[C@H]6CC[C@@H](O6)[C@@H]5C3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	1772621959	BWCROLDCLFGNDX-LVLFLPSHSA-N	735.746	3.485	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	1857624025	JUMRSGDJJITQFW-JXJWFERYSA-N	738.956	3.408	0	1	KGAF	
CCN1C[C@]2(CC)[C@@H]3C[C@H]4[C@H](OC(C)=O)[C@@]56CC[C@@H](C[C@]5(O)[C@]3([C@@H](OC)C[C@H]2O)[C@@H]41)[C@H]6OC(=O)c1ccccc1	2356356229	YROYERYZKWCGSI-VNPROFQDSA-N	553.696	3.191	0	1	KGAF	
C[C@H]1CCC(O)=C2C(=O)O[C@]34C[C@H](C)[C@]5(C)O[C@]23[C@H](C1=O)[C@H](S[C@@H]1[C@H]2[C@@H](O)[C@]3(C)O[C@]67C(=C(O)CC[C@@H](C)C(=O)[C@H]16)C(=O)O[C@]27C[C@@H]3C)[C@H]4[C@@H]5O	2356377532	COKOHIJJDUBFRH-HNPWGYEKSA-N	726.841	3.019	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C5=C(CC[C@@H]43)[C@H]3CC(C)(C)CC[C@]3(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC5)C2(C)C)[C@H](O)[C@@H](O)[C@H]1O	2356405733	CESLMJOIHBNCGO-PXZYQAMJSA-N	750.967	3.098	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(C)[C@@H](C(C)=O)CC[C@]2(O)[C@]2(O)CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12	2356428718	VBCXOSHRKXVLTQ-AJCQZCBZSA-N	526.626	3.122	0	1	KGAF	
COC(=O)C[C@H]1[C@@]2(COC(C)=O)[C@]34O[C@@]5(C)O[C@@]26C[C@@]1(C)[C@@H](OC(C)=O)[C@@]6(OC(C)=O)[C@H]1OC(=O)C(=C(O)C(C)C)[C@H]([C@](C)([C@H](OC(C)=O)c2ccoc2)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@]14O5	2356460541	ZJODDJRKMLLYCL-YIPHAKHFSA-N	930.906	3.144	0	1	KGAF	
C[C@@H]1CC[C@@H]2[C@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@@]6(C)[C@H]5CC[C@]43C)N2C1	2356479894	IDGKMGZVTKHZDA-GLPODMFRSA-N	559.788	3.479	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@@]1(OC3(C)C)[C@@](C)(O)C[C@@H](OC(C)=O)[C@H]2OC(C)=O	2356489095	JLOITWJNBYVRLW-HWWUITAYSA-N	710.729	3.114	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)OC(=O)C(=CC[C@@H]43)[C@H]56)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1	2356639432	PUKRXQDEPWUWRC-AZVNUSSPSA-N	792.916	3.213	0	1	KGAF	
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1O	2356687814	CEMJRABGGWOEJQ-LDQFSHNISA-N	634.851	3.463	0	1	KGAF	
O=C1C=CCCCCC[C@H]2O[C@@]3(CCCCC[C@H]([C@H](O)CCCCCCCOC[C@@H](COS(=O)(=O)O)NS(=O)(=O)O)OC(=O)CN1)CCC[C@H]2O3	2356789350	DDUMYNUPRYOLIY-JYBVLBACSA-N	770.961	3.448	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O	2356837730	LMMCNMUFVXJCSR-GFTLAFLXSA-N	627.779	3.404	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c([C@H](CCO)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C](N)C=C1	2356874828	WNNAQMPWAZHQQB-DWAGOCEXSA-N	631.706	3.156	0	1	KGAF	
CC(=O)N(CCCCNC(=O)[C@H]1CSC(c2ccccc2O)=N1)CCCCNC(=O)[C@H]1CSC(c2ccccc2O)=N1	25992085	LLLVWPRMQMUHDD-DNQXCXABSA-N	611.790	3.163	0	1	KGAF	
C[C@@H](c1ccccc1)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	27561535	AEWCNAURTILZJX-FJGHPGDJSA-N	648.760	3.316	0	1	KGAF	
CCOC(=O)C1CCN(CC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC)n2cccc(NC(=O)c3ccc4ccccc4c3)c2=O)CC1	28017905	NYMDUNGZNSTSRO-KAYWLYCHSA-N	618.687	3.009	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1	28643491	ORFFWAWVEJAVBU-FADBTOOJSA-N	560.736	3.063	0	1	KGAF	
O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]12O3	38147215	XBNKEGBHBSCOGY-HGQALCJKSA-N	541.092	3.364	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C/C=C\[C@@H](OCCC4=CCOC4=O)[C@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)/C=C(\C)CCO)CC1	44351100	OYYWQQXSIYGSJF-WOOZZSENSA-N	642.742	3.195	0	1	KGAF	
CNC(=O)Cc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(COC(=O)c3ccccc3)cc2)C2CC2)c1	82153838	PLWDWVSFSKWXST-MUUNZHRXSA-N	589.092	3.482	0	1	KGAF	
Cc1ccccc1Nc1nc2cc(C(=O)NCc3cccc(C(N)=O)c3)ccc2n1CCN1CCOCC1	82191424	SPGSKEACLQJPCG-UHFFFAOYSA-N	512.614	3.449	0	1	KGAF	
CCc1cc2cc(-c3c(C)nc(NCCCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1	84689954	VERWYULUARLBAL-XQJRBRMLSA-N	509.529	3.425	0	1	KGAF	
CCN[C@H](COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H]1[C@@H](C(=O)O)C=C[C@H]1c1ccnc(N)c1	85596566	HPUHXKSNIOQPNP-KJXLOSCQSA-N	780.916	3.240	0	1	KGAF	biogenic,in-vitro
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95836829	DPCJYFXLXUKVAP-QQMNAOGKSA-N	550.077	3.229	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95846588	LWKACWSSJQZAMU-DGUDUIIESA-N	582.654	3.164	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95856268	PKTRFCGFRBZOLH-OHUGHZGNSA-N	546.690	3.066	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95856451	HBYOCZCBZSNSMO-RXYILKCJSA-N	565.692	3.409	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2	95862116	DPHASUMHFAYXMZ-SAHWJRBASA-N	544.653	3.134	0	1	KGAF	
CC(C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H]([C@H](O)c2ccccc2)NC(=O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C	95918577	YCOHIMQJGPGODE-WYGKGXFMSA-N	584.717	3.067	0	1	KGAF	biogenic,in-vitro
COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@H]4CC[C@@H](NS(C)(=O)=O)CC4)n3)cc2CC1	101423994	LYLIFNOPVZHTGW-MXVIHJGJSA-N	523.103	3.193	0	1	KGAF	
Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl	103226197	CDGGKZAWLHCECH-UHFFFAOYSA-N	607.139	3.259	0	1	KGAF	
CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	104448031	QYKJIXCDNAHVDR-HHHXNRCGSA-N	575.710	3.475	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	104454529	CESBLNRLWWVRKI-YZNIXAGQSA-N	622.738	3.414	0	1	KGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CCNC(=O)OCc1ccccc1	104612145	NAQSWDHCUHUGRQ-DXXVALNZSA-N	555.672	3.021	0	1	KGAF	
CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])ccc2CC3)cc1	149971293	BJECDVVZGRGSAK-UHFFFAOYSA-N	576.547	3.209	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC	150529073	KHLJXSVWOGJLNX-PLWYTWDASA-N	882.028	3.077	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCCC5CCNCC5)CC4)CCC3)CC2)cc1	150566995	DCRMWXPALBAKDE-YALZGCRRSA-N	726.924	3.291	0	1	KGAF	
CC1=C(CC(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1	150591545	BZVCHJQZXXJKQV-NKVSQWTQSA-N	625.540	3.102	0	1	KGAF	
COc1cc([C@H]2c3c(cc4c(c3OC)OCO4)C[C@H](COC(C)=O)[C@@H]2COC(C)=O)cc(OC)c1O	169356265	CVKBCUSNCVHWLY-KGVIQGDOSA-N	502.516	3.193	0	1	KGAF	
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](NC(=O)CC[C@H](NC)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	207686986	FPLBRCJNODNRQZ-VNZVPZCPSA-N	639.812	3.038	0	1	KGAF	in-vitro
CO[C@@H]1C[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=C[C@H](O)[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O	255191363	AAFWYAODWHKZTF-HHMCRJRMSA-N	794.932	3.004	0	1	KGAF	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCNC)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	299808577	VKIZMBPYIWZGQQ-WHMVJVQLSA-N	637.903	3.412	0	1	KGAF	
CC(C)(C)[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CC=CC[C@@H](CC(=O)NCCO)C(=O)N1	299813256	CVQBTCWWPXPMOS-NUKCWJJBSA-N	591.705	3.433	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1	299883608	RPWAGVGOCBPMGK-FOVJLYNBSA-N	559.132	3.304	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(C)=O)[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1O)[C@H]3OC(=O)c1ccccc1	473136368	QJYGVFKXJUMXAN-XJQORQGESA-N	610.656	3.000	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)ccc2N2CCCCC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281258	BSVGYXWPMLJHDV-PUJFXAHDSA-N	684.536	3.390	0	1	KGAF	
CCC[C@]1(c2ccc(Br)cc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292445	XWVGZLWXWAQGKP-CVIZDBQZSA-N	661.473	3.493	0	1	KGAF	
Cc1nc2ccc(-c3ccccc3)cn2c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300986	CNPUOHIVGMUWDF-RODMRSBDSA-N	652.656	3.260	0	1	KGAF	
COc1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1	587317330	JVINQSZCQBJLHI-YPIPHNJBSA-N	634.659	3.374	0	1	KGAF	
CCOC(=O)N1CCN(C[C@@]2(c3ccc(S(C)(=O)=O)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	587608967	UBRCWXWAKUPYOR-IRPSRAIASA-N	566.632	3.427	0	1	KGAF	
COc1ccc2c(c1OC)[C@]1(C=C(CO)O[C@H](CN3CCN(Cc4ccccc4)CC3)C1=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963776332	MUOLUUYUAASFRI-VZWFPNHASA-N	664.759	3.310	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(Sc3ccc(O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1857581054	ZNXPYSDWAOLUCJ-WSGIOKLISA-N	548.566	3.005	0	1	KGAF	
CN1Cc2c(ccc3c2OCO3)[C@H]2[C@@H](OC(=O)CCCC(=O)OCCOCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)Cc3cc4c(cc3[C@H]21)OCO4	1911583492	GWNQMXMSKCJETJ-CHHQVBBHSA-N	779.777	3.146	0	1	KGAF	
CC(C)C[C@@H]1C(=O)O[C@H]([C@H](C)CCCC[C@H](C)O)C[C@H](O)[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	2356326113	UZCOJEWMPWMEGB-OBRLPPCTSA-N	532.722	3.477	0	1	KGAF	
C[C@H]([C@@H]1C[C@H](O)C(C)(C)O1)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35CC[C@@]12C	2356426190	ZCLRRHPKFWIDME-HNYOESFXSA-N	636.867	3.146	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@@]4(C)[C@H]5CC=C6[C@@H](CC[C@]7(C(=O)O)CCC(C)(C)C[C@H]67)[C@@]5(C)CC[C@@H]4[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	2356438359	CHJQTNXEPROGGR-RHLJOKIISA-N	736.940	3.131	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COC[C@@H]7CCC[C@@H]5[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O	2356553214	RTSUREAXDVMPRP-FMQAIKSUSA-N	722.784	3.125	0	1	KGAF	
CC1=C[C@H]2C(=O)O[C@H]3C[C@H](CC=C(C)[C@H](O)[C@@H](C)C=CC=C4CO[C@@H]([C@H]1O)[C@]42O)O[C@@]1(CC[C@H](C)[C@H]([C@H](C)CO)O1)C3	2356703120	MIEFYUZHUKVJBC-NXGURLGUSA-N	588.738	3.114	0	1	KGAF	
CNC(=O)[C@H](O)[C@H](O)C(=O)NCNC(=O)C[C@@H]1[C@H](OC[C@@H]2O[C@H](OC(C)C)[C@H](C)[C@H](C)[C@@H]2C)O[C@H](CO[C@@H]2O[C@H](CC(C)C)[C@H](C)[C@H](C)[C@@H]2C)[C@@H](C)[C@H]1C	2356705081	TYQXFZPBEUDHAC-HOXREPNOSA-N	772.034	3.418	0	1	KGAF	
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	2356706073	QVFXLCOUPPJSPT-LSCGWGKXSA-N	582.569	3.317	0	1	KGAF	
CN(C)CCNC(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	2356843951	NRADUZCEAWOTPI-QMSNKXFJSA-N	508.729	3.001	0	1	KGAF	
CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c(=O)n(C)c1=O	8626748	QWKBQUCRFJNCKS-UHFFFAOYSA-N	546.424	3.411	0	3	KGAF	
COc1cc([C@H](CC(=O)N2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC	13661532	BHQOSJBGUGLFDF-SFHVURJKSA-N	513.543	3.217	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	64468994	QGCDGVHOEZPIJW-HOOSLVGPSA-N	611.739	3.229	0	3	KGAF	
O=S1(=O)c2ccc(Br)cc2OC[C@H](Cc2ccccc2)N1Cc1cn(CCC2OCCCO2)nn1	96020698	YWRZTNBXUZZPFS-NRFANRHFSA-N	563.474	3.388	0	3	KGAF	
C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	786924	DWQQZQOIQZNRPS-ZBLYBZFDSA-N	514.626	3.072	0	1	KGAF	
CCCCN1CC[C@@H](N2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc4c(c3)OCO4)C2=O)C1	13489198	GAKHBMFZNOOAIA-RRBBIIPZSA-N	500.599	3.456	0	1	KGAF	
COc1ccc(N(C(=O)Nc2cc(Cl)nnc2SCC(N)=O)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1	28367147	QMUUGXZUWCOAQL-GOSISDBHSA-N	668.180	3.118	0	1	KGAF	
O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	36330751	FSRYIHNQMJZZLI-SVBPBHIXSA-N	566.699	3.424	0	1	KGAF	
O=C(NCCCC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N1CCNCC1)OCc1ccccc1	82085056	RBQAMLCEXMZOOZ-HXUWFJFHSA-N	525.631	3.030	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cnccn4)C3)nc(NCCCc3ccccc3)c2cc1OC	82119143	MLCNJVLIAOTNIK-FQEVSTJZSA-N	513.602	3.490	0	1	KGAF	
C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C)c1ccccc1	82236934	JZWLFJCSOBOOKZ-KHCICDEESA-N	513.038	3.134	0	1	KGAF	
Cc1nc(NC(C)(C)c2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1	84690446	QUPURBPPVVOXNH-VIDZHXABSA-N	506.632	3.318	0	1	KGAF	
CC(C)CNC(=O)[C@H](CCS(C)(=O)=O)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1	95606905	SJBMDVVYJCULOW-JDRBWAEDSA-N	745.940	3.219	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)CNC(=O)c3ccc4ccccc4c3)C(C)=C1C2(C)C	95613377	DGYGYPINCBVKLM-MVDOMFIOSA-N	827.880	3.148	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1	95677463	IBEFNTNFDPOULD-BEVDRBHNSA-N	505.395	3.026	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95754125	FKJHQXRSTKRGFV-CGQTXMLISA-N	649.763	3.105	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95855378	OSOZDPAMGFFICY-NOMHHCBYSA-N	617.746	3.037	0	1	KGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1	95886685	NECOSCBZKAAWKZ-HTCHUFIESA-N	550.677	3.358	0	1	KGAF	
CN(C)CCn1ncc2c(N3C[C@@H]4CC[C@@H](C3)O4)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21	100096548	NIHHQWZEUOCDGK-VXKWHMMOSA-N	513.606	3.462	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cccc(F)c3)C1=O)N2	101996603	SLSWEFIKXQPHSJ-PXQYLUNASA-N	574.656	3.369	0	1	KGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@]34O[C@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	102730970	AOUYWWJPLUTFAB-DEPZXHGHSA-N	586.634	3.396	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1	104332063	DSJROGBDGFAQIX-IZLXSDGUSA-N	593.725	3.163	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC	104598891	UYMBIEANIMKRCC-CCDWMCETSA-N	565.648	3.473	0	1	KGAF	
COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)cc(C(=O)N2CCOCC2)c1	138192713	DZZXHYNOXNKGSE-UHFFFAOYSA-N	520.571	3.050	0	1	KGAF	
COc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1	147850535	UAFDWTTZIJTWGE-UHFFFAOYSA-N	514.552	3.470	0	1	KGAF	
C[C@@]12CC[C@@]3(C(=O)O)CC[C@@](C)(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]3C1=CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@@H]3CC[C@]12C	255257443	OZBCNHSINXPGIA-RWVQNNDNSA-N	650.850	3.003	0	1	KGAF	
C[C@H]1C[C@@H]2[C@]3(O)[C@H]1OC(=O)/C=C/C=C\[C@H](OC(=O)c1ccccc1)[C@H]1CC[C@@H](C[C@@](C)(O)[C@]4(O)[C@H]5O[C@@]6(c7ccccc7)O[C@@H]4[C@H]([C@@H]4O[C@]4(CO)[C@H]3O)[C@]2(O6)[C@@H]5C)[C@@H]1C	255286752	ZDIWBBJUVBDSOV-DSCQPWCBSA-N	814.925	3.305	0	1	KGAF	
C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC=CC[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1	299814181	GGQZATUPSKWRKH-UWIXBZKZSA-N	510.606	3.108	0	1	KGAF	
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cc2)nc(CNC[C@H](O)CO)nc1OCCOCc1ccccc1	299872451	XBHGLKKADPOTCH-DEOSSOPVSA-N	624.716	3.425	0	1	KGAF	aggregator
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(O)cc3[nH]2)NC(=O)OC(C)(C)C)cc1	586932986	VFVFLMOPFPWUIE-KRWDZBQOSA-N	530.651	3.296	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)[C@H](C)O)cc1	586933989	AJVPYQKZIVNQDR-RCDICMHDSA-N	551.046	3.426	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(Br)ccc(Br)c3[nH]2)[C@@H](C)O)cc1	586939761	WQFYMZJKPRDYBX-YMTOWFKASA-N	519.215	3.497	0	1	KGAF	
O=C(c1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1)N1CCN(CCO)CC1	587001644	OTXJVRQZECBOOO-DAFODLJHSA-N	513.392	3.017	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(C(F)(F)F)cc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288046	DKPQDBNRUDOESA-RNPBDUJBSA-N	669.399	3.419	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(COc4c(F)c(F)cc(F)c4F)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288404	DMKOJBCZZNEOPT-GCIGAXAKSA-N	690.551	3.366	0	1	KGAF	
C[C@H]1N(C(c2ccccc2)c2ccccc2)C[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587302957	YBKWXFDSEUISLL-IHWPMQRTSA-N	667.711	3.128	0	1	KGAF	
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	618016124	ZVTDLPBHTSMEJZ-JMHDWVKXSA-N	731.844	3.144	0	1	KGAF	
CCc1cc(-c2noc(-c3cc(OC)c(C4CCCC4)cn3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	653850054	GIEVGCMVIDYUEW-FQEVSTJZSA-N	510.591	3.184	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1nc2ccc(Br)cc2[nH]1	961957091	ZDSYOLKTZQGLAX-SDHOMARFSA-N	576.451	3.106	0	1	KGAF	
CS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)[C@]1(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc31)C(NC=O)=CO2	963699184	BCIRIYVATOPXAI-RLSUVSHZSA-N	684.727	3.106	0	1	KGAF	
C[C@@H]1CN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CCN1C	1772644167	YVJJESRYSKYSSF-OAHLLOKOSA-N	558.977	3.262	0	1	KGAF	
CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21	1857582023	YIGXMYHRAHEYBY-BQYQJAHWSA-N	819.928	3.496	0	1	KGAF	
CCN(C=C1C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21)CC	1857624338	AXBPEUZAQAUXCU-ZLJSHSKUSA-N	670.829	3.428	0	1	KGAF	
CCC=CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O	2356312075	WFGNMSCJASVFQK-HNFCSXEZSA-N	975.886	3.142	0	1	KGAF	
CN[C@H](C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C	2356437199	KMULXIYSBJRYMS-WXIAYYLYSA-N	573.823	3.086	0	1	KGAF	
COC(=O)[C@H](CCSC)NC(=O)[C@@H](C)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356461362	CVMVJWJNMJULBS-VZPUWSDOSA-N	601.722	3.074	0	1	KGAF	
C[C@H]([C@@H]1CCCCCN1C)[C@H]1C=C[C@H]2[C@@H]3CC=C4C[C@@](O)(O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C	2356534854	KHHQBLYQUYGHNU-AGKLQKSSSA-N	589.814	3.357	0	1	KGAF	
CC1=C[C@H]([C@H](O)[C@H](C)[C@@]23CC[C@@]4(CO2)[C@@H]2CC[C@@H]5C(C)(C)O[C@@H]6CC(=O)O[C@@]65C[C@@]2(O)CC[C@@]43C)OC1=O	2356558014	JMGKGIXAJGLKMN-RWBLOJJYSA-N	530.658	3.215	0	1	KGAF	
COc1cc(CC2([C@H](C[C@H](OC(C)=O)[C@H](CCCO)CC[C@H](C)O)OC(C)=O)CCNCC2)ccc1O	2356770565	BPIUHOGDBPNQGP-CVTGAKCISA-N	523.667	3.116	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C(C)C)NC1=O)C(=O)O	2356865627	WCRCHLPWAKAILY-JLBPQOGCSA-N	868.111	3.115	0	1	KGAF	
C/C=C(\C)C(=O)N1C[C@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O	13478811	GOKOKXDLAIOFRM-RMZSJKTMSA-N	510.978	3.273	0	3	KGAF	
CSCC[C@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2nc(oc2C)[C@@H](C)NC(=O)c2csc1n2	14959918	AERWTVOXUHXGAE-CKYFFXLPSA-N	520.662	3.416	0	3	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1ccc2ccccc2c1	61945752	PZGTZQIYRXDXGV-FHAGJXEFSA-N	509.607	3.087	0	3	KGAF	
CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1	72135658	DBKYOJMJYGDGAF-HHHXNRCGSA-N	567.712	3.297	0	3	KGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C	3787184	LPPLYAFRXXVJEO-KKUMJFAQSA-N	515.520	3.434	0	1	KGAF	
CCOC(=O)[C@@H]1C[C@@H](Oc2c(F)c(Oc3cccc(C4=NCCN4C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CN1	27106256	AOOVDEATYRPCIJ-MOPGFXCFSA-N	596.591	3.298	0	1	KGAF	
COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1	28373227	WYDILNKRHWKIGY-CYBMUJFWSA-N	505.902	3.167	0	1	KGAF	
C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ncccn2)cc1	28898715	FCJZUIIFVFEMRW-LBPRGKRZSA-N	569.992	3.296	0	1	KGAF	
CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)nc2n(CCCOC)c1=O	43060820	TYIPNKRSYTVPNP-UHFFFAOYSA-N	556.417	3.390	0	1	KGAF	
Cn1cc(S(=O)(=O)N[C@@H]2CCc3cc(Cn4cc(CO)c(C(F)(F)F)n4)ccc32)c(C(F)(F)F)n1	66251122	PBXHCAPMGJNCRS-OAHLLOKOSA-N	523.459	3.161	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95609622	IKTWAJYRQBBRIB-MAXLLQCASA-N	762.953	3.097	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)CC1CC1	95833696	AVDIPSCKDLNPDL-GLDPYIMESA-N	501.649	3.049	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O	95834521	WKYLJDRGUWGTNZ-YZIHRLCOSA-N	587.720	3.028	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95852497	IBLZDUIGNNNWTP-XMERXJNXSA-N	553.656	3.102	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95853179	DTEXLAAZNSIQKQ-DLEQGYHRSA-N	600.694	3.173	0	1	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2	104450667	MZYKIOFVMPUVCK-LSYYVWMOSA-N	581.710	3.336	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H](C(=O)N3CCNCC3)C2)cs1	104936156	SSBOOIRTCSGVIY-JOCHJYFZSA-N	562.696	3.484	0	1	KGAF	
Cc1c(N2CCN(Cc3ccc(O)cc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	116977383	KUQKCOSLNFUUGE-NDEPHWFRSA-N	561.633	3.373	0	1	KGAF	
COCCNC(=O)COc1ccccc1-c1nc(N(CC(=O)NCCOC)c2ccc3[nH]ncc3c2)c2ccccc2n1	149320756	HFYNTGDNMYBVQD-UHFFFAOYSA-N	583.649	3.215	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(C)C)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(N)=O	150546007	RPQNJFODSYIOJA-JDYMMFPTSA-N	895.140	3.025	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169315864	HKPDMGNOFMSZFO-KVNFXSPTSA-N	776.980	3.439	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)(C)C	169721373	KRISBXWBBVUZGV-PWQFJFQVSA-N	810.046	3.119	0	1	KGAF	
COC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc(OC(C)C)nc2)n(Cc2ccc(Cl)cc2)c1=O	200507128	BSTAKLZFGBHMOK-UHFFFAOYSA-N	501.971	3.232	0	1	KGAF	
CCOc1ccc(C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)N(C)C(=O)CC)cc1	206316523	VCUKNDNIFAKRDT-VMPREFPWSA-N	544.696	3.367	0	1	KGAF	
CC(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)no1	220112747	ADNJJTXQKPAHMD-SFHVURJKSA-N	503.515	3.166	0	1	KGAF	
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)[C@H](O)C[C@]4(COC(C)=O)[C@@]3(OC(C)=O)[C@H](O)C[C@@]21C)C(C)C	255262386	RHVLTXUOZDWYNE-JQHVWOLSSA-N	592.770	3.057	0	1	KGAF	
C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN)c1ccccc1	299878687	JOCMVYJVTWLACW-COFKYPDJSA-N	570.134	3.243	0	1	KGAF	
CSc1cccc(N=c2[nH]c(-c3cc(OCC(=O)O)c(OCC(=O)O)c(OCC(=O)O)c3)cs2)c1	473086093	GWZHCNFOHRPLMG-UHFFFAOYSA-N	520.541	3.088	0	1	KGAF	
N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]2)cn3C2CC2)C1	587173144	QXTGZCLHXORNGZ-GOSISDBHSA-N	580.686	3.357	0	1	KGAF	
CC[C@@]1(Cc2ccccc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281814	JVCMXPXZUFWALM-YQEJNGIQSA-N	643.483	3.050	0	1	KGAF	
C[C@]1(c2c[nH]c3cc(Br)ccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282716	ASSOKNPLIYZPCN-CVIZDBQZSA-N	654.466	3.055	0	1	KGAF	
O=C(O)[C@@H]1[C@@H]2C[C@@]3(C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2	587299626	IFSOZMCCVGCEQQ-FXSBLIAHSA-N	807.805	3.379	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)[C@]1(CC3(CCN(C(=O)OC(C)(C)C)CC3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587301270	GPSAVVREZUQKEU-SVUHWGPGSA-N	790.819	3.302	0	1	KGAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@@]5(Oc6cc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc7c6C(=O)[C@H]5[C@@H](c5ccc(O)cc5)O7)C(=O)CC[C@]34C)[C@@H]1CCC2=O	587314020	XCWAQVKGGLDBAF-LNKCLEONSA-N	718.796	3.426	0	1	KGAF	
COc1ccc(C2=C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3c(OC)c(OC)c(OC)c(OC)c3O2)cc1	587316485	RGBWGOAWBJOQRI-NUMLOQDMSA-N	788.755	3.268	0	1	KGAF	
O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cc(C(=O)O)[nH]c1-2	587349914	WANJWHBDGHJQDP-PIIWDFAUSA-N	558.430	3.467	0	1	KGAF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21	962634364	JVDFKLZMBINPDB-SHCLMIBASA-N	666.690	3.136	0	1	KGAF	
Cc1cc(N)nc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCC/C=C\CCO2	1772636288	QLDMRELKHSVKDE-IHWYPQMZSA-N	513.602	3.499	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5ccc(F)cc5s4)CC3)cc21	1911581273	OGNIYESFLIUZNA-UHFFFAOYSA-N	527.553	3.368	0	1	KGAF	
CC[C@H](C)[C@@H]1O[C@]2(C[C@H]3C[C@@H](CC=C(C)[C@H](O[C@@H]4C[C@H](O)[C@H](O[C@@H]5C[C@H](O)[C@H](O)[C@H](C)O5)[C@H](C)O4)[C@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(C)=C[C@H](C(=O)O3)[C@]45O)O2)C[C@@H](O)[C@H]1C	2356340127	HVWPKYNAMUFETG-NHJJAWMYSA-N	863.051	3.264	0	1	KGAF	
CC1=C(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CCCC(=O)[C@]5(C)[C@H]4CC[C@@]23C)C1	2356400573	CPUBJQNDTNRIKJ-UIKXBWSLSA-N	604.781	3.299	0	1	KGAF	
COc1cc2cc(c1)NC(=O)C[C@H](O)C(C)=C[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2	2356416534	WYCUVDCLEBSROJ-YUFFHVAUSA-N	500.592	3.228	0	1	KGAF	
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CC[C@H](C)[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C1=O	2356782214	DCVKMHYVPXIXEH-HTWSROJQSA-N	729.919	3.268	0	1	KGAF	
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COc1ccccc1N1CCN(C[C@H](O)CN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1	45495183	VDYXCGVNXROZOL-VWLOTQADSA-N	514.626	3.016	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC[C@H]5O[C@H]6C[C@@]7(C)O[C@@]8(C)[C@@H](O)C[C@H](CCCO)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@]4(C)C[C@]3(C)O[C@@H]2CC[C@@H]1OC(C)=O	95607943	IVMBHEDMXURVFX-PAIVFWJZSA-N	766.922	3.215	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95717178	SVYILJWPMMKFJF-ATLLOTDBSA-N	533.585	3.256	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95819701	UMLSKRZUIZLNCO-MPCDZSKCSA-N	514.667	3.158	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1	95846959	APMQHRQBDHMONS-SKPFHBQLSA-N	514.671	3.264	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)C2=O	95849105	NCOUHAQZFAUFOD-FIAZIHOUSA-N	600.694	3.173	0	1	KGAF	
CCCNC(=O)N1CC2(CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95865680	FSJKNJBLFTWQIV-RUZDIDTESA-N	570.712	3.387	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C(C)C)C(=O)c1nc2ccccc2o1	96908161	RCDRJAKFDMEFFG-SBHAEUEKSA-N	511.600	3.005	0	1	KGAF	
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	100780019	OVZIMEDUADJHPN-CVNRIJQDSA-N	512.643	3.014	0	1	KGAF	endogenous,in-man
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104362444	YAWPMNZFQJGOCL-CLJLJLNGSA-N	614.143	3.427	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104390209	URXPZUHKAGUVHI-RPBOFIJWSA-N	608.802	3.084	0	1	KGAF	
CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cnccn3)C2)cc1	104584771	VRSLGPMRZXMJBA-AFESJLNVSA-N	502.615	3.424	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOC4=C(c5ccc(Cl)cc5)C(=O)OC4)CC3)nc21	169332413	ZEWJKMHNQDQHOM-UHFFFAOYSA-N	556.978	3.014	0	1	KGAF	
COC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC	195300886	KTXGACXSTRPXFW-STIFHYOMSA-N	981.943	3.361	0	1	KGAF	
CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H]3OC(=O)[C@@H](C)[C@@H](C)c4ncccc4C(=O)OC[C@]4(C)O[C@]2([C@H](OC(=O)c2ccccc2)[C@@H]14)[C@@]3(C)O	255237197	MSSOSOXUURLBHN-IORJKIOOSA-N	901.915	3.441	0	1	KGAF	
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	263610827	WNSRJXQPIDSREG-VAXLJCBTSA-N	525.024	3.285	0	1	KGAF	
N=C(O)n1cc(NC(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCCO)ccc21	473164967	ITAAGPHBIIBKPD-DDVAMESESA-N	529.956	3.314	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7nc(Cl)c[nH]c-7n6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586908207	JKDSZHKRUPRZIG-MMFOFPEUSA-N	573.090	3.355	0	1	KGAF	
NS(=O)(=O)c1cccc2nc(CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12	587220259	FWGXWJIQTRVETE-VSGBNLITSA-N	654.749	3.092	0	1	KGAF	
COC(=O)c1ccc(OCCCOc2cccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587310484	YKWIIVVJACRNBP-LZSIFESJSA-N	744.746	3.446	0	1	KGAF	
COc1ccc2c(c1OC)C1(CC(C(=O)N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C1)NCC21CCOCC1	963197653	ZPOWXQABUCWKLA-MPXSBJQASA-N	529.678	3.476	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)N(C)C1=O	1857564558	HJMKQZVAPLFLRH-NWVWQQAFSA-N	522.646	3.145	0	1	KGAF	
COc1cc(C(=O)NC2=CCN(C)C=C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C	1857759491	LBXYVUXGPFEVSI-QGZVFWFLSA-N	503.607	3.416	0	1	KGAF	
O=c1n(-c2ccc(C(F)(F)[C@](O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cnn1Cc1ccc(Cl)cc1	1857763305	UMNQZZRLFIZEST-QHCPKHFHSA-N	560.899	3.075	0	1	KGAF	
C[C@]12C[C@@H]3O[C@@]45OCO[C@@H]4CCO[C@H]5O[C@@H]3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C3=CC(=O)OC3)=CC[C@@]12O	2356474210	IVCXTUYMFCCJSE-FDTKDDPLSA-N	512.599	3.293	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356665395	FVNFFLRFGDISJF-HEQNNBFXSA-N	557.695	3.321	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccoc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O	2356706493	HQLOFLBDTWVMDC-YPEWJFAYSA-N	671.839	3.180	0	1	KGAF	
COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1	2356735723	HCAACQQXSMJKAH-WBNFXUABSA-N	728.659	3.213	0	1	KGAF	
O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)c2ccccc2O)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1O)c1ccccc1	2356745723	SBSXTICCNYYAOX-ABOWWWRASA-N	630.602	3.363	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)[C@H](OC)CNC1=O	2356780683	FYTPTQFRMLVCGF-FHRDGHHOSA-N	566.743	3.096	0	1	KGAF	
CC[C@H](C)CC(=O)O[C@@H]1COC(=O)[C@H](NC(=O)c2cccc(NC(C)=O)c2O)[C@@H](C)OC(=O)[C@@H]1CCC(C)C	2356801020	QJMIKAOAOANZIG-WRQHJVNHSA-N	548.633	3.338	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H](C(=O)OC)[C@@H]3C(=O)O[C@H](O)[C@@]312	2356804799	ZLCSUOHWXAFUDH-QRJFLTEZSA-N	508.608	3.153	0	1	KGAF	
C[C@@H]1N[C@H]([C@@H]2CC[C@@H]3CC[C@H](CO)CC[C@](O)(CC(=O)O)CN[C@]4(C)C[C@H](Cc5cccc(c5)C[C@H]3C2)N[C@@H](N)C4)CC[C@@H]1O	2356822906	GGVOEYPDMLOBHT-MZTHFHGOSA-N	628.899	3.079	0	1	KGAF	
COC(=O)C1(C(=O)OC)c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H]1CC(=O)c1ccccc1	95570283	MHZVBICEGRBNRG-DEOSSOPVSA-N	507.564	3.429	0	3	KGAF	
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	95599046	VKJLHZZPVLQJKG-SZLZZGOESA-N	506.724	3.026	0	3	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2	777682	JWQSBMSDUQBOET-NOZRDPDXSA-N	538.714	3.399	0	1	KGAF	
CCn1c(N2CCN(C(=O)[C@@H]3C[C@@H]4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)CC2)cccc1=O	29038702	HINUKPGHYMZLRL-SFGWALBWSA-N	538.490	3.421	0	1	KGAF	
CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)NCCOC(=O)C[C@@H](C(=O)O)S(=O)(=O)O	31334070	LXPYJMSGVMOMOS-LPJJAHQCSA-N	521.673	3.385	0	1	KGAF	
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCNC(=O)C2)cc1Cl	43121241	QIRAVZASNFYVJM-CQSZACIVSA-N	534.963	3.334	0	1	KGAF	
C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(C=O)CC5)c4)ccc3F)c2)CCN1	43130375	JUHGCPRCZJKVCB-DEOSSOPVSA-N	543.687	3.490	0	1	KGAF	
COc1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)c2cccc(OC)c2)c1	62179131	QYWUIVDNDMAYLZ-QEGGNFSNSA-N	500.636	3.415	0	1	KGAF	
COc1cccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C2CC2)c1	71295644	XSSRLMPNWMRVQH-FGZHOGPDSA-N	525.577	3.482	0	1	KGAF	
Cc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)co1	82071414	ZWHYHYCTPBCXAM-GMAHTHKFSA-N	506.628	3.467	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1	82235356	NNLRJUCFTXPYFH-JWQCQUIFSA-N	524.687	3.000	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C	95544799	DCQFZFIIVRSSIM-BNMBRVKLSA-N	760.019	3.385	0	1	KGAF	
CC[C@H](C)[C@@H]([C@H](CC(=O)NC[C@H]1O[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nccs2)[C@@H](OC)[C@@H]1OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C	95590463	IVUHGERNDNEVDO-NEJWRZFKSA-N	803.080	3.462	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	164273735	LLTOSVNBVGMFDV-NSOVKSMOSA-N	653.777	3.036	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ncc(C(=O)NCc5ccncc5)cn4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O)[C@H]2C	169366583	APECSCCCGQBQSP-LCOZSNONSA-N	884.129	3.149	0	1	KGAF	
CCC[C@H](C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)OC)C(C)C)C(C)C	169718404	GIAFMJHKTOLTOT-XZUQFFQGSA-N	753.938	3.155	0	1	KGAF	
CCCO[C@@H](CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCCN=C(N)N)C1=O)c1ccccc1	206906680	YJVUOLOUFSCBHJ-NLDZOOGBSA-N	558.727	3.350	0	1	KGAF	
CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)C1=CN[C@@H]4C=CC=C[C@H]14)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5	220554714	VXGJXKQHRSPOES-YKWWKDDHSA-N	541.692	3.331	0	1	KGAF	
C[C@H](COS(=O)(=O)O)[C@H](C)/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	255248705	NTBUNKCCGAKWEX-DZDRPXSBSA-N	544.751	3.347	0	1	KGAF	
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)c1cccnc1CC[C@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O	255270899	UASPCJAJXBQHDM-GVVIFOLWSA-N	987.961	3.136	0	1	KGAF	
C=CC[C@@H]1C=C(C)CCOC(=O)OC(=O)[C@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O	299804814	XUOVVQYQLMBNHH-HBHMJEKKSA-N	766.797	3.270	0	1	KGAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1	587050169	VGAJLXWHNAMBCI-UHFFFAOYSA-N	541.052	3.276	0	1	KGAF	
COC(=O)c1ccc(F)c(-c2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587291086	NGRPWXIANRURIK-VXUDEVRBSA-N	688.657	3.404	0	1	KGAF	
COc1cc2c(cc1OC)[C@H]1C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@@H](CC(C)C)CN1CC2	587305626	YQVODYWQZBJVEZ-OHYNIUJLSA-N	733.811	3.317	0	1	KGAF	
CCOC(=O)C(C)(C)C[C@@]1(CSC(C)(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314167	JZOMAXWAUXSVBQ-WGGGMWGHSA-N	676.781	3.146	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CC[C@@H](c4ccccc4)c4ccc(O)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315269	LZSDNEFJWARKQC-QHVZYEAFSA-N	654.668	3.423	0	1	KGAF	
COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4ncccn4)CC3)C2=O)cc1OC1CCCC1	1857542777	PCLUAGQMRPFTID-NMWGTECJSA-N	520.634	3.302	0	1	KGAF	
C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C2(C(=O)O)CCOCC2)cc1	1857591659	PREWFJMEHFDXJU-MRXNPFEDSA-N	515.563	3.125	0	1	KGAF	
CN(c1cc2c(C(=O)Nc3cnn(C)c3)cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2cn1)S(C)(=O)=O	1857591774	IYYMVVBLQCZTBP-UHFFFAOYSA-N	535.413	3.133	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@H]2CCO)cc(OC)c1O	2356293937	MPIISFKVWZHPPD-UIVCNRQBSA-N	698.858	3.033	0	1	KGAF	
CC=CC=CC=CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@@H]2OC(=O)C=CC=CC[C@H](O)C(C)=CC=CCC[C@@H](C)CC)[C@@H](O)[C@H](O)[C@H]1O	2356389131	ITBLPDDJTHGYAL-KRQZERKBSA-N	856.959	3.061	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@](CO)(O[C@H]2O[C@H](CO)[C@H](OC(=O)CCCCC(C)C)[C@@H](OC(=O)CCCCC(C)C)[C@@H]2OC(=O)CCCCC(C)C)[C@H](O)[C@H]1O	2356489145	LSTSIOYSAFHODX-PQQRWDGZSA-N	762.931	3.477	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@]4(C)[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1	2356538588	JYRLJMGCWRCDMT-KEVLAVATSA-N	678.860	3.483	0	1	KGAF	
CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@@](C)(CC[C@H](O)[C@]2(C)C(=O)O)[C@H]2Cc3occc3[C@@H](C)[C@H]21	2356539908	FQVIARFFWPPJGL-JYTLBMMQSA-N	526.582	3.326	0	1	KGAF	
COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@]1(O)C(C)(C)[C@H](OC(=O)c3ccccc3)CC[C@]21C	2356540448	YDLIYKIYHNWUMX-LICDEGENSA-N	540.609	3.414	0	1	KGAF	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3cc4c(=O)n(Cc5ccc(C(=O)OC(C)C)o5)c(=O)n(C)c4nc3C[C@@H]1C)C2=O	2356616292	VPQNRKAVEUKGTP-PSKUBERUSA-N	638.029	3.361	0	1	KGAF	
COc1ccc2cc1C=CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](Cc1c[nH]c3ccccc13)N(C)C)O2	2356644098	RYFPVYTYFSWGBK-OEKFVFTMSA-N	587.721	3.329	0	1	KGAF	
CC1(C)CC(=O)[C@@]2(C)CC[C@@]3(C)C(=C[C@H](O)[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]2C1	2356738139	ZSJWLJLTCOHQFN-NBZDXSGUSA-N	648.834	3.208	0	1	KGAF	
CC[C@H](C)CC(=O)O[C@@H]1COC(=O)[C@H](NC(=O)c2cccc(NC(C)=O)c2O)[C@@H](C)OC(=O)[C@H]1CCC(C)C	2356801018	QJMIKAOAOANZIG-KDZDBSPWSA-N	548.633	3.338	0	1	KGAF	
CNC1CCN(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CSC)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)OC(C)C)CC1	3930631	QGEPSKOURWVCMJ-BTURHGITSA-N	646.895	3.061	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)OCC	4500134	QXTZLHSNISHIIU-SGNDLWITSA-N	518.547	3.289	0	1	KGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)[C@@H]1C[C@H]31	25980886	VLSLCAFEPIBHBX-PCEJQYDGSA-N	509.594	3.216	0	1	KGAF	
O=C(O)COCCCC[C@H]1[C@H](CNS(=O)(=O)c2ccc(F)cc2)[C@H]2C[C@]1(c1ccc(F)cc1)CO2	26014278	JYLLXBVJECJDGL-LYGMZBLVSA-N	509.571	3.488	0	1	KGAF	
CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)C	26567151	DUKKUIJHICDQFE-PFQAIIIJSA-N	624.823	3.031	0	1	KGAF	
COC(=O)[C@@H](CCC(=O)N(C)C)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O	26737887	WRWZDARNHNBMDM-CMBIZLRMSA-N	543.705	3.050	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1C(=O)N1CCOCC1	29461914	VODBBWOBQAWRSZ-BXISPNFRSA-N	654.874	3.282	0	1	KGAF	
CCOc1ncc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)s1	33819951	ZYDMMIYVDVOTSE-UHFFFAOYSA-N	519.583	3.261	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2C[C@H](O)CN2CCOCC2)C1	49802150	FFJJVTRBWFBRSG-JOCHJYFZSA-N	631.787	3.158	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82237047	WNHPNQBTWHPXFJ-GABIRTJKSA-N	517.070	3.322	0	1	KGAF	
C=CC1=C(C)[C@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O	86041554	YPLJVRLRZHFNIJ-UNUDWIFVSA-N	630.698	3.124	0	1	KGAF	endogenous,in-man
CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95565267	KSMBSRZMXQIWHU-ALYDEGOWSA-N	835.060	3.340	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1	95610286	ASPCWFGSNWXDNM-QAKPMMFZSA-N	804.039	3.429	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(Cl)Cl)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	95613311	AUJORECRKQHPDL-HESHRMRMSA-N	779.763	3.007	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1	95711348	UZJLXWXORSFUFR-XMERXJNXSA-N	564.726	3.352	0	1	KGAF	
COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@H]4CC[C@H](NS(C)(=O)=O)CC4)n3)cc2CC1	101423993	LYLIFNOPVZHTGW-BGYRXZFFSA-N	523.103	3.193	0	1	KGAF	
O=C(NCC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1)OCc1ccccc1	104497978	KBGFMCUZQJAQLF-NHKHRBQYSA-N	559.663	3.382	0	1	KGAF	
COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cc(Cl)cc(F)c4-c4noc(C)n4)cc3F)COC2)on1	169288931	LHGSMBNPMLEFGX-LLVKDONJSA-N	574.928	3.411	0	1	KGAF	
CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(O)C(=O)[C@@H](C)C=CC(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	254088412	MBPOQWRCOVCSFD-QMAPVDIUSA-N	752.851	3.483	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O	255219495	IHCHSKWJBBWPMX-APXSGGFZSA-N	686.847	3.157	0	1	KGAF	
N[C@@H](CO)COc1cc(Cl)c(-c2nnc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)s2)cc1F	299839347	XZQXFCPKNQPJFO-HNNXBMFYSA-N	526.421	3.312	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cc5cccc(OC)c5o4)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	299880258	LZWZKKIDRGWNPO-ICSRJNTNSA-N	574.638	3.491	0	1	KGAF	
CCOCOC[C@H]1O[C@@H](n2cc(C)c(O)nc2=O)C[C@@H]1n1nncc1-c1ccc2cc(OC)ccc2c1	473134420	CCXHUVREBFSWJC-QPTUXGOLSA-N	507.547	3.217	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7nc(Br)c[nH]c-7n6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586913667	ZYYIMFVNMWGUED-MMFOFPEUSA-N	617.541	3.464	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5nc(O)nc(O)c5I)[nH]c4c3)cc2)CC1	587183131	VTSPQHBONUASNJ-UHFFFAOYSA-N	585.406	3.035	0	1	KGAF	
CC[C@@H](C)Oc1c(Cl)cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587286014	WKHSWKXROLZQGA-GQUCIAEXSA-N	659.084	3.477	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Oc4ccccc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587306566	JSAAIEZSYAJTAU-HJSWHDQHSA-N	614.603	3.430	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCC[C@H]2C2=CCCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311201	BGEWVQHKBDRIEK-NIMPVLMUSA-N	594.657	3.325	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCC[C@@H]2Cc2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312617	PQPFHYPCXLYTKW-OGLDHVISSA-N	604.652	3.068	0	1	KGAF	
O=C(O)c1cc(C(=O)O)c2c(n1)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)c1cc(C(=O)O)[nH]c1-2	587343126	AFEKFUZHJKHHPM-MMTVBGGISA-N	558.430	3.467	0	1	KGAF	
CC(C)NC[C@H](O)COc1ccccc1CCCNC(=O)NCCCc1ccccc1OC[C@@H](O)CNC(C)C	1857547590	LJWNNXVLKPPMLD-NSOVKSMOSA-N	558.764	3.027	0	1	KGAF	
Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(=O)NC[C@@H](O)CO)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl	1857620524	IOWSTFAYUKKZSF-LDNFRZNASA-N	619.333	3.397	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@H]4CC=C4[C@@H]6C[C@](C)(C(=O)O)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]1O	2356332495	GIQGWHSRWQUCSD-IWKZDKNRSA-N	750.923	3.223	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)C(C6=CC(=O)OC6)=CC[C@@]45O)[C@@]3(C)C[C@@H]2O)O[C@H](C)[C@H]1O	2356608811	IHMOHRFETWTCGG-YSMRCFKZSA-N	532.674	3.030	0	1	KGAF	
C[C@H](CCC(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356820510	FLXKZFGVFOVEJM-JWKOWJSFSA-N	520.711	3.228	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@@H]2N[C@@H](C)CC[C@]2(CC(=O)O)CC2=CCNC(N)=C2)c1O	2356836657	LCBIGFYQFPDTTD-NEJYKZJLSA-N	740.895	3.327	0	1	KGAF	
C[C@@H](CC[C@@H](O)[C@@H](C)COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356870822	XUWXGHLEIPJJOU-GZXHBQFMSA-N	532.740	3.181	0	1	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	758309	NESHYXMXCWIZJU-BVAGGSTKSA-N	552.672	3.242	0	1	KGAF	
C[C@H](O)CN(C[C@H](C)O)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccc(Cl)cc3Cl)nc2n1	4048553	FJVQDSWBVWVPJF-HOTGVXAUSA-N	552.459	3.442	0	1	KGAF	
COC(=O)[C@@H](Cc1cccc(O)c1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	5957517	UYAHRKPRJYGHTE-LOSJGSFVSA-N	534.565	3.021	0	1	KGAF	
CCCC[C@H](CC)CNC(=O)C[C@H](NC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)O	27083193	VLPCGCZDGREOFJ-IXDWGBGWSA-N	684.724	3.137	0	1	KGAF	
Cc1cc(C(=O)Nc2ccc(N3CCNCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1	28235698	GYVDXWXWLRWWEA-UHFFFAOYSA-N	521.574	3.065	0	1	KGAF	
S=c1oc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)nn1CNCCN1CCOCC1	40407965	SROCPGBUGNVBBQ-UHFFFAOYSA-N	510.649	3.020	0	1	KGAF	
CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1	42807021	JFPHZEPZNXSNSJ-QHCPKHFHSA-N	615.696	3.455	0	1	KGAF	
CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)[C@@H]2NN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C	49637858	PXOWTSULLNXFCM-RKAOLQKHSA-N	595.778	3.249	0	1	KGAF	
C[C@@H](NC(=O)c1cc(CNC(=O)[C@@](C)(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1	49775559	HTZKPKLJYLELSH-GDJIYFAZSA-N	540.661	3.289	0	1	KGAF	
CS(=O)(=O)c1ncc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)[nH]1	66112050	YGQRAJLJNWTQJX-IBGZPJMESA-N	605.456	3.490	0	1	KGAF	
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOC(C)(C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C	72135680	ACFYBJGWEVKCMA-WEADCSOTSA-N	503.680	3.407	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC	82165471	CBWQBQARYUFOQX-DHIUTWEWSA-N	518.724	3.217	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82199277	NAAIMVBWRJERMB-GMAHTHKFSA-N	500.592	3.437	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)Cc2ccccc2OC)C1	82199426	DJDYWSHDPMGVAV-BDTNDASRSA-N	503.640	3.150	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82200659	XKYRJRIYBYDIPQ-ZHQJDRHOSA-N	511.619	3.410	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1	82236459	ZFQBWMMNWFJHEB-WUFINQPMSA-N	528.653	3.463	0	1	KGAF	
COc1cc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)ccc1N	84671951	PKPXVFSVQNXMRK-UHFFFAOYSA-N	574.103	3.308	0	1	KGAF	
COc1ccc(CN2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1	84689265	CGICUGKVZVFASU-UHFFFAOYSA-N	501.551	3.066	0	1	KGAF	
CC(=O)N(CC(=O)N(CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)N(CC(=O)N(CC(=O)N(C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)Cc1ccccc1	95539743	MMBKKUMPIYXYCO-MPQUPPDSSA-N	782.040	3.374	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CCCNC1=O	95613625	QAEBVSMKCRETFQ-HPSWDUTRSA-N	839.051	3.069	0	1	KGAF	
O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1	95677467	IBEFNTNFDPOULD-YSSFQJQWSA-N	505.395	3.026	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C	95693015	WKDBULKSLWTRKP-IZVMNLJQSA-N	524.662	3.453	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1c(C)noc1C)O2	95754376	JIVQXSOFFQOXNC-CCHLGUQTSA-N	618.713	3.010	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)C(=O)NC1CCCCC1	95838054	YTYKLMHRHBYYNG-FHAGJXEFSA-N	544.693	3.246	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)CC1CC1	95847727	OXMRNLOAPCUKTE-OSWQYVSFSA-N	501.649	3.049	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1	95885403	HVUATDLDOVDXQF-YCSHWKNNSA-N	518.010	3.196	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@@H]2C[C@@H]3OCO[C@@H]3C2)Cc2ccccc2)cc1	100622300	GKYASSPDZJJFKL-DBHPEBNYSA-N	561.697	3.399	0	1	KGAF	
COc1cc(N2C[C@@H]3CN(CCO)C[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	101430133	BNYVDZKAMFHMIE-OALUTQOASA-N	522.009	3.079	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	104453260	XTHSYAAHIPBYFX-SMCANUKXSA-N	633.790	3.344	0	1	KGAF	
C[C@H](N[P@@](=O)(Oc1ccccc1)O[C@@H](C)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O)C(=O)OCC(C)(C)C	142352996	DNKIWQXFCNBQSM-PJQLUZODSA-N	591.602	3.182	0	1	KGAF	
CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	169342369	UIMNSFHMDZUYPC-DFGFYBKUSA-N	573.532	3.329	0	1	KGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](NCC2COC2)CC1	169699391	YAUZJVCSTPDHTP-HNNXBMFYSA-N	517.606	3.251	0	1	KGAF	
CC(C)C[C@@H](NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C)C(=O)NCCCCN	195325143	JWKZUHLNUALVKF-PSWZYNDSSA-N	631.862	3.377	0	1	KGAF	
CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NC1CCCCC1	204166809	HTJKIAGROZBWBD-CAVYSCNFSA-N	562.711	3.225	0	1	KGAF	
COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)COc2cc(C)ccc21	220140025	GJHQSQQUFJDDTR-VNOPPTIDSA-N	542.430	3.038	0	1	KGAF	
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	238744898	JIJATTFJYJZEBT-IQPNRJIASA-N	698.766	3.072	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H](O)[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1O	255282279	XXPNPMLVHWOJCT-SEUQOURBSA-N	520.707	3.117	0	1	KGAF	
O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCCCN[C@H]2CCOC2=O)c1	299834172	UORPSNBTBIOCQD-AWEZNQCLSA-N	506.289	3.155	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	299884454	TVMOYHBXKRLRAL-KKUQBAQOSA-N	659.850	3.396	0	1	KGAF	
CCOC(=O)[C@@H](Cc1ccc(C(C)(C)C)cc1)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305272	AQWXMLIUPQBRJT-BBFUBUADSA-N	692.758	3.374	0	1	KGAF	
C[C@@]1(CC23CC4CC(CC(C4)C2)C3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310694	JSCVUPGAOASBOC-OSSIEXORSA-N	608.684	3.261	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(-c4ccco4)oc4ccc(O)cc24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317361	VETFTCRFDAKXCL-QGHLDSOTSA-N	644.585	3.349	0	1	KGAF	
COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587582514	LSPIGWFKLHNVJV-RUPBQJJESA-N	587.585	3.210	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]23)N1	587821532	ISNNJFPBKBILJI-XSIIZRLZSA-N	590.530	3.291	0	1	KGAF	
COc1ccc(-n2c(-c3ccc(CO)cc3)nc3c(NCCN4CCOCC4)nc(C)nc32)cc1OC	653887026	GCRAERHITPFZKE-UHFFFAOYSA-N	504.591	3.045	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12CCCCc1cc(C(=O)O)ccc12	961947124	BXSQDPKMVQKIAQ-ALKXEMMNSA-N	555.631	3.046	0	1	KGAF	
COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12	962693593	AQSRBLSUMSKBIZ-HRAATJIYSA-N	513.831	3.258	0	1	KGAF	
O=C1[C@@H](Cc2ccccc2)N(S(=O)(=O)c2cccc(O)c2)C(=O)[C@H](Cc2ccccc2)N1S(=O)(=O)c1cccc(O)c1	1857763439	IFEDYZQSQFDVSG-HNRBIFIRSA-N	606.678	3.069	0	1	KGAF	
CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)C[C@@H]4[C@]3(C)CC[C@]3(C)[C@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@H](O)C[C@@]43C)C2(C)C)OC[C@@H](O)[C@H]1OC(C)=O	2356463214	SHMNNDAZBCNJJK-QKOJGZGASA-N	855.072	3.141	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(O)c(c2)C=CNC1=O	2356642544	LWRYKADLUSDOLT-PVMQLTBVSA-N	647.817	3.076	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1	72121495	APMQHRQBDHMONS-REHUZNOOSA-N	514.671	3.264	0	3	KGAF	
CCCCNC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1cc(OC)ccc1C)[C@@H](C)CC	26675521	UMASYPJHBOWLCA-VBSKWEFZSA-N	505.700	3.275	0	1	KGAF	
CCN(Cc1cc(=O)oc2cc(Cl)ccc12)[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	27737105	FLRZXQXHDBGMRH-BDJLRTHQSA-N	517.050	3.284	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc(C(=O)O)cs1	27989947	FTHKDFFLXQKSKJ-ACRUOGEOSA-N	694.710	3.066	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@@H]2CCCC[C@@H]2Cn2cncn2)CC1)[C@@H]1Cc2ccccc2CN1	28379668	IGHTWKPRGHQWSS-RRFVUZEHSA-N	590.172	3.077	0	1	KGAF	
CC(=O)Nc1cccc(-c2ccc(C(=O)N[C@H](C(=O)N3CCNCC3)c3ccc(OCCCN(C)C)cc3)o2)c1	28396205	HVNFKZCJTVYNTE-NDEPHWFRSA-N	547.656	3.138	0	1	KGAF	
Cc1ccc(NC(=O)c2cccc3ccccc23)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1	28763874	KESVLBIQXROIKT-VWLOTQADSA-N	541.560	3.170	0	1	KGAF	
Cc1cccc(S(=O)(=O)N[C@H](Cc2ccc([C@H]3CC(=O)NS3(=O)=O)cc2)c2nc3ccccc3[nH]2)c1	36088850	SXGDVRXCZSTLAD-DHIUTWEWSA-N	524.624	3.024	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)CC[C@H]1C)C(C)C)[C@@H](C)OC(C)=O	49817335	GQNWAMVWAYLDGZ-NKUPQZDESA-N	749.991	3.131	0	1	KGAF	
CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC1CC1)C(C)(C)C)c1ccccc1	49898462	PFUHAFQKEDUMFX-LYTRPQFFSA-N	707.938	3.470	0	1	KGAF	
O=C([C@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O)N1CCOCC1	71319205	RTIQKIJXOOXZKV-RUZDIDTESA-N	539.632	3.410	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)[C@H](C)CC)OCC	82197140	IVUPMJQFJOPTOM-ONTLXTELSA-N	526.611	3.395	0	1	KGAF	
c1ccc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)cc1	84687653	PMYRZQORZRGUPK-UHFFFAOYSA-N	543.701	3.330	0	1	KGAF	
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cccc(NC(=O)Nc2ccccc2C)c1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(C)cc1)C(N)=O	95541661	YQQZCZBPEZRSPG-ZPAWJIGKSA-N	816.916	3.376	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNc3ccnc4ccccc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	95548859	HJFQEOBLEPHMOJ-RQLWGDOHSA-N	761.014	3.396	0	1	KGAF	
CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3ccccc3F)c2-c2ccccc2S1(=O)=O	95583319	DSJAMJNMOZRWFO-UHFFFAOYSA-N	541.586	3.441	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1	95608733	INGQMIUTDCSMHJ-YCYCWYIFSA-N	824.980	3.268	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4occc4C)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	95610264	QGHQVCKFFQNPIL-KVSIYDSJSA-N	765.986	3.229	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95822111	ALGTYRAGJZQKOC-XJGOYTCSSA-N	552.697	3.163	0	1	KGAF	
CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(-c2ccccc2)c(Br)c(=O)[nH]1	96916013	YHWLMQGTLBKBSG-UHFFFAOYSA-N	533.448	3.201	0	1	KGAF	
O=C(Nc1ccccc1)[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5	96924004	GPOSGNHLAGTWFO-KLOBKYGRSA-N	527.665	3.428	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12COC2	144478980	LOWUBHSNTBEJBT-FYSMJZIKSA-N	554.441	3.398	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N[C@H]3CCOC3=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	169363452	JLUHDITWGGSLRC-JEEXVABESA-N	938.980	3.214	0	1	KGAF	
C[C@H]1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)N4CCCCC4)cc3)CC2)CC1	169703272	XEAIJIYYGAYXPA-QFIPXVFZSA-N	505.663	3.268	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)O[C@@]3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12COC(C)=O)COC(=O)C3	238742739	FDMQUGDKBVYERN-GNLXBOEXSA-N	548.629	3.189	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O	255284704	YLSQEAMFRMMTIC-VVYWFFEDSA-N	887.888	3.051	0	1	KGAF	
O=C(CCN1CCCC[C@@H]1CCO)NC1=C[C@H]2C(=O)c3ccc(NC(=O)CCN4CCCC[C@H]4CCO)cc3N=C2C=C1	299811409	OBHJXNYEVPQPTH-FULLSBAXSA-N	591.753	3.334	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CC1	586927500	ZFZORVBIHQKLPX-UHFFFAOYSA-N	590.724	3.424	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)N(C)C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203705	HDGPOZRDNWELTR-VPXUUIBXSA-N	602.692	3.286	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccn2-c2ncc(C(F)(F)F)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287771	BCJUUSXVVXEMLT-MZDYBEBFSA-N	691.011	3.495	0	1	KGAF	
C[C@]1(c2ccc(OC(F)F)cc2OC(F)F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288470	GGPGEUHWGXTOCV-JVJCYBOXSA-N	668.545	3.014	0	1	KGAF	
Nc1ccc(Cl)cc1[C@]1(c2c(F)cccc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289192	MBFLATAVXBFEOR-BIUVMLSKSA-N	684.044	3.354	0	1	KGAF	
COc1ccc(Nc2nc(Cl)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1	587320380	ZMDAGMKJMRHPGX-RJUFPEMXSA-N	685.107	3.499	0	1	KGAF	
CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1	1857562234	ZOXIMPKMBVMIOP-DQEYMECFSA-N	671.846	3.221	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2CCCCCC[C@](O)(CC(=O)O)CN[C@@]3(C)CCN[C@@H](Cc4cccc(c4)C2)C3)CC[C@@H]1O	2356291498	WBQPKRFDEDBGJU-QDCIWLTLSA-N	573.819	3.301	0	1	KGAF	
COc1cc(C=C(C[C@@H]2c3cc(CCO)ccc3CC[C@@H]2CO)C(=O)O[C@@H]2[C@H](OC(=O)CC[C@@H]3C[C@H](C)CC[C@@H]3CCO)[C@H](O)[C@H]3O[C@@]2(O)C=C[C@@H]3NC[C@@H](C)O)ccc1O	2356352593	XANMSKXEUCNDKW-AJTXINBDSA-N	852.031	3.443	0	1	KGAF	
C[C@H](C1=NC[C@H](C)CC1)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C	2356653991	TVYPZWCCOPYBIW-HOMTYYNVSA-N	575.787	3.228	0	1	KGAF	
N=c1[nH]cc([C@@H](c2[nH]c(=N)[nH]c2C=CCNC(=O)c2cc(Br)c(Br)[nH]2)[C@H](CN)OC(=O)c2cc(Br)c(Br)[nH]2)[nH]1	2356663964	BLRVIRVYVPYDEW-LSDHHAIUSA-N	794.101	3.424	0	1	KGAF	
CC(=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]1CC[C@H]1[C@]2(C)[C@@H](O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]21C)CO	2356748057	QAXBECHONHXMHS-JJMCWIQGSA-N	638.883	3.297	0	1	KGAF	
CC=C(CCNC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@H](CO)CC1=CN[C](N)C=C1	2356870007	KWXWUZIPHUNKDJ-MPENKAFTSA-N	646.717	3.015	0	1	KGAF	
CC(C)(C)OC(=O)CCN1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1	26481622	YJSLABJYIOQSLO-XMMPIXPASA-N	535.645	3.117	0	1	KGAF	
CCC(=C/[C@H](C)CCOC(=O)CNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C	26672314	GOQVHTJYELJXDQ-NSVOTXOMSA-N	547.718	3.408	0	1	KGAF	
CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2c(Br)nc3c(N)ncnc32)C[C@@H]1O	28109485	XAHWDJPOJQUJFQ-BFHYXJOUSA-N	638.409	3.071	0	1	KGAF	
CNCC(=O)N1CCN(n2c([C@@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1	28705696	ODEKPPNWYDCOPE-OAQYLSRUSA-N	617.682	3.352	0	1	KGAF	
C[C@H](N[P@@](=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12)C(=O)OC(C)(C)C	43010007	OXCHWFRVSIWROP-JCXXBXDNSA-N	558.532	3.353	0	1	KGAF	
CCN(Cc1ccn(C)n1)C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1	44358239	DIQZXLPSIRCTIZ-UHFFFAOYSA-N	550.081	3.401	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(COCCOC)CC3)n2)CC1	49694473	PDUXHNSKSWROOZ-NDEPHWFRSA-N	682.819	3.457	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N(C)CCCN(C)C)cc(-c3ccccc3)n2)CC1	49746795	CJHQIOWSDCNLPN-MHZLTWQESA-N	652.793	3.207	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@H](O)CN2C(=O)NC(=O)C2(c2ccccc2)c2ccccc2)CC1	64549178	KRYMKJFSDYDRHS-VWLOTQADSA-N	514.626	3.064	0	1	KGAF	
COCCNC(=O)[C@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O	71319105	PZVUUSCAOBTXDB-XMMPIXPASA-N	527.621	3.314	0	1	KGAF	
CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](O)c2ccccc2)C(C)(C)C)CSC1(C)C	72123780	UWTRJVWPXJVOPM-APNLASKRSA-N	654.874	3.182	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C	95680257	WKEXGOGKUVDBJI-NOMHHCBYSA-N	524.662	3.453	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	95701104	KTVMNORRSVWUCL-HHJKRLRDSA-N	516.660	3.389	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1	95709728	LZXDFTVLOGOYEP-OSWQYVSFSA-N	527.618	3.429	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95715578	YHBHFYCRYPGHOF-IXFSTUDKSA-N	507.628	3.311	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4ccncc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95833408	IGIPABHUNJZEMU-SWYRRKHMSA-N	566.680	3.183	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1	95833547	CPPFQQQOTXHNMM-RHGYRFJNSA-N	550.591	3.252	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O	95850646	AKYRYXHTEYSMKV-NXMSCROESA-N	611.739	3.229	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H](O)CC)cc21	104399746	OSYBBXCORGEVLX-VJTSUQJLSA-N	620.813	3.498	0	1	KGAF	
CC(C)C[C@H](NC(=O)C1c2ccccc2-c2ccccc21)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1	143781018	BSPKMHJPUIHUSL-VXKWHMMOSA-N	546.628	3.137	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5cc[nH]n5)C(=O)N4C3)cc(OC(C)C)nc2c1C	150606679	KZVFTDMBALCRPN-XGXFMQRDSA-N	791.928	3.213	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O	169294844	RNGBIRVCMGFLJR-XNOBSVBMSA-N	542.673	3.246	0	1	KGAF	
O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@]12CCN(S(=O)(=O)c1ccccc1Cl)C[C@@H]2O	169694065	HOEIVAXYAXPMJR-ICSRJNTNSA-N	504.914	3.417	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](n1c(O)c(CCS(C)(=O)=O)[nH]c1=O)C2	169714301	SMTBTACKOYMPOU-ATJNGWRESA-N	591.796	3.146	0	1	KGAF	
COc1ccc(C(S[C@H]2[C@@H](O)[C@@H](CO)O[C@@H]2n2ccc(N)nc2=O)(c2ccccc2)c2ccc(OC)cc2)cc1	195419994	GZRPHSVPZRZRDD-DALQOBCZSA-N	561.660	3.187	0	1	KGAF	
CO[C@]1(CC[C@H](C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@@H]3[C@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2[C@@H]1C	257384133	BDENGJXHUIIQRH-UOKCZPGSSA-N	608.813	3.435	0	1	KGAF	endogenous,in-man
CCO/C(O)=C1\C(COCCNC2=N[S@@](=O)N=C2OC)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl	299810016	CNOZYSITPNWJET-SACNHUKOSA-N	573.455	3.427	0	1	KGAF	
C/C(=C\CC[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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)C(=O)O	299853726	OWCCERRCKVKBMO-ZYHRFLOWSA-N	652.866	3.390	0	1	KGAF	
CCn1cc(C(=O)NCCCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(=O)c2ccc(C)nc21	473087908	MFIZSVXUZYPEDU-UHFFFAOYSA-N	630.677	3.071	0	1	KGAF	
COc1c(Br)cc(Br)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283413	SHNGBIRMZKCGPV-CEHGVUFWSA-N	710.324	3.171	0	1	KGAF	
O=C1CCCC(=O)C1[C@@H]1C2=C(CCC[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)Oc2ccccc21	587318925	JZRSYSNQJBMNDW-RTMVSNOYSA-N	726.731	3.187	0	1	KGAF	
COc1ccc2c(c1)[C@@]1(C(=O)[C@H](c3cc(OC)c(OC)cc3OC)O2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	962045001	NVPZTAJYYMBJDN-KJEZBUGJSA-N	709.752	3.359	0	1	KGAF	
Cc1nc2ccc(Cl)cn2c1[C@@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963669473	VNBHPVFFSOLNRZ-HWBMXIPRSA-N	504.974	3.499	0	1	KGAF	
O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(N4CCOCC4=O)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1	1772585085	WMPZGPPXBGXSNB-IINUCZPTSA-N	646.035	3.294	0	1	KGAF	
NS(=O)(=O)c1ccc(CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1	1772608807	HJGDRSSZNLREKX-VCXDHIOWSA-N	553.078	3.323	0	1	KGAF	
CCN(CC)c1ccc2cc(C(=O)NCCNC(=O)CCc3cc(OC)c(OC)c(OC)c3)c(=O)oc2c1	1857565715	YJTSLPYRAKZUMG-UHFFFAOYSA-N	525.602	3.144	0	1	KGAF	
O=C(N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1)C1(c2cccc(Br)c2)CCNCC1	1857644708	MNTHFXJSBJFIGJ-UHFFFAOYSA-N	503.832	3.344	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	2356285820	QOOMNXCRAXXTJZ-UULLCLINSA-N	678.816	3.186	0	1	KGAF	
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](OC(=O)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	2356369711	YTJWCVAKZWQSRJ-LGCGUFCXSA-N	664.833	3.258	0	1	KGAF	
CC=C(C)C(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O[C@@H]5C[C@H](OC)[C@@H](O[C@@H]6C[C@H](OC)[C@@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](OC)[C@@H]7O)[C@H](C)O6)[C@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C	2356492031	VBYFDUFVCIIFCC-YYZUVFQXSA-N	955.145	3.287	0	1	KGAF	
CC(=O)O[C@H]([C@@H]1C[C@H](C)[C@H]([C@]2(C)CC[C@]34C[C@]35CC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]2(C)C(=O)O)C(=O)O1)C(C)(C)O	2356620033	CNWZWVFEXLYSBT-IAPPTNGZSA-N	694.859	3.195	0	1	KGAF	
COC(=O)[C@@]12C[C@@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=CCC(C)(C)C2	95567394	QKXPFWGCWZJNLA-GJBXTBEHSA-N	595.737	3.429	0	3	KGAF	
CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]3C)N(Cc3ccco3)C2=O)CC1	201484325	AWTNXXQYYBHIQI-RPEVRGQESA-N	559.660	3.196	0	3	KGAF	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1	787081	QKQOIEQYRYZKEI-KAYWLYCHSA-N	577.081	3.111	0	1	KGAF	
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	15954984	OFCYDDAWWJZLLV-PDIWNELESA-N	528.650	3.458	0	1	KGAF	biogenic
N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	26170866	MJOJSHOTYWABPR-HNPKZYAISA-N	537.620	3.059	0	1	KGAF	
COc1ccccc1N1CCN(CCCCCn2ncc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2=O)CC1	26188845	ZKHFPEVAXTZZJB-UHFFFAOYSA-N	569.106	3.453	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cccc(CCC(=O)OC(C)(C)C)c4O3)O2)c(=O)[nH]c1=O	26734588	GBAQJROIWBIAHA-CBEXTPAASA-N	520.475	3.307	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)O[C@@H](Cc1ccccc1)C(N)=O	27738708	DCJFBZIBSWVDCC-ZJQIPYTLSA-N	560.691	3.046	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)NCc1ccccc1	28567584	CNEAWBWFDBHWQR-ZAFHBNPNSA-N	745.918	3.128	0	1	KGAF	
COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CNCCN3)=NN[C@@H]2CCc2ccccc2)cc1	28870839	PNYSCAYOUYBQEA-OLUZHXLYSA-N	565.722	3.143	0	1	KGAF	
CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236895	XYHKZDCCUNJENB-WUMKDDEVSA-N	517.070	3.322	0	1	KGAF	
Cc1cn2c(-c3cnn(CC(=O)NN4CC=CC=N4)c3)cnc2c(Nc2cc(CN3CCC[C@H](C)C3)ns2)n1	84605162	UEIDWGGSGUODLX-SFHVURJKSA-N	545.677	3.222	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2c([C@]34C[C@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)cccc12	85644898	AWMBNXCUMNOLQI-JQLKQZRRSA-N	664.766	3.316	0	1	KGAF	
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	86026676	VKJLHZZPVLQJKG-TVFDVYLSSA-N	506.724	3.026	0	1	KGAF	in-man
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C	95687875	IQTMUVYLQOIYPF-ZYLNGJIFSA-N	525.650	3.225	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2	95735193	PGLSEMLPCXRKER-GAKIBJFNSA-N	507.587	3.370	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95808954	CQTMRYBSHCQYHQ-ZTNZZFSWSA-N	675.812	3.408	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@]4(C)[C@H]5[C@@H]6C[C@@H](C(C)C)[C@@]5(CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO6	95914911	NCVHJBCXBZFWRS-QFIYWLSMSA-N	676.888	3.350	0	1	KGAF	
O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cn2)c2ccccc21	96269576	UPRHNSFKNOMQKG-HNLXBVRRSA-N	592.766	3.303	0	1	KGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1	104332107	ASPKRMLNLQAJQS-VMPREFPWSA-N	607.752	3.409	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104358729	CMVUXEGGRADZQH-AHWVRZQESA-N	557.091	3.304	0	1	KGAF	
CN1C(=O)CC[C@H]1[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149145206	ZSHYCOIOBDLTRO-KLHJMIIUSA-N	504.557	3.041	0	1	KGAF	
COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)c1	165658860	SVRHACVYTISLGX-XDFJSJKPSA-N	648.801	3.212	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)[C@H](O)C[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O)C(C)C	169312469	HDSQRSXAGFUINW-HCCIIKIBSA-N	768.997	3.340	0	1	KGAF	
CC(C)[C@@H]1OC(=O)/C=C\C=C/C=C\C=C/C=C\C=C/C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\[C@@H]1C	169331848	LSYAYTGVPHMMBZ-OHBXJBQXSA-N	720.941	3.102	0	1	KGAF	
CS(=O)(=O)NC(=O)[C@@H]1C[C@]2(c3ccc(F)cc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1	169361994	OWZMXGWNSWZOSE-NTNMUZRVSA-N	571.593	3.467	0	1	KGAF	
O=C(Cc1ccccc1CO)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3CO)s2)s1	169698006	UYKUUUNPZIYFEI-UHFFFAOYSA-N	552.682	3.302	0	1	KGAF	
O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2n[nH]c(=O)o2)cc1	201536014	RCCJGKQQAVJFBG-SYZXBLONSA-N	556.970	3.038	0	1	KGAF	
NS(=O)(=O)NCc1nnc([C@H](NC(=O)Nc2ccc(F)cc2)c2nc3ccc(-c4ccc(F)nc4)cc3s2)o1	206761423	TUHLTTPOEXVXFA-FQEVSTJZSA-N	572.579	3.224	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3O[C@@]12O	255202483	CLKOLSXTLOJPSL-WWNDETBXSA-N	560.684	3.393	0	1	KGAF	
C[C@@H]1[C@@H]2CC[C@@H]1C[C@@](C)(O)[C@]1(O)[C@H]3O[C@@]4(c5ccccc5)O[C@@H]1[C@@H]1[C@@H]5O[C@]5(CO)[C@@H](O)[C@]5(O)[C@H](CC[C@H]5[C@@]1(O4)[C@@H]3C)OC(=O)C=CC=C[C@@H]2OC(=O)c1ccccc1	255220497	IXYFWJDPNIHVPG-PXUKMSTHSA-N	800.898	3.059	0	1	KGAF	
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)CCC/C=C/[C@@H]3C[C@H](C)CO[C@]3(O)C[C@@H](O2)[C@@H]1C	299844226	NORZLTHXFWGSAT-QUCWCAJNSA-N	901.141	3.160	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2	299875117	CNBPZJYPTHPAOO-MCPPRULHSA-N	566.699	3.134	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCCSC)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299877246	GYJAHYPWOSBOEC-DNVJHFABSA-N	505.681	3.443	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2	299877323	HAUGPTWRYPYVMI-MXSCXNJPSA-N	563.743	3.206	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)[C@@H](O)c3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	299884994	UTYDUDSENYHSIS-XDFFSJMGSA-N	575.662	3.346	0	1	KGAF	
O=S(=O)(NCc1nc2c(Br)ccc(Br)c2[nH]1)c1ccc2c(c1)OCCO2	586941102	FUXLTLWGJRKFLE-UHFFFAOYSA-N	503.172	3.338	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4nc(Br)c[nH]c-4n3)c2)cc1	586954107	WAYFOCAFSUEYCH-HJWRWDBZSA-N	614.482	3.365	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1cccc(C=O)c1	587305043	DBDYWDLZAULNSQ-QPBKTWBUSA-N	686.666	3.037	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C[C@H]2NCCC[C@@H]2O)(Cn2cnc3ccccc3c2=O)N1	587791178	FPRHMLRJOSZYDQ-UYJSTHFGSA-N	515.427	3.231	0	1	KGAF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]3(c3ccccn3)C3CNC3)c(O)c2C(=O)O1	962936711	PXXIVCGZGLSDFI-QKCOYHTPSA-N	547.995	3.157	0	1	KGAF	
CCOC(=O)CC[C@]1([C@@H](C)O)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962972492	RXFXSRCWMRKOOM-MTSHUXGRSA-N	559.999	3.218	0	1	KGAF	
CCOP(=O)(OCC)[C@@H]1C[C@@H](Cn2c(=O)n(C(=O)c3cccc(F)c3)c(=O)c3ccccc32)ON1C	1772633958	PWXRVQQTFIZEHB-GHTZIAJQSA-N	519.466	3.219	0	1	KGAF	
O=C1N[C@H](Cc2cn([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc23)C(=O)N[C@H]1Cc1ccccc1	2356700757	FETKGWYJMCJTFQ-DBMYQWFQSA-N	664.766	3.247	0	1	KGAF	
CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	253621044	UIMNSFHMDZUYPC-NRUNVSGISA-N	573.532	3.329	0	3	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	788058	SMWFQTXKGUVBLJ-MHZLTWQESA-N	590.725	3.057	0	1	KGAF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCCN1C(=O)c2cccc3cccc(c23)C1=O)P(=O)(O)O	3930581	VAKSYJYARAOAEQ-QKDODKLFSA-N	622.659	3.198	0	1	KGAF	
CN(CC(=O)Nc1ccc(Br)cc1C(=O)O)CC(=O)Nc1ccc(Br)cc1C(=O)O	26579162	GRACOZZKTDYBBH-UHFFFAOYSA-N	543.168	3.117	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC(=O)NCCc3cccn3C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	29411231	SUFVZPCCHPQHID-AEBPZMMYSA-N	548.592	3.244	0	1	KGAF	
COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1Br	29415819	HZMWOBKENUFMCQ-UHWKTKJDSA-N	623.191	3.178	0	1	KGAF	
Cn1c(CCc2ccc(C(=N)N)cc2)nc2cc(N(CC(=O)O)S(=O)(=O)c3cccc4cccnc34)ccc21	29465574	AUMKTQJOSFGRPC-UHFFFAOYSA-N	542.621	3.471	0	1	KGAF	
CSc1ccc(CN[C@H]2CCN(C(C)=O)C[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	40953706	JZPMYTFIIOECOU-FCHUYYIVSA-N	522.593	3.053	0	1	KGAF	
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	43278745	VPUNMTHWNSJUOG-FUNYSGQKSA-N	534.690	3.110	0	1	KGAF	
COc1c(-c2ccc3c(c2)CC=C3CN(C)S(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C	59185615	MNFQFJFIUOVKFY-UHFFFAOYSA-N	509.628	3.330	0	1	KGAF	
C[C@H]1C[C@H](CNS(=O)(=O)C(F)(F)F)CCN1S(=O)(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1F	64539323	MSTABAOAMFHNIT-JKSUJKDBSA-N	597.634	3.246	0	1	KGAF	
CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2OC)C(=O)O[C@@H](C)[C@@H]1OC(=O)[C@H](C)CC	73243041	OTKCEAJVYKSBGV-JOKLZZHHSA-N	534.606	3.003	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1	82198742	JJGNVPHXGDEQLQ-GGAORHGYSA-N	514.619	3.480	0	1	KGAF	
COc1ccc(COc2ccc(C(=O)c3c(OCc4ccc(OC)cc4)cc(OC)cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	95575626	NLJHSKQCKIDXOD-JYYCPQESSA-N	662.688	3.280	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95717188	SVYILJWPMMKFJF-YYULODDRSA-N	533.585	3.256	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95754398	OELUKIBPVFGWPS-IABYTQIASA-N	623.776	3.174	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1	95810182	GHLJLHKVBJDFKH-STWLZBDKSA-N	551.648	3.154	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc4c(c2)OCO4)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95837072	JBQLQJBKRILBSN-HMTCLSAISA-N	563.655	3.062	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95855682	IGAPQDCTLSQDIE-OWOAZTCBSA-N	556.660	3.374	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1	95893159	WOMWNJCZYVCUPK-PFATUAPWSA-N	509.603	3.377	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1	95901951	CRNISVWSFUFTQR-BYAUNOKSSA-N	556.612	3.336	0	1	KGAF	
COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC	104480830	WXCLWEYTFOQSBE-SVBPBHIXSA-N	575.662	3.475	0	1	KGAF	
CCc1cc(-c2noc(-c3cc(C)c(CNCC(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	117932290	SPUDJSAJYSSDNC-FQEVSTJZSA-N	516.664	3.238	0	1	KGAF	
Cc1ccc(-n2nc(C3CCN([S@](=O)c4cn(C)cn4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1	143379469	ITTYFMLZDOANNM-LHEWISCISA-N	529.630	3.111	0	1	KGAF	
NCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O	299865466	TXVUROLPUDSHNS-XHUJMWDFSA-N	790.957	3.250	0	1	KGAF	
NC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc3c(c2)nc(Nc2ccccc2)n3CCN2CCOCC2)CC1	299875726	DKAZFNRQWNOPEQ-MEMLXQNLSA-N	504.635	3.134	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	299877422	HFSJNTOBIJVNPJ-KCHLEUMXSA-N	689.876	3.023	0	1	KGAF	
COC(=O)C[C@H](OC(C)=O)[C@@]1(C)[C@H](C(C)(C)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]312	473131274	NURFREAQWIKAFC-BXVCHGIDSA-N	648.702	3.203	0	1	KGAF	
C[C@]1(c2ccc(SCC(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289060	KYOVKIRWHUWLAQ-SYDOKRSASA-N	632.634	3.169	0	1	KGAF	
Cc1nc(-c2ccccc2F)sc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293522	IXMCKCOMAZLRGF-IQZPOPBASA-N	651.665	3.382	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(-c4ccccc4)n(-c4ccccc4)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587297328	BLEALSPSCBGXKM-FBYUKEOBSA-N	664.667	3.490	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(=O)N(Cc4cccc5ccccc45)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308283	XEFXQUYTENXVIF-QHTAOITQSA-N	703.700	3.491	0	1	KGAF	
CC[C@@H]1OC=C[C@]2(C1=O)c1ccccc1C[C@@H](C(=O)O)N2C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962968762	MMMSUXCZKLCISE-CITXBNOYSA-N	525.941	3.386	0	1	KGAF	
COCCOCCOCCOCCOCCOCCOCCOCC[C@H]1c2cccc(Br)c2CCN1C	963280632	OEOQOPATECXJBL-MHZLTWQESA-N	592.568	3.131	0	1	KGAF	
O=C1NS(=O)(=O)c2cccc(-c3cnc(N4CCOCC4)c4nc(/C=C/c5ccc6ccccc6n5)cn34)c21	1772649218	BRMOWHFCLMKYGS-ZHACJKMWSA-N	538.589	3.384	0	1	KGAF	
CNC(=O)[C@@H]1C[C@H](N2CCc3c(cccc3OCCc3ccccc3)C2)CN1C(=O)c1ccc(CN)c(OC)c1	1857534694	PAZGSUVUHZFUIE-XCZPVHLTSA-N	542.680	3.163	0	1	KGAF	
CC(=O)c1ccc(C(=O)N2CCc3sc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cc3C2)cc1	1857601531	JXFAWTZWNJZBCZ-VWLOTQADSA-N	517.651	3.298	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cc(N6CCOCC6)nc(=N)[nH]5)CC4)cc3n2)cc1Cl	1857619484	NCQZHMHYSJERLL-UHFFFAOYSA-N	551.051	3.038	0	1	KGAF	
N=C1NC(=N)N(OCCCCCCON2C(=N)NC(=N)N[C@@H]2C=Cc2ccccc2)[C@@H](C=Cc2ccccc2)N1	1857622111	GKMZEVUPPXQNSS-ZEQRLZLVSA-N	544.664	3.218	0	1	KGAF	
CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(-c5nnn(C)n5)ccc43)c3ccccc3)cc2)CC1	1857643934	REMWVXFHAPBPEU-ZIADKAODSA-N	563.666	3.020	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2c(I)c(F)c(O)nc2=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1	1857757434	YXNSOKHHYUBZRO-UZOFVWCISA-N	755.430	3.390	0	1	KGAF	
CN[C@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N[C@@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C	2356342678	CKNBFSIURUOKMN-VIJSPRBVSA-N	573.823	3.086	0	1	KGAF	
CO[C@H]1C[C@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](O)[C@]4(C)[C@H](C(C)=O)CC[C@@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1	2356443751	XHNBLWKMNRQEDK-NKWWAXRMSA-N	927.135	3.202	0	1	KGAF	
COC[C@@H](O)[C@]1(O)CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O[C@@H]5C[C@H](O)[C@@H](O[C@@H]6C[C@H](OC)[C@@H](O[C@@H]7C[C@H](OC)[C@H](O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C	2356451718	PJKGFIPRAGWOAR-ITLTVVANSA-N	799.008	3.115	0	1	KGAF	
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)(C)[C@H]5CC[C@@]43C)[C@@H]2[C@@H]1O	2356662084	BPRNBIVVHNFCPZ-XDLVABBYSA-N	634.851	3.463	0	1	KGAF	
O=C1N[C@H](Cc2cn([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccccc34)c3ccccc23)C(=O)N[C@H]1Cc1ccccc1	2356700761	FETKGWYJMCJTFQ-IBSMEXFRSA-N	664.766	3.247	0	1	KGAF	
Cc1cc2c(c(O)c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1O)O3)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1C)O2	2356726570	XPCAPFZNSNDTQW-PLZYPZQPSA-N	566.559	3.149	0	1	KGAF	
COC(=O)C1=C2[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)C[C@@H]3C(=O)O[C@@H](c4ccoc4)C[C@@]3(C)[C@@H]2CCC1	2356727439	NOVOLPMLVDPXJH-YWNNSHGHSA-N	690.695	3.032	0	1	KGAF	
COc1ccc2c(c1OC)O[C@H]1c3c(Cn4cc5cc[nH]c5c4)cc(O[C@H]4O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3O[C@@H](Cc3ccccc3)[C@H]21	2356768326	OJWIPAFLLAUWKG-SOIHOISWSA-N	756.761	3.460	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]2O)C[C@]2(C)[C@@H](CCC(=CCO)CO)C(C)=CC[C@H]2C1(C)C	2356784159	NLUJZWRFFGTCSK-LSRINRDTSA-N	608.769	3.358	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@@H](C2=C(CC(=O)N3CC(CNC)C3)CNC(N)=C2)[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356820769	FOBDHDCMGKEYMY-ZFZRFSRNSA-N	658.796	3.004	0	1	KGAF	
COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@H]2C[C@@H](CCO)CCC[C@@H](O)C2)OC(C)=O)c(C2=C[C](N)NC=C2)cc1O	2356839134	BOGNJCMENFRQPV-KNGWUHJGSA-N	573.707	3.475	0	1	KGAF	
CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1CCc1ccc(O)cc1	199226201	CAUMVWLEAYQLEC-FTJBHMTQSA-N	554.732	3.098	0	3	KGAF	
COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)cc1	758331	LWKOCGNVLRHRMU-FQRUVTKNSA-N	508.663	3.370	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	4338549	HDUXFUJEURPWOW-JWQCQUIFSA-N	618.797	3.470	0	1	KGAF	
CCC[C@@H]1Cc2cc3c(c(O)c2C(=O)O1)-c1c(c(OC)c2oc4c(O)ccc(O)c4c(=O)c2c1O)[C@H](O)[C@H]3O	14262860	YZPKZUDJYLOISS-YKRHSUMRSA-N	536.489	3.406	0	1	KGAF	biogenic
C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3nc[nH]n3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	26657719	CELGRUOLPJJNJO-CVDCTZTESA-N	552.440	3.134	0	1	KGAF	
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(NCCCN2CCOCC2)n1	28388809	NKGDTSPVRGEJTI-UHFFFAOYSA-N	532.649	3.147	0	1	KGAF	
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC(CCO)CC2)C1	29328197	HEZVLCOQNCEDHI-DFBJGRDBSA-N	524.687	3.283	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC(=O)NCc3ccncc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	29409281	QNVRVGVVFLLGEE-VVPROGHOSA-N	532.549	3.258	0	1	KGAF	
CN1C[C@@](C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccc(F)cc3)C(=O)C(=O)O)cc21	73273567	KWNXTVNWYDGVFG-MHZLTWQESA-N	506.534	3.394	0	1	KGAF	
COc1cc2nc(N3CCC(CNC(=O)c4cnccn4)CC3)nc(NCCCOC(C)C)c2cc1OC	82119366	JCHPCOGOSCLYAK-UHFFFAOYSA-N	523.638	3.310	0	1	KGAF	
Cc1ccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccccc3)nn4CC(=O)NC[C@H]3CCCO3)C2)cc1	82200979	MJNIWJVVPAJZFF-JOCHJYFZSA-N	525.609	3.194	0	1	KGAF	
Cc1nc(NCCNS(C)(=O)=O)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12	84634556	YMZKNQNUDCDOQH-BJMVGYQFSA-N	509.510	3.450	0	1	KGAF	
CC(C)C[C@H](CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	95542966	JTRIMPIOJZGKFB-XWRHLKSWSA-N	783.950	3.168	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C(=O)CCC(=O)O)c2ccccc12)NC(=O)C[C@H]1NC(=O)[C@H]2C3CCC(CC3)N2C1=O	95609846	HLIHPODCOYBKPV-XEXTUTHBSA-N	788.902	3.218	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	95818712	KGXPZLJPTXNFCX-UDCNLSRBSA-N	569.659	3.258	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)c3ccncc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95857543	RWCQFJGOOHAVAK-RPPIVITFSA-N	564.643	3.252	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1	95885469	GFCPJFACKGWXQD-LUZMIZLMSA-N	557.496	3.306	0	1	KGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NCC4CC4)O[C@H]2CO3)cc1	95892866	IGRBOWQNYYEHHT-VTZPFEBOSA-N	507.587	3.244	0	1	KGAF	
O=C(N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	100367619	GQCWIZZVARXZGR-MXHPWPRMSA-N	547.516	3.192	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C	104338654	RRXDLSXIYPWQLS-ZEQRLZLVSA-N	546.709	3.300	0	1	KGAF	
CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104360999	APXZIOOHIBLADZ-AHKZPQOWSA-N	614.143	3.283	0	1	KGAF	
COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC	105154361	CYTWXTOUEUEKHV-UHFFFAOYSA-N	547.616	3.402	0	1	KGAF	
C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccc(Br)cn3)n[nH]c2C1(C)C	114200291	WMBMADXXHMYQOJ-ZFWWWQNUSA-N	502.417	3.159	0	1	KGAF	
COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(C)cc(NS(C)(=O)=O)c2F)n1	169137165	NKKOLHWQHWBPAP-ZDUSSCGKSA-N	517.587	3.387	0	1	KGAF	
Nc1ccn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)n1	238760662	LNTGQFREGXHRAN-MNPUUQGPSA-N	555.543	3.031	0	1	KGAF	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@H]12	253667976	UDRTUFZNVUDRLU-JSVNPDMWSA-N	516.038	3.303	0	1	KGAF	
O=C(O)CCCCOc1ccc(C=c2nc(O)c(=Cc3ccc(NC(=O)c4cccs4)cc3)nc2O)cc1	253898184	QVIPDSYCCPJOOX-UHFFFAOYSA-N	531.590	3.493	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@@H]1OC[C@@]23[C@H]4C(=O)C[C@]5(C)[C@@H](c6ccoc6)CC(=O)[C@H]5[C@]4(C)[C@@H](O)C[C@H]2[C@]1(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3O	255260246	PYOXOZWYWKTZHH-RIXURFDQSA-N	658.741	3.111	0	1	KGAF	
CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@@H]2CC[C@@H]1[C@@H](C)[C@H]1CC[C@H](C)CN1C	255261361	QPROHGSYTDPALP-ODMHOEAOSA-N	589.814	3.296	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	263638296	TVUQUDJOLFMOKT-BPXGVECKSA-N	534.701	3.379	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCc1ccccc1	299882627	QBRQWLPANFXODS-IDZRBWSNSA-N	573.690	3.252	0	1	KGAF	
CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCC2)C(=O)C1=O	473110940	YDWPLDCELAEATF-YDPTYEFTSA-N	673.855	3.073	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(Br)ccc(Br)c3[nH]2)[C@H](C)O)cc1	586939756	WQFYMZJKPRDYBX-LKFCYVNXSA-N	519.215	3.497	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)[nH]c2c1	586945548	IVWLJMLUHLGUIF-QGZVFWFLSA-N	506.650	3.026	0	1	KGAF	
CCN(C(=O)[C@@H]1C(=O)N(C)c2cccc(Cl)c2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3)c1ccccc1	587291270	OASPFRBCTFUGFG-YSUWCEOWSA-N	773.191	3.091	0	1	KGAF	
COc1ccc(-c2nc3scc(C)n3c2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587321761	KOQQXGCXASURAI-WSCOZLQXSA-N	688.711	3.330	0	1	KGAF	
CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21)C1CCNCC1	1857637258	MCQNVYUWEOZFGZ-SARPRWNPSA-N	712.317	3.125	0	1	KGAF	
N[C@@H]1CC[C@@H]2CCc3ccccc3[C@@]21C[C@@H]1c2cc(O)c(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2N(C(=O)C=Cc2ccc(O)c([C@@H]3CC[C@@H](CNc4ccc[nH]4)c4nc[nH]c43)c2)[C@H]1C(=O)O	2356354783	ASHAOUKTPRISEM-NUWJPYBVSA-N	933.028	3.378	0	1	KGAF	
CC(=O)O[C@@H](C[C@H]1C=C(C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	2356471532	QYJNHCJKVKCJTN-IHRZYDEWSA-N	706.870	3.203	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H]([C@@H](C)O)CC[C@@]54O)C3)O[C@@H]2C)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1O	2356472372	VMHNLBLXFHNTGP-LLHMRIJGSA-N	768.982	3.344	0	1	KGAF	
CC(=O)OC(C)(C)CCC(=O)[C@H](C)[C@@H]1[C@@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C	2356520077	ZFZUVOGTEOWRBB-IOQWAERMSA-N	694.903	3.045	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C)Oc2ccc(O)c(c2)C=CNC1=O	2356592634	DXPDHISZCSUSCO-DFCZSKQWSA-N	647.817	3.076	0	1	KGAF	
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](OC=O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C	2356754336	WWGXDFBQKKJFNA-MYFLCSFKSA-N	666.893	3.476	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C	2356768344	OKWFLKIFQAURIN-NKDGLFHZSA-N	651.808	3.225	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](NC)C(C)C)[C@H](c2ccccc2)Oc2ccc(cc2)C=CNC1=O	2356785823	XSBUQJKROKZPTL-XTFANFIPSA-N	506.647	3.167	0	1	KGAF	
COC(=O)CNC(=O)C=CCCCCC[C@@H]1O[C@@]2(CCCCC[C@H](O)[C@H](O)CCCCCCCOC[C@@H](COS(=O)(=O)O)NS(=O)(=O)O)CCC[C@H]1O2	2356798179	OYOGPYWPKHVCOE-QGONMOOXSA-N	803.003	3.056	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC2CCCCC2)CC[C@H]1CNC	2356811580	BFGKIIQJPWYHCF-DOROYBGYSA-N	516.727	3.360	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N1CCC[C@@H]1C(=O)O)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C	2356816288	CZTIPXPWSQRPSH-GYCNNHBDSA-N	775.004	3.310	0	1	KGAF	
C[C@@H](C=C[C@H](C)CCOS(=O)(=O)O)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356833857	KKOSQHIIKZYZAN-BSRCKNAQSA-N	530.724	3.101	0	1	KGAF	
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O	3914690	NDENPPYDSJTEJR-MYHRABSESA-N	654.809	3.230	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)Cn1c(-c2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)C(=O)c1nccs1	3994483	SDJCPIWSKUPZHH-NRFANRHFSA-N	607.140	3.306	0	1	KGAF	
CC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1	13589359	WFYIZCUPTDWCAS-GOSISDBHSA-N	501.603	3.046	0	1	KGAF	
CC(C)(C)OC(=O)NCCNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1	26274525	ATASHSHAGAFYFH-UHFFFAOYSA-N	613.719	3.384	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1	26286623	MVYXLECVDOEAMW-OEHSNOHSSA-N	608.736	3.267	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CCCC[C@@H]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	26653810	XOIQEUVHGSXNQC-URYJJRPLSA-N	594.753	3.356	0	1	KGAF	
CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1OC	27329948	DQCYYWKVEFPNIO-PKTZIBPZSA-N	511.619	3.159	0	1	KGAF	
CCc1ncnc(N[C@H](C)c2ccc(OC(=O)NCCOCCOCCOCCNC(C)=O)cc2)c1Cl	28887843	CNELRWITGVDCQG-GOSISDBHSA-N	538.045	3.140	0	1	KGAF	
C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	49807350	RSWCRIZKTCXEMI-XTGQWPSKSA-N	662.784	3.445	0	1	KGAF	
CCCCOC(=O)COC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82086119	DKIIVAWMQCUVGP-NRFANRHFSA-N	524.526	3.272	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccoc4)CC3)nc(NCCCOC(C)C)c2cc1OC	82118985	GGXZPSRCBLWTCN-UHFFFAOYSA-N	526.638	3.019	0	1	KGAF	
O=C(N[C@@H]1CCN(Cc2ccccc2)C1)[C@@H]1CN(CC2CC2)C[C@@H]1C(=O)NCCc1cccc(Cl)c1	84729422	PTGMBGNWULMODB-KWXIBIRDSA-N	509.094	3.347	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2c(C)noc2C)O3)cc1	95821318	QXUGLWBTGLQESK-BATDWUPUSA-N	629.736	3.414	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@@H]3[C@@H](CO)O2)cc1	95900314	WDVMFXWGGYMVKP-UFUIAINPSA-N	509.603	3.460	0	1	KGAF	
CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)O)CC[C@]54O)C3)C[C@H]2OC)[C@@H]1O	95910419	IPWUXBATRUGPLD-VIRRBAFHSA-N	638.839	3.463	0	1	KGAF	
O=C(Cc1ccc(F)cc1)NCCNC(=O)C1(NC(=O)c2ccc(C(F)(F)F)nc2)CCN(Cc2ccccc2)CC1	96921955	RPKJBAHVEZNAFP-UHFFFAOYSA-N	585.602	3.479	0	1	KGAF	
CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCC(O)CC4)CC3)n2)CC1	100628588	BKDFUBKUTUBYSW-SZPZYZBQSA-N	580.755	3.388	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CCNC(=O)OCc1ccccc1	104612155	NAQSWDHCUHUGRQ-ZYEMSUIVSA-N	555.672	3.021	0	1	KGAF	
O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCNCC5)cc4)cc3)ccc(O)c2[nH]1	114575264	RWBDYOUHRBKWMC-LJAQVGFWSA-N	543.668	3.127	0	1	KGAF	
COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@](O)([C@@H](C(=O)N4CCC[C@@H]4NC(=O)C(C)C)[C@@H]2c2ccccc2)[C@H]3O)OCO5)cc1	137461670	HAFLZKVDLUXIRO-VCONDQQTSA-N	630.694	3.403	0	1	KGAF	
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O	150539492	UQMYLXHGJUZAMD-FQEQRRFLSA-N	942.127	3.336	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C/[C@H]2C)cc1	169300276	GKKIPFMPCBTSQL-QQBIPXFVSA-N	689.853	3.067	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2cncc(OC)c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1	206337773	OGBRQNGKSNMMFK-AJQTZOPKSA-N	609.727	3.333	0	1	KGAF	
CC(=O)O[C@H]1[C@H](CO)O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]1O	257550339	TZFLXDBCBUACKU-PPBYEWFMSA-N	795.020	3.135	0	1	KGAF	endogenous,in-man
CN1CCN(CC(=O)N[C@@H]2C[C@@]3(N4CCN(C)CC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1	299813996	CJBMUHMUJCAWQQ-AKMVXAPDSA-N	515.746	3.086	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C(C)C)[C@@H]3O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](c3ccccc3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	299841486	BCKWPVFDVOGCTM-ZSYPQKJKSA-N	812.051	3.319	0	1	KGAF	investigational
COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC	299878235	IQZIYBILMCLBHE-LRXVAGHRSA-N	505.011	3.087	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(C(F)(F)F)cnc4[nH]3)cccc12	586937080	RGKGCIVHVLQEAJ-QGZVFWFLSA-N	548.595	3.479	0	1	KGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(Br)c2[nH]1	586937567	RPXKNNZKCFUVKX-OAHLLOKOSA-N	506.831	3.433	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1	586962090	UPBONJGNLNLUOW-UHFFFAOYSA-N	595.659	3.314	0	1	KGAF	
CCOC(=O)C[C@]1(c2ccc(Cl)c(Br)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282282	LGRYTMOCGJPNCO-UPBIIVBMSA-N	721.937	3.161	0	1	KGAF	
CC(C)(C)OC(=O)Nc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Br)cn1	587286891	PVNVOWSBFJEDHH-PZXWAXCLSA-N	717.522	3.142	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C	587313082	AXLCAYMOCWPASY-TZJSDOTKSA-N	848.851	3.079	0	1	KGAF	
Nc1sc2c(c1[C@@]1(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCCC2	587317826	DXKYSTWBQWPWAN-XFTLHQHWSA-N	673.740	3.362	0	1	KGAF	
O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587659235	ZYTDZNZBFKFLMX-UHFFFAOYSA-N	510.522	3.478	0	1	KGAF	
COCCN(Cc1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)c1cc(F)cc(F)c1	653842833	IJKVNSWSGUDBLV-UHFFFAOYSA-N	501.530	3.263	0	1	KGAF	
COC(=O)c1ccc(O)c([C@@H]2C3=C(O[C@H]2C(C)(C)O)[C@H](C(=O)CCc2ccccc2)[C@H](O)C=C3OC)c1	685935829	BUYHVQYKLADDJT-VBHAUSMQSA-N	508.567	3.409	0	1	KGAF	biogenic,in-vitro
NS(=O)(=O)C[C@@]1(C(F)(F)F)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963022164	OQDMGVSALGAKDR-UZLBHIALSA-N	515.897	3.019	0	1	KGAF	
Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@H](O)CP(=O)(O)O)nc(N2CCOCC2)c1	1772581740	KBCHTFDJOHUYOL-FQEVSTJZSA-N	596.499	3.477	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@H]5[C@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@@H](O)[C@@H](C)O1	1857593638	WDJUZGPOPHTGOT-RTWJVPFJSA-N	764.950	3.247	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3cc(F)ccc34)C[C@H]12	2356377810	MFFIWHOOXAKPKX-DQHYPEPGSA-N	682.756	3.189	0	1	KGAF	
COc1ccc2cc1C=CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C)O2	2356385211	JNBWNLPBFQTODE-ZHAKMVSLSA-N	627.827	3.182	0	1	KGAF	
CC(=O)[C@@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@@]21C	2356488476	NXDYHYDLOHUSEW-SJXHSKBWSA-N	510.627	3.095	0	1	KGAF	
C[C@H]1O[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@@]54O)C3)O[C@@H]2C)C[C@H](O)[C@@H]1O	2356613917	CERUVRSAHAFOLZ-IUBGJPNSSA-N	634.807	3.366	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2[C@H](O)C[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@@H]4CC5=CC[C@@H]6C(=O)[C@H](c7ccoc7C)CC[C@@H]6[C@]5(C)C[C@@H]4O)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O	2356651192	FKGHOKMOXIJORP-KFMNQUEISA-N	734.880	3.416	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](NC)C(C)C)[C@@H](c2ccccc2)Oc2ccc(cc2)C=CNC1=O	2356785824	XSBUQJKROKZPTL-YZKDDNBGSA-N	506.647	3.167	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H](CCc1cc(OCCO)c(O)cc1C1=CCNC(N)=C1)OC(C)=O)[C@@H]1CCCCC[C@@H](CO)C1	2356824644	GWUAZEQDBPVDFB-YHZZZHQLSA-N	574.715	3.315	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]([C@@H](CO)c2cccc(O)c2)c2cc[nH]c(=N)c2CC[C@H](CC2=CN[C](N)C=C2)[C@@]1(C)O3	2356864171	NZCTWHUHLUPETD-NFJBUBLBSA-N	765.840	3.400	0	1	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C	203460583	MUOVURRONUKZTR-VLWKVXORSA-N	636.742	3.391	0	3	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)c(F)c2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1	14951377	QDJXSZXMSHHSJN-IARZGTGTSA-N	616.687	3.308	0	1	KGAF	
NC(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1	22927863	BGDPOOZYXVGESF-RUZDIDTESA-N	508.494	3.034	0	1	KGAF	
Cc1ccc(Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1	43523559	YJUUCZXSJICTBE-GDLZYMKVSA-N	545.594	3.280	0	1	KGAF	
CC(=O)N1CCN(C(=O)C[C@@H]2c3nc(-c4ccccc4)sc3C[C@H]3[C@]2(C)CC[C@@H](O)[C@@]3(C)CO)CC1	43553642	IPBVUJONECJEMU-JLKNXNJTSA-N	511.688	3.306	0	1	KGAF	biogenic
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC	82165056	JYUUBMXAYLZYOI-ISKFKSNPSA-N	518.724	3.073	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82199273	CIVOVLQNKXJMFN-UNMCSNQZSA-N	500.592	3.437	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82200661	XKYRJRIYBYDIPQ-XPUQUNOQSA-N	511.619	3.410	0	1	KGAF	
Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN4CCOC[C@H]4C3)cc2n1	95554413	JSISTYTUHYTCID-QGZVFWFLSA-N	508.623	3.332	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O	95772080	ZSEYPCRPEDKTKW-QSGNWFJVSA-N	697.902	3.399	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@H](C)CO)C2=O	95834829	ICKGACFEFDAKAN-YZZKKUAISA-N	567.108	3.411	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)Cc1ccccc1	95853858	ZXGYYKJJMWZHSP-SXDGJLEOSA-N	524.706	3.248	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)C3CC3)cc2C1=O	95860179	BTLFULALILTTIG-FIAZIHOUSA-N	509.603	3.116	0	1	KGAF	
COc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1	96923742	RKPRAVWHLWEYOD-VJBMBRPKSA-N	550.681	3.272	0	1	KGAF	
CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](NN2C(=O)c3ccccc3C2=O)[C@H]1/C=C/c1ccccc1	103180182	LIGSDZPLMXWIHO-WRDWTKLKSA-N	509.562	3.254	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150531520	WVFHCUSQLBYXPW-QUAQWQRWSA-N	908.066	3.241	0	1	KGAF	
COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](NC(CF)CF)c4ccc(F)cc4)CC3)nc2c(F)c1OC	210873924	BIXBURHTSQGAPR-LJQANCHMSA-N	550.557	3.185	0	1	KGAF	
COc1cc([C@H]2[C@@H](C(=O)N3CCC=CC3=O)[C@H](c3cc(OC)c4c(c3)OCO4)[C@@H]2C(=O)N2CCC=CC2=O)cc(OC)c1OC	238734067	RANXPERGLCULGS-VJLHXPKFSA-N	618.639	3.193	0	1	KGAF	
CC(=O)N1c2ccccc2C2=C[C@H]3[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@]21[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31	254140706	BATGYPOYDXEYHJ-HBBPKWERSA-N	529.552	3.430	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](C)O[C@@H]1O[C@@]1(C)C[C@H](C=C(C)C)O[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]13	255234165	MHCWKKSYGWYURT-NFHDINCKSA-N	981.183	3.164	0	1	KGAF	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(CO)[C@@H](O)[C@H](O)[C@]3(CO)[C@H](O)C[C@]21C	255266933	SQLNCNLALRPMOM-BSYPECRESA-N	506.724	3.026	0	1	KGAF	
CC(C)CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1O	255272357	UXMRFJDJEMYTFD-XBEAECFTSA-N	981.227	3.404	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cc(OC)ccc2OC)C1	299874701	BVEWNDLBXNATQI-SYYKKAFVSA-N	519.639	3.229	0	1	KGAF	
CN(C)S(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@@H]3O)[nH]c2c1	586912914	XUEPTRJFTXHNAS-CHUUCJLQSA-N	643.803	3.210	0	1	KGAF	
CCCOc1c(Br)cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587282467	NCOYVFSNJUQMKV-LUPWXANFSA-N	689.508	3.197	0	1	KGAF	
CCCCOc1c(Cl)cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587286527	ZCMUGXXMUMOVOQ-QSPQLFMXSA-N	659.084	3.478	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cn(-c4ccccc4)nc2-c2ccc4c(c2)OCO4)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587297654	FEWJKFWUNHBSHA-ZQMHRICISA-N	708.676	3.219	0	1	KGAF	
C[C@@H]1CCCN(CCCOc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)C1	587298819	CILSSNPYKOOWDW-HLMWHWBJSA-N	677.747	3.138	0	1	KGAF	
CC1=C(c2ccccc2)Oc2c(C(=O)O)cccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587320043	NPVASIJZZKMDDS-WYSWUGBTSA-N	696.661	3.313	0	1	KGAF	
O=C(O)c1cc(C(=O)O)c2c(n1)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)c1cc(C(=O)O)[nH]c1-2	587343132	AFEKFUZHJKHHPM-NGOKVRLYSA-N	558.430	3.467	0	1	KGAF	
CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2ccc(C(=O)OC)cc2O[C@@H]2CCOC2)c1OCC	587926324	XDEXIIXATBHHRS-GOSISDBHSA-N	533.574	3.439	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@](O)(C(=O)OC)[C@H](C(=O)OC)[C@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1	888075804	KUSGVVPSWLLOSB-OBQDQBQMSA-N	824.972	3.375	0	1	KGAF	
O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@]2(N1)c1ccccc1OS(=O)(=O)[C@H]2C(=O)Nc1ccccc1	962637595	MNEQBXCJLVWHPF-ZCVJKFOLSA-N	548.495	3.157	0	1	KGAF	
CN1CCN(C(=O)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1	1772649048	NIULCDFJNYHAEL-UHFFFAOYSA-N	656.094	3.113	0	1	KGAF	
CC[C@@H](Oc1ccc(Nc2ncc(Cl)c(=Nc3ccccc3C(=O)NC)[nH]2)cc1)C(=O)N1CCOCC1	1857561588	NSRXGGSGKZPAFJ-JOCHJYFZSA-N	525.009	3.415	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@@H](CO)O[C@H](OC(=C[C@@H](C)CC(C)=CCO)CCC=C(C)CO)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356329480	FZSAVXBBXSFKRK-ABPFVTHLSA-N	582.687	3.029	0	1	KGAF	
O=C(O)CCC(=O)N1NC(=C2C(=O)N=c3ccc(Br)cc3=C2c2ccccc2)C[C@@H]1C1=CC[C@H](F)C=C1	2356460954	QKFKXGZHXTUHER-AUSIDOKSSA-N	564.411	3.257	0	1	KGAF	
COC(=O)C1=C2[C@]3([C@H]4C[C@H]5[C@@H](CC[C@H](C)N53)[C@]2(O)C4)[C@@H]2CC[C@H](OC(C)=O)[C@H](OC)[C@@H]2[C@H]1C(=O)Oc1ccccc1	2356465232	KUDYWEJATPUNHI-ZDQUGLAFSA-N	565.663	3.041	0	1	KGAF	
CC(=O)O[C@@H]1CC([C@H](C)[C@H](O)[C@@H]2C[C@H](C)C(=O)O2)=C2CC[C@]3(O)C[C@]45OC(=O)C[C@@H]4OC(C)(C)[C@@H]5CC[C@H]3[C@@]21C	2356779403	AFJWIMRRIPHKJI-RGVOAYLPSA-N	560.684	3.378	0	1	KGAF	
O=C(C=Cc1ccc(O)c(CC2=NCN=C2)c1)N1c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@H](C3(c4ccccc4)CCCCC3)C=C[C@@]21C(=O)O	2356860162	UCKCNKIOXBMLTN-JNAXKLEESA-N	779.843	3.357	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(C)(C)C)cc2)OCc2cn(nn2)CCCC1=O	95699168	APMQHRQBDHMONS-NMMYMHLASA-N	514.671	3.264	0	3	KGAF	
COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCCN2CCCCC2)[C@H]4C(=O)NC2CCCCC2)c1	254043151	IOOKOVSIRAEBPQ-USSMBOJYSA-N	550.700	3.109	0	3	KGAF	
CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21	787967	JJHUFHHKEXSTOZ-VWLOTQADSA-N	569.772	3.336	0	1	KGAF	
Clc1c(Cl)c(CN2CCCNCCNCCCNCC2)c(Cl)c(CN2CCCNCCNCCCNCC2)c1Cl	27203067	PTDLVNBLFNWNGP-UHFFFAOYSA-N	640.576	3.029	0	1	KGAF	
N[C@H](CCC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1)C(=O)O	27881890	AWYHIRMGKSAPOA-MEKIYTOJSA-O	658.631	3.096	0	1	KGAF	
COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccccc3)CCS(=O)CC2)C(=O)O)cc1	27989410	TXTKZSBIOMEMHC-UGUNWOKGSA-N	555.674	3.229	0	1	KGAF	
CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	34038781	JHRPAPGABDGYAN-PZJWPPBQSA-N	502.681	3.016	0	1	KGAF	
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	40934455	ITMUUFDDBRYVNJ-DXTSASTQSA-N	518.691	3.153	0	1	KGAF	
COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2c2cnc(N(C)C)nc2)c1OC	43170807	MMLDINXSLFMQNR-OGJPMFGRSA-N	565.638	3.084	0	1	KGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccco2)[C@H](O)CNC2CCCCC2)cc(N2CCCCS2(=O)=O)c1	45195148	WGTPDGWMVISXRN-IZZNHLLZSA-N	532.707	3.266	0	1	KGAF	
OC(Cn1c[n+](Cc2ccc(F)cc2F)cn1)(Cn1c[n+](Cc2ccc(F)cc2F)cn1)c1ccc(F)cc1F	72104685	YDMXCBJIMAARLE-UHFFFAOYSA-N	560.502	3.174	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82200103	FYXHHRZTYDMMLO-VQTJNVASSA-N	514.556	3.372	0	1	KGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1	82214401	KVHOITMOQPKGSV-XYOCJUAJSA-N	501.624	3.273	0	1	KGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	82236674	QCEQRQBPMOKQOY-HFRGRHLUSA-N	527.065	3.209	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](C/C=C/c1ccccc1)C(=O)N[C@H](C(=O)NC[C@H]1O[C@@H](O)[C@H](O)[C@H]1O)C1CCCCC1	84726520	IEEZCRPFZGFDJL-OOTTWVEWSA-N	709.881	3.213	0	1	KGAF	
COc1cccc(C2(O)CCC(N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)n1	95595589	ILLLEZNQARTKHO-UHFFFAOYSA-N	530.551	3.095	0	1	KGAF	
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CCOCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	95703461	QTNBYNGHMARMRP-ISCCLHIJSA-N	532.703	3.489	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95819333	ICGJMNFIRUJJTH-XHNVNVPESA-N	625.766	3.158	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)Cc1ccncc1	95846675	YWIAOBXWLAMNAT-IPVFLDMMSA-N	538.670	3.235	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95846752	DFBAPZSNBAKQTL-GNMOFYLKSA-N	619.737	3.476	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@@]13C[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccco1)C(C)(C)O3	95919089	WULVSWIOMDKFKA-URFXSQLSSA-N	506.548	3.215	0	1	KGAF	biogenic,in-vitro
CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21	101792252	YKXGIMSDZUVCMI-OOSCYNTBSA-N	571.788	3.055	0	1	KGAF	
CSCCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1	104638845	JMRGMYHUYUMZHL-LOSJGSFVSA-N	511.688	3.247	0	1	KGAF	
CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@@H](N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)Nc2ccncc2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O	169329473	PBUIUIIRBSPEJG-KRBLVMCOSA-N	857.018	3.363	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@@H]3C(=O)N4[C@H]3SC(C)(C)[C@@H]4C(=O)O)cc2)c1OC(C)=O	169371402	VDRLAAGPEBQWFQ-YGPFWUSISA-N	876.894	3.255	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OCOCCO)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)C)c3ccco3)C(C)=C1C2(C)C	169372665	XRGPWWRVZAPBMP-WWPLZMRNSA-N	885.957	3.384	0	1	KGAF	
CC(C)c1nn(-c2ccc(C(N)=O)cc2CN2CCOCC2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12	169703527	DQBSQJHPICXACN-UHFFFAOYSA-N	525.617	3.061	0	1	KGAF	
COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCOC(N)=N2)c2cc(C4=CCCOC4)ncc2O3)cn1	205174265	NCRPESNIOMHVLM-SANMLTNESA-N	500.515	3.021	0	1	KGAF	
COCCn1cc(COCc2cn(CCOCCOCCOCCNS(=O)(=O)c3cccc([C@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)nn2)nn1	207190096	AKVYWNXKTASVTB-WJOKGBTCSA-N	767.737	3.145	0	1	KGAF	
C[C@H](Nc1ncnc(N)c1C#Cc1ccccn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(S(N)(=O)=O)c1	209633498	QVEHIZRHACHFOI-INIZCTEOSA-N	573.038	3.027	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(COC(C)=O)[C@@H](OC(C)=O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C	238754352	BAMLERHHOGMUAX-PHMWVENKSA-N	514.615	3.474	0	1	KGAF	
CCC[C@H](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)NC[C@@H](C)CC	253863471	HEYZRIKYGFPDQJ-SWPARKKZSA-N	709.933	3.330	0	1	KGAF	
C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC=CC[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1	254010584	GGQZATUPSKWRKH-ZUDIISFQSA-N	510.606	3.108	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O[C@@H]3OC[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@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	255209754	FQQHBSIHBIECLU-IXMVOWGXSA-N	764.950	3.048	0	1	KGAF	
CCC[C@H](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)N[C@H](C)CC	261160927	QUYMXKYHCFJIIB-FCTSTFTHSA-N	695.906	3.082	0	1	KGAF	
CC(C)(C)c1cc(Br)c(O)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587281652	FPMCPGCZRHHVCJ-UGECXMDZSA-N	673.509	3.403	0	1	KGAF	
C[C@]1([C@@H]2C[C@@H]2c2ccccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283616	DITRLDDVQJCSDX-NNEDANCXSA-N	611.043	3.112	0	1	KGAF	
CC[C@@H](C)Oc1c(Cl)cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587286020	WKHSWKXROLZQGA-WTRBNQLBSA-N	659.084	3.477	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(cc3c(c2O)[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@](C)(O)[C@@H]3C(=O)OC)C(=O)c2c3c(cc(O)c21)[C@@]1(C)O[C@@H](O3)[C@H](O)[C@H](N(C)C)[C@@H]1O	587471560	TVAOVZZFVGHKDD-YLSYCWFXSA-N	964.027	3.474	0	1	KGAF	
CCc1cc(-c2noc(-c3cnc(C4CCCC4)c(OC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	653846519	IJXACFLXGIPADO-NRFANRHFSA-N	510.591	3.184	0	1	KGAF	
COc1cnc(-n2cnc(C)n2)c2[nH]cc([C@]3(C(=O)N4CCN(C(=O)c5ccccc5)CC4)N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)c12	962774947	YQZQSJUGAUFDIE-INJOXJOKSA-N	672.668	3.335	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)c5cnn(C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C	1857626707	YSHQQMXOTOWAPQ-HVGVYENXSA-N	820.970	3.008	0	1	KGAF	
CC(C)CCCC[C@H](C)CCO[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](OCC[C@@H](C)CCCCC(C)C)[C@H]2N)[C@@H]1O	1857649523	XFFVQOKTOHVMCE-PKPKEGTQSA-N	630.956	3.418	0	1	KGAF	
CCO[C@](O)(Nc1ccc(C(=O)O)cc1)Nc1nc2c(s1)C[C@H](N1C(=O)c3ccccc3C1=O)CC2	1857656164	COGUISPNQZYVFZ-PUAOIOHZSA-N	508.556	3.159	0	1	KGAF	
CC(C)[C@@H](CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O	2356313326	WKYNRZGNFRKSLN-LKRUCICPSA-N	532.740	3.323	0	1	KGAF	
COC(=O)[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@]4(C)[C@@H](C(=O)C[C@H]4c4ccoc4)[C@]3(C)[C@H](O)C[C@@H]12	2356422447	CWTDSZFZZNGELD-JICRKLTASA-N	660.757	3.357	0	1	KGAF	
CC=C(C)C(=O)OCC1=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2[C@@]1(C)COC(=O)c1ccccc1	2356453125	OTHCHCNQKHHGNQ-VRIMKDFHSA-N	550.648	3.169	0	1	KGAF	
COc1cc([C@H]2Oc3ccc(C=CC(=O)NCCc4ccc(O)cc4)cc3O[C@@H]2CO)cc(OC)c1O	2356538540	IGDCFSHZJNAISI-LEAFIULHSA-N	507.539	3.361	0	1	KGAF	
CCCC(=O)O[C@]1(C)CC[C@H](OC(C)=O)[C@](C)(O)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)[C@H](O)C[C@](C)(OC(C)=O)[C@@H]21	2356651694	YCZBRNLJJMJIRM-SPTQJWDWSA-N	526.667	3.313	0	1	KGAF	
O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cnc2ccccc2c1	13436078	LEEJTINVSSJMDG-CYFREDJKSA-N	501.587	3.101	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C=CCOC1	14942899	LYPBPTICLJCIAA-HBEKHWMPSA-N	527.706	3.435	0	1	KGAF	
O=C(Nc1ccc2c(c1)OCCOCCOCCOCCO2)c1ccc(C(=O)Nc2ccc3c(c2)OCCOCCOCCOCCO3)nc1	28708345	PEENNRWJQQLQTO-UHFFFAOYSA-N	697.738	3.228	0	1	KGAF	
CC(C)C(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1	45356355	YMCGRKXNVOGPJW-DEOSSOPVSA-N	522.646	3.296	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccn2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2	49778381	CFXFLQMJJDCVNR-MSUBEGKCSA-N	683.780	3.496	0	1	KGAF	
CNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4CC[C@H](C)O)cc2)cc1	72112939	NNJGFWAWUICHFT-NUZLPUNMSA-N	606.764	3.212	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1	95847542	LBFGSGPAKMVNIQ-IEOSBIPESA-N	631.773	3.345	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95847832	QVGBRGZSFUIHFN-LZJOCLMNSA-N	530.588	3.166	0	1	KGAF	
COc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@@H](CCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1	103251271	UTGHIUITNUXCRZ-IBGZPJMESA-N	506.950	3.052	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104542927	RLQVHZUSFYPMNN-FTJBHMTQSA-N	541.645	3.075	0	1	KGAF	
COc1cccc(CNC(=O)[C@H](CSCNC(C)=O)NC(=O)c2csc(Nc3ccccc3)n2)c1OC	104959738	SSLVRUGWNQCWHS-IBGZPJMESA-N	543.671	3.146	0	1	KGAF	
COCCc1ccc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)C1CCN(C(C)=O)CC1	138405543	YACMXNNGXDLHHB-UHFFFAOYSA-N	513.620	3.324	0	1	KGAF	
CCCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	150558642	RHAGEQSMXZMAPU-MQDBWYGVSA-N	931.232	3.392	0	1	KGAF	
CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(NC(=S)NC(=O)COc2ccc(Br)cc2Cl)c1	205885345	CFBBNKTYQXLBCJ-KRWDZBQOSA-N	591.937	3.173	0	1	KGAF	
CC[C@@H](C)C(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@@]13OC(C)(C)[C@H]([C@@H]3OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)c1ccoc1	238736731	QDQMEZHVPUKELZ-NYOBZLIESA-N	708.754	3.076	0	1	KGAF	
CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@@H](OC(=O)CC(C)(C)OC(C)=O)[C@@]2(O)COC(=O)[C@H](OC(=O)CC(C)C)C(C)C	238781880	CIZJPULCDUBAOL-OKIQOHIJSA-N	682.760	3.467	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)CON1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	253694171	ASYDZESOXVSRHJ-CWBAVEFDSA-N	587.673	3.363	0	1	KGAF	
C[C@@H]1C2=C3C=C[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C	255222551	KGDLSCYYZVWTEV-WNFJHCJXSA-N	632.835	3.239	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	299885187	VBJYGQMNSKOPLP-UBFVSLLYSA-N	517.667	3.002	0	1	KGAF	
Cc1c(Br)cnc2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc12	586937510	RBWUWIQOPXURBT-AWEZNQCLSA-N	521.846	3.137	0	1	KGAF	
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(N)c(N)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	586994953	BFIRATJGWLJPQP-IOHSPMLXSA-N	650.486	3.463	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587287167	VYNZDSCBZTXMTB-XJSBJYOESA-N	741.190	3.348	0	1	KGAF	
Cc1ccc(C[C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587310124	FRBUNTDWELGUCP-NVGCTPTOSA-N	626.658	3.343	0	1	KGAF	
C[C@@]1(CCc2ccc(Cl)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318907	SWHLYJSHDOOSJS-CRPIUCIXSA-N	605.061	3.002	0	1	KGAF	
COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12	962698212	GHLVUYXMABHSPC-WQTXXOFMSA-N	504.477	3.459	0	1	KGAF	
COc1ccc2c(=O)c([C@@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)coc2c1	963703734	NEQPMWADHJPFJY-GNKBHMEESA-N	514.534	3.005	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(=Nc3ccccc3C(=O)NC)[nH]2)c(OC)cc1N1CCN(C(C)=O)CC1	1857634359	NETKAALWLGKSIR-UHFFFAOYSA-N	579.061	3.200	0	1	KGAF	
COc1cc(OC)c2c(c1)=C(c1ccc3cc4c(c(O)c3c1O)C(=O)C[C@](C)(O)C4)[C@@H]1C[C@H](C)O[C@H](C)[C@@H]1C=2O	2356572687	JPZXJOJPYHMRTB-UWIDFSMMSA-N	546.616	3.457	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@@H]2N[C@@H](C)CC[C@@]2(CC(=O)O)CC2=C[C](N)NC=C2)c1O	2356831919	AFGUUHCFDWANAX-BESFXEIESA-N	739.887	3.489	0	1	KGAF	
Nc1ccc(CCOc2ccc(-c3cc(=O)c4c(O)c(OCc5cccc(O)c5)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(C6([C@@H]7CNCN7)CCCCC6)[C@@H](O)[C@H]5O)cc4o3)cc2)[nH]1	2356833761	KJQUEYDTHGDVIZ-FRRBYCGMSA-N	828.872	3.093	0	1	KGAF	
C[C@H](CC=Cc1ccccc1)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)Cc1cc[nH]c1	2356835338	KQZHTPMYDLWGMP-ITHJACKHSA-N	753.805	3.422	0	1	KGAF	
COc1ccc([C@H](Oc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)cc1	13819739	VSPFPBPROGTMGI-JTAQYXEDSA-N	520.529	3.140	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2)O[C@H]1CO[C@H]2OCC[C@@H]12	14946348	CZMAOEAHNYOMPV-UGSBDYSCSA-N	632.732	3.173	0	1	KGAF	
COC(=O)c1cc(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(F)(C(=O)O)C(=O)O	24662085	RLLAUERCSKPFGD-VMPREFPWSA-N	661.683	3.219	0	1	KGAF	in-vivo
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccccn3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@H]2C=CC=C[C@H]21	26574753	UVWSSLNWVLOXPY-BPXIFIRQSA-N	723.793	3.103	0	1	KGAF	
CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3cccc(O)c3)c3cccc(O)c3)CC2)cc1	28370238	XHXBJDOQTBRKON-UHFFFAOYSA-N	510.656	3.335	0	1	KGAF	
Nc1nc([C@@H]2c3[nH]c(N)nc3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1	28536709	ZPPBXYMLLGMARQ-DOZZXWOPSA-N	699.206	3.021	0	1	KGAF	biogenic
CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCC(=O)O)N(C(=O)C(=O)O)[C@@H]2c1ccc2c(c1)OCO2	29415831	IRLDCHQLFYENIF-CLJLJLNGSA-N	535.505	3.392	0	1	KGAF	
O=C(CN1CCN(Cc2ccccc2)CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29557704	ZQWJDHAPOGBGDT-PMERELPUSA-N	523.681	3.372	0	1	KGAF	
COc1cc(Nc2nc(N[C@@H]3CCCC[C@H]3N)n3nc(-c4cccc(O)c4)nc3c2C(N)=O)cc(OC)c1	40402278	JQVIBYQWWUOARA-WOJBJXKFSA-N	518.578	3.038	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(COC)CC3)nc(-c3ccccc3)n2)CC1	49679689	KKROHLQVBPBBGT-SANMLTNESA-N	638.766	3.441	0	1	KGAF	
CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1cc(OC)ccc1OC	49777144	FBZDIJSVLXCMSI-QPNSLGQFSA-N	651.757	3.122	0	1	KGAF	
N=CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(F)cc3)CC2)CC1	58633179	ZYXXDTSBKAWETF-QUCCMNQESA-N	518.010	3.252	0	1	KGAF	in-vitro
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H]2C(=O)OCCN)cs1	82073194	SKAKDCPRBJEDOH-OAQYLSRUSA-N	523.615	3.306	0	1	KGAF	
COc1cc2c(O[C@@H]3O[C@@H]4CO[C@@H](C(C)C)O[C@H]4[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	82151698	XGSXOVPQWAKFGZ-YYHXATGCSA-N	596.585	3.146	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](OC(=O)CCC(=O)NCCN1CCOCC1)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C	95540047	HHNQRPKXWLVPMX-BHQPUTRGSA-N	767.990	3.145	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O	95689052	PGMRKFIOHDIEMF-MHPIHPPYSA-N	501.599	3.417	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O	95703424	WBHGXNPHCZPTGT-WYEJZRMESA-N	527.618	3.429	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)Cc1cncnc1	95708343	LMCYGWFVACRRKL-MHPIHPPYSA-N	514.623	3.183	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ncc(-c3cccc(C(=O)N(C)C)c3)cc2C1=O	95771582	PCSGEWQZRDBLKC-JVAFGIKQSA-N	598.697	3.130	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95835037	DMUNWDRJYSJGNH-DKGMKSHISA-N	633.764	3.405	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95847142	GLNHPLWVCHUFHB-RYGBOPQRSA-N	592.653	3.094	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccccc1)[C@H](C)CN([C@H](C)CO)C2=O	95847417	CPYXYTCZTVJBQA-MPCDZSKCSA-N	556.685	3.444	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95854010	CNYPWWVGQUPDGP-BSWQBHCVSA-N	554.692	3.175	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95856739	BUDNDDODQLXQHW-LJKQEARRSA-N	599.710	3.405	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C	95864668	ZQFWKBSGTDYKBN-XFAGBWLFSA-N	530.597	3.449	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1	95905758	JJBGMGKMBLIRMW-DMDYGQEQSA-N	500.661	3.053	0	1	KGAF	
CCC[C@H](NC(=O)C1(NC(=O)N2CCC(N3CCOCC3)CC2)CCCCC1)C(=O)c1nnc(-c2ccc(OC)cc2)o1	100729182	UJQWXWSJWVDIQL-VWLOTQADSA-N	596.729	3.422	0	1	KGAF	
CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104363434	XXOSCSSUGHMVCB-RIEVBORMSA-N	575.131	3.010	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104619576	PTMLJQVXYNXAFF-VSGBNLITSA-N	589.689	3.330	0	1	KGAF	
Cc1ccc(C(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1Nc1ncnc2c(N)nc(N3CCCN(C)CC3)nc12	140578508	PYPQPWBMXZNVLM-UHFFFAOYSA-N	529.653	3.469	0	1	KGAF	
CN1CC[C@@H](N(C)CC2CCN(c3nc(N4CC(C(N)=O)C4)nc4scc(-c5ccccc5)c34)CC2)C1	146468837	CNIFHZLBDVIVMR-JOCHJYFZSA-N	519.719	3.132	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C	150518578	DENZMIJKOPPLPN-XNPFNWTLSA-N	916.130	3.033	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1Cc2cn(cn2)CC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)NCc1ccccn1	150541279	FZXRAACZARFACA-HVEMRWCMSA-N	896.147	3.363	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	165739456	RHCKFFKDMSCLML-YTTGMZPUSA-N	659.828	3.417	0	1	KGAF	
CC(C)(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)no1	220176339	ALLXIFZVURXORY-SFHVURJKSA-N	517.542	3.340	0	1	KGAF	
CCCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)[C@@H](CC(=O)O)c1ccc2c(c1)CCO2	225130554	IKSIQQMWYSWFTD-DEOSSOPVSA-N	551.640	3.388	0	1	KGAF	
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C(=O)O)CC[C@@]2(C(=O)O)CC[C@H]1C	255203425	CRTSEEJTRISWNE-BGNJQBGOSA-N	764.950	3.469	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1CC[C@H](n2cnc3c(N)ncnc32)O1)Oc1cccc(I)c1	299810298	QNGXWBYGKWHMHF-ORGHJSFTSA-N	602.326	3.046	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299877247	GYJAHYPWOSBOEC-ZLNRFVROSA-N	505.681	3.443	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1	299885373	VJVKBLTVJLPNJY-LSWJPFSZSA-N	501.649	3.135	0	1	KGAF	
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(C(N)=O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	586994965	BKZSRUZFIPWOLO-KWONYSJQSA-N	663.481	3.398	0	1	KGAF	
Cc1cccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c12	587230760	IPIQFIHOUJDNAV-UHFFFAOYSA-N	627.776	3.071	0	1	KGAF	
CC(C)[C@]1(c2ccccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283674	DNNBDLNLGCYIEZ-CVIZDBQZSA-N	599.032	3.101	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Br)cc1OC(C)C	587284578	ZVTDOXSPULUJPE-RHDLFITASA-N	689.508	3.196	0	1	KGAF	
C[C@]1(c2cc3cc(Br)ccc3o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288083	YVZNIKVYXDPIFZ-SYDOKRSASA-N	655.450	3.320	0	1	KGAF	
CC1(C)Cc2nc(Cl)cc(Cl)c2[C@@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587288698	APCIDKBCJCCQGT-ZFNCTXIJSA-N	660.503	3.466	0	1	KGAF	
CCOc1ccc(OCc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)cc1	587313732	DRAKRCKETAOGHF-XJSBJYOESA-N	662.644	3.208	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4c(Cl)sc(Cl)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316681	GHHKMXLGAVGJRR-WMONCQJKSA-N	637.490	3.496	0	1	KGAF	
CCOC(=O)c1ccc([C@@]2(C(F)(F)F)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)s1	962039905	CAQBAUWSVMBAIG-RXYILKCJSA-N	603.619	3.422	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1ccc(S(N)(=O)=O)o1	962987243	KRHLBNWYLASAPF-XMMPIXPASA-N	518.975	3.345	0	1	KGAF	
Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3	1857597841	DHJUEJALVPLBJH-UHFFFAOYSA-N	545.061	3.077	0	1	KGAF	
C[C@H](CO)N=c1[nH]c(=N[C@H]2CC[C@@H](NC(=O)N[C@H]3CCCN(C)C3)CC2)c2cc(-c3cccc(F)c3)ccc2[nH]1	1857763789	JXNVIIGGRARSFB-HVVFZDMJSA-N	549.695	3.189	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)C[C@@]23C)C[C@]2(O)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]12	2356385011	GGJALAPIVOPIAE-GKXOAWRTSA-N	736.940	3.330	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	2356401164	VGJNYMPUKYEGNE-IQWHUFFXSA-N	956.328	3.341	0	1	KGAF	
COC[C@@]12CC[C@H](OC)[C@@]34[C@@H](CN(C)CC1)[C@@H]([C@H](OC)[C@@H]23)[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	2356431396	OSOKHVIUAUBKGK-ADENQCBNSA-N	627.819	3.410	0	1	KGAF	
CC[C@@H]1OC(=O)C=C[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@H](C)C[C@H](C)[C@H](O)C=CC=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC	2356553099	NQADLTSQCBMZJF-OQWJDJOBSA-N	697.907	3.229	0	1	KGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3OS(=O)(=O)O	2356673963	WTKQKSAFONWCMW-ORKBKLKHSA-N	579.778	3.224	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COCC[C@@H]6[C@@H]5C)CO4)[C@H](O)[C@@H]3O)c2c1O	2356760140	FJGRQCTWIAEQCR-PXDFNYCLSA-N	710.773	3.125	0	1	KGAF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@@]12[C@H]1CC[C@H]3CCC4(CCCC4)CC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1	2356778360	SRFOZPPGTCWTNC-OUOYJZSASA-N	510.679	3.038	0	1	KGAF	
CCc1nc2ccc(C(=O)NCCN3CCNC3=O)cn2c1N(CC)Cc1cccc(Br)c1	61895603	AZAAYOYHBGJPAI-UHFFFAOYSA-N	513.440	3.441	0	3	KGAF	
O=C(O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	13438721	OPKAUQAIFQSBOZ-ROUUACIJSA-N	507.342	3.237	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCC(=O)O)cc1)NC(=O)OC(C)(C)C	14943113	PJSBMULNVPRXJP-YVHASNINSA-N	631.767	3.423	0	1	KGAF	
COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)c3ccccc3)c2=O)cc(OC)c1	25208755	SNTDIDFJEDEGHU-MSOLQXFVSA-N	524.599	3.318	0	1	KGAF	biogenic
O=c1[nH]c2cc3cc(OCCCS(=O)(=O)N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)ccc3nc2[nH]1	26962585	LMTTVLNAUAWVSI-UHFFFAOYSA-N	549.575	3.340	0	1	KGAF	
CO[C@@H]1O[C@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	28525774	QISQMCZIWCKFBI-QTFHCXMYSA-N	619.683	3.328	0	1	KGAF	
CC(C)[C@H](NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	29559197	ASBHKJRLCRGYTJ-SLQFUXGRSA-N	563.683	3.162	0	1	KGAF	
COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1	44352085	AZIDRLBRXVEARS-BHSUFKTOSA-N	620.697	3.184	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1	49070714	LSLRNDWSSLCLQS-OKNGGDCKSA-N	520.458	3.293	0	1	KGAF	
COc1ccc2c(c1)OCCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O	49678978	LTLUWDAHYGIOHS-ZLBJCVPKSA-N	618.749	3.489	0	1	KGAF	
CCOc1cc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)ccc1OC	82197901	RQEZOBMHALEBRP-AOYPEHQESA-N	532.641	3.475	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	82211628	OFWFAZQBQPCMHX-PDLWVZGPSA-N	511.663	3.402	0	1	KGAF	
Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1CC(=O)NS(C)(=O)=O	95559992	WLQMNYYNARACKO-UHFFFAOYSA-N	500.580	3.451	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1	95610289	ASPCWFGSNWXDNM-LOADDGGJSA-N	804.039	3.429	0	1	KGAF	
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)c4sccc4C)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	95610304	MHKIUBFKTMZWTN-ASOYRPEXSA-N	811.947	3.208	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95846709	UAZFHOSGBOGUPT-LLJLJFOGSA-N	524.618	3.428	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95847659	BGEURMKARXJWIC-OJLQRUNKSA-N	550.616	3.323	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)C	95856094	LTGDTYHJVMKPBL-IILZIBOQSA-N	534.742	3.324	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95860693	YFTRPLDSKVYZRV-QJMRKGMQSA-N	615.709	3.485	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95901804	UVPONYOZSFJNDG-HUZKPYMCSA-N	516.541	3.031	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)NCc2ccc(cc2)OCCOCCNC1=O	96126843	TZULDDUNYAGRDC-OVGKCMKNSA-N	745.918	3.240	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626639	XOMNHWIHNSDGFQ-KAYWLYCHSA-N	575.662	3.287	0	1	KGAF	
Cn1c(N2CCO[C@@H](c3ccc(NS(=O)(=O)c4ccccc4)cc3)C2)nc(-c2ccncc2F)cc1=O	113089777	YEBLIYJLNFJOGX-XMMPIXPASA-N	521.574	3.360	0	1	KGAF	
CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccco3)c3ccccc3)C[C@@](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@H]1O)C2(C)C	169360050	HCWLQRQXQAYGAC-KDWYFZBRSA-N	845.895	3.121	0	1	KGAF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@H](C(=O)C(=O)NC1CCCCC1)C(C)(C)C	198463447	AFXVYQANGKXVBZ-IDNYDCHQSA-N	562.711	3.081	0	1	KGAF	
Cc1nc2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2cc1Br	586935642	MENQBMWHEKYAOT-KRWDZBQOSA-N	531.436	3.143	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(F)c(Br)c2[nH]1	587039987	IQDWGXADIZJZIQ-FJXLLPKBSA-N	541.491	3.477	0	1	KGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc1-2	587045400	HDFBEYRZESKPJC-HZLPDVBGSA-N	686.822	3.498	0	1	KGAF	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]2)cn3C2CC2)CC1	587173092	UVFRUXNQEZEVOO-UHFFFAOYSA-N	580.686	3.182	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1	587227433	YJYYAEHIKZYZTA-OJLQRUNKSA-N	631.656	3.327	0	1	KGAF	
C[C@]1(c2cc(Cl)c(Cl)cc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288448	FPYGETGDGCVSRI-MJCVKICDSA-N	623.413	3.257	0	1	KGAF	
COc1ccc2c(c1)c([C@@H]1Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)cn2C(=O)OC(C)(C)C	587297188	ADUCGHODKIWJNB-CUOCVEGISA-N	691.686	3.384	0	1	KGAF	
C[C@@]1(c2ccc(OCc3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308064	QDAGEHTXWFZUCW-CBECFOCPSA-N	642.657	3.390	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2-c2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587313288	UUBPSGUHJMUZLD-HJSWHDQHSA-N	598.604	3.304	0	1	KGAF	
C[C@]1(CCc2ccc(Cl)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318909	SWHLYJSHDOOSJS-ZIUHAGMFSA-N	605.061	3.002	0	1	KGAF	
Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(S(C)(=O)=O)c3)c(F)c2)c1	1772570647	ZTTFTNXPQKVUJN-XMMPIXPASA-N	523.590	3.046	0	1	KGAF	
COc1ccc([C@@]2(C)NC(=O)N(C[C@@H](O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1	1857538186	LEFQLABYYVJLDZ-SUYBVONHSA-N	528.653	3.230	0	1	KGAF	
COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C5(O)COC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1	1857614826	FMYVMLAUKVRAIM-VWLOTQADSA-N	525.605	3.490	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)c5ccn(C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C	1857626678	GQIMWHHPEKJUGB-AZJVBWFKSA-N	805.955	3.223	0	1	KGAF	
CC(=O)O[C@H](CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O)[C@]4(C)C(=O)O)C(C)(C)O	2356400249	UZEXOBONTMUHPX-CRBSEJSGSA-N	680.876	3.404	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@@H](OC(=O)C[C@@H](N)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	2356741884	YNAFMBLTFSPCAE-IQAMIUMVSA-N	733.811	3.294	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)NCC4CCCCC4)C[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@@]3(O)C2)cc1	95566700	YMCUNUWBXFQARK-ZBKRMGPDSA-N	595.718	3.375	0	3	KGAF	
C[C@H](O)[C@@H]1CN2CCc3ccc(N4CCOCC4)cc3[C@@H]2C[C@@H]1N(C)C(=S)NCCc1ccccc1	203467201	UANWGJGMLOHBOB-FYYOVZQQSA-N	508.732	3.241	0	3	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1	787158	KRPBSDMGUJNINY-IXCJQBJRSA-N	593.080	3.250	0	1	KGAF	
COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(CO)ccc12	1487556	PGAMLYVKCIXYNX-AREMUKBSSA-N	522.579	3.353	0	1	KGAF	
O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1ccncc1	3947895	KQGDXSHRSJLCSW-WIHJZSISSA-N	562.648	3.078	0	1	KGAF	
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)C(C)C	14853698	KHLDVDGEVBRYTL-FFTPPVLFSA-N	534.606	3.090	0	1	KGAF	biogenic
CCCCCOC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1	26182861	RIYUIUNKMCLGDL-NQTJSGJESA-N	521.507	3.214	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)O[P@](=O)(O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1	26491765	VWCUANLUSQBJLX-HWIPXOPOSA-N	605.625	3.281	0	1	KGAF	
CC(C)(C)OC(=O)Cn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N(CCO)CCO)nc21	26642194	FEVPZGRYTSTTGY-UHFFFAOYSA-N	518.618	3.238	0	1	KGAF	
CC(C)(Cc1ccc(NS(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)NC[C@H](O)c1cccnc1	26944941	JZVJBLHFGKBANL-MHZLTWQESA-N	523.703	3.200	0	1	KGAF	
CCCCCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(N)=O)CC(C)C)CC(C)C)CC(C)C)Cc1ccc(CP(=O)(O)O)cc1	27328809	MUHPVXYCLAENAK-UHFFFAOYSA-N	695.839	3.212	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O	27547912	OJTMLSFMMJZVBH-MKBYFEBXSA-N	527.703	3.357	0	1	KGAF	
CCOc1ccccc1N1CCN(CCn2ncc(N3CCN(CCOc4ccccc4OC)CC3)c(Cl)c2=O)CC1	42833989	DLXQAIXXMPAIRC-UHFFFAOYSA-N	597.160	3.327	0	1	KGAF	
COc1cc(-c2cc(SC)nc(Nc3nc(NCCCN4CCOCC4)nc(NCCCN4CCOCC4)n3)n2)cc(OC)c1OC	49615776	UYYCWHKPFUAAQE-UHFFFAOYSA-N	670.841	3.088	0	1	KGAF	
CCCN(C)CCCOc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC	58538486	ZSTJJGDXIMMQRV-UHFFFAOYSA-N	513.731	3.397	0	1	KGAF	
CS(=O)(=O)NCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O	66259862	COVSRTWQQDBGMQ-UHFFFAOYSA-N	609.793	3.071	0	1	KGAF	
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1	71294219	ZODQAVKTZZHBLD-QGQOCERCSA-N	509.691	3.086	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3OC[C@@H](N(C)C)[C@H]3C2)cc1	72142752	IVKSCSOGFANTIP-XCYBVLSOSA-N	603.782	3.148	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1	82236461	ZFQBWMMNWFJHEB-NSOVKSMOSA-N	528.653	3.463	0	1	KGAF	
COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)C3CCCCC3)c(C3CCCC3)cc2c1	85592497	OWZHDGZSYBSLHA-UQISNNMSSA-N	530.614	3.153	0	1	KGAF	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](CC(C)(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	95545459	HVKFBSIELYTWMW-NFTUQSCSSA-N	801.927	3.323	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1	95714979	BBSHTVGQMQYTBB-GCKMJXCFSA-N	515.445	3.489	0	1	KGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95716489	RGTYKWUUEJZRMQ-JXALWOEJSA-N	503.665	3.482	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	95754395	YSCQCTGAZBLHQU-ATLLOTDBSA-N	555.632	3.329	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95825216	FKJHQXRSTKRGFV-HNMNOHOESA-N	649.763	3.105	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95836310	DFBAPZSNBAKQTL-BUEREQSYSA-N	619.737	3.476	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95856357	VVANIYUOJDKOTI-RWYJCYHVSA-N	575.622	3.447	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1	104338879	ZBNGMUVPMLCPKR-IZZNHLLZSA-N	598.766	3.407	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@H]2CCSC)cc1	104365896	QFLZMEZUIVWNRF-ZEQRLZLVSA-N	561.104	3.054	0	1	KGAF	
CNC(=S)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	104451457	SFLZKDOELFHJPY-VWLOTQADSA-N	553.729	3.246	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3F)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104613346	GUFAATVDDAGQBS-BDYUSTAISA-N	533.600	3.409	0	1	KGAF	
CCOC(=O)[C@@H]1CCCN(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)C1	139046437	VIBVFKWNURIUQW-AZUAARDMSA-N	521.618	3.197	0	1	KGAF	
O=C(N1CCS(=O)(=O)CC1)N1C[C@H](c2ccc(OC(F)(F)F)cc2)C[C@H](c2nc(C3CC3)no2)C1	140446616	RNQODBQYMXYMCT-SJORKVTESA-N	514.526	3.269	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)C(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169289581	ZYTLGVHVTPIRBC-IRFJXNLFSA-N	882.957	3.350	0	1	KGAF	
CC[C@@H]1CCC[C@H](C2(CC(=O)N3C[C@H]4CC[C@H](C3)N4CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1	169363665	TUQYNUMCKKHFKS-GBEXAXCTSA-N	524.127	3.500	0	1	KGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@H]4C(C)=C[C@](OC(C)=O)(C[C@@H]4C)[C@@H]3C2=O)CC1	195368055	MGMRQABEGQLUFM-VDDVEPAFSA-N	509.647	3.116	0	1	KGAF	
COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C\CO)cc4[C@@H]3CO)cc2OC)ccc1O	238780940	LCXGTSCVCJANHX-FETRVHQNSA-N	584.618	3.115	0	1	KGAF	
CO[C@@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O	255212219	GKRZHFATSIESKX-OATDDSOWSA-N	516.631	3.007	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@@H](C)[C@@H]1O	255225717	LEORFFVSVUWAEY-AAMPFQIPSA-N	534.690	3.110	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C(C)=O)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O	255286265	YYCTZBHRECJQGA-ANFGKAGUSA-N	796.992	3.177	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CP(=O)(OCC)OCC)C1	299882965	QPFWPSXRXNXZDW-AQNXPRMDSA-N	533.603	3.164	0	1	KGAF	
CCS(=O)(=O)c1ccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1	586952684	LRCFNEUYQURXHP-FQEVSTJZSA-N	522.649	3.209	0	1	KGAF	
CN(C)S(=O)(=O)c1cccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c12	586977283	DXYZOBURNVSKSA-LBPRGKRZSA-N	518.231	3.286	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2cnncc2[nH]1)OCc1ccccc1	587226740	XVJTWJZCINTYTO-UIOOFZCWSA-N	577.645	3.234	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Br)ccc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587282135	JILHUKWUPAWEBX-ABPSVTMWSA-N	680.298	3.162	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cnccc2-c2cccc(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283035	SCWXQTMXPJKFED-PUJFXAHDSA-N	678.488	3.462	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(-c4ccc(Cl)cc4)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587285382	LTXGASCOXYEXIZ-PUJFXAHDSA-N	634.037	3.353	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(c4cc(Cl)ccc4Oc4cc(O)cc(O)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286719	SKDJKXRPUBRSML-YXVLOYDISA-N	679.030	3.010	0	1	KGAF	
CC[C@@]1(c2ccc(OC(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289734	RKMMZIDYORORQV-CTQXOZRDSA-N	634.556	3.100	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(C(F)(F)F)c(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290731	LKNVCZOGWZRTSG-RNPBDUJBSA-N	669.399	3.419	0	1	KGAF	
O=C(O)CC[C@@]1(c2ccc3c(c2)-c2ccccc2C3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315354	FNMOTHAXBWNFRH-KJEAIYCPSA-N	682.678	3.227	0	1	KGAF	
COc1cc2c(cc1OC)[C@@H](C1=COc3ccccc3[C@@]13Oc1cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O4)OCC2	587318019	YEIRWNJUINMPNY-ZUZDRYNQSA-N	754.741	3.399	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C[C@H]2NCCC[C@@H]2O)(Cn2cnc3ccccc3c2=O)N1	587790454	CXHHVHKGGDQBTM-SBEIQJPNSA-N	515.427	3.231	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3CCN(C)CC3)nc12	587794380	MGKSRZDYXKNMEK-VFNWGFHPSA-N	500.416	3.280	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@](O)(C(=O)OC)[C@H](C(=O)OC)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1	888075802	KUSGVVPSWLLOSB-GUCMEPTDSA-N	824.972	3.375	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1c(Cl)nc2scc(C)n12	961789572	STRBJOPDACLPHC-FKBYEOEOSA-N	552.056	3.139	0	1	KGAF	
COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C	963142926	LQUHJCYJINUOAH-NPGVVQFXSA-N	511.597	3.157	0	1	KGAF	
CCOC(=O)c1nnn(C[C@@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)C(=O)c2c[nH]c3ccccc23)c1C(=O)OCC	963796747	TXDNUGMGHZXUHQ-HKBQPEDESA-N	603.632	3.313	0	1	KGAF	
O=C(NC[C@H](O)CO)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1	1772626008	MFLSXBLWCLOAKP-KRWDZBQOSA-N	509.925	3.062	0	1	KGAF	
CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccccc3)cc2)n(CCC)c1=O	1857771798	SLOCEKSXBYIFCC-UHFFFAOYSA-N	558.683	3.328	0	1	KGAF	
COc1cc(O[C@H]2O[C@H]([C@@H](O)CCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(=O)C3CCCC3)c(C)cc2c1	2356354807	QHFYYXMAEDXIRS-WLDYJYOGSA-N	566.647	3.415	0	1	KGAF	
CC(=O)CCC[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)CC1=O	2356422883	WTOZOMIUDQALQU-PJMYLFQUSA-N	512.596	3.068	0	1	KGAF	
CCC(=O)O[C@@H]1[C@]2(O)[C@H](OC(=O)C(C)C)[C@@]3(C)C[C@@]24O[C@@]2(C)O[C@]15[C@@H]1CC(=O)O[C@H](c6ccoc6)[C@]1(C)[C@H](OC(C)=O)C[C@@]5(O2)[C@@]4(C)[C@@H]3CC(=O)OC	2356543495	OGNUDDXQTPMOQQ-UMDDSKSVSA-N	744.787	3.436	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)C(C6=CC(=O)OC6)=CC[C@@]45O)[C@@]3(C)C[C@@H]2O)O[C@H](C)[C@@H]1O	2356608808	IHMOHRFETWTCGG-KCAUEVHDSA-N	532.674	3.030	0	1	KGAF	
CC(C)CCCCCCC[C@@H]1CC(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1	2356658571	XBIPNCBYIRUADC-KHOAJKMBSA-N	993.298	3.273	0	1	KGAF	
CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)CC(=O)O1	2356742100	RJLGVVVYCIMPMK-FXUZMMATSA-N	609.782	3.340	0	1	KGAF	
C[C@@H]1N[C@H]([C@@H]2CC[C@@H]3CC[C@H](CO)CC[C@](O)(CC(=O)O)CN[C@]4(C)C[C@H](Cc5cccc(c5)C[C@@H]3C2)N[C@@H](N)C4)CC[C@@H]1O	2356822904	GGVOEYPDMLOBHT-FSXYXIOUSA-N	628.899	3.079	0	1	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1	199742435	WCYXNFUHOVZERD-MLUWVZQDSA-N	510.631	3.161	0	3	KGAF	
COc1ccc(-n2nc(C(=O)NC[C@H]3CCCO3)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1	13491658	DFJPPDOTRUJQBY-HSZRJFAPSA-N	517.586	3.278	0	1	KGAF	
CC(C)(C)NC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	14943232	QPXSFMLHUCDSGF-QEGGNFSNSA-N	542.721	3.143	0	1	KGAF	
C[C@H]1CN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)C[C@@H](C)N1	16052775	AHBSXTVFKVCNCE-HDICACEKSA-N	509.614	3.299	0	1	KGAF	in-vitro
CC(C)C/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O	25995743	WLAAYHAUMYPKQO-XCWBOAQFSA-N	505.358	3.081	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C=O	27208432	HKFKZFVHAUUKCW-KKUQBAQOSA-N	553.656	3.060	0	1	KGAF	
O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl	27557896	ZOVHWLRITDMPBF-IBGZPJMESA-N	627.118	3.359	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)[C@](Cc3ccccc3)(C(N)=O)C[C@H]12	28102161	COAJVURUXJGOLB-GSDPCRBASA-N	573.694	3.198	0	1	KGAF	
O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@]2(O)C1)C1CC1	43154115	XDAUFESNWZKCLQ-YKAGIRRDSA-N	534.002	3.045	0	1	KGAF	
CC(C)(O)CCN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1	49766670	JKDDYURFOLUIJB-UHFFFAOYSA-N	534.622	3.442	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C	49778259	FFWZKZLSOYFBRU-DCFBGCBMSA-N	680.865	3.138	0	1	KGAF	
O=C(NCCN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)[C@@H]1C[C@@H]1c1ccccc1	72139859	SZYKHOATMDIEMC-WOJBJXKFSA-N	530.410	3.491	0	1	KGAF	
CC(=O)c1cc(C)ccc1OC[C@H](O)CN1CCN(C[C@H](O)COc2ccccc2C(=O)c2ccccc2)CC1	84687829	OWJOVPIFAIJRFW-RRPNLBNLSA-N	546.664	3.226	0	1	KGAF	
CNC(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C	84730203	OPCPLFDZOCWSES-ZDXOVATRSA-N	610.672	3.213	0	1	KGAF	
COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2C)[C@H]5O4	89688830	HUWWGEQBJZGBDA-ZQUSMLRHSA-N	635.761	3.347	0	1	KGAF	
CC[C@@H](C)CNC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O	95551965	JJCHUSVSNFOQEZ-ICMBXEKGSA-N	791.010	3.266	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95824660	ZWCSBFNYZAQHEG-CLWPXKJUSA-N	614.721	3.102	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1	95834709	CAYVERVTSCJBAC-ZASNTINBSA-N	691.873	3.337	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95862441	UUDWFZMIZJDDQS-RPPIVITFSA-N	585.683	3.476	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95902201	MRHMXTIRULDPKA-YKNOVDGGSA-N	509.509	3.313	0	1	KGAF	
COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)CNC(=O)Cc2cccc(-c3ccccn3)c2)cc1OC	96142586	SVRAIXWYUFFDBX-RLWLMLJZSA-N	574.678	3.343	0	1	KGAF	
O=c1c(C2=NS(=O)(=O)c3cccc(Br)c3N2)c(O)c2cccnc2n1Cc1ccccc1	101055133	CFBIVXQQMNLCQX-UHFFFAOYSA-N	511.357	3.474	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2	101679493	YLBAJFNJBXXSBQ-VRRAWQFWSA-N	593.184	3.313	0	1	KGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1	104332099	ASPKRMLNLQAJQS-WDYNHAJCSA-N	607.752	3.409	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCCC5CCNCC5)CC4)CCC3)CC2)cc1	150347341	UGTQPXSJRSGZSL-YALZGCRRSA-N	696.894	3.477	0	1	KGAF	
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NCCCNC(=O)[C@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C	150572801	XMIJDZJXXSLMTK-UQHJPOSBSA-N	921.203	3.316	0	1	KGAF	
COc1ccccc1/C=C1\CN(CCN2CCOCC2)C[C@@H]2C1=NC(=S)N[C@@H]2c1ccccc1OC	169730300	FWKGZINORZSZBQ-MKPRXCGGSA-N	506.672	3.422	0	1	KGAF	
CNS(=O)(=O)c1ccc(S(=O)(=O)C(C)(C)C)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1	204195198	UEKVYLMUTALQGM-UHFFFAOYSA-N	511.029	3.493	0	1	KGAF	
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	252589385	AKCZYLVRRRRJPS-PHPYZJAXSA-N	610.641	3.247	0	1	KGAF	
CO[C@@H]1CCO[C@H]2O[C@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O	255212217	GKRZHFATSIESKX-DNZFTKFNSA-N	516.631	3.007	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc(N)c(N)cc4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587136381	FCIGXUJYZLAYMR-UHFFFAOYSA-N	507.551	3.132	0	1	KGAF	
CC1(C)Cc2nc(Cl)cc(Cl)c2[C@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587288697	APCIDKBCJCCQGT-HXFSKFFGSA-N	660.503	3.466	0	1	KGAF	
CN1CCC([C@]2(c3cccc(NC(=O)c4c(F)cc(F)cc4F)n3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587290100	SLYVHBYISVBCIB-NFOOBYBYSA-N	793.748	3.198	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1ccc(C=O)cc1	587309109	XDOUKMGFTIYICF-FBYUKEOBSA-N	686.666	3.037	0	1	KGAF	
C[C@H]1CSc2ccc(Cl)cc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587319264	MEJIEAQSMDMRCX-WDAUGSEZSA-N	629.083	3.187	0	1	KGAF	
COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)ccc1O	587946150	QLUXBUGBDQPGCC-UHFFFAOYSA-N	504.482	3.062	0	1	KGAF	
COC(=O)c1ccc([C@@]2(c3ccccc3)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)o1	963686910	MHBULGKTWCUSNT-WBXFWKJNSA-N	540.572	3.390	0	1	KGAF	
CN(C)c1cc(Br)cnc1[C@@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963726875	AZRUGCOKXXQEDY-SSPYTLHUSA-N	539.430	3.113	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC1=O	1772655299	RTIXBTRUUBSXIX-RCWIFLETSA-N	934.196	3.167	0	1	KGAF	
CC(=O)OC1=C(C)[C@@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)[C@H]4[C@@H](OC[C@@]4(OC(C)=O)[C@@H](O)C[C@H]3OC(C)=O)[C@@]2(C(C)(C)OC(=O)c2ccccc2)C1	2356347703	LLUHHCONWAYDHL-CJUMLGNFSA-N	714.761	3.362	0	1	KGAF	
C[C@@H]1CC[C@@]2(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]3(C(=O)O)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	2356428237	CLZXUPFAWZANJB-VEVLYEQDSA-N	648.834	3.413	0	1	KGAF	
COC[C@H](O)[C@]1(O)CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O[C@@H]5C[C@H](O)[C@@H](O[C@@H]6C[C@H](OC)[C@@H](O[C@@H]7C[C@H](OC)[C@H](O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C	2356451720	PJKGFIPRAGWOAR-MIRQGPITSA-N	799.008	3.115	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)=CC)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)C[C@@H]4C(C)(C)C[C@@]3(C)[C@@]1(C)C[C@H]2O	2356613604	ROAOAOLBVDEIGY-XIFUIYSBSA-N	963.168	3.468	0	1	KGAF	
CC(=O)N[C@@H]1[C@H](C)O[C@H](Oc2ccc(C=CNC(=O)[C@H](Cc3cn(C)c4ccccc34)N[C@H](C(=O)NCCc3ccccc3)C(C)C)cc2)[C@H](O)[C@H]1O	2356834343	KBAWYIMAUNXSBU-PIPAEBRMSA-N	725.887	3.200	0	1	KGAF	
N=C(N)c1cccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1	26736821	GFNNYWHGGRIURL-SANMLTNESA-N	553.644	3.491	0	1	KGAF	
CCOC(=O)C[C@H](O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C	26739634	MBPVKQWQMJVFQA-RPQLRNILSA-N	634.815	3.210	0	1	KGAF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCC(=O)NC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3O)CC2)CC1	28528677	ITFAEWNWRPPQLP-UHFFFAOYSA-N	737.682	3.217	0	1	KGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3c(F)cc5c(c3F)NC(=O)CS5)C4)c2n1	28817464	JFMUWLGUVLLOQW-ZDUSSCGKSA-N	522.537	3.434	0	1	KGAF	
CCNc1cc(C(=O)N[C@H](Cc2ccccc2)[C@H](O)CNC2CCSCC2)cc(N2CCCC2=O)c1	45195586	JKMKQSJNAYENGT-CLJLJLNGSA-N	510.704	3.432	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1	82198741	JJGNVPHXGDEQLQ-JTHBVZDNSA-N	514.619	3.480	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82200108	FYXHHRZTYDMMLO-PMACEKPBSA-N	514.556	3.372	0	1	KGAF	
CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC	82235239	WVQPWYJQWLGLKQ-AGILITTLSA-N	518.724	3.236	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN	82236859	HGNPBDYSCQVJMZ-DNQXCXABSA-N	536.117	3.019	0	1	KGAF	
CN(C)[C@@H](CC(C)(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O	84704290	CABWOQHCHIFCNW-KCHLEUMXSA-N	593.769	3.373	0	1	KGAF	
CC[C@@H](C)C(=O)N[C@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@]13OC(C)=O	95541640	OKEKLOJNCOIPIT-YCKOKYFYSA-N	833.928	3.468	0	1	KGAF	
CCCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O	95542949	IMYCMDVCSHAEQG-WZUXKDABSA-N	751.929	3.130	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1	95593519	PPHLPUPOOAKMQM-WWZJJOFDSA-N	634.803	3.274	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C	95687135	KLLMHBMLZNELKB-NXMSCROESA-N	515.582	3.057	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95699252	BGEURMKARXJWIC-UAVUOLJFSA-N	550.616	3.323	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O	95833395	WEVSNBNXLYPENB-MSYCTHLASA-N	593.749	3.090	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C	95868339	WKEXGOGKUVDBJI-IZVMNLJQSA-N	524.662	3.453	0	1	KGAF	
COCCN[C@@H]1CCCc2c(ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c2OC)C1	117918687	WUMVPLDHJHJIIB-VTFRQLMYSA-N	527.069	3.454	0	1	KGAF	
O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(CCCN2CCOCC2)CC1	144250593	AUARFNPSFNZZOA-UHFFFAOYSA-N	526.645	3.244	0	1	KGAF	
COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3ccc(OCCF)cc3)nn1)CC2	169341776	IAJSKPURDJLVJD-UHFFFAOYSA-N	511.598	3.260	0	1	KGAF	
CN[C@H](C(=O)N[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C/c2ccc(cc2)O[C@H]1c1ccccc1)C(C)C	238786414	MOBWQUBAQMJFGS-JFVQUVGASA-N	540.664	3.364	0	1	KGAF	
O=C(Nc1ccc(-c2nc(N3[C@H]4CC[C@H]3COC4)nc(N3[C@H]4CC[C@H]3COC4)n2)cc1)Nc1ccc(N2CCNCC2)cc1	253780772	OLSXUWDWUPKCRO-LJWNLINESA-N	597.724	3.327	0	1	KGAF	
CCN(CC)C(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	299855034	AWGMDRMGNROSGF-KPNJXHLVSA-N	966.260	3.401	0	1	KGAF	
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)NCc3ccccc3)CC2)c1	299861975	IXLXNDFMSBXQDV-LJAQVGFWSA-N	598.729	3.067	0	1	KGAF	
COc1cc(C2=NO[C@H](COCc3cn(Cc4cc(C)cnc4N4CCSCC4)nn3)C2)cc(OC)c1OC	299865735	UJECEFBCJGVRNQ-QFIPXVFZSA-N	554.673	3.319	0	1	KGAF	
CC(C)(C)c1cc(=NC(=O)Nc2ccc(-c3cn4c(C(=O)NCCS(C)(=O)=O)csc4n3)cc2)[nH]o1	473112044	CKXVBFFBNWSINA-UHFFFAOYSA-N	530.632	3.189	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(Br)c(O)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129645	YNWVDIALSPZKKJ-LJWNLINESA-N	932.708	3.173	0	1	KGAF	
CC(C)[C@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290552	WSYPPGNMBQXSDR-CVIZDBQZSA-N	632.584	3.466	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2OCCc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587305952	CUELENDJWMTMBT-NVGCTPTOSA-N	642.657	3.259	0	1	KGAF	
COc1ccc(COc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2OC)cc1	587308262	RILVGJQKMHULDB-FBYUKEOBSA-N	688.682	3.233	0	1	KGAF	
COc1cc([C@@H]2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC	653765565	XSQBLACEIGJREX-QFIPXVFZSA-N	545.639	3.119	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(C)c1c(O)c(C)nc2ccccc12	961951256	OEOKNEXPYGNMGM-IUEKTVKYSA-N	552.631	3.204	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(CC1OCCO1)c1cccc(Br)c1	961952451	OYLBEMLQDDBAJQ-NCZODNFJSA-N	622.516	3.147	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)c1cnn(-c2ccccc2Cl)c1	961955980	XFSKHFDROKQPOF-JJXOYXEQSA-N	572.065	3.481	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](CCSC)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C	1857589237	JJCDOCJRHZYNHF-XDIGFQIYSA-N	705.023	3.276	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@@H]4[C@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](O)[C@]6(C)[C@H](C(C)=O)CC[C@@]76O)C5)C[C@@H]4OC)C[C@@H]3OC)O[C@@H]2C)O[C@H](C)[C@@H]1O	2356532548	OGRJAJSHHHYREO-PSWRNIEFSA-N	927.135	3.202	0	1	KGAF	
CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)C=Cc1cn(C)cn1)C[C@@H]1C(C)=CC[C@H](C(C)C)[C@@H]1C=C2CO[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1OC(C)=O	2356589431	XOPYFXBZMVTEJF-ZYJXEACSSA-N	656.773	3.244	0	1	KGAF	
CC(=O)O[C@@H]1C=C(C)C=CCNC(=O)C=C[C@@H](C)[C@@H](C(C)C)OC(=O)C2=CCCN2C(=O)c2coc(n2)CC(=O)C1	2356653068	ZPSONGUXJXUVBP-OWDCXRFMSA-N	567.639	3.230	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCCCOC	2356761566	OPGBRKUVCJTXEJ-NATFPCROSA-N	502.615	3.321	0	1	KGAF	
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(N)c2O)C(=O)OC[C@H]1OC(=O)[C@H](C)CC	2356789364	DEPMESWDIOZTPD-ZUKOONMSSA-N	506.596	3.106	0	1	KGAF	
C[C@H](CCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356814074	BXGYARXZDLDHJA-FCEUDEJESA-N	548.769	3.226	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	66156835	WYMRDIGJDJMKLL-XLNZFTOWSA-N	593.749	3.090	0	3	KGAF	
C[C@@H](NC(=O)c1cc(C(=O)N[C@H](CN)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1	14961895	YZEIFYCEDBCRSP-KOSHJBKYSA-N	526.634	3.012	0	1	KGAF	
NCCC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)nc(Cl)c4)[C@H]3SC2)cc1CCCC(=O)O	27888425	ZKSAMADPRHEQOR-ZEQKJWHPSA-O	687.673	3.055	0	1	KGAF	
N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N1CCN(C(=O)CCCCCCCCCCCN)CC1	28643626	BEZKISOROOUCKN-NDEPHWFRSA-N	629.872	3.280	0	1	KGAF	
Cc1nc([C@H](C)NC(=O)c2cc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc(N(C)S(C)(=O)=O)c2)c(C)o1	28644625	RRHAZHLISKDKSA-KTQOAMSKSA-N	720.934	3.375	0	1	KGAF	
CC(=O)N1CCN(C(=O)C[C@@H]2c3nc(-c4ccccc4)sc3C[C@H]3[C@]2(C)CC[C@H](O)[C@@]3(C)CO)CC1	36362120	IPBVUJONECJEMU-QYPYOADHSA-N	511.688	3.306	0	1	KGAF	biogenic
COc1ccc(N(C(=O)c2occc2CN(C)C)[C@H](C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1	40395494	AZNZYQZNZJASCI-OSPHWJPCSA-N	513.566	3.383	0	1	KGAF	
COc1cc(C(C)C)c(Oc2cnc(NCCN3CCOCC3)nc2N)cc1I	40955475	IQEIDXMZRHBDKY-UHFFFAOYSA-N	513.380	3.332	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	58617670	MZZBNDGZTPEYGP-SNZVYYTPSA-N	647.820	3.246	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cc5cccc(OC)c5o4)C3)nc(NC[C@H](C)O)c2cc1OC	82119207	DJOVGDXNWMNQOE-RDJZCZTQSA-N	521.574	3.203	0	1	KGAF	
COc1ccc2c(c1OC)O[C@H]1c3c4cc5c(c3O[C@H](Cc3cccc(c3)Cc3ccc(O)cc3-4)[C@@H]21)NC[C@@]1(O5)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	85488545	ORKWDYYCDUGSFP-LYOYBXKQSA-N	697.693	3.268	0	1	KGAF	biogenic,in-vitro
COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1	95598799	IQCMSFSSZNINGU-KNILCCFISA-N	546.576	3.377	0	1	KGAF	
CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	95607820	HFPAZJMZLASUCD-UCXADOICSA-N	752.851	3.483	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(-c4ccccc4OC)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95702832	MOOILSLJAKDWQE-GTNJKRJXSA-N	604.747	3.460	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95859279	BMHNYADWPKGQNT-NOMHHCBYSA-N	568.696	3.243	0	1	KGAF	
COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1	95901644	JDHDHCLBKAEOSQ-YZBYQZESSA-N	523.508	3.497	0	1	KGAF	
OC[C@@H]1O[C@@H](Oc2cc(O)cc([C@H]3c4cc(/C=C\c5cc(O)cc(O)c5)ccc4O[C@@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O	95914814	ZJIBDVBTKQSZQZ-ZAQQISNLSA-N	616.619	3.124	0	1	KGAF	biogenic,in-vitro
OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc4c(c3)[C@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)c2)[C@@H](O)[C@@H](O)[C@@H]1O	95914815	FICNVOULKMUCLH-ZAQQISNLSA-N	616.619	3.124	0	1	KGAF	biogenic,in-vitro
COCCOCCOCC(=O)N[C@@H]1CCN(c2nc(NCCCc3ccccc3)c3cc(OC)c(OC)cc3n2)C1	105129072	FRIPQASHUUQSGW-HSZRJFAPSA-N	567.687	3.066	0	1	KGAF	
O=C(NCCN1CCOCC1)c1nc(Nc2ccccc2Cl)nc(Nc2cc(C3CC3)n[nH]2)c1[N+](=O)[O-]	139757339	HFCWWOYDVLMZCQ-UHFFFAOYSA-N	527.973	3.188	0	1	KGAF	
CC(C)[C@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1	147684284	IUMMDSSCERZSTJ-SFHVURJKSA-N	527.569	3.186	0	1	KGAF	
C/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(/C)C(=O)O[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1	169291701	GNRFSBPOFSPDNV-PKVWMKOGSA-N	826.045	3.238	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@](O)(Oc2cc(OC(C)=O)c3c(c2[C@H]2C(=O)c4c(OC(C)=O)cc(OC(C)=O)cc4O[C@@H]2c2ccc(OC(C)=O)cc2)O[C@@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O	169355943	KEOLTPMOTKTOSR-MZAIERHWSA-N	972.858	3.189	0	1	KGAF	
O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2cccc(F)c2)Cc2nc(=O)c3c([nH]2)CCOC3)CC1	208832137	QIPLEHXSZJJEQF-UHFFFAOYSA-N	536.579	3.245	0	1	KGAF	
Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(OC(F)(F)F)c1)NC2=O	209476784	OKCOICFERCYLOU-UHFFFAOYSA-N	653.655	3.459	0	1	KGAF	
NC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1	222076708	TWIDOJMJZMOKPF-QFIPXVFZSA-N	656.686	3.022	0	1	KGAF	
CO[C@]1(CC[C@H](C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@@H]3[C@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2[C@@H]1C	257384134	BDENGJXHUIIQRH-WSOSRMHWSA-N	608.813	3.435	0	1	KGAF	endogenous,in-man
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	299880823	MYEJFUXQJGHEQK-PLYDJRNOSA-N	530.658	3.014	0	1	KGAF	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)c1	586935693	JUBMXYSYTBKXTI-UHFFFAOYSA-N	517.489	3.265	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cncc(Br)c4[nH]3)cccc12	586938878	ZBMHFAVFUBSAAQ-KRWDZBQOSA-N	559.494	3.222	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Cl)c(Cl)nc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127727	BXUDWTYFTNWELV-MNUOIFNESA-N	907.691	3.407	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cccnc2[nH]1	587179350	FQBWAPZFOFVJER-SNVBAGLBSA-N	506.085	3.115	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2ccc(-n3cnnn3)cc2[nH]1)OCc1ccccc1	587222521	KELZPQCJJSMADM-JSOSNVBQSA-N	643.708	3.420	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OCc4ccccc4)c(Br)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286681	OUESUXJUGGJJDK-YOPJJWGNSA-N	708.514	3.374	0	1	KGAF	
Cc1cccc([C@]2(c3cccc(F)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587293884	KPYYIOPMFFZIMT-XJSBJYOESA-N	630.621	3.287	0	1	KGAF	
Cc1cc(O[C@@H](C)[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(C)c(C)c(=O)oc2c1	587315356	MOTODQJZAORORH-FJIYGWJFSA-N	690.698	3.154	0	1	KGAF	
O=Cc1sc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Br)c1Br	587316437	WKBOGSMWOSPYMQ-HKZMRWRLSA-N	714.337	3.036	0	1	KGAF	
COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c3c(O)cc(O)cc3O2)cc1O	587355048	CFJPHSCUFTZRLC-NEAINGEDSA-N	706.628	3.222	0	1	KGAF	
CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O	587610358	BTMDSLFJMQEGPR-DANFDKMISA-N	543.557	3.286	0	1	KGAF	
Cc1c(O)ccc2c1[C@@](Cc1ccccc1)(c1c[nH]c(C(=O)NCCc3ccccn3)c1)N[C@H](C(=O)O)C2	963525143	LNPTYSVHRBMVHA-SETSBSEESA-N	510.594	3.481	0	1	KGAF	
COCC(=O)N(C)[C@@H]1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1	1857571721	NRHCONQSMYEKMI-GOSISDBHSA-N	535.674	3.140	0	1	KGAF	
COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OCCCN1CCNCCNCCNCC1	1857618952	WBWBOGGOQORBEW-UHFFFAOYSA-N	576.515	3.137	0	1	KGAF	
CON1C(C)(C)C[C@@H](C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C1(C)C	1857629788	FBARDDNXMYZTKG-IBGZPJMESA-N	514.598	3.263	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](N)CC(C)C)C(=O)Nc1c(O)cccc1C(=O)O	2356325070	MLQHDGSFCHNUBX-ZFIHGSKBSA-N	540.661	3.003	0	1	KGAF	
CO[C@]12C(=O)c3ccc(Cl)cc3N1[C@]1(OC)C(=O)N(C)C(=O)[C@@]1(OC)c1c2[nH]c2cc(Cl)ccc12	2356341735	VOMZAPFEWUIGRR-VXNXHJTFSA-N	516.337	3.173	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(C(C)C)ccc(C)c2O)[C@H](OC(=O)C(C)=CC)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O	2356552427	QEVIDQMCJLGZGX-JDMSMRAFSA-N	664.745	3.487	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)C1	2356588347	QYMMTIVLYXHSHK-IMVRIGJRSA-N	594.547	3.478	0	1	KGAF	
COC(=O)[C@@]12CC[C@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1C[C@](C)(C(=O)O)CC2	2356700960	OARKDIFOKKKSTO-MFCSXONPSA-N	809.003	3.063	0	1	KGAF	
COC[C@@]12C=N[C@H]3[C@H]4[C@H](OC)[C@H]1[C@@]3([C@H](OC)CC2)[C@@H]1C[C@H]2[C@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@@H]2OC(=O)c1ccc(OC)cc1	2356753330	OSEQXWIIKWMXMK-DGNNJZHLSA-N	597.705	3.349	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)[C@@H](OC)CNC1=O	2356780682	FYTPTQFRMLVCGF-BNBSRWHDSA-N	566.743	3.096	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)C[C@H](O)[C@@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]23C(=O)O[C@@](C)(C=CC=C(C)C)[C@H]13	2356792608	JXQSTYNCEXSPKS-XEVVSAOCSA-N	905.088	3.120	0	1	KGAF	
CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCc2cccc3ccccc23)C(=O)N1CCCN1CCCC1=O	61920962	ZKUROJPUNHDJAT-QHCPKHFHSA-N	504.631	3.069	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1cccc2ccccc12	61946125	WIMCLPXWPPGBKL-DFIYOIEZSA-N	509.607	3.087	0	3	KGAF	
CCN(CC)C(=O)[C@@H]1CCCN(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C1	4048747	XNDFSPUDUVPWEI-OAQYLSRUSA-N	520.634	3.262	0	1	KGAF	
CN(C)CCCOc1c(I)cc(CCN(C)C)cc1I	13393253	MLOCHWQHCZWDTO-UHFFFAOYSA-N	502.178	3.330	0	1	KGAF	biogenic
Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN(C)C)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1	15895352	OMYYDNCOXUGSHA-AJZVOAPCSA-N	536.717	3.285	0	1	KGAF	
COc1cc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc(OC)c1OC	26278850	ZVZCHVBOZRWHPS-DEOSSOPVSA-N	632.714	3.213	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F	27186534	OQUNUGPLGLAUPI-LVXARBLLSA-N	542.535	3.245	0	1	KGAF	
Cc1cccc(CO)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@H]21	27188905	JKQCAXIOSJLOAB-HWKKFYSMSA-N	618.727	3.444	0	1	KGAF	
CC(=O)Nc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314	42889922	VCGPPQOREQXTHA-QBDBJEPASA-N	517.626	3.343	0	1	KGAF	
Nc1c(C(=O)NC[C@](O)(CN(CCO)C(=O)c2c(Cl)cccc2Cl)C(F)(F)F)cnn1-c1ccc(F)cc1	44388446	UXDNAIXKDXHQMU-QFIPXVFZSA-N	578.350	3.058	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(C[C@H](O)[C@@H]4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CCC)c1=O	88247987	SKQMAXUNPDACBV-UZLBHIALSA-N	573.576	3.003	0	1	KGAF	
CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C	95610936	OCOVBQLIWSXCRN-BLDILOOXSA-N	787.856	3.062	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95847090	XCPQPKOGNKSDIP-ZVOVDXHFSA-N	519.646	3.333	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O	95855774	SQBTVDLOUYEYHC-MVYHEMRASA-N	570.643	3.014	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95857355	BIWNHCYYAWPRMW-HNPLUWAHSA-N	635.736	3.176	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O	95864820	PGMRKFIOHDIEMF-XHNVNVPESA-N	501.599	3.417	0	1	KGAF	
C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cn2cccn2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1	98209674	YTBFVFURRJQMRL-AUDJAPFVSA-N	607.708	3.311	0	1	KGAF	in-vitro
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	104390220	YNYUQFNKXQZRBY-RRPNLBNLSA-N	635.872	3.389	0	1	KGAF	
COC(=O)c1ccccc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1	118804196	BKBNDWCUXXECKH-UHFFFAOYSA-N	539.600	3.229	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(C)=C1C2(C)C	169317392	UTJLCIUEFPHSNL-DGZIGSSISA-N	829.937	3.361	0	1	KGAF	
CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	169713112	LCDLQXVYSDOBGF-UCWKTGAJSA-N	599.773	3.018	0	1	KGAF	
COc1cc(OC)cc(N(CCCN2CCS(=O)(=O)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204150502	OSQLADYCJATFGA-UHFFFAOYSA-N	536.658	3.306	0	1	KGAF	
CN(C)CCCOc1ccc(CCN2c3nc(N4C[C@@H]5CC[C@H](C4)O5)cc(=O)n3C[C@@]2(C)C(F)(F)F)cc1	208050975	CPAJJDGVHYMMMB-VRUMLPLGSA-N	535.611	3.325	0	1	KGAF	
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	242701414	WDJUZGPOPHTGOT-BNHFEGKLSA-N	764.950	3.247	0	1	KGAF	
COc1ccc(CC(=O)N2CCN(C(=O)c3csc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1	299835483	WSEVDHVPJRNHPT-UHFFFAOYSA-N	502.596	3.111	0	1	KGAF	
C/C(=C/CC[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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)C(=O)O	299853725	OWCCERRCKVKBMO-VKYGUUGKSA-N	652.866	3.390	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299878189	INDMAFNVDWEOFL-SHYZGPFTSA-N	533.669	3.454	0	1	KGAF	
COc1nccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12	586907663	IJSSHZNCDQWOOF-IBAJCNGHSA-N	567.683	3.364	0	1	KGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)nc1-2	586943207	YMYWWRVKQIZKNW-UHFFFAOYSA-N	579.021	3.055	0	1	KGAF	
O=C(O)c1cc(F)cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12	586943433	WOPVDTLQROKEPJ-UHFFFAOYSA-N	521.162	3.446	0	1	KGAF	
COC(=O)c1ccnc2[nH]c([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12	586943563	DNJADHZTNJFXKG-IBGZPJMESA-N	510.620	3.112	0	1	KGAF	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1	586960109	VIOZUNDPWVXBSS-AREMUKBSSA-N	559.587	3.003	0	1	KGAF	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1	587229650	AJCFUEGZFSERHI-VXKWHMMOSA-N	566.684	3.198	0	1	KGAF	
Cc1c(Br)cncc1[C@]1([C@H](C)NC(=O)OC(C)(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285222	HFSZYVUMVOZWEY-DSYUBVIHSA-N	759.603	3.171	0	1	KGAF	
O=C1c2ccccc2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(Cl)cccc21	587289587	FQMPRUXAVNSDDA-QIMPWMGPSA-N	659.043	3.038	0	1	KGAF	
C[C@]12CC[C@@H]3c4ccc(O)cc4[C@]4(C[C@H]3[C@@H]1CC[C@@H]2O)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]4[C@@H](c1ccc(O)cc1)O2	587318793	LRRBCJUKEMTRRE-NUJSIBJNSA-N	702.753	3.172	0	1	KGAF	
COc1cc2c3c(c1)O[C@]1(c4cccc(OC)c4C(=O)c4c(O)c5c(c(O)c41)C[C@@](O)(C(=O)CO)C[C@@H]5O[C@H]1C[C@H](N)[C@H](O[C@H]4CCCCO4)[C@H](C)O1)[C@@H](C2)C3=O	587427511	DGZKKODDUXQFCK-SNFJCUPESA-N	787.815	3.021	0	1	KGAF	
O=C1NC[C@@H](Cc2ccccc2)NC(=O)C2(C/C=C/COc3ccccc31)CCN(C(=O)c1cccnn1)CC2	618017084	BXJGVRNZIMBCNY-DGQXCUQSSA-N	539.636	3.195	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CCNc1c2ccc(Br)c1F	961957085	ZAEJZJMCGJQQFO-MOMDTQCHSA-N	595.469	3.339	0	1	KGAF	
CN1CCN(Cc2ccc(-c3cn4c5c3=CNC(=NCCCCCC[C@@H](O)CCCCC4)N=5)cc2)CC1	1772588703	GKTJDVXAUIHAML-AREMUKBSSA-N	504.723	3.105	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@]3(C)[C@H]1OC(=O)c1ccccc1	1772610084	VVMMMZMHHKQJMF-NIKUBHDVSA-N	652.693	3.427	0	1	KGAF	
COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(OS(=O)(=O)Oc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)C(C)C)cc2)cc1)C(C)C	1772644819	ZCKIEVUBRQRHCP-VZNYXHRGSA-N	788.877	3.009	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)[C@H](C3=CC[C@@H]4[C@]5(C)[C@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H]2O)[C@H]1O	2356417322	XXPNPMLVHWOJCT-NEXRECOTSA-N	520.707	3.117	0	1	KGAF	
CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3OC(=O)C=Cc3ccc(O)cc3)c2o1	2356608964	KRKRWTYDEOYAPD-PNHIIFIYSA-N	686.666	3.393	0	1	KGAF	
OC[C@H]1O[C@H](Oc2ccc([C@H]3Oc4cc(C=Cc5ccc(O)cc5)cc(O)c4[C@H]3c3cc(O)cc(O)c3)cc2)[C@@H](O)[C@H](O)[C@H]1O	2356614354	QSENDESKKUIXHU-UUDQLKFYSA-N	616.619	3.124	0	1	KGAF	
C[C@@H](CCC=C(CO)CO)[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(=O)C[C@]12C	2356619241	YBPFPMZERYZNLI-YMVSURFYSA-N	634.851	3.283	0	1	KGAF	
O=C(N[C@@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1)[C@H]1CSCN1	2356631681	KWHOBGQIJKGTRD-AHRSYUTCSA-N	504.534	3.076	0	1	KGAF	
CNC(=O)[C@H](O)[C@H](O)C(=O)NCNC(=O)C[C@H]1[C@@H](C)[C@@H](C)[C@@H](CO[C@@H]2O[C@H](CC(C)C)[C@H](C)[C@H](C)[C@@H]2C)O[C@H]1OC[C@@H]1O[C@H](OC(C)C)[C@H](C)[C@H](C)[C@@H]1C	2356705083	TYQXFZPBEUDHAC-UXJYLHHKSA-N	772.034	3.418	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(C(C)C)ccc(C)c2O)[C@H](OC(=O)C(C)=CC)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O	2356706236	YOJHCAJJTKUCCG-VLEQADACSA-N	664.745	3.487	0	1	KGAF	
CCOC(=O)[C@H](O)C[S@](=O)[C@@H]1CC=C(C)C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](CC(C)C)NC(=O)[C@@]32C(=O)C1	2356721392	CRAYRUMRHRZANN-RVSYUGBPSA-N	507.693	3.086	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCC(=O)N1CCCC1	2356764479	LGIQSMILTNNDGT-ULPUPHRNSA-N	608.736	3.428	0	1	KGAF	
CCOC(=O)C1=CC(=CCn2ccnc2N2CN=C3C(=O)NC(=N)N=C32)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCCC2)O3)O1	2356813225	CELMQVJIHGRUSA-RBBQXQBVSA-N	643.701	3.131	0	1	KGAF	
C[C@]1(CC(=O)O)C2=Cc3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)CC(=N2)[C@@H]1CCC(=O)O	2356814589	CJLVUWULFKHGFB-VXEZUWRESA-N	850.831	3.099	0	1	KGAF	
CC(C)CCC1=C2N=CC=C2CN1O[C@@H]1[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]1O	2356816332	CZZXYEPZYRNRRL-SYLRXLTCSA-N	676.675	3.283	0	1	KGAF	
CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	789384	NWGFXUPRYOMOGQ-RUZDIDTESA-N	571.788	3.094	0	1	KGAF	
COc1ccc(C(S[C@H]2[C@@H](n3ccc(N)nc3=O)O[C@@H](CO)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	6040211	GZRPHSVPZRZRDD-VWEWBFCZSA-N	561.660	3.187	0	1	KGAF	
COc1ccccc1N1CCN(C[C@@H](O)Cn2nc(-c3ccc(Cl)cc3)c3c2CCN(C(C)=O)C3)CC1	13583194	OLGPTESPJQDMGI-HSZRJFAPSA-N	524.065	3.300	0	1	KGAF	
COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1	28758046	FRMBUYNWUQMSMT-UHFFFAOYSA-N	568.623	3.087	0	1	KGAF	
COc1ccc(/C=C2\CS(=O)(=O)C[C@H]3C2=NN(CCCN2CCN(C)CC2)[C@H]3c2ccc(OC)cc2)cc1	29312220	MLDGDOXCZGCODT-LKMXBKBRSA-N	538.714	3.182	0	1	KGAF	
Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3c2NC[C@H](CN2CCN(C)CC2)C3)ccc1=O	35277542	NXGJJGDJORGQRV-OAQYLSRUSA-N	513.621	3.500	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C(=O)Cc1ccccc1)[C@H](O)C(=O)O)C(C)C)C(=O)N(C)c1ccccn1	36774638	WVFVYHKXJBDHSE-KJMBSTGJSA-N	668.832	3.003	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(-c4cccc(N)c4)cc32)cc1	42920046	DWNHMQOMYAIZCG-HHHXNRCGSA-N	628.780	3.463	0	1	KGAF	
COc1cc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)ccc1OCC(=O)N1CCCCC1	43207155	BBHYMAIPZZCFDD-UHFFFAOYSA-N	628.673	3.091	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	44404763	TVUQUDJOLFMOKT-SPZUWTHGSA-N	534.701	3.379	0	1	KGAF	
COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(=O)NC[C@H](O)CO)c2ccnc-2[nH]1	72137907	SAWLOYCVNOMZOQ-NRFANRHFSA-N	592.676	3.158	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3ccco3)C2)c1	82214332	NBUXLRIFYBZFJX-JWQCQUIFSA-N	508.571	3.464	0	1	KGAF	
COc1cc(OC)cc([C@@H](C)Nc2nc(C)c(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)c1	84710521	QETOQWLDXZJLOO-GVOFYUMUSA-N	552.657	3.162	0	1	KGAF	
CS(=O)(=O)Nc1ccc(NC(=O)c2nn(-c3ccccc3)c3c2NS(=O)(=O)c2ccccc2-3)cc1	95581626	VFRLEOXQHZBKQM-UHFFFAOYSA-N	509.569	3.277	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1	95711354	UZJLXWXORSFUFR-KYTVRQNUSA-N	564.726	3.352	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O	95824860	KBGZPWAPJDTCOK-PHVLTXCSSA-N	570.687	3.303	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	95834051	ODDCKWVMRJKSCO-ZSDSOXJFSA-N	513.595	3.024	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95857224	GVLZCCFCUIIGJF-ATLLOTDBSA-N	555.632	3.329	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95862495	PKTRFCGFRBZOLH-DFIYOIEZSA-N	546.690	3.066	0	1	KGAF	
CCC(=O)N(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)OC	96175819	HLVABCCFSGZLMQ-UHFFFAOYSA-N	567.302	3.406	0	1	KGAF	
COc1ccc(CNc2nc(N3CCN(CCNC(=O)c4ccncc4)CC3)nc3cc(OC)c(OC)cc23)cc1OC	105127621	RFNAGIFRQWUPJQ-UHFFFAOYSA-N	587.681	3.223	0	1	KGAF	
C=CC(=O)OCCC(=O)OC[C@H]1OC(=O)N(c2ccc(N3CCOCC3)c(F)c2)[C@@H]1c1ccc(OC)cc1	169338412	SWRYSYNSDUXAIZ-ZEQKJWHPSA-N	528.533	3.400	0	1	KGAF	
CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccc(O)cc3)c3ccccc3)C[C@@](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@H]1O)C2(C)C	169367630	FGTVEMAKHGUDHO-UWNPAEFKSA-N	871.933	3.233	0	1	KGAF	
CNC(=O)[C@@H]1NC2(CCN(C(C)=O)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F	169700250	REHJJNQNQSNLAN-PIBDYAPNSA-N	519.404	3.205	0	1	KGAF	
O=C(NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O)C1CC1	219000642	FOAMFDVMYDTVIE-HOZVGSINSA-N	511.018	3.269	0	1	KGAF	
C[C@H](O)CN1[C@@H](C)CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)C[C@H]1C	221304149	STJKLSZICWMZSS-ZCNNSNEGSA-N	518.666	3.253	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(C)=O)/C=C3/[C@@H](O)C[C@H](OC(C)=O)[C@@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)C3(C)C	238762415	YWUVEGOMQGRBPM-STRAROGYSA-N	562.656	3.382	0	1	KGAF	
CC(C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H]([C@@H](O)c2ccccc2)NC(=O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C	238771452	YCOHIMQJGPGODE-LKDSLUBKSA-N	584.717	3.067	0	1	KGAF	
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	253681850	FPRYYLFGRJZXPA-ZPOAEFDNSA-N	616.670	3.308	0	1	KGAF	
CC1=C[C@@H](OC(=O)CNC(=O)CN(C)C(=O)OCc2ccccc2)C(=O)C=CC=Cc2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O	253995036	CJURKIZWNGNDQV-HMHUJHDJSA-N	772.924	3.313	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O	255274017	VSYAVGJIENUTGR-LKWJOGBFSA-N	642.794	3.406	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cccc3nsnc23)[C@H](C)[C@@H](O)[C@]1(C)O	299813549	JEMSLOYVLQKHEF-KRVQXKAGSA-N	969.253	3.487	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(-c3nnc(C4CCCCC4)o3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	299831161	XZGISQXKIXYCIP-ZJNQJMOLSA-N	574.583	3.246	0	1	KGAF	
C[C@H]([C@@H]1C[C@@H]1C(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C	299847832	GVXYQXMZUGYSCA-FPMMWDQPSA-N	511.725	3.253	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299882339	PMVRBOZFQZJHLS-CWTOASCOSA-N	537.657	3.424	0	1	KGAF	
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	586998990	RIDXILCVGNABHU-PVMGMHGFSA-N	688.495	3.274	0	1	KGAF	
N=c1[nH]c2nc(CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)nc-2c(Cl)[nH]1	587220836	GWGPEKYUUZONPX-RPWUZVMVSA-N	627.105	3.252	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(Br)c1OC(C)C	587282019	IMEJZDZJMGDEQK-LUPWXANFSA-N	689.508	3.196	0	1	KGAF	
Nc1ccc(Br)cc1[C@@]1(c2ccccc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291387	PIWUMIYXUIOUNV-HJSWHDQHSA-N	710.505	3.324	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CC=C(c4ccc(F)cc4)CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292899	IDNSWHBEFFUQCX-ZUKCZQLWSA-N	606.599	3.041	0	1	KGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C[C@H]1NCCC[C@H]1O)Cn1cnc2ccccc2c1=O	587595836	OVOHYOJDNGWQCW-JWTSJRFNSA-N	513.550	3.006	0	1	KGAF	
O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nc[nH]n2)cc1	653717490	WHOXDSZCKOLBJX-NWMLYGLHSA-N	539.987	3.480	0	1	KGAF	
O=C(O)[C@H]1Cc2cccnc2[C@]2(C(=O)N(CN3CCN(CCO)CC3)c3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21	962574724	VOXJXILXPFBSQN-VRLMBGIESA-N	659.743	3.500	0	1	KGAF	
CN(C[C@@H](O)CO)C(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1	1772569903	SBXGCSMIMVAGQY-QGZVFWFLSA-N	523.952	3.404	0	1	KGAF	
COc1cc(Nc2nc(C3=CCN(C(=O)c4cccnc4Cl)CC3)nc(N3CCOCC3)n2)cc(OC)c1OC	1772579351	NUGWCVOQXUYBKZ-UHFFFAOYSA-N	568.034	3.456	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CCN(CCN3CCSCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772611546	DNQWNUSVTXWIAJ-UHFFFAOYSA-N	660.151	3.293	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	1857548390	FFEUPIQBSHODSM-XDIGFQIYSA-N	672.956	3.179	0	1	KGAF	
COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857619472	MDDPBPFRJOLZQQ-JMDDWNQGSA-N	599.765	3.159	0	1	KGAF	
Cc1noc(C)c1-c1ccc2nc(N3CCN(C(=O)CO)CC3)[nH]c(=NCc3cccc(Cl)c3)c2c1	1857649834	LBPMZEBBXUOHMJ-UHFFFAOYSA-N	506.994	3.230	0	1	KGAF	
CC(=C[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N1C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@@H]1C	2356590651	XLVUGUMDULULQB-LZVKGNEYSA-N	594.547	3.166	0	1	KGAF	
CCCC[C@H](C[C@H](O)CCCCCCCCCCC(=O)c1c(O)cc(O)cc1O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356608681	SOXCKQVMWFZPNW-QKLHLCAWSA-N	586.719	3.013	0	1	KGAF	
CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5C5(c6cnc[nH]6)CCNCC5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]3(C)[C@]21C	2356699743	ICHWNNSJWFQLAF-YNFILPDPSA-N	911.191	3.414	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)ccc3NC(=O)[C@@H]2CC(C)C)cc1	756104	HBYVSDWVIYFCFD-IZZNHLLZSA-N	522.646	3.002	0	1	KGAF	
COC(=O)NCCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2	3948385	KSQCICICDZVMLY-JIPUOCAHSA-N	705.827	3.418	0	1	KGAF	
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2cc(Cl)ccc2-c2ncccc21	13641403	JOISFXBHQMBJET-NVQXNPDNSA-N	511.409	3.371	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](N)C[C@@H](O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O	28261943	YHDUTAZHCZODDF-UMMHXVJRSA-N	610.796	3.489	0	1	KGAF	
C[C@H](Cc1ccc2c(c1)OCO2)CN1C[C@@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)[C@H]2CCCC[C@H]2C1	49090042	BVQMTPGDMYCMMB-HMNRDNJPSA-N	534.701	3.380	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)Cc2cccnc2)[C@H](C)CO3)c1	95680038	HLKYTMHMHHNIED-DKGMKSHISA-N	610.733	3.466	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C	95680103	IKMKMJRWNOXTKZ-XMERXJNXSA-N	573.691	3.366	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809156	WYELLDIHFVYNAJ-PDTNBVABSA-N	686.854	3.463	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95833945	WEPIMXJLENMARA-DYLHXGEVSA-N	605.710	3.167	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95834641	SGMICWNHOXKECI-OSWQYVSFSA-N	615.671	3.446	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95845719	LYUJQVQEHBFLOH-BSWQBHCVSA-N	548.644	3.365	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95846702	WEVSNBNXLYPENB-SFYKDHMMSA-N	593.749	3.090	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCCN(C)C)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95852709	PMLHJQWQXDUQJQ-NOMHHCBYSA-N	569.703	3.360	0	1	KGAF	
CC(C)C[C@H](NC(=O)COc1cccc(N(C)C)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1	96928570	QSVAUAVIZAYJHW-IGKWTDBASA-N	579.723	3.166	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	100822875	OMVRKRVDDRUXPW-BHMIFLJDSA-N	500.684	3.183	0	1	KGAF	endogenous,in-man
CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCOCCN(C)C)co2)cc1	104944530	VTLDCOFAWBWQKW-VWLOTQADSA-N	578.732	3.347	0	1	KGAF	
COc1cccc(CNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c2csc(Nc3ccccc3)n2)c1OC	104959741	SSLVRUGWNQCWHS-LJQANCHMSA-N	543.671	3.146	0	1	KGAF	
O[C@@](Cn1cncn1)(Cn1nnnc1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1F	137272766	YMSZURLEPWVCTN-HKBQPEDESA-N	585.663	3.081	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1	162910398	JCMJRMZAYIDMMQ-JIIKPBFGSA-N	650.419	3.128	0	1	KGAF	
COc1ccc(OC)c(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)c5cccs5)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)c1	169348124	PLFJIJBSYNIYMC-XJADDCIPSA-N	897.993	3.408	0	1	KGAF	
COc1ccc([C@@H]2[C@H](C(=O)N3CCC=CC3=O)[C@@H](c3cc(OC)c4c(c3)OCO4)[C@@H]2C(=O)N2CCC=CC2=O)cc1OC	238753654	RIXNFSOJXQSBJT-SVBXLRLBSA-N	588.613	3.185	0	1	KGAF	
COC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC)cc3F)n2)C[C@H]1N	261174785	UORSWGPLCPBYOP-PIPLOTLNSA-N	544.534	3.330	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4cccc(Cl)c4)[C@@H](O)CNC4CCOCC4)cc13)N(C)S(=O)(=O)CC2	299853352	IVRFYKXNEISSFT-BDYUSTAISA-N	589.158	3.107	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ncc[nH]c-7n6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586909906	FXNUDSXBWNUDCO-XUAAANQJSA-N	570.731	3.210	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cccc(S(N)(=O)=O)c7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586911564	LRABVQSARPPARQ-OHPZQLPISA-N	647.835	3.115	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cccc(O)c3[nH]2)NC(=O)OC(C)(C)C)cc1	586932656	PZHMUHWTBGVLBL-KRWDZBQOSA-N	530.651	3.296	0	1	KGAF	
Cc1c(Br)cnc2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12	586934272	FDLUZVJLWJCCSI-INIZCTEOSA-N	531.436	3.143	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(Cl)cc2)([C@H](O)c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285426	MFCHYLZVBPANOO-GLRPCTNDSA-N	663.075	3.178	0	1	KGAF	
CCNC(=O)c1cccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587295725	NKSXLCVAVANGHT-QCFFNCGBSA-N	669.683	3.054	0	1	KGAF	
C[C@]1(COc2ccc(-c3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307487	JTRJTXXOFMVYAF-NVGCTPTOSA-N	642.657	3.401	0	1	KGAF	
CC(C)(C)c1ccccc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311942	XTDSJVOXXYDXFE-PMZIPTTOSA-N	592.641	3.109	0	1	KGAF	
COc1cccc2c1[C@@]1(C=C(c3ccccc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313040	DUBRGKMSTVOGJO-FKHDBAIDSA-N	668.651	3.234	0	1	KGAF	
Cc1ccsc1[C@@]1(Cc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317699	LZROYQMFAKUPSD-XLVSDDPCSA-N	632.687	3.404	0	1	KGAF	
Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3CCC(C(N)=O)CC3)nc12	587591464	VRKMCWVUWHIRJD-PXDATVDWSA-N	526.549	3.113	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1)C(N)=O	653916105	ZEVYEBCZGIJGQO-QTEQDKRBSA-N	503.640	3.138	0	1	KGAF	
COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12	962693613	AQSRBLSUMSKBIZ-IERDGZPVSA-N	513.831	3.258	0	1	KGAF	
O=C(c1ccc(C(F)(F)F)cc1-n1nccn1)N1CCOC[C@H]1Cc1cc(-n2nccn2)ccc1F	1772640245	HYFRBSMLWUEXKY-GOSISDBHSA-N	501.444	3.090	0	1	KGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nnc(C(F)(F)F)s2)C[C@H]1c1ccc(Cl)s1	1772654454	IWIXLRADGYDPKJ-NSHDSACASA-N	515.004	3.487	0	1	KGAF	
CNC(=O)CN1CCN(c2ccc(Nc3ncc(Cl)c(=Nc4ccccc4S(=O)(=O)C(C)C)[nH]3)c(OC)c2)C1=O	1857618237	YQNXDQOSORNMGY-UHFFFAOYSA-N	588.090	3.218	0	1	KGAF	
CN1CCN(c2ccc(Nc3ncc(Cl)c(=Nc4ccccc4NS(=O)(=O)C4CC4)[nH]3)cn2)CC1	1857649425	SEXQSLMJHKIGKZ-UHFFFAOYSA-N	515.043	3.090	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)=CC)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356333393	QVFHHHDKLVZEKJ-YGDHRGKRSA-N	963.168	3.468	0	1	KGAF	
CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]3[C@@H](OC[C@]13C)[C@@H](O)[C@@]1(C)C3=CC[C@@H]([C@H]4CO[C@@H](O)C4)[C@@]3(C)CC[C@@H]12	2356375331	ZEXZVHYODLRTMZ-SPAGEATLSA-N	532.674	3.379	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]3(C)[C@H]3CC[C@]4(C)C(=CC[C@@H]4[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	2356391100	JUMRSGDJJITQFW-XBIQNCBASA-N	738.956	3.408	0	1	KGAF	
O=C(Cc1ccccc1C(=O)OCc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356596015	BLJOCMFYBRPSHN-WBHFAPRBSA-N	628.630	3.218	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356730046	BWYZQULZQRITFO-GLZVIBFHSA-N	631.818	3.370	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@@H]2O)C[C@H](Cc2ccc3c(c2)=CCN=3)c2cc(O)ccc2-4)ccc1O	2356814652	CJZBPNVDDSBFNR-TXCHHBLCSA-N	579.649	3.478	0	1	KGAF	
CNC[C@@H](C(=O)O)C(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2CC3=CC=NC3=C2c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356853758	RIZFPMLUMUGCPK-ASUVRTSWSA-N	753.761	3.067	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C@H](NCC)C=C1	2356867930	WXMMWOBRZFGUIJ-FMGHJNRGSA-N	510.587	3.322	0	1	KGAF	
CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	72123706	WWXAIBXFZHVXIM-WODKQQOUSA-N	660.860	3.200	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2	777829	ALMWFKZDKGDOME-SXOMAYOGSA-N	546.668	3.339	0	1	KGAF	
CNc1cccc(NC(=O)CN2N=C(c3ccccn3)c3ccccc3N(CC(=O)N3CCCC3)C2=O)c1	13685048	CIKVHFDOFUTQRP-UHFFFAOYSA-N	511.586	3.379	0	1	KGAF	
CC[C@H](C)c1cc2c(Cl)c3c(c(O)c2c(=O)n1N)-c1c(O)c2c(c4c1[C@H](C3)OCO4)O[C@H]1[C@@H](C2=O)[C@@H](O)C=C[C@H]1OC	14294479	LGOPVBMUGSRUOT-DHMHLHKDSA-N	597.020	3.430	0	1	KGAF	biogenic
CC(C)[C@H](NC(=O)c1ccoc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O	14945965	JNSXGBTVDBWEQQ-YDPTYEFTSA-N	596.728	3.476	0	1	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCC(C)(C)N2CCOCC2)C(C)C)ccc1OC	14967561	PIRXRJFXHHVWQE-BDGPUAICSA-N	565.796	3.257	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1cccc(F)c1)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12	26179883	QANJTRGLLQDPDS-WOEHHYBBSA-N	556.638	3.279	0	1	KGAF	
CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC)n1cc(C(C)(CC)CC)nc(NCc2nonc2C)c1=O	28137447	MTGSTDMYYFQKEE-LADGPHEKSA-N	632.807	3.163	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1	28763765	YLZJDTWDUXGNGQ-JYCJJXMVSA-N	667.848	3.332	0	1	KGAF	
CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)NC4CCCCC4)CC3)cn2)CC1	49071476	UWZMWQPVUDFMAB-UHFFFAOYSA-N	507.701	3.077	0	1	KGAF	
CC(C)Oc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)nn1C(=O)NCc1ccccc1S(=O)(=O)C(C)C	73198527	SYAIOXNLQFGKDK-UHFFFAOYSA-N	570.720	3.083	0	1	KGAF	
CN(c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1)S(C)(=O)=O	73220041	PQISYCKBAAVHIB-UHFFFAOYSA-N	533.658	3.200	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)OCCN)cs2)c1	82084590	OACILCYYMUNHQE-NRFANRHFSA-N	501.630	3.361	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC	82218950	ATYXHAQWMGWJQQ-GVXSCFBNSA-N	512.647	3.142	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)/C(=C\NC(C)(C)C)C(=O)N2	84671823	GZOQOMRIPHHODZ-HGABMJCPSA-N	670.829	3.474	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)CC1CC1	95822634	BEJIDMDQQCKBCC-UDCNLSRBSA-N	533.666	3.117	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O	95825212	RHIGXZRNAAHAOD-UYXZNNOOSA-N	523.630	3.014	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1	95835531	ZCYJFEXSTRECPH-CHCBTGSZSA-N	656.806	3.184	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1)O2	95859458	JENOGFBOWXPVOQ-ANSQWYIGSA-N	556.685	3.444	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCc4ccccn4)O[C@H](CO)[C@@H]2O3)cc1	95901901	FWDZHOQSJMEDFJ-WWUYVNTOSA-N	518.570	3.435	0	1	KGAF	
O=C1CSc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCc3cc(Cl)ccc3-n3cnnn3)ccc2N1	98209256	IAXDWTLDVZYTHX-QFIPXVFZSA-N	562.055	3.060	0	1	KGAF	in-vitro
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1ccc(OCC(=O)N2CCC[C@@H](C)C2)c(OC)c1	103205613	BQNZBCXXOWVVDN-PUAOIOHZSA-N	500.592	3.303	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](O)(c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	161334077	VIAIMALYVFIRFJ-OUQVLRLMSA-N	682.840	3.237	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	164903278	TVMOYHBXKRLRAL-CYXNTTPDSA-N	659.850	3.396	0	1	KGAF	
CCCCCOC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1	169317370	RIYUIUNKMCLGDL-AQEKQJQXSA-N	521.507	3.214	0	1	KGAF	
CCOC(=O)N=[S@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](COC)[C@H](C)O)n2)cc1	169694332	UEZCXGAWLVJWFC-JLOUCNOYSA-N	516.418	3.404	0	1	KGAF	
Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1Cl	195203296	QQUUFEFCHOAQKI-RMDJZZINSA-N	599.172	3.401	0	1	KGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCN3CC[C@@H](O)C3)no2)cc1C#N	198822137	DVHKZMGUWBXEBD-YKSBVNFPSA-N	537.642	3.036	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)c4cccnc4)[C@H](OC(=O)c4ccoc4)[C@]2(COC(=O)C(C)C)[C@H]1OC(=O)c1cccnc1)[C@H]3OC(C)=O	199317081	FTNRMWHCQMJYQV-BACUSDCDSA-N	792.791	3.427	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C[C@@H](O)CN1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](C(=O)NC(C)(C)C)C(C)C)C(=O)NC(C)(C)C	253861463	BYOWPXHGRRGXTL-WPWMDIPQSA-N	718.984	3.312	0	1	KGAF	
COCC(=O)[C@]1(O)CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C	255196972	ATFJJJGUMPKSLU-SCYACEEPSA-N	796.992	3.323	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O	255200807	BRAQGYOYQRQKSH-XWUZBRNASA-N	794.932	3.004	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]4(C)[C@]3(CO)CC[C@@]2(C(=O)O)[C@H](O)C1	255270689	TZVXFSZPPWZNLF-ZLPTYIFDSA-N	534.690	3.212	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(Br)ncc3[nH]2)cc1	586933520	OTHYLQCZFPSUNJ-UHFFFAOYSA-N	514.361	3.465	0	1	KGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(-c3nc(O)nc(O)c3I)nc12	587183260	WZQKZHPYVXRKOW-UHFFFAOYSA-N	596.324	3.007	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(I)cc2[nH]1	587231272	OOGKDGFBLIEJIH-UHFFFAOYSA-N	739.645	3.368	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4c2[nH]c2ccc(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287019	UMMOUMRPENDUHG-SRDYPNRQSA-N	636.053	3.262	0	1	KGAF	
COCOc1ccccc1[C@]1(c2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287831	ZNTGCATVFSCMCW-CBECFOCPSA-N	693.101	3.476	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(CCN4CCC(C(F)(F)F)CC4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291347	ZUIOTGSHSYCPSW-XJSBJYOESA-N	701.691	3.454	0	1	KGAF	
Cc1c(O[C@H](C)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCCC3	587312655	BRCQPXWIZOJKOV-CZXYQDAHSA-N	716.736	3.416	0	1	KGAF	
C[C@]1(c2cccc(-c3cccc(O)c3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313755	DWQMZVSXAHIZIK-XJSBJYOESA-N	628.630	3.184	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(-c4cccs4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587316275	CTQNWFUWXWEXNC-UPBIIVBMSA-N	604.633	3.366	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@H](C)CC)NCc2csc(n2)[C@H](c2ccccc2)NC(=O)[C@H]([C@H](C)O)NC1=O	621430954	UOJFULVYIJMJBK-KDNCAWCHSA-N	766.991	3.396	0	1	KGAF	
O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cn1	653709176	YBEWQKBLGNNERG-UHFFFAOYSA-N	532.985	3.283	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccccc1	962048886	ZFIMWNSMFLMYAX-IEBQMYRMSA-N	621.646	3.001	0	1	KGAF	
CCOC(=O)[C@]1(c2cc(OC)c(OC)c(OC)c2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963133548	BNTPQRGTHONROR-MYYSRTQBSA-N	522.576	3.222	0	1	KGAF	
COc1cc2c(cc1OC)[C@]1(C(c3ccc(O)cc3)=COc3c1ccc(O)c3[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963797670	ZXKOIKUJKKONIQ-CNYBIKQFSA-N	750.757	3.056	0	1	KGAF	
Nc1ncc([C@H]2CC[C@@H](O)[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1	1772606247	VUBSZMVTSXUNEP-TYVQGBEVSA-N	563.399	3.219	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(C=O)OCOP(=O)(O)O	1857550326	GQXNZLSAGWMAKV-WOJBJXKFSA-N	539.522	3.182	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2CC3=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@]5(CC[C@@H]4[C@]3(C)C[C@@H]2O)[C@H]67)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1	2356560642	YXLVNOKXFPNDMG-OEBGCISSSA-N	778.933	3.232	0	1	KGAF	
CO[C@H]1C[C@H](C)[C@]2(O)O[C@@H]1[C@H](OC)C[C@H](C)CC(C)=C[C@H](C)C(=O)C[C@H](O)[C@H](C)[C@H](C(C)=C[C@@H]1CC[C@H](O)[C@H](O)C1)OC(=O)[C@@H]1CCCCN1C(=O)C2=O	2356621472	CEQHDGFPJKYCDO-AAVXDWDSSA-N	763.966	3.429	0	1	KGAF	
CO[C@@H]1C[C@H](C)CC(C)=C[C@H](C)C(=O)C[C@H](O)[C@H](C)[C@H](C(C)=C[C@@H]2CC[C@H](O)[C@H](O)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@@]2(O)O[C@H]1[C@H](OC)C[C@H]2C	2356621473	CEQHDGFPJKYCDO-ABMVUWJZSA-N	763.966	3.429	0	1	KGAF	
CC[C@H](C)C[C@H](C)C=C(C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)CC=C[C@H](O)CC=C[C@H](O)C[C@H](O)[C@@H](O)C(=O)O)CO	2356723858	VTIWIBQZTPEOSH-QVHPBSQFSA-N	582.775	3.039	0	1	KGAF	
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	2356750926	NOJONGDQTPCESW-LSCGWGKXSA-N	565.586	3.018	0	1	KGAF	
CC(=O)OC(C)(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(O)C[C@H](O)C[C@H](O)[C@@H]4[C@@H]3CC[C@]12CO	2356797589	ODGFEMSHHBAVMW-ZUPKRZGKSA-N	510.712	3.039	0	1	KGAF	
C[C@@H]1N[C@H]([C@@H]2CC[C@@H]3CC[C@H](CO)CC[C@](O)(CC(=O)O)CN[C@]4(C)C[C@H](Cc5cccc(c5)C[C@H]3C2)N[C@@H](N)C4)CC[C@H]1O	2356822907	GGVOEYPDMLOBHT-WQENUSEWSA-N	628.899	3.079	0	1	KGAF	
CC[C@H](CO)CC[C@H](C[C@H](CCc1cc(OC)c(O)cc1C1=CCNC(N)=C1)OC(C)=O)OC(C)=O	2356847509	OWYIIJVTFGOJKJ-PMOQBDJRSA-N	504.624	3.172	0	1	KGAF	
COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1	8829554	OZCAFAYFMLDEIC-PICNGLBESA-N	605.757	3.490	0	3	KGAF	
O=c1[nH]c2cc3cc(OCCCc4nnnn4C4CCN(Cc5ccc(F)cc5)CC4)ccc3nc2[nH]1	13833432	JPTSXECDLXVSLG-UHFFFAOYSA-N	502.554	3.379	0	1	KGAF	
CC(C)[C@H]1NC(=O)[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2cccc(c2)OCCCCNC1=O	14943202	KECRHHMVDCUMCW-HFLBTKGNSA-N	582.742	3.071	0	1	KGAF	
CC(C)[C@H](NC(=O)Cn1c(-c2ccc(NC=O)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F	26019255	ZMIQNEVLGYPSPU-QFIPXVFZSA-N	573.528	3.500	0	1	KGAF	
COc1ccc(N2C(=O)c3ccc(C(=O)NC[C@@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1OC	26271539	AVHKKQNVOUECLU-XMMPIXPASA-N	602.688	3.205	0	1	KGAF	
CCO/C(O)=C1\C(COCCNc2n[nH]c(=O)[nH]2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl	27652427	KWUWBNSVYMXREC-HNOLQLOCSA-N	526.377	3.325	0	1	KGAF	
Cc1cc(Oc2c(I)cc(C[C@@H]3NC(=O)NC3=O)cc2I)ccc1O	29123868	LOFMSGBJMJLFHW-ZDUSSCGKSA-N	564.117	3.453	0	1	KGAF	
CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	34038783	JHRPAPGABDGYAN-TZIWHRDSSA-N	502.681	3.016	0	1	KGAF	
C[C@H](N[C@@H]1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](N)Cc2cccnc2)CC1	36269906	BBEOTSQQEUXWMQ-CBTMMHPVSA-N	618.226	3.084	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1	49037285	MJNLRXMOZWFUEW-FPOVZHCZSA-N	524.647	3.178	0	1	KGAF	
CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@H](C(=O)OC)C2)c(Cl)c1	66066511	ZVQHEZKGRFHDCT-QFIPXVFZSA-N	520.461	3.076	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)c4cnccn4)CC3)nc(NCc3cccs3)c2cc1OC	82118889	NQXRBADMNLMCCH-UHFFFAOYSA-N	505.604	3.463	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@H](C)CC	82165552	WNJBYAKPJQAWPL-WVQWTBLQSA-N	500.684	3.366	0	1	KGAF	
CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21	82182024	JKMZMBHGJSFEFG-VWLOTQADSA-N	522.646	3.499	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC	84848724	RZKGYUBITDXCBT-AXHZCLLHSA-N	505.575	3.029	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)CCCCCCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)cn2C)cc1C(=O)NCCC(=N)N	95539999	TXZWUORHNARFPR-UHFFFAOYSA-N	828.980	3.355	0	1	KGAF	
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	95550630	DBXFAPJCZABTDR-NVAIYXDJSA-N	831.912	3.388	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C	95679428	CIPILBFPABOLFT-HOZJOUCCSA-N	512.607	3.368	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95846283	DCIKUPGCQMUSCO-GGUMNFRJSA-N	555.632	3.329	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1OC[C@H](n2cnc3c(NC4CC4)ncnc32)O1)Oc1ccccc1	96911242	ICIWNNBROJUENQ-WHROADGBSA-N	532.494	3.017	0	1	KGAF	
COc1cccc(NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)c1	96928572	REYMLCFMQQQRLG-TZYHBYERSA-N	565.696	3.142	0	1	KGAF	
CC1=C(CC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1	103225377	XXGMADOGLKFABN-UKWGHVSLSA-N	536.490	3.275	0	1	KGAF	
Cc1ccc(-n2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cc2NC(=O)c2cnn3cccnc23)cc1	142413154	NFMZXNNKBUUGPK-UHFFFAOYSA-N	501.572	3.393	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349272	VBCBWPNKBRXXRD-ONCRKLCJSA-N	760.937	3.211	0	1	KGAF	
CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](O)c1ccccc1-c1ccccc1)C(=O)N[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1	150532534	DIPNZVXJUGCGCY-AFFVZIKVSA-N	723.770	3.355	0	1	KGAF	
C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2NCCN(Cc3ccccc3)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1	169701578	XFQJUBHCQDVLTG-TXGXCODTSA-N	697.858	3.276	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169713217	YCORHQFIUPALIG-JLQYFGJZSA-N	776.980	3.439	0	1	KGAF	
NC(=O)CCN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(N(CCO)CCC(N)=O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1	195760544	FYHAKIYWVTVEOS-VAWYXSNFSA-N	971.052	3.043	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)/C=C/c3ccccc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@H](O)[C@H]2OCc1ccccc1)[C@H]3O	238757479	ZGXXBIDDOHJYQI-SPFNFURESA-N	580.674	3.191	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)/C(C)=C\C	238765903	ZRIPUCKVADXGIX-CDVJFZRPSA-N	622.664	3.238	0	1	KGAF	
COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23	255250596	OAWSGPFBYAPTDU-ZOWPPQCESA-N	748.877	3.007	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C[C@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@]5(C)O[C@H]5C)[C@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@]14O2	299847701	BUVRFGBECZFCRL-QMNSDZHUSA-N	844.904	3.345	0	1	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2	299885152	VADLAZDNRQFWHT-BUAQGSAMSA-N	593.721	3.479	0	1	KGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(Br)c2[nH]1	586937564	RPXKNNZKCFUVKX-HNNXBMFYSA-N	506.831	3.433	0	1	KGAF	
Nc1ccc(-c2ccc3nc(-c4cc(O)nc5ccc(S(=O)(=O)N6CCOCC6)cc45)[nH]c3c2)cc1N	586960037	MOKUAZRPCCNDCK-UHFFFAOYSA-N	516.583	3.336	0	1	KGAF	
CCOC(=O)[C@@H](CC)[C@]1(c2cccc(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287822	ZKWHFUGQPMCJFS-MFIBWETESA-N	671.095	3.034	0	1	KGAF	
C[C@]1(c2ccccc2CCCCF)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291055	ZOYQRGHHPAGARK-NSBDNBHFSA-N	610.631	3.104	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCc1ccc(F)cc1	587292993	JEFPUVIAOHTRBY-NVGCTPTOSA-N	676.646	3.364	0	1	KGAF	
NS(=O)(=O)C[C@]1(C(F)(F)F)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963022162	OQDMGVSALGAKDR-OXJNMPFZSA-N	515.897	3.019	0	1	KGAF	
O=C(NC(CO)CO)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1	1772636064	KICAGFWAPWXBMW-UHFFFAOYSA-N	509.925	3.062	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)[C@H](COCCN(C)C)C4)cc3n2)cc1Cl	1857588239	OWIZILIYWMKDMJ-FQEVSTJZSA-N	578.135	3.233	0	1	KGAF	
O=C(CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1)NCCNc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1911574134	VTETXVUOPFSTLY-CZNDPXEESA-N	799.868	3.023	0	1	KGAF	
O=C1C=C2C([C@@H]3CC4=C([C@@H]5CC6=CC(=O)O[C@@]67C[C@H]5N5CCCC[C@H]57)C(=O)O[C@@]45C[C@H]3N3CCC[C@@H]35)=C[C@H]3C[C@@]2(O1)[C@@H]1CCCN13	2356552927	HYWYNBKAWUIHFN-VXANYOCXSA-N	623.750	3.103	0	1	KGAF	
C[C@H]([C@H](O)[C@H](O)[C@H](O)CO[C@@H]1[C@H](N)[C@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)CC[C@@H]1C(C)(C)CCC[C@]12C	2356689693	UDTMFFONQIWLJO-DTSGWXCISA-N	679.980	3.368	0	1	KGAF	
COC[C@H]1O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@@](C)(O)[C@@H]2C2=CC[C@H]4[C@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@@H](O)[C@H](O)[C@H]1O	2356714635	DHWHIUKSBPWEHK-JKRYCMPKSA-N	664.877	3.088	0	1	KGAF	
CCNCOc1cc(OCCNC)c2c3c1[C@H](O)Nc1cc4c(c(c1-3)CC2)[C@H](O)[C@@H](c1cc(OC)c(O)c(OC)c1)CO4	2356772840	KHRZYMIELPGZNK-XDQTVTIISA-N	593.677	3.345	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@@H]6COC[C@@H]7CCC[C@@H]5[C@@H]76)CO4)[C@H](O)[C@@H]3O)c2c1O	2356773049	PHIHYOXMIRSGQB-ICBMMCSFSA-N	678.731	3.373	0	1	KGAF	
CNCC[C@H](CC=Cc1ccccc1)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)Cc1cc[nH]c1	2356855375	RCQUNQULPORIOC-FUEHYDKJSA-N	796.874	3.012	0	1	KGAF	
C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@@]1(=O)OCC[C@@H](c3ccc(F)c(F)c3)O1)O[C@H]2n1cnc2c(N)ncnc21	28710276	XDAGKCNKVRBFPH-CPOMBGILSA-N	539.388	3.181	0	1	KGAF	
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)cn2C)cn1C	28711785	ZZBTUJCACIMFCQ-UHFFFAOYSA-N	611.703	3.466	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Oc2ccc(OC)cc2)CC1	40423184	UFAFYYRSIXKQEZ-NRFANRHFSA-N	506.603	3.194	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Nc2cccc(N(C)C)c2)CC1	40940238	SFYMDQOJJAQZLA-XMMPIXPASA-N	518.662	3.203	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@@H](O)CN1CC[C@H](NC(=O)c2ccccc2Cl)C1	49745368	ZCKINVIDGUCTHH-VXKWHMMOSA-N	547.077	3.001	0	1	KGAF	
O=C(O)c1cnc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)cn1	72131671	ZAPLNVNDNWHGOV-FQEVSTJZSA-N	649.526	3.168	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	95537881	IEWUBOBGZDOODG-YHQWWFSJSA-N	850.030	3.398	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95541768	YCORHQFIUPALIG-KKDLDRFYSA-N	776.980	3.439	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1	95608732	INGQMIUTDCSMHJ-ZDOJSXRNSA-N	824.980	3.268	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95689227	SKGDHEHUMDACHN-GGUMNFRJSA-N	515.582	3.057	0	1	KGAF	
Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	95702661	FRVQXXAIBKGOFS-DCLXLUIPSA-N	503.665	3.480	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1	95905759	JJBGMGKMBLIRMW-DMTNHVFBSA-N	500.661	3.053	0	1	KGAF	
C[C@H](c1ccccc1)N1CCN(CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CC1	103231230	KMMQVUBCGVVCOJ-OAQYLSRUSA-N	561.658	3.201	0	1	KGAF	
COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1	104487255	JZWUSHPWDTXSJP-IZLXSDGUSA-N	559.663	3.321	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621371	JDCLRNIXIUNFBA-VMPREFPWSA-N	605.688	3.484	0	1	KGAF	
CC[C@@H](COC)Nc1nc(N2CCN(C(=O)Cc3cc(OC)ccc3OC)CC2)nc2cc(OC)c(OC)cc12	105114432	YSKJQOHFUVQQRZ-FQEVSTJZSA-N	553.660	3.392	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc(F)ccc3F)CC2)C1	118804219	OBPSLGZMVKIXGQ-UHFFFAOYSA-N	502.529	3.329	0	1	KGAF	
NC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(-c4ncccc4Cl)c3F)C[C@H]3C[C@H]32)c2cnccc12	143933931	HVVQXQMVVKKIIJ-ZNOIYHFQSA-N	533.951	3.013	0	1	KGAF	
COC(=O)C[C@@H](NC(=O)CNC12C[C@@H]3C[C@@H](C1)CC(NC(=O)[C@@H](CCCCN)NC(=O)OCC1c4ccccc4-c4ccccc41)(C3)C2)C(=O)N[C@H](C(=O)OC)C(C)C	150584581	VOCAMHMGGUIVNV-LEBMSCAESA-N	816.997	3.182	0	1	KGAF	
COC(=O)Nc1ccc(-c2cc([C@H](CC(=O)N3CC[C@@H](O)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1	164458220	OGOVWUWHZHXSFN-XIWYSFPPSA-N	652.499	3.458	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	164880227	QJOGYVNIJZNNKM-URLMMPGGSA-N	688.936	3.365	0	1	KGAF	
Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(OCCO)n1	220739787	FFJPMZAIZAHGTD-UHFFFAOYSA-N	503.481	3.326	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cccc(OC(F)(F)F)c2)(C2CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290117	TUSSPOFJBMEDGB-JUFZNOTOSA-N	646.567	3.100	0	1	KGAF	
COC(=O)c1cc(NC(=O)OC(C)(C)C)cc2[nH]cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12	587303106	ILHSKONPOAMAHY-WLSVVNKVSA-N	734.711	3.252	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(C)c1cccc2c1CCC2	961946314	BOQUZBNDXQIGKZ-WAKHXKBOSA-N	511.622	3.130	0	1	KGAF	
Cc1ccc(S(=O)(=O)NNC2=C[C@@]3(CCC2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc23)cc1	962719290	SXFOZVFTAZIWSJ-RBBKRZOGSA-N	513.513	3.498	0	1	KGAF	
CC(=O)N1[C@H]2CC[C@H]1CN(C(=O)CC1([C@H]3CO[C@H]4CCC[C@H]4N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2	1772581634	YBYCWWWTOAXRLV-KHFRZORUSA-N	536.094	3.043	0	1	KGAF	
CN1C[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)CCC1=O	1857599177	DCFSSBOPGHNCTR-GOSISDBHSA-N	504.537	3.486	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1Cc2c(c(Cc3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCc1ccc(=N)[nH]c1	2356313746	WYZGWMYKYXQYJY-NRUKRWIHSA-N	586.645	3.401	0	1	KGAF	
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]1CC[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12CO	2356420065	NENXDBUIEMAXCI-BTUNBERYSA-N	638.883	3.297	0	1	KGAF	
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	2356539389	MYEJFUXQJGHEQK-ADXQPSFVSA-N	530.658	3.014	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)N3CCN(S(=O)(=O)C(C)C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	2356745271	OORMNJTWJGJKMN-AHKZPQOWSA-N	690.885	3.279	0	1	KGAF	
CN1C(=O)N(C)[C@]2(C1=O)c1[nH]c3ccccc3c1[C@H](O)[C@]1(C(=O)N(C)C(=N)N1C)[C@@H]2c1c[nH]c2cc(Br)ccc12	2356787064	TXOZJCCISCZFLO-QSSSMNPKSA-N	604.465	3.039	0	1	KGAF	
CCC[C@@]1(O)CCO[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)C1	28109871	BAFUJFOZQTUAIK-WPJHEWCLSA-N	576.756	3.141	0	1	KGAF	
CN(C)c1nc(-c2ccc(C(=O)NC3(C(=O)N[C@@H]4C(=O)N[C@H]4Oc4ccccc4)CCCCC3)cc2)cs1	28131457	UPZXBOIYVMPWFW-RDGATRHJSA-N	533.654	3.329	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	28569575	ROOGAFNCGGSPCK-HNXNQENGSA-N	738.927	3.001	0	1	KGAF	
COc1cc(N2CCN(C)CC2)c2nc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(N(C)C)c2c1	28642707	TVVMFPCZWFJVGN-UHFFFAOYSA-N	504.635	3.150	0	1	KGAF	
CCCCc1ccc(CN2CCCC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(C)=O)C2=O)cc1	28756845	OFEHEEJMEFTGOA-UIOOFZCWSA-N	559.600	3.245	0	1	KGAF	
CC[C@@H](C)CNC(=O)[C@@H](C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C(=O)COc1ccccc1)[C@@H](O)C(=O)O)C(C)C	28764269	PSWWSKOMFPZUDY-LURZDMEYSA-N	590.758	3.337	0	1	KGAF	
CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1	29127596	FBDCQORXLIVIPH-PWUSVURUSA-N	564.727	3.341	0	1	KGAF	
NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(N4CCNCC4)ncc3Cl)cc1-2	49746504	FORNJZXFKZFKJC-UHFFFAOYSA-N	572.025	3.176	0	1	KGAF	
O=C(C[C@@H]1CCNC[C@H]1Cc1cc(-c2ccccn2)on1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	50631785	DBKPDLLBLWIVNN-VQTJNVASSA-N	500.603	3.402	0	1	KGAF	biogenic
N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)Cc1ccccc1	72172033	NXSDVVJKXUGRLC-PUPDPRJKSA-N	710.901	3.395	0	1	KGAF	
CCCC[C@H](NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1C)NC(=O)N1CCOCC1)C(=O)c1nc2ccccc2o1	80407507	QCWLJXPELXMIDM-ZEQRLZLVSA-N	584.695	3.019	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1	82199246	FXAZLJSXKLKZEZ-NHCUHLMSSA-N	528.583	3.415	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1	82235561	AFJPWRWPTFRNPP-QGUKFAFCSA-N	506.647	3.116	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC	82236660	AVKHLPOAWKOADK-UNMCSNQZSA-N	525.115	3.109	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1	95603758	CRNISVWSFUFTQR-MSUVVHHUSA-N	556.612	3.336	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc(OC)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95613585	YPGGGVFCGNIIGF-HTKTYBOYSA-N	737.928	3.317	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2	95687253	AKZWMHDEGJRRDW-NXMSCROESA-N	515.582	3.057	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95833280	WEVSNBNXLYPENB-YDHSSHFGSA-N	593.749	3.090	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95845782	ODDCKWVMRJKSCO-VFCRVFHLSA-N	513.595	3.024	0	1	KGAF	
CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2	101679474	WIKACCNWRBUOFC-OZHNOFBVSA-N	579.157	3.067	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2	104459089	HDGYKEYXBRVIHG-GDLZYMKVSA-N	565.734	3.230	0	1	KGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CNC(=O)OCc1ccccc1	104615123	RDRQAXHNKWPJMJ-SXOMAYOGSA-N	555.672	3.431	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1	104630429	YOTYPLRFGJCESZ-NPQPYVQJSA-N	568.667	3.340	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	104645838	IVQLCNNFMNNVDQ-DQEYMECFSA-N	543.686	3.367	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3cc(F)ccc3C)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105110601	YEMNGIAVOGWMEU-OAQYLSRUSA-N	538.624	3.384	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2cccn2C)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169301262	SLZPRMOKYJOQGQ-JKZNWJFHSA-N	856.922	3.074	0	1	KGAF	
c1ccc2nc(CNc3nc4c(N5CCOCC5)ccnn4c3-c3ccc(N4CCNCC4)nc3)ccc2c1	223010138	SCUCFVMNUSJZEJ-UHFFFAOYSA-N	521.629	3.198	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](O)[C@@H]2OC(=O)c1ccccc1	238765084	OHBOUGPDFDVOIW-CAQYPJOUSA-N	652.693	3.429	0	1	KGAF	
OCC12C3[N@](Cc4ccccc4)C4C5(CO)C([N@](Cc6ccccc6)C1C3(CO)[C@H]5c1cccc(O)c1)C4(CO)[C@H]2c1cccc(O)c1	254103432	RBAJUAFCMILNEM-BGZCSKGGSA-N	646.784	3.427	0	1	KGAF	
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)(C(=O)O)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	255214798	HFNGSIBHHMFWQB-GALBHUHASA-N	534.690	3.212	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@]2(O)[C@@H](OC(=O)C(C)C)C3=C4[C@@H](O)C(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]3(C)[C@@H](CC(=O)OC)[C@@]1(C)C[C@@]32O	255280970	XMZGJPBRNKWASO-SQHCDZGASA-N	670.752	3.482	0	1	KGAF	in-vitro
COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3nnnc3C(=O)OCc3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	473096479	ZFLKFBUHBALVCX-ULBKPHCJSA-N	600.584	3.309	0	1	KGAF	
C/C(=C/[C@@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)N(C)C	587281329	DJWVTQXJAMJOFJ-LHDVBIOBSA-N	684.536	3.019	0	1	KGAF	
COc1ccc(C=O)cc1COc1ccccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307549	OBECBBUPLHEGJJ-QPBKTWBUSA-N	686.666	3.037	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC2(CCC4(CCCN4Cc4ccccc4)CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307801	WNHUSHCQHLFCFY-APIZMLHYSA-N	659.732	3.244	0	1	KGAF	
CC[C@]1(CSc2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313887	IRODFHTXZCYCPH-CVIZDBQZSA-N	631.099	3.490	0	1	KGAF	
COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@]2(C3CC3)CC(=O)c3cc(C)cc(N)c3O2)n1	587410357	RCBAFMNUVCYKOE-AREMUKBSSA-N	568.612	3.134	0	1	KGAF	
CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCNCC3)nc21	587726782	KQSLFXGXGGUSNI-RKNYENMMSA-N	534.405	3.118	0	1	KGAF	
CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@@H](C)Cc2ccc(F)c(Br)c21	587843653	JLYRHCFLJPWEGN-WHEQGISXSA-N	525.396	3.116	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12C=C(C)OC(=O)/C2=C\NNc1ccc(Cl)cc1	962046535	RIHAPARUBLEAMV-GZNVPDOUSA-N	630.101	3.188	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@@H](OC(=O)c5ccccc5)[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(OC(C)=O)[C@H]1OC(=O)c1ccccc1)[C@]2(C)O	2356375566	BSWSCSMJOUKQGT-POCDJNHCSA-N	915.898	3.374	0	1	KGAF	
CC[C@H](C)CCCCCC[C@@H]1CC(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1	2356587635	RLVTUVFCUNTCND-HNDAMBSGSA-N	993.298	3.273	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12	95661755	SUQKGVARFDJMIR-ZYLNGJIFSA-N	509.607	3.087	0	3	KGAF	
CCOC(=O)[C@]12CCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)N1CCN(C(=O)c2ccco2)CC1	203455886	SCNBEEAAMHPWNV-JHOBJCJYSA-N	549.624	3.239	0	3	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](C(=O)N2CCOCC2)[C@@H]1c1ccccc1	3927892	VODBBWOBQAWRSZ-JAEIGDNASA-N	654.874	3.282	0	1	KGAF	
C[C@@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@@H](O)c1ccccc1	4500075	GPUQMMIACRMZMK-MEIPAHJSSA-N	529.637	3.183	0	1	KGAF	
CCOC(=O)c1c(N2CCCC2)[nH]c(=O)c(C(c2ccc(N(C)C)cc2)c2c(O)c(C(=O)OCC)c(N3CCCC3)[nH]c2=O)c1O	5544253	PSGLULHFKKMEAR-UHFFFAOYSA-N	635.718	3.274	0	1	KGAF	
O=C(N[C@H](Cc1cnc[nH]1)C(=O)NC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1	26148668	QOVZWOLNSYSRRS-JMKFVVTBSA-N	710.575	3.353	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12	26179457	QWWMADWOWSBTMM-WOEHHYBBSA-N	538.648	3.140	0	1	KGAF	
N=C(N)c1cccc(C(=O)N[C@@H](CC(=O)OC2CCCCC2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1	26748917	GDZVMDRTIMYAIH-VWLOTQADSA-N	591.690	3.288	0	1	KGAF	
CC(=O)N[C@@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N1[C@@H](C(=O)N(C)Cc2ccccc2)C[C@H]2CCCC[C@H]21)[C@@H](C)O	27703842	UKLJHVZDGRSRNQ-TUDFSRCESA-N	643.785	3.033	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(OC)cc1	28097627	KZBOHMKPBIYHSP-VMPREFPWSA-N	647.725	3.161	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc2ncc(/C=C/c3ccccc3)cc2C1=O	95711397	PYTNMJPAALFGKU-VTTBBNGKSA-N	501.587	3.034	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95902198	MRHMXTIRULDPKA-LTOPPJTRSA-N	509.509	3.313	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CCS(=O)(=O)O)CCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1	96270844	WSKJEEVBUUOVRM-KAYWLYCHSA-N	632.823	3.078	0	1	KGAF	
COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC	104487229	KJLJUQJBOHNDEZ-SXOMAYOGSA-N	559.663	3.321	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O	118528001	VNNVSLCPXHGTNE-GAJHUEQPSA-N	535.066	3.422	0	1	KGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@]2(O)[C@@H](OC(=O)C(C)C)[C@@]34O[C@]2(O)[C@]1(C)[C@@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]41	135659901	BMOKIURQDMYBJC-UDDYWHGYSA-N	632.703	3.227	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCOP(=O)(O)O)C(C)C)C(=O)NCc1ccccn1	150540116	JNZVHVKLIVQYNX-OICXXAGPSA-N	996.157	3.184	0	1	KGAF	
O=C1CN(CCCN(Cc2nccc3c4ccccc4n(CC(=O)N4CCOCC4)c23)[C@H]2CCCc3cccnc32)CCN1	200687464	JKOGSJOPSZXTMP-PMERELPUSA-N	595.748	3.145	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](O)C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](O/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3O	238751089	ARGRMSPVIYUNLK-HPARZIBXSA-N	566.647	3.260	0	1	KGAF	
CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5C(=O)O[C@@H]6CO[C@]7(C)OC=C(CC[C@H]54)[C@@H]67)C3)[C@H](O)[C@H]2OC)O[C@@H](C)[C@@H]1O	255209474	FMBUMRDTMFABLR-YXCAZYCUSA-N	664.789	3.123	0	1	KGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@H]4CC[C@@H]5C[C@H](O)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2	255222799	KKQQPVXVNRLUKV-ZJBHRPFVSA-N	564.760	3.228	0	1	KGAF	
C[C@H](CC(=O)CC(C)(C)O)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C	255252298	OFANKZLBFDAFTQ-CTSLBYTDSA-N	618.808	3.076	0	1	KGAF	
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(C6=CC(=O)OC6)=CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O	255272473	UZGHYQNGGUZHSY-WMDFBFGESA-N	532.674	3.030	0	1	KGAF	
C[C@H]1C[C@@H]2[C@@]3(O)[C@H]1OC(=O)/C=C\C=C\[C@H](OC(=O)c1ccccc1)[C@H]1CC[C@H](C[C@@](C)(O)[C@]4(O)[C@H]5O[C@@]6(c7ccccc7)O[C@@H]4[C@H]([C@@H]4O[C@]4(CO)[C@H]3O)[C@]2(O6)[C@@H]5C)[C@@H]1C	263619538	ZDIWBBJUVBDSOV-SWXHJXAZSA-N	814.925	3.305	0	1	KGAF	
CCCC(=O)O[C@H]1CC(C)=C[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](OC(=O)CC)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1OC(C)=O	299808402	JBXMZEVTKGJBHH-JEFMJVATSA-N	650.718	3.281	0	1	KGAF	
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](NS(=O)(=O)c4ccc(C)cc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	299814958	NZZSLJMJOCEENT-HVOCZQLISA-N	861.963	3.022	0	1	KGAF	
COc1ccc(Cl)cc1S(=O)(=O)N(c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2)C(C)C	299855418	FALQUDWKWKZHAU-UHFFFAOYSA-N	550.977	3.214	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O	299857420	CVDUKFSEKHYCQK-SKYWUHBASA-N	740.987	3.232	0	1	KGAF	
O=C(O)CCC[C@@]1(c2ccc(Cl)c(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283870	FLOJLRNRCIPNSS-SFYVGNGQSA-N	677.486	3.353	0	1	KGAF	
Cc1ccc([C@@]2(c3cccc(N)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587296969	DSCAWAIMTIJVFI-NVGCTPTOSA-N	641.673	3.039	0	1	KGAF	
C[C@@H]1CSc2ccc(Br)cc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318118	GHXUJNBINUSLJE-SISZRUARSA-N	673.534	3.296	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OCc4cnc(Cl)s4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318621	IWKSTJIZLQMCKD-CVIZDBQZSA-N	670.092	3.326	0	1	KGAF	
C[C@]1(c2ccc(-c3ccc(C(=O)O)cc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587321863	VAHHBGNGBBVTMQ-KQIFFABSSA-N	656.640	3.177	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCN(C)CC3)nc12	587795500	OYRPIPVZNAIFDO-VFNWGFHPSA-N	500.416	3.280	0	1	KGAF	
CCOC(=O)C[C@]1(c2cnn(C)c2)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962964750	HDDCCGGZCIYIFD-QKCOYHTPSA-N	582.009	3.229	0	1	KGAF	
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=C[C@]4(N[C@H](C(=O)O)Cc5c4cnc4ccccc54)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	963229286	UEFIZFXOIHDBFC-YPHLUBBVSA-N	678.867	3.328	0	1	KGAF	
Cc1c(N2CCN(C)[C@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3	1857572529	XLKQZRUVEDVWLN-MRXNPFEDSA-N	559.088	3.465	0	1	KGAF	
C[C@@H](NC(=O)c1cnn(-c2ccccc2)c1N)c1ccc(C(=O)N[C@@H](CC2CCCCC2)C(N)=O)cc1	1857609104	JDMAKKYOOXRRPK-KOSHJBKYSA-N	502.619	3.500	0	1	KGAF	
COCCOc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1C(=O)c2ccccc2C1=O	1911576116	NEGKGYRBMPXELJ-TZRRMPRUSA-N	520.582	3.325	0	1	KGAF	
CC(C)CCO[C@@H]1[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@]1(O)[C@H](O)CC(C)C	2356293608	OJQABNNCVWXXLT-HBDUOBNSSA-N	658.697	3.218	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]21	2356715916	WNFWWKQIJLMBCL-DXOWKGEBSA-N	631.818	3.370	0	1	KGAF	
CCNCOc1cc(OCCNC)c2c3c1[C@H](O)Nc1cc4c(c(c1-3)CC2)[C@H](O)[C@@H](c1cc(OC)c(O)c(OCCCO)c1)CO4	2356775257	KBDHDERVMQMJPS-TWTPFPNXSA-N	637.730	3.098	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@H]3[C@H](CO)O2)cc1	72122076	WDVMFXWGGYMVKP-NTYBTQPHSA-N	509.603	3.460	0	3	KGAF	
O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)NCCO	72139583	WSDXRSJABXGJPH-DIZDGGSVSA-N	535.616	3.201	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CSCc1ccccc1)C(=O)N2	756085	ZQXJXUWULMXVDG-CLJLJLNGSA-N	538.714	3.164	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)N(CCCc2ccccc2)CC1=O)OCc1ccccc1	13819389	KFSSAMTWPDRZDV-SVBPBHIXSA-N	527.621	3.443	0	1	KGAF	
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(=O)OC)CC2)[C@@H]1c1ccc(F)c(F)c1	27526393	FANFEKCLDFPOHE-RUZDIDTESA-N	585.608	3.187	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccco2)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(C)=O	27656495	FHEIQFBGQDHGKU-ZNEGGYOMSA-N	574.579	3.216	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(C(C)(C)C)cc2)C1=O	28755779	KIFQSOOTOUCFGO-DQEYMECFSA-N	559.600	3.200	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1	28763759	YLZJDTWDUXGNGQ-JQPUVWCXSA-N	667.848	3.332	0	1	KGAF	
CC(C)[C@@]1(C)C(=O)[C@H](C2=CS(=O)(=O)c3c(CN(C)S(C)(=O)=O)cccc32)C(=O)N1CCC(C)(C)C	42921551	OMMHXFGZFCPDKH-CPJSRVTESA-N	524.705	3.085	0	1	KGAF	
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(C(=O)OCC(C)C)c(=O)oc3c2C)OC1(C)C	43241734	INSVMHOWXPAOIM-ZYPUAGOQSA-N	573.595	3.372	0	1	KGAF	
COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)CCN2)c1	49793789	YCZNILRLCNILQB-LVVLYVGBSA-N	684.806	3.030	0	1	KGAF	
CCOC(=O)c1sc(N)nc1-c1ccc(P(=O)(N[C@H](C(=O)OCC)C(C)C)N[C@H](C(=O)OCC)C(C)C)o1	49867319	WROCSSOKHGFTES-ROUUACIJSA-N	572.621	3.335	0	1	KGAF	
CCCS(=O)(=O)[C@@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@](NC(C)=O)([C@H](C)CC)C2=O)C1	82137987	KKMCDUNMVHVGEW-PJLOPEEFSA-N	704.881	3.063	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COCC[C@H]6[C@H]5C)CO4)[C@H](O)[C@H]3O)c2c1O	85511166	GZIMMDUTHKDGCH-XAVOGQLESA-N	694.774	3.420	0	1	KGAF	biogenic,in-vitro
CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1	95546520	MIWDBKYDYWIMMF-KYJUHHDHSA-N	743.745	3.042	0	1	KGAF	
Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2cccc3cnccc23)CCC(N)=O)C(C)C)no1	95552059	BSSCPPKFIJXSFO-WRPCQLPWSA-N	686.741	3.202	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1OC)C[C@H](C)[C@@H](OC)CN(C)C2=O	95681140	QLZPZBLSBLKARK-UNVFRBQDSA-N	513.635	3.286	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O	95699466	AETIMQSMVRGFDE-OHUGHZGNSA-N	530.691	3.491	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@H](C)CO)C2=O	95833454	VLURIVICUIVDNA-KHCICDEESA-N	526.634	3.267	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95837253	VCGJBQKPAYQRQW-GRSOWLQASA-N	636.816	3.066	0	1	KGAF	
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C3=CN(C)C=CC3)C(C)(C)S[C@H]12	100021492	ZXLDMCPUFGBCSR-ZFGGDYGUSA-N	587.054	3.241	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2	104337207	QIPXIBKZTXFUNW-WDYNHAJCSA-N	632.783	3.460	0	1	KGAF	
COc1cc(CNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc(OC)c1OC	104507917	PGOBSLYCTPKCKG-ISKFKSNPSA-N	534.613	3.051	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626735	XZOBCHOGWIKYEZ-NSOVKSMOSA-N	589.689	3.330	0	1	KGAF	
NC(=O)O[C@H](CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1C(F)(F)F	113413056	GCPCDABXSOXIND-SJORKVTESA-N	595.884	3.260	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1	169318081	WYFXWUPYXCJJHI-BXSIDBCJSA-N	771.960	3.436	0	1	KGAF	
COc1ccc2c(c1)OCCCCCCOCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O	198213809	NNLNIEOWTPFSEM-VOFGOOHBSA-N	648.775	3.115	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C)C(=O)C(=O)NC1CCCCC1	204202775	IOKMALQJPVCZFH-VFHOHQAYSA-N	565.715	3.043	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)C(C)(C)O3	238740289	RDXSWFVBIRMSGY-BFAVOTKESA-N	552.620	3.459	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@](C)([C@H](CC2=CC(=O)OC2)OC(C)=O)[C@H]2CCC[C@]3(CO3)[C@]12COC(C)=O	238749639	UFLLETJLCWNADQ-FMLPFCKJSA-N	550.645	3.029	0	1	KGAF	
CC(C)[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	261136421	MDQKYAZAQYFQOX-MYHRABSESA-N	613.800	3.406	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2nc(C)ccc2c1=O)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1	473133134	YBEOMDMMDCTJII-VKGTZQKMSA-N	646.720	3.390	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc3c2)cc1	473151256	OQMJORHQBCCIMA-UHFFFAOYSA-N	614.654	3.417	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc3ccccc3cc2[nH]1	587045403	HELZUKISOQNWIZ-JHFJJOSTSA-N	701.887	3.200	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccccc2-c2cccc(Br)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587285122	GAXZZXOFPPRDPG-NOPWWDKOSA-N	678.488	3.462	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc4ccc(Cl)c(Cl)c4n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289148	CNFKNPUMJUORMJ-ALXNTKRCSA-N	642.444	3.492	0	1	KGAF	
CCCCC[C@]1(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314711	ICPNSUZKAOXRND-NSBDNBHFSA-N	608.640	3.077	0	1	KGAF	
CCCc1sc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Br	587316314	VRPBGPSICKCLTM-KBEWSOKWSA-N	649.512	3.414	0	1	KGAF	
CC(C)(C)OC(=O)Nc1nc(Cl)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587318186	OUMHIRLKMPWGQJ-LPHODFLTSA-N	679.100	3.094	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCSc4ccc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587319884	OMBHGMUOTSCTBP-YXJWJIDTSA-N	659.507	3.050	0	1	KGAF	
C[C@]1(C[C@@H](c2ccccc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320100	NVZKUQQUXLEKFM-MAJVPVPPSA-N	724.715	3.247	0	1	KGAF	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	587585967	ADFMHIKLBPSQST-GJZUVCINSA-N	542.548	3.382	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1	587756240	QKGWLUNSDBJZJA-XHCCPWGMSA-N	611.505	3.483	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc3c(c2)OCO3)CC1	653830073	ANOXHQKPLBUHGB-ATIYNZHBSA-N	544.693	3.071	0	1	KGAF	
CCOC(=O)CCC[C@]1(c2ccccc2CN2CCN(C)CC2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961781696	GMDXGUNXEKYVMC-FOHSLPDOSA-N	683.850	3.103	0	1	KGAF	
COC(=O)C(=O)C[C@]1(C(C)C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963807950	NLNOBKWRFXEIAF-NDEPHWFRSA-N	506.555	3.436	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC)N(C)C1=O	1772654724	LQGFHEULMHASKI-HSWHJCFASA-N	536.717	3.097	0	1	KGAF	
CC(=O)OC[C@]12CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@@H](OC(C)=O)[C@@H](O)[C@H]2[C@@]1(C)CC[C@H](C(C)(C)O)O1	2356330989	TVJIGVYTXZVMBU-UJDVRUNJSA-N	722.913	3.014	0	1	KGAF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(COC2CCCCC2)C(C(=O)O)=C3C1	2356359382	JPNKXCQWPXBAPH-BOSDIAMASA-N	500.684	3.093	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1O	2356389843	JSTDGMUSVYYABL-HWPCEXERSA-N	664.833	3.093	0	1	KGAF	
CCCC(=O)O[C@@H]1C[C@H]2C[C@H](O)CC(=O)O[C@H]([C@H](C)O)C[C@H]3CC(=CC(=O)OC)[C@@H](OC(C)=O)[C@@](O)(O3)C(C)(C)C=C[C@H]3CC(=CC(=O)OC)C[C@@H](C[C@@](O)(O2)C1(C)C)O3	2356565562	COKSHECSBQOSFI-KAUNPJGCSA-N	852.968	3.168	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c([C@@H](C3=CCNC(N)=C3)[C@@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C	2356859798	TYORXQDFPGTLEJ-RELGLDOUSA-N	618.683	3.477	0	1	KGAF	
CC(=O)[C@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]2O)C(C)(C)[C@@H]1CC3	2356874604	YXJLYIQLPDKZAE-DZTCMZBASA-N	614.754	3.429	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1	72105023	SQFHAFIJNNOCTF-CUAXAMRHSA-N	615.709	3.485	0	3	KGAF	
CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	777067	GNFNRMDSMZIUPL-VWNXMTODSA-N	530.735	3.260	0	1	KGAF	
C[C@@]12C(=O)N(CCN3CCOCC3)CC(=O)N1C[C@@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12	2131063	PNYCUUVOINHGDX-KDYSTLNUSA-N	537.458	3.294	0	1	KGAF	biogenic
O=C(OC[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1	14944077	PQWWKDOKHDWZBH-LJQANCHMSA-N	607.593	3.185	0	1	KGAF	
CC(C)[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O	15958155	ICQSMOIRUNOHQP-TYPXCFOJSA-N	502.571	3.040	0	1	KGAF	biogenic
COc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NC2CCCCC2)CN3c2ccccc2)c(OC)c1	16647024	YSLIAROMFAXHFW-UHFFFAOYSA-N	534.657	3.434	0	1	KGAF	
COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)Cc3ccccc3)c2=O)cc1	25410073	PZKQJIZVVLCFIY-UXHICEINSA-N	508.600	3.450	0	1	KGAF	biogenic
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)C1=CCC(=O)N=C1)C2	27323568	UCRBDPQOKDYQKA-XGJRVREISA-N	565.736	3.368	0	1	KGAF	
CC(C)(CC(=O)O)CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	27522938	UIACMMRQPLYYRX-CNZYGJSRSA-N	520.594	3.092	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1	27734012	UCHJCPCIOFYUCC-BLFUYLKOSA-N	546.708	3.126	0	1	KGAF	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1cccc(CO[N+](=O)[O-])c1	27856299	JQGICIAQDGHOMQ-DEKQUFKTSA-N	539.581	3.131	0	1	KGAF	
O=S(=O)(N[C@@H](Cc1ccc([C@H]2CC(O)=NS2(=O)=O)cc1)c1ncc[nH]1)c1cccc(C(F)(F)F)c1	28977363	WHKVCJHBYDWODM-ZWKOTPCHSA-N	528.534	3.422	0	1	KGAF	
O=S(=O)(N[C@H](Cc1ccc([C@@H]2CC(O)=NS2(=O)=O)cc1)C1=NC[C@@H](CCc2ccccc2)N1)c1cccc(F)c1	28977620	LEUYMQLWZMGUTG-ARMFNRFLSA-N	584.695	3.450	0	1	KGAF	
NC(=O)C[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O	49777028	ZWOKPVTWDVTXKJ-SOHUWHGYSA-N	594.580	3.007	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(O)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1	49780785	JNVCERQJFIFZRN-QHCPKHFHSA-N	645.814	3.282	0	1	KGAF	
CC(C)OC(=O)CN1C=C(C(=O)N[C@@H](C)c2ccccc2)[C@@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C1	49807794	RZQUFKGAXOEZNP-AALPPGOASA-N	588.749	3.375	0	1	KGAF	
CCC[C@H](C)OC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O	49850354	LIJYLBAVYQYJLJ-YUXAGFNASA-N	677.689	3.088	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)c3ccco3)C2)c1	82214032	PWIUFQFWNORTEV-YADHBBJMSA-N	524.570	3.430	0	1	KGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1	82236757	AVISXFNDOXPNBM-ZEQRLZLVSA-N	527.065	3.209	0	1	KGAF	
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](NC(=O)c4ccccc4)[C@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95542862	RNAMJRRGAKLJRS-YYXVVQPZSA-N	811.881	3.165	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95568508	DNKUYHDHYPGMDW-DVHCVUMVSA-N	546.624	3.415	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)c2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95809217	YDAWVTVXZRUUDX-JWZKTCGFSA-N	683.832	3.071	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95833738	LCIZMKASZLKPBD-OREGWCPLSA-N	601.747	3.337	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O	95852798	CBULECKJAZQIBE-IMWIBFENSA-N	585.645	3.437	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95853125	ZRKVOTAGVGLVGH-UMQWNRPGSA-N	617.746	3.037	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95857275	BXGPGKFCBHJKLK-GNMOFYLKSA-N	538.670	3.235	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@@H](C)CC	104341338	BBCNIXABYBLYOW-CLLDFNAGSA-N	546.709	3.300	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104348404	UDVOLEUKPPPKKO-SXOMAYOGSA-N	593.725	3.082	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCOc3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626667	FJHXUFYJIJDQCC-VSGBNLITSA-N	545.636	3.149	0	1	KGAF	
CCOC(=O)CN1CCN(c2nc(NCCc3cccc(OC)c3OC)c3cc(OC)c(OC)cc3n2)CC1	105154537	MWZISPIOQRUPLC-UHFFFAOYSA-N	539.633	3.004	0	1	KGAF	
COc1ccc2[nH]c(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cc2c1	150534328	JNSFETXMWXPRFP-VEVNFNBLSA-N	866.973	3.351	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150552361	ZEIRAGBDQDJMBJ-SLCUAFMWSA-N	874.097	3.478	0	1	KGAF	
CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3C[C@@H](O)[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	169341631	IGHZDAOOCHJKBY-SEXJQUHMSA-N	808.019	3.444	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC[C@H](O)CNCCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	169357387	JLVXCWYHQIYPLC-VNRZTJAESA-N	911.184	3.003	0	1	KGAF	
CC(C)(O)CCC(=O)[C@](C)(O)[C@@]1(C)[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]21C	255205756	DIELLGOYKSUKFX-XUFZWRRDSA-N	534.734	3.334	0	1	KGAF	
COC[C@H]1OC(=O)[C@@]12N(C)C(=O)[C@H](C)[C@@]2(O)[C@H](C[C@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C/C=C/c1cnc(C)o1)OC	255272321	UWVACVANDOOIFF-AGGXPYLHSA-N	713.869	3.056	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@H](C(C)=O)[C@@]2(C)[C@@H]1O	299825215	XMNBXDAHYPHWHB-YPKOQSJYSA-N	750.923	3.370	0	1	KGAF	
Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CC(=O)N(C)C	299865573	NWNYWRDIJFONHW-CONSDPRKSA-N	637.847	3.216	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	299876284	FJNMCCLYCQTFEL-FGUUHEIUSA-N	674.861	3.364	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(=O)N8CCN(CCO)CC8)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586911026	JVNXCEHEQUHASF-KDRHSXDMSA-N	724.940	3.218	0	1	KGAF	
Cc1cc(-c2ccc(F)nc2)cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587294166	RWDJHNXZXHTGOP-LMWQPGMKSA-N	631.609	3.147	0	1	KGAF	
CN(c1ccc(F)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)C1CCCC1	587295405	UCSNQPVSXPYDDX-HJSWHDQHSA-N	637.657	3.155	0	1	KGAF	
CCCC[C@]1([C@@H]2CCOC(C)(C)C2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317456	VLXTWBCHDDTOCZ-RLWUKEPLSA-N	614.688	3.030	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O	1772650148	RSQJTUXVARAUPH-CBDSZOPFSA-N	958.222	3.433	0	1	KGAF	
CC(=O)c1ccc(C(=O)N2CCc3sc(C(=O)NC[C@@H](O)CN4CCc5ccccc5C4)cc3C2)cc1	1857601530	JXFAWTZWNJZBCZ-RUZDIDTESA-N	517.651	3.298	0	1	KGAF	
O=C(O)CNC(=O)CNC(=O)CNC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl	1857639961	NBLJTDSIKBMXTM-NDEPHWFRSA-N	719.692	3.030	0	1	KGAF	
CC(C)[C@@H]1NC(=O)C(C)(C)C=Cc2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O	1857746324	XCZDYKRNHKYRTQ-IMVQFDEQSA-N	549.672	3.033	0	1	KGAF	
O=C1CC2(CCN(C(=O)CN3CCN(CCSc4nc(O)c5ccccc5n4)CC3)CC2)Oc2ccccc21	1911571042	HKKWGEHTJZYRCM-UHFFFAOYSA-N	547.681	3.072	0	1	KGAF	
C[C@@H]1C[C@@H]2OCO[C@H]2[C@@H](O[C@H]2CC[C@]3(C(=O)O)[C@H]4CC[C@]56CO[C@]7(COC(=O)C7)[C@@H]5CC[C@@]6(O)[C@@H]4CC[C@@]3(C)C2)O1	2356361960	CAHZENSLIZNTLQ-BTJYNMEXSA-N	576.683	3.173	0	1	KGAF	
CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O[C@H]5[C@@H](CO[C@@H]6OC[C@](O)(CO)[C@@H]6O)O[C@H](O)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C)C(C)C	2356465930	LSWJDDFVSMHBIP-RJZRREGMSA-N	855.116	3.166	0	1	KGAF	
COC(=O)C=C1C[C@H]2C=CC(C)(C)[C@@]3(O)CC4=CC(=O)O[C@@H]4[C@@H](C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@H]4C[C@H](OC(=O)C(C)(C)C)C(C)(C)[C@@](O)(C[C@@H](C1)O2)O4)O3	2356480441	CYISYNAHSIYBII-QUFWCPKMSA-N	792.916	3.234	0	1	KGAF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](OC(C)=O)[C@@H]3O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@@H]4[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)C1(C)C	2356679382	RVLZXAPHPWBNFL-HVYWCBLISA-N	738.956	3.242	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](O)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC)C=C[C@H]1CNCCO	2356739348	STJDIVRCHCHBEE-HSRFDJCESA-N	616.844	3.233	0	1	KGAF	
Nc1ccc(CCOc2ccc(-c3cc(=O)c4c(O)c(O[C@]56CCC[C@@H]5CCCc5c(O)cccc56)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(C[C@@H]6CNCN6)[C@@H](O)[C@H]5O)cc4o3)cc2)[nH]1	2356836022	KWGSSWXRGVWACT-FSLMROBGSA-N	854.910	3.364	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1cccc2ccccc12	61945643	SUQKGVARFDJMIR-FHAGJXEFSA-N	509.607	3.087	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	755897	LARNXNDLKDNPLS-XRKRLSELSA-N	562.711	3.412	0	1	KGAF	
O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1Cc1ccccc1	777393	NBTVYGURTYDYJM-KAYWLYCHSA-N	518.658	3.090	0	1	KGAF	
O=C1N(CCC2CCNCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCC1CCNCC1	14908059	QCFLNAJMYWWHRE-ZRTHHSRSSA-N	548.772	3.448	0	1	KGAF	
Cc1ccc2[nH]c(CN(C)C(=O)c3ccc4c(c3)CN(Cc3ccccc3)C(=O)[C@H](CC(=O)O)N4)nc2n1	26956846	XMPXRHABLSILBF-QHCPKHFHSA-N	512.570	3.336	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4nccc5ccccc45)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	27308772	KNBGGQZOOWDCFX-UHFFFAOYSA-N	608.703	3.484	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1CCC[C@@H]1C(=O)NC(C)(C)C	28760617	NNQLVRVACLOQHS-PDIPVHSCSA-N	630.786	3.354	0	1	KGAF	
COc1cccc(C(=N)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cn(C(=O)NCCCN(C)C)cn4)n(C)c3)n(C)c2)c1	28864377	WLBRQIYIFXUWGY-UHFFFAOYSA-N	588.673	3.020	0	1	KGAF	
CNC(=O)N(C)C(=O)O[C@]1(C)CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C	29393032	ZAKUNERYKHKCJD-JJCRPDGUSA-N	607.708	3.212	0	1	KGAF	
O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(Cl)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088728	JJXLFSXLEHVLEP-FCHUYYIVSA-N	545.042	3.369	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1	38144038	BIYDPEHFARTHSA-LXANVCGNSA-N	621.756	3.017	0	1	KGAF	
CO[C@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3O[C@@]12O	44069950	GKRZHFATSIESKX-VXCHEOLLSA-N	516.631	3.007	0	1	KGAF	in-vitro
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1	66112876	UODVLRWEGIIIKS-TYIXDNFVSA-N	607.580	3.104	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ncc(C(F)(F)F)s3)CC2)(C(C)C)C1	71296083	DFPBFLZCGLADSJ-FOUBCARRSA-N	504.619	3.399	0	1	KGAF	
CCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2c[cH-]cn2)c1	85631449	LMTNTLPLGZVRFW-DAYCUVESSA-N	594.729	3.486	0	1	KGAF	biogenic,in-vitro
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc(OC)cc1	95554004	XBPGDBYKSFVWDM-LHYMKVENSA-N	564.701	3.382	0	1	KGAF	
COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCOCC2)n1	95593053	YVITVABZYDPMHU-UHFFFAOYSA-N	500.559	3.292	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCOCC2)CC1)[C@H]1Cc2ccccc2CN1	95607661	LXDSBPGNRFLTQQ-FIRIVFDPSA-N	602.179	3.263	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O	95733907	AOAVRGNJVMAOBU-IMWIBFENSA-N	516.664	3.101	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC1=O	95754580	WYELLDIHFVYNAJ-RYOMNGFGSA-N	686.854	3.463	0	1	KGAF	
C[C@@H]1CCCCO[C@@H](CN(C)C(=O)c2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95773523	ODNWKNHKBXENDA-XTGAJNFRSA-N	656.806	3.184	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4cnccn4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95836809	YYKVEMQVZHUPPE-MHPIHPPYSA-N	562.627	3.122	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21	95891814	MZLAOYNCCFHIEG-HFTRVMKXSA-N	511.522	3.450	0	1	KGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]2CO3)c1	95893181	RKECGHSSKXUWCJ-DWLFOUALSA-N	535.519	3.397	0	1	KGAF	
CN1CCN(c2cccc(Nc3nc4c(NCc5ccccc5N(C)S(C)(=O)=O)cccn4n3)c2)CC1	96169670	DDQHOFUNXAOJKD-UHFFFAOYSA-N	520.663	3.233	0	1	KGAF	
CC(=O)O[C@@H]1CC(=O)N([C@H]2C[C@@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	100014395	WABPNYOPWPTKTM-PTCCMZDBSA-N	542.698	3.182	0	1	KGAF	
CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(S(C)(=O)=O)CC4)nc3)cc(-c3ccccn3)c2s1	103248737	JMDUFIAKFPSXMZ-UHFFFAOYSA-N	581.680	3.425	0	1	KGAF	
COc1ccc(CCCC(=O)N2CCN(c3nc(N[C@@H]4CCCCNC4=O)c4cc(OC)c(OC)cc4n3)CC2)cc1	105115550	PHFIQPTUFWOCRF-XMMPIXPASA-N	576.698	3.408	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4cc5cccc(OC)c5o4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105127473	VFWPKZDCKBLPSL-QFIPXVFZSA-N	617.707	3.034	0	1	KGAF	
CN1CCN(CC[C@@H](Nc2ncnc3c(C(N)=O)cccc23)c2cccc(NC(=O)c3cc(C4CC4)n[nH]3)c2)CC1	114344326	UIDDBMQHEJVZNK-XMMPIXPASA-N	553.671	3.372	0	1	KGAF	
COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C)c(C)s1	114377149	JEGPJCVGGPRJOW-SFTDATJTSA-N	532.644	3.342	0	1	KGAF	
COC(=O)[C@@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2	169342861	HTIYWRPEJUWDNO-ZQMYSKGWSA-N	515.515	3.192	0	1	KGAF	
C/C=C/[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(OC)c3)[C@H]3[C@](C)(C(=O)[C@H](OC(=O)CC)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@]13OC(C)=O	169370712	QRXHOEHLRAJRNO-RASMGAKISA-N	857.947	3.433	0	1	KGAF	
CC(=O)n1cc(C[C@@H](NC(=O)C[C@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	169728688	NAPRVHFRCLJTHE-AGGMNYPUSA-N	730.866	3.373	0	1	KGAF	
COc1ccc(C(OC[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2n2cc(Cn3cc(I)c(=O)[nH]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1	195508234	NKMNFFRSQATFHI-QAXCHELISA-N	815.625	3.486	0	1	KGAF	
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	253685140	VUNYOZIVPZQAHF-PYBCUPCJSA-N	867.127	3.329	0	1	KGAF	
CC(C)CS(=O)(=O)Nc1ccc(CN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)cc1	299832833	WNMMOJSDGZRBPV-UHFFFAOYSA-N	501.649	3.498	0	1	KGAF	
Nc1cc(Br)ccc1[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282091	LIQLYBAPVFVTQF-HJSWHDQHSA-N	692.515	3.184	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cnccc2-c2cccc(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283033	SCWXQTMXPJKFED-NSBDNBHFSA-N	678.488	3.462	0	1	KGAF	
CC(C)Oc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cl	587287140	VKWJBUIFZZNIOR-WQXFPOCQSA-N	629.058	3.252	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cc[nH]c2)(c2cccc4ccccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587302163	AGUDYQWAORNMEL-SCZJZVEPSA-N	637.641	3.321	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1ccccc1	587308749	UCRSUUDFDWGMQM-BGQHGEOJSA-N	658.656	3.225	0	1	KGAF	
CC1(C)CC[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2[nH]c3ccc(C(=O)O)cc3c21	587309940	RYCCQCTYBBZPOD-HYVOYXBJSA-N	673.671	3.042	0	1	KGAF	
CCc1ccc2c(c1)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)[C@H](c1ccc(OC)c(OC)c1)O2	587316357	QDECJVNRPDDKFV-WWNJTOPMSA-N	742.730	3.074	0	1	KGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@](C)([C@@H](CCC(=O)OC)C(=O)OC)N2C(=O)OC(C)(C)C	962719480	TZJVAMWSPGDFNA-FMLDBKJISA-N	507.555	3.435	0	1	KGAF	
CCC(=O)O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)S(=O)(=O)O	1772634076	XEWZBEDBWLJGAF-IFXCNKOCSA-N	616.133	3.083	0	1	KGAF	
Cc1[nH]c(=N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCC=CCCO2	1857627684	RENCCYNTJOPRRX-UHFFFAOYSA-N	513.602	3.330	0	1	KGAF	
CC=C(CCNC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)[C@H](CO)Cc1ccc(=N)[nH]c1	2356332100	AZKWYPKKTSWLHX-SYZMQTAYSA-N	645.709	3.183	0	1	KGAF	
COC(=O)C[C@H]1[C@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H](O)[C@@]3(C)CO[C@@H]([C@H]4O[C@H]5C[C@@H](C6=C[C@H](O)OC6=O)C(C)=C5[C@]41C)[C@H]23	2356395384	PBDAJSUSMKDVAS-CFFNGIDKSA-N	608.684	3.109	0	1	KGAF	
COc1cc([C@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@H]2COC(C)=O)ccc1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356476151	BVKLRJRBEWRCFB-JBJYSGFLSA-N	774.769	3.442	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)=CC)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)C[C@@H]4C(C)(C)C[C@@]3(C)[C@@]1(C)C[C@H]2O	2356613602	ROAOAOLBVDEIGY-RMPSFAAFSA-N	963.168	3.468	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356639707	AOJOFALXLFIDNA-QOJCPNLVSA-N	597.801	3.174	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356645699	ATHPWFKIPWYJNV-RQDINUAWSA-N	500.684	3.183	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@H](C)OC1=O	2356786822	BCFRTNHKQCXFNX-LYCWUKGISA-N	668.740	3.294	0	1	KGAF	
C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1	13478832	UNBYRFPUUKYJNQ-JRSPHYHYSA-N	510.978	3.273	0	3	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(C)cc4)cc3)[C@@H](CC(C)C)C2=O)nn1	72120638	NCMOYVDKMVFKPR-NDEPHWFRSA-N	569.728	3.463	0	3	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)ccc3NC(=O)[C@@H]2Cc2ccccc2)cc1	756173	IPUKKQBANWYETG-VMPREFPWSA-N	556.663	3.199	0	1	KGAF	
CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1	786893	OTQPCWSXXXRPDT-WUFINQPMSA-N	544.652	3.024	0	1	KGAF	
NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCCCCCn1ccnc1)C(=O)NCCC1CCCCC1	26578333	MWGUXTQFAWWYKY-SVBPBHIXSA-N	562.800	3.181	0	1	KGAF	
COc1ccc(S(=O)(=O)NCC[C@H](N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NOCc2ccccc2)C(=O)O)cc1	27216218	QSTJVEYCHWTPDX-CHQNGUEUSA-N	668.813	3.187	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H](C(=O)N[C@H](CO)C(=O)OCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	28525953	SJOYYCQMZYRYCS-OAKUIGKZSA-N	595.645	3.048	0	1	KGAF	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3C[C@@H]2CC(N)=O)c2ccc(OC)cc2)cc1	28529304	SQHGHHGHNNGODU-HSZRJFAPSA-N	537.638	3.118	0	1	KGAF	
COc1ccc(-c2oc3c(CC=C(C)C)c(OS(C)(=O)=O)cc(O)c3c(=O)c2OS(C)(=O)=O)cc1	43013602	ORIHZSOICYHLQQ-UHFFFAOYSA-N	524.569	3.360	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)cc(-c3ccccc3)n2)CC1	43022741	BKMXMTVDPMXZJQ-SANMLTNESA-N	609.724	3.314	0	1	KGAF	
COC(=O)[C@](C)(O)[C@](O)(C[C@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)O)C1=O)C(=O)OC	44406382	PBGOFPAIXNMCGP-LGTWRFIMSA-N	551.677	3.317	0	1	KGAF	
COC(=O)c1ccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1	49804052	ZMJUWFXCWLDAKQ-PSWJWLENSA-N	662.761	3.145	0	1	KGAF	
CCN1C(=O)c2nc(-c3ccc(C(=O)N4CCOCC4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12	71334625	DOLVTLVQIHKPKO-QHCPKHFHSA-N	563.609	3.420	0	1	KGAF	
COc1cc(-c2nc(N3CCN(C(C)=O)CC3)ncc2C(=O)NCC2CCCCC2)cc(OC)c1OC	82216623	BGXKIXCELLAQPT-UHFFFAOYSA-N	511.623	3.148	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC	82236556	FBXZFJUFEXGXQO-RTWAWAEBSA-N	525.115	3.253	0	1	KGAF	
C[C@@]1(CCc2cccc(O)c2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O	85593567	ZTIDCWZOKHQRMT-INOCPDNRSA-N	506.507	3.384	0	1	KGAF	biogenic,in-vitro
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95862647	VPWIZKHQYUSQSD-HIRWGAFWSA-N	546.624	3.415	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1	95901491	SGAJFFANPLXWDT-TUTLFNSSSA-N	518.607	3.460	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104551200	ATSRJJIBYHLACF-DQEYMECFSA-N	555.672	3.465	0	1	KGAF	
Cc1nc(-c2cc([C@@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c2nc[nH]c2n1	113153737	XWPVKPRAGKQVLD-CYBMUJFWSA-N	544.041	3.280	0	1	KGAF	
C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCN(C)CC2)cc2c(=O)cc(N3CCOCC3)oc12	116737146	FIMLQIXDBRNNBT-KRWDZBQOSA-N	512.557	3.469	0	1	KGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CC(=O)N(C)C)no2)cc1C#N	117404362	GCTSOZZWWYIIEF-NRFANRHFSA-N	509.588	3.057	0	1	KGAF	
COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCCCOc2ccc([C@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)cc2OC)c(OC)c1	150553063	IOGZTCPHASLJMX-XIRKHSHKSA-N	851.017	3.465	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150554932	PJUKZJRPEURTMY-RIKNQPDHSA-N	908.151	3.229	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	162094725	FROKIRQRFMVARI-XWNAXQNHSA-N	650.419	3.476	0	1	KGAF	
CN(C)C[C@H]1C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1	200872861	HWPHVVUPHHIKDA-VFNWGFHPSA-N	514.989	3.461	0	1	KGAF	
CC(C)(Nc1cccc(C(=O)NCC(=O)OCCO)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1	202048892	MXKWVQJXDBWLPO-UHFFFAOYSA-N	564.546	3.286	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCN1C(=O)COc2ccc(C(=O)O)cc21)C(=O)N[C@H](CC1CCCCC1)[C@H](O)CC(=O)NCCCn1ccnc1	206752658	YDUCAOCKDMXEPY-OEPYUYADSA-N	829.996	3.368	0	1	KGAF	
Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cccc(NS(C)(=O)=O)c3)n(-c3ccccc3)c(=O)c12	224358496	LCVQUFNGYSNDJN-KRWDZBQOSA-N	530.614	3.377	0	1	KGAF	
COC1(OC)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1	225344790	QLOHYIUOSHXRRB-IBGZPJMESA-N	517.945	3.272	0	1	KGAF	
COc1cc(OC)c2c(c1)=C(c1ccc3cc4c(c(O)c3c1O)C(=O)C[C@](C)(O)C4)[C@H]1C[C@H](C)O[C@H](C)[C@H]1C=2O	238752348	JPZXJOJPYHMRTB-DBDKFTSASA-N	546.616	3.457	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@H](C(C)C)Nc1nc(cs1)CCC=Cc1ccc3c(c1)CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1	253679405	VPPMILLFIKRBAF-FSFQTIDUSA-N	722.890	3.330	0	1	KGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Br)cc(Br)c1OCc1cn(CC(=O)NCCC(=O)O)nn1	299834543	JRTGRSDCIPHYAV-UHFFFAOYSA-N	713.380	3.334	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	299873617	ABWNARXHYAMVCP-UIUQJESISA-N	625.792	3.115	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3cccnc3)c(=O)cc1[C@H](NC(C)=O)CC2	504790808	PNWXJHYMFPXKMF-GAJHUEQPSA-N	546.624	3.375	0	1	KGAF	biogenic
COc1ccc(-n2cccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cl	587282948	ACZULKOZDVFYFA-PUJFXAHDSA-N	652.052	3.090	0	1	KGAF	
O=C(Oc1c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2cccnc12)c1ccccc1	587302856	RAUJNJXDDAGIHP-YWLHHCJXSA-N	693.661	3.405	0	1	KGAF	
CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)C2)c(C)n1	587661637	QBSDDLUQTMHPEM-IBGZPJMESA-N	523.590	3.469	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)N[C@@H](C)Cc2ccc(F)c(Br)c21)C(C)C	587717053	KKHSSRGZWRGIAW-OXDZWMNASA-N	824.717	3.229	0	1	KGAF	
CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCOCC3)cc2)n(CCCC)c1=O	653835834	CDKYTLOXNOARBY-UHFFFAOYSA-N	524.666	3.213	0	1	KGAF	
CCOC(=O)[C@@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(/C=C/C(=O)OC)c(O)nc2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(C)C	1772597208	UPTFBFOMBVSRJN-NMEVOZNRSA-N	645.602	3.318	0	1	KGAF	
CN1CCN(C[C@H](O)COc2ccc(C3(c4ccc(OC[C@H](O)CN5CCN(C)CC5)cc4)C4CC5CC(C4)CC3C5)cc2)CC1	1857593188	FEZHWTLDPRFKCA-STZYPLIOSA-N	632.890	3.403	0	1	KGAF	
N[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCCCCCCCC(=O)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F	1857609388	GLDPPROKVYYASS-LXMAJKTNSA-N	875.042	3.026	0	1	KGAF	
O=C1O[C@H]([C@@H](O)Cn2cc(CNS(=O)(=O)c3ccc(Cl)cc3F)nn2)C(OCc2ccccc2)=C1OCc1ccccc1	1857615602	KIYRWOXQHACATE-AZGAKELHSA-N	629.066	3.481	0	1	KGAF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C[C@H](OS(=O)(=O)O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356383561	QHSGSLVBZYEUCU-FFIXRCMJSA-N	656.835	3.364	0	1	KGAF	
CC[C@H](C)CCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@H]1Cc2cccc(O)c2C(=O)O1	2356387586	ZVCHVUGBSCBZKK-HVRFTOLTSA-N	730.900	3.083	0	1	KGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)C=C3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356466239	YCYOSVKUIZDMEZ-SIEXHMFASA-N	572.651	3.304	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3[C@@](C)(CO[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)C[C@]43C)[C@H]2C1	2356563968	GSJRSVPSJQJADQ-SKOCLTRUSA-N	650.850	3.001	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)[C@@H]3O	2356637984	NNIHOVDDAZGURH-WBOFHHQESA-N	636.694	3.400	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COC[C@@H]7C[C@@]89CCC[C@@H]8NN[C@@]5(C9)[C@@H]76)CO4)[C@@H](O)[C@@H]3O)c2c1O	2356774418	WYEUZQAIGPRALF-SBGNXAJBSA-N	802.918	3.189	0	1	KGAF	
CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O1	2356811105	BEFYXGMBMJSBNP-HBKIXEAPSA-N	685.907	3.319	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2CCCC3(CCCC3)CC[C@](O)(CC(=O)O)CN[C@]3(C)C[C@H](Cc4cccc(c4)C2)N[C@@H](N)C3)[C@@H](N2CC=NC2)C[C@@H]1O	2356812987	CBVKWSODVDTSBY-IFNCILPPSA-N	711.005	3.078	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H](CCc1cc(OCCO)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)[C@@H]1C[C@@H](CO)CCC[C@H](CCO)C1	2356847404	IZAUHJDNTAECBB-QURDYCBBSA-N	617.760	3.085	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H](Cc2cccc(O)c2)C2=CCNC(N)=C2CC[C@@H](CC2=CN[C@@H](N)C=C2)[C@@]1(C)O3	2356852006	QLZCDLCTEDHEFO-RHKGJMOASA-N	738.838	3.395	0	1	KGAF	
CSCC[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	13746819	DNRDODDEPJXJAX-VABKMULXSA-N	528.675	3.273	0	1	KGAF	
CCN(CC)C[C@@H]1CCCC(=O)OC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1	27203246	MBXIQNNQZWUDGS-QOJCGITLSA-N	702.890	3.404	0	1	KGAF	
C[C@H](N)C(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1	28005166	LMUBVYBHYAXIBH-PPHZAIPVSA-N	510.082	3.043	0	1	KGAF	
CNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@]3(CC(=O)N(C(C)C)C3=O)C2)CC1	43197870	ZCXWIKQRJVBEON-MHZLTWQESA-N	540.690	3.210	0	1	KGAF	
Nc1cccc(Nc2nc(NCCO)nc(Nc3ccc(Nc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)n2)c1	49678925	CHHCZVNGKTXDNP-UHFFFAOYSA-N	596.660	3.004	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82200110	ZGGYVYCUQMVWHX-NHCUHLMSSA-N	514.556	3.372	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1	82214216	UHEQTGGKQNGQTC-AZGAKELHSA-N	504.583	3.183	0	1	KGAF	
Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)c3c[nH]cc3S(=O)(=O)c3ccc(C)cc3)s2)cc1	84654005	ZMBONYMNXMRAHP-UHFFFAOYSA-N	566.708	3.232	0	1	KGAF	
CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N[C@H]12)C(C)C	85564449	IMOPNDYCCIZBPJ-STOWFVKWSA-N	530.581	3.095	0	1	KGAF	
CC(C)(C)OC(=O)NCc1cn([C@@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1	95576277	XZWNABGHXTWXJY-PKTZIBPZSA-N	510.639	3.090	0	1	KGAF	
CC[C@H]1NC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@@H](O2)[C@H](C)[C@@H](O)[C@]1(C)O	95606195	CJOCXZVOPGETPJ-ZOBVCFQISA-N	700.955	3.225	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1	95609733	HCQSWAXEJLAQFZ-WIZSLEGPSA-N	791.007	3.161	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1	95726648	SQOMVNYVTKQJPF-XHNVNVPESA-N	534.650	3.146	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95835244	ZCWKABOOQHCRBT-BSRJHKFKSA-N	611.739	3.229	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)c3cnccn3)cccc2C1=O	95849156	FQYQBMSUJNJETQ-IMWIBFENSA-N	532.601	3.113	0	1	KGAF	
O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccccc2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1	96283569	JDRRUNIVJVAXBH-UHFFFAOYSA-N	518.589	3.105	0	1	KGAF	
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C1=CN(C)C=CC1	100021498	ZXLDMCPUFGBCSR-DPLHUUCSSA-N	587.054	3.241	0	1	KGAF	
OC[C@@H]1O[C@H](Oc2cc(O)cc([C@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O	100824471	ZJIBDVBTKQSZQZ-UTBYVILXSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CN(C(=O)OCC(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103261830	OFMVHBBUOMKBMH-IIIWKTMWSA-N	568.637	3.252	0	1	KGAF	
CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104330420	VPRVAEPWZRDGOU-QPVYNBJUSA-N	550.700	3.431	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC	104492645	IBTHDHONGGKTLP-CLWGZKEUSA-N	538.641	3.332	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)CCc4ccc(F)cc4)C3)nc(NCCCN3CCOCC3)c2cc1OC	105132025	XOWYKSJBARQAQK-HSZRJFAPSA-N	566.678	3.248	0	1	KGAF	
O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3cccc(I)c3)cc2N1	116255979	IVRIHMKFJQECLE-QHCPKHFHSA-N	512.303	3.472	0	1	KGAF	
Cc1nc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)ccc1C(=O)N1C[C@@H]2CC[C@H](C1)N2	118582315	SOBQJDMKGXGEQA-KDURUIRLSA-N	502.623	3.272	0	1	KGAF	
COC[C@@H](Oc1cc(C[C@@H]2C[S@](=O)C[C@H](NCc3cnn(CC(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F	138282824	HRIOTEGBWIQIPA-ZZSUWZICSA-N	564.646	3.047	0	1	KGAF	
COc1ccc(C2=NN(CCCCNC[C@@H](O)c3ccc(O)c(CO)c3)C(=O)[C@H]3CCCC[C@@H]23)cc1OC	169295891	LOLOJUCTWYOWPX-GIFXNVAJSA-N	525.646	3.358	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4cncc(Cl)n4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O)[C@H]2C	169303784	YBXDPJWJWYCJNV-PMEVAAGESA-N	784.436	3.478	0	1	KGAF	
CCC(=O)O[C@@H]1[C@@H](C)C[C@@]2(OC(C)=O)[C@@H]1[C@@H](OC(C)=O)[C@@]13CO[C@@](C)([C@@H]2OC(C)=O)[C@@H]1[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)c1ccccc1)C3=O	169358007	HVQVEQMVCYOICQ-FSZIQKLJSA-N	726.772	3.301	0	1	KGAF	
COC1=CC(=O)N(C(=O)[C@@H](OC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H]1Cc1ccccc1	195514338	LQKSHSFQQRCAFW-IRKLRTDDSA-N	837.072	3.257	0	1	KGAF	
COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(C)o3)[C@H]3CCCS3)c(=O)c2=O)c1O	207333295	HDQNDRCZSVEGSG-RLLQIKCJSA-N	539.610	3.460	0	1	KGAF	
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(F)c(F)cc12	221083538	UXIBQHKZOWEBOT-LYAXWJQESA-N	554.009	3.367	0	1	KGAF	
COc1ccc(C(S[C@@H]2[C@H](O)[C@H](CO)O[C@H]2n2ccc(N)nc2=O)(c2ccccc2)c2ccc(OC)cc2)cc1	254113583	GZRPHSVPZRZRDD-DQFDVREHSA-N	561.660	3.187	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@]2(O)[C@H](OC(=O)C(C)C)[C@@]34O[C@@]2(O)[C@]1(C)[C@@H]3CC[C@]1(C)[C@@H](c2ccoc2)OC(=O)C[C@@H]14	257387679	BMOKIURQDMYBJC-NTUPJNMHSA-N	632.703	3.227	0	1	KGAF	
COc1ccccc1N1CCN(C[C@@H]2COC3(CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)O2)CC1	299837096	POAIEWIIIXKJRN-OAQYLSRUSA-N	522.067	3.067	0	1	KGAF	
O=C1[C@@H](CCO)CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1	299840454	WWJMVAVKLZNBNB-FAMAGXMUSA-N	528.649	3.251	0	1	KGAF	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3N(C(=O)OC(C)(C)C)C[C@@H]12	299855960	BIOAKVAIDYFVDK-SFTDATJTSA-N	523.546	3.290	0	1	KGAF	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	586930922	VVKYELHUHLMSGU-UHFFFAOYSA-N	559.587	3.021	0	1	KGAF	
CN(C)C(=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1	586942266	CDNAUEXRSPVUPX-UHFFFAOYSA-N	530.242	3.311	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(CCN4CCC(C(F)(F)F)CC4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291348	ZUIOTGSHSYCPSW-ZRNVJYDMSA-N	701.691	3.454	0	1	KGAF	
CC(C)(C)OC(=O)N1CCc2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2CC1	587301651	JDEFBTDSVMUABG-MLMWWKFZSA-N	705.757	3.147	0	1	KGAF	
Cc1ccc(-c2nc3ccccn3c2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587301786	KGMDZIOBSHAOSG-LQMZAZKNSA-N	652.656	3.260	0	1	KGAF	
CC(C)(C)c1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309146	AZIHDWUFEJQCOW-PMZIPTTOSA-N	592.641	3.109	0	1	KGAF	
O=C(c1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1)C1CCCC1	587311861	WXUKZSSWZXQQAY-CECDCOQBSA-N	618.635	3.010	0	1	KGAF	
O=C1c2ccc(O)cc2O[C@]2(C(c3ccc(O)cc3)=COc3c2ccc(O)c3[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1c1ccc(F)cc1	587360744	PJHLBVGKZRDOFY-XIXABLHHSA-N	644.604	3.145	0	1	KGAF	
COC(=O)C(=O)C[C@]1(c2ccc(N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587595124	OTWGQMAPARTSED-UFHPHHKVSA-N	503.507	3.218	0	1	KGAF	
CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772657411	PNRQCMLYDMWOEN-UHFFFAOYSA-N	558.977	3.310	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)CC=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	1857626614	CTUIAQJBULVHFS-TVTWNFEKSA-N	767.824	3.390	0	1	KGAF	
N[C@H](CCC(=O)N[C@H](CS[C@@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C[C@@H]1C(=O)OC2=C13)C(=O)N[C@@H](O)C(=O)O)C(=O)O	2356297526	VQWMGESNTDRWLJ-SYRBAFEASA-N	722.861	3.130	0	1	KGAF	
CCCCOC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]34C)C2(C)C)[C@@H](O)[C@H](O[C@@H](OCC(=O)OC)C(=O)O)[C@H]1O	2356454688	SZEQSAPRFOQTFH-HZKPLBHBSA-N	997.182	3.292	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(COC(C)=O)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](OC(C)=O)[C@]13O)[C@H](C)C[C@@H]1[C@H]2[C@]1(C)COC(C)=O	2356535507	BVBVELMMBLAIFI-ADKVFCAPSA-N	572.651	3.017	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@H]2O)[C@H](CCn2ccnc2)Cc2cc(O)ccc2-4)ccc1O	2356587129	ZHZHKHKMAXYRPG-BQIFPOFBSA-N	574.630	3.469	0	1	KGAF	
OCC=C1CN2CC[C@@]34c5ccccc5N5[C@H]6O[C@@H]([C@H]([C@@H]1C[C@H]23)[C@@H]54)N1c2ccccc2[C@@]23CCN4CC(=CCO)[C@H](C[C@@H]42)[C@@H]6[C@@H]13	2356616664	BZSILKZMIXWISN-BCYLKGKVSA-N	602.779	3.221	0	1	KGAF	
CCOC(=O)C1(C(=O)OCC)Cc2c([nH]c3ccccc23)[C@]2(N1)C(=O)N(C)c1ccc(Br)cc12	203473197	GLOQTHNWKSACLI-VWLOTQADSA-N	526.387	3.161	0	3	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@]5(C)O[C@@H]5C)[C@@]5(C)C[C@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@]14O2	299872560	BUVRFGBECZFCRL-OWKHFMMQSA-N	844.904	3.345	0	3	KGAF	in-vitro
O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccccc1	777392	NBTVYGURTYDYJM-RRPNLBNLSA-N	518.658	3.090	0	1	KGAF	
C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1	4416884	FZWAELUJCCSRLC-CAVYSCNFSA-N	502.611	3.491	0	1	KGAF	
O=C(NC(=O)N1CCN(C(=O)CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)CC1)Nc1cccc2ccccc12	26504352	IQSHNKNWNQVLDJ-UHFFFAOYSA-N	569.496	3.354	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1	26577401	XNJFBFWLEUICER-GOTSBHOMSA-N	567.639	3.185	0	1	KGAF	
COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@]2(CCCN(Cc3n[nH]c(=O)[nH]3)[C@@H]2c2ccccc2)C1	26655544	LSRPAIIWDVLKSE-CFRFINDLSA-N	556.549	3.381	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C	27203470	XJHMCPFZQMVQJB-BUGQMNOXSA-N	735.008	3.113	0	1	KGAF	
COP(=O)(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC	27621758	WIPHPCNULLJMBS-PUHABZHSSA-N	657.705	3.147	0	1	KGAF	
CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)NCc2ccccc2)c1=O)C(=O)C(F)(F)F	28252366	CQZXZGBXPBCKAA-QHCPKHFHSA-N	564.586	3.234	0	1	KGAF	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc2cc([C@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)cc(O)c(=O)c2c(O)c1O)c1cc(O)c(O)c(O)c1	33963964	AATSUYYYTHJRJO-XSJNISHHSA-N	716.604	3.195	0	1	KGAF	biogenic
Cc1cn([C@H]2C=C[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	43409205	LBODADFUSMWQAZ-GBICJOBRSA-N	541.497	3.224	0	1	KGAF	
Cc1ccccc1CNC(=O)[C@H]1N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)CSC1(C)C	49766709	MYOYYYLRVOMBEC-QEGGNFSNSA-N	541.714	3.252	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1	49792812	IRKUINTWROWXJM-QRCURLSBSA-N	519.642	3.122	0	1	KGAF	
CCN(CC)C(=O)[C@H]1CCCN(c2nc(NCCCN3CCCC3=O)c3cc(OC)c(OC)cc3n2)C1	82131917	IBMQFXAOQOHOAR-IBGZPJMESA-N	512.655	3.156	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN	82236861	HGNPBDYSCQVJMZ-RPWUZVMVSA-N	536.117	3.019	0	1	KGAF	
CC[C@]1(OC(C)=O)[C@H](O)C[C@H](O)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5cccc(c5)CCCOC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O4)[C@@H]21)C3(C)C	95611196	WCGWEFDGUWVHHC-MMYOHEMASA-N	829.937	3.024	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1cncnc1	95701101	CGOCMQHCURDBDJ-WZOHSFFVSA-N	500.665	3.335	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccncc2)O3)cc1	95862463	MUKJFPBMZZWRIE-CZBREUMFSA-N	568.696	3.243	0	1	KGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95898890	JTCZGLOUSBJUER-YVHKJVDXSA-N	553.530	3.337	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NC4CCCCC4)O[C@@H](CO)[C@H]2O3)c1	95902134	MPXYHEQTTLDTMZ-BQLGRQSHSA-N	530.643	3.329	0	1	KGAF	
CCN(CC)c1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1	96273509	SDRNIMLNYYTUKR-NRFANRHFSA-N	562.693	3.200	0	1	KGAF	
CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C	104380149	DTBDCEDZWUFCAO-BDFGNOQBSA-N	544.693	3.220	0	1	KGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)N3CCCNCC3)co2)cc1	104943953	LWRCKGMHKYYWHX-XMMPIXPASA-N	545.706	3.048	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)CCc3ccc(F)cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105113079	NIJPZQAVIDTOPA-JOCHJYFZSA-N	552.651	3.394	0	1	KGAF	
COc1cnc(-n2ccc(CO)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12	116496345	XBKQPKOPBFNCPZ-UHFFFAOYSA-N	508.538	3.079	0	1	KGAF	
C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O	150547947	DKFVQZBJYIGRJV-XXFYTOHFSA-N	876.027	3.401	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(NC(=O)OC(C)(C)C)[C@@H]1O)Oc1ccccc1)C(=O)OCCC(C)(C)C	150605314	XMDVHFGFOLEYGT-XLTSGTDASA-N	668.681	3.240	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC1=O)C(=O)O	162442091	LBEAIJKBGKZKLR-DDYUMTONSA-N	861.054	3.109	0	1	KGAF	
NCCN(CCO)CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	163604394	ZEKPXLSJLWDDPM-HSZRJFAPSA-N	632.558	3.491	0	1	KGAF	
CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccc(O)cc2)N(CC2CCCC2)C(=O)C1=O	169311272	YDWPLDCELAEATF-VWPRMMSESA-N	673.855	3.073	0	1	KGAF	
CN1C[C@@]2(C)CN(C(=O)c3ccc(Nc4ncc5cc(C(=O)N(C)C)n(C6CCCC6)c5n4)nc3)C[C@@](C)(C1)C2O	199155364	NOQXAFAVXPNLLW-LHWHBECUSA-N	560.703	3.162	0	1	KGAF	
O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)Cc1ncon1	206592144	NTEOUQVCSIWQFE-NVVBAYIOSA-N	575.011	3.473	0	1	KGAF	
CCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)[C@H](CC(=O)O)c1ccc(Cl)cc1	207213162	PQTNFSYWNKZSBK-OAQYLSRUSA-N	515.994	3.326	0	1	KGAF	
CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2c1[C@@H](C)CN2	221671205	XPYMQDYHMXEKFH-INIZCTEOSA-N	525.635	3.246	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	253930079	WOVSJGHVUPQNQC-FDHJYSTISA-N	807.931	3.156	0	1	KGAF	
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	255260612	QDYPTQWAAOGCJD-COACFLOISA-N	867.083	3.012	0	1	KGAF	
CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCC(O)CC4)CC3)n2)[C@H](C)C1	261161086	QWMRHTSYBNPHKO-GMKZXUHWSA-N	559.715	3.432	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	299878528	JFNVAGHTXMYWQH-WIISTDCWSA-N	540.657	3.435	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(Cl)c(Cl)cnc2[nH]1	587041283	XUAZVCOKMSFADJ-WSMBLCCSSA-N	514.483	3.277	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(CCC(F)(F)F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291264	NZHBYUVMODUNEH-VYXARDAWSA-N	618.557	3.132	0	1	KGAF	
COc1cccc([C@@]2(c3coc4ccc(O)cc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587314808	IWMHYDZHLRAGCF-ITMWZBJBSA-N	684.650	3.300	0	1	KGAF	
COc1ncc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1C	587318232	PFOGNVAVBMCUCO-UIMVMFDBSA-N	649.674	3.078	0	1	KGAF	
CCc1ccc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587318624	SDTCCHSSDSHTCQ-BIUVMLSKSA-N	632.687	3.464	0	1	KGAF	
Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O	587575031	ABMWPUBVHRFCSM-VZQCEVJWSA-N	770.836	3.135	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	587841086	PIUQOGOCNNSYBC-DMZKTXOQSA-N	508.413	3.493	0	1	KGAF	
CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962660359	HDSJBEHMBUBQAE-VMPREFPWSA-N	551.665	3.315	0	1	KGAF	
CN1CCN(Cc2ccc(-c3cn4c5c3=CNC(=NCCCCCC[C@H](O)CCCCC4)N=5)cc2)CC1	1772588704	GKTJDVXAUIHAML-SANMLTNESA-N	504.723	3.105	0	1	KGAF	
C[C@@H](C(=O)NC1CCOCC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1	1772631489	VTGFGVLOWDICSB-DYESRHJHSA-N	519.042	3.336	0	1	KGAF	
CN(C)NC1=NC[C@H](Cc2c(F)cccc2C(F)(F)F)C(=O)N(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1	1857636991	CCGHXAISHSDSFR-SFHVURJKSA-N	559.568	3.349	0	1	KGAF	
O=C(CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1)NCCOCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1911571479	FFBYSKPSTCKKSY-NOCHOARKSA-N	843.921	3.040	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H](O)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)[C@@]3(C)CC[C@@]23C[C@@]32CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@H]12	2356309707	GFHBLGWGHPKCJU-XZVCHULESA-N	666.893	3.310	0	1	KGAF	
COc1ccc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@@H]3CO)cc2OC)cc1OC	2356337698	ABIOAIYWIAGXDZ-BJPINVTDSA-N	600.661	3.337	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O)[C@@H](CC(=O)O)Cc1cc[nH]c(=N)c1	2356342971	HJOBAQYBXWCCHH-UMTONENWSA-N	712.841	3.125	0	1	KGAF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@](O)(COC2CCCCC2)C(C(=O)O)=C3C1	2356359385	JPNKXCQWPXBAPH-RRSBYEAKSA-N	500.684	3.093	0	1	KGAF	
CO[C@H](C[C@H](C)[C@H](O)C=CC=CCNC(=O)C(C)(C)[C@H](O)C(C)=CC=CC=CCc1cnc(C)o1)[C@]1(O)[C@H](C)C(=O)N(C)[C@]12C(=O)O[C@H]2C	2356411892	AIFNQWJNODEFQR-FKNDPPDCSA-N	683.843	3.125	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356665396	FVNFFLRFGDISJF-KKTNMMJCSA-N	557.695	3.321	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccoc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O	2356706491	HQLOFLBDTWVMDC-LURGPJDBSA-N	671.839	3.180	0	1	KGAF	
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)O	2356713673	OSCBZJPKCSNMKE-DSUXHZLJSA-N	569.655	3.281	0	1	KGAF	
CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)N1CCN(C(=O)c2ccco2)CC1	203464990	GUBOEWMGUBJZOY-QCBOHVIISA-N	650.729	3.305	0	3	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCSCC2)C(C)C)ccc1OC	14967568	ZLNLLXMJYGLSPC-DNZIZEQUSA-N	553.810	3.195	0	1	KGAF	
COc1ccc2c(C)c(CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)c3ccccc3)c(=O)oc2c1C	15959632	FVMFAHOQBBJOKK-ZEQRLZLVSA-N	508.571	3.434	0	1	KGAF	biogenic
CC[C@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NCCCc1ccccc1	26388760	VNQCCUAWMCKSAK-OHPBSSHSSA-N	683.894	3.264	0	1	KGAF	
COc1cccc([C@H]2O[C@H](CC(=O)NCCC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC	27524180	PILXQRRCKWZQCO-ZJSXRUAMSA-N	549.020	3.178	0	1	KGAF	in-vitro
CC(C)[C@H](C(=O)O)N(C)C(=O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](C(=O)O)C(C)C)OCc1ccccc1	27627334	GJPVONFLVJBXNU-JQPIIJRMSA-N	600.709	3.043	0	1	KGAF	
CCCCN(CCCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1	28968622	SORSKESEAHGMMJ-WUFINQPMSA-N	547.762	3.495	0	1	KGAF	
CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=N)N)CC2)c(C(C)C)c1	34689229	KLEBFXRZYSRXSC-SANMLTNESA-N	583.803	3.268	0	1	KGAF	
Cc1ccc(S(=O)(=O)NCCN(CCNC(=O)Nc2ccc(Cl)cc2)CCNS(=O)(=O)c2ccc(C)cc2)cc1	44405401	DFGWBQQCKJSPFJ-UHFFFAOYSA-N	608.186	3.337	0	1	KGAF	
CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4nnn(CC)c4n3)cc2)cc1	45339233	ZXGQCEYIWIQYRV-UHFFFAOYSA-N	515.578	3.139	0	1	KGAF	
CO[C@@H](C(=O)N[C@H]1CC[C@@H](C(=O)OCCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C	70463002	WKYUOBCNOYWECQ-VYADYZHTSA-N	598.822	3.360	0	1	KGAF	
CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O	82167008	UYRVDHLIUGXYMR-XYXUZSOXSA-N	505.059	3.468	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236495	XDHYUHCEHWBPRJ-KWTBFXGESA-N	518.658	3.432	0	1	KGAF	
Cc1cccc(CNC(=O)N2CCC(N3CCC[C@H](C(=O)N4CCN(c5ccccn5)CC4)C3)CC2)c1	89454797	JHXKAHQUSPQFQE-VWLOTQADSA-N	504.679	3.125	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95699986	MYPQCVXZDQHXKL-NOMHHCBYSA-N	574.721	3.452	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95818789	LBSHWJURJCXAHO-SEXOINJZSA-N	540.661	3.226	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95821652	XZPJZQRXIJDAIW-LZJCXSABSA-N	599.710	3.405	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95832849	ZMMDKPDQHKDHMZ-FONBTEPMSA-N	649.763	3.105	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)C2=O	95834036	WJSZKGKLGIRMKW-CEYNDMKZSA-N	526.634	3.297	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C	95868043	KKVJUEGXFMGVMZ-JLHGSKIFSA-N	543.583	3.337	0	1	KGAF	
COc1ccc(CC(=O)NCCNC(=O)C2(NC(=O)c3ccc(C(F)(F)F)nc3)CCN(Cc3ccccc3)CC2)cc1OC	96921956	ZIKSYAODNSWNLO-UHFFFAOYSA-N	627.664	3.357	0	1	KGAF	
COC(=O)/C=C\[C@@]12COC(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	103582979	DJFLHRMMRIDIKR-CCCCPBMQSA-N	586.634	3.455	0	1	KGAF	biogenic,in-vitro
CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2	104446167	LYOKOCYFUJBBKB-PMERELPUSA-N	575.754	3.307	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	104453404	VJUIRYYDRRZJCK-CDZUIXILSA-N	647.817	3.387	0	1	KGAF	
CCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Br)cc1	145246469	ZWTAXWXITAZUQP-UHFFFAOYSA-N	553.439	3.209	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@]3(C)[C@@H]5[C@@H](O)C[C@H]4C2(C)C)[C@H](O)[C@H](O)[C@H]1O	255251669	ODTTULMJKJGJMN-RMUBQUPQSA-N	638.883	3.128	0	1	KGAF	
C[C@H]1CC[C@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C(=O)O)/C=C\C=C\C=C\C=C\C=C\C=C\C(=O)OC1	255261720	QVKYKUBVHVQMPF-KJZOVYGGSA-N	562.700	3.143	0	1	KGAF	
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O)C[C@]34C)[C@@]2(C)CO)[C@H](O)[C@@H](O)[C@@H]1O	255275814	WHNZFHPZVSSPNC-PXNIFYFQSA-N	678.860	3.182	0	1	KGAF	
CCN1C[C@@]2(COC(=O)c3ccc(N4C(=O)C[C@H](C)C4=O)cc3)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](OC)[C@H]32)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2OC(=O)c1ccccc1	263638684	WMFKHWGJHAYWLJ-PGTCVVLKSA-N	772.892	3.246	0	1	KGAF	
COc1ccc(CCCC(=O)N[C@H]2CCN(c3nc(N[C@H]4CCCCNC4=O)c4cc(OC)c(OC)cc4n3)C2)cc1	299887392	YTTOWOLSLBRKES-URXFXBBRSA-N	576.698	3.454	0	1	KGAF	
O=C(c1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1)N1CCN(CCO)CC1	587001651	OTXJVRQZECBOOO-RJRFIUFISA-N	513.392	3.017	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Cl)ccc2OCc2cccnc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286081	PMDNSBPPXFROMG-HJSWHDQHSA-N	664.063	3.265	0	1	KGAF	
Cc1ccc(-c2ccccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1	587316172	QAVYEWWOHLXDKT-NSBDNBHFSA-N	602.592	3.206	0	1	KGAF	
Cc1sc2ccccc2c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587319744	NSZMANPBOZSLEB-GFTVCAINSA-N	592.622	3.160	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H]1Oc1ccc(O)n1-c1cnc2cc(Br)ccc2c1	587940198	NHKPZCNVJQXERE-VFFGQJHTSA-N	616.325	3.076	0	1	KGAF	
COCCCN1CCc2ccc(OC)cc2[C@]12CC(=O)N(c1cccc(C(F)(F)F)c1)N=C2C(N)=O	961318157	FSGJKBUAJNYWFO-DEOSSOPVSA-N	504.509	3.082	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(-c2c(CCc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1	1772590024	GAZVVLJOQPSZNU-UHFFFAOYSA-N	556.648	3.391	0	1	KGAF	
CO[C@@H](C)CN1C(=O)c2c3c(c(O)c(=O)n2[C@]12CC[C@H]1C[C@@H]12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772645973	DBVDNZRKBVBRKB-DNOKNJMESA-N	515.969	3.118	0	1	KGAF	
C/C(=C/C=C\C=C\[C@H](C)C(=O)O)NC(=O)C[C@H](O)/C(C)=C\C=C\C=C(C)\C=C\C=C/CCCNC(=O)[C@H](CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857534836	BQBUUZRTJGMUFE-XYHUPFJJSA-N	744.923	3.279	0	1	KGAF	
CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCCCCCCCCNC1=O	1857555669	GPIQLEFFPFORMQ-DPZBCOQUSA-N	503.684	3.342	0	1	KGAF	
CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC=O)cn4C)cn3C)cn2C)nc1C(=O)NCCCN(C)C	1857617426	WWYUYRBRIOXUHU-UHFFFAOYSA-N	664.793	3.289	0	1	KGAF	
CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@H]1[C@@H]3OC(=O)c1ccc(OC)cc1)[C@@]13[C@@H]4[C@H]2[C@H](OC)[C@@H]1[C@](COC)(CN4CC)[C@@H](O)C[C@H]3OC	2356537075	XKMWQDYDSIXWDE-KRQTZZDFSA-N	629.791	3.044	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@@H]2[C@@](C)([C@@H](O)C[C@H]3OC(C)=O)[C@@H]2C[C@H](O)O[C@@H]3C[C@H](C4=CCOC4=O)C(C)=C3[C@]12C	2356568677	OVOJZOGJIHRBMM-WDJLGUDISA-N	600.705	3.151	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H](C2)[C@H](O)C[C@@]24CC[C@H](C5=CC(=O)OC5)[C@@](C)(CC[C@H]23)C4=O)O[C@@H](C)[C@H]1O	2356571415	QPZMHMQJFSIUJO-IPXLYUHQSA-N	532.674	3.318	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)CC)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356639708	AOJOFALXLFIDNA-XQQVZHGUSA-N	597.801	3.174	0	1	KGAF	
COc1ccc(-c2ccc(CN3[C@H](CC(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1OC	72135014	VPNRBDHTRDIDQQ-HHHXNRCGSA-N	627.764	3.314	0	3	KGAF	
CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC	26747507	TZAPOJSPYZNJDT-FKBYEOEOSA-N	504.672	3.074	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(COCn3c(Cc4ccccc4)c(C(C)C)c(=O)[nH]c3=O)ccc21	29127687	GBBDSZZVRIWIMW-UHFFFAOYSA-N	503.555	3.458	0	1	KGAF	
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@@]321	86046102	ZIKZPLSIAVHITA-NKLFJUCWSA-N	532.586	3.210	0	1	KGAF	in-man
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95775971	DMUNWDRJYSJGNH-BXOOBUKZSA-N	633.764	3.405	0	1	KGAF	
CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95855121	UGHRLCJQQBYBPV-VLECTGLKSA-N	512.651	3.349	0	1	KGAF	
O[C@@](CN1CCN(CCCSc2nnc(-c3ccccc3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F	103237416	HAJGFQWXBKCKHG-SANMLTNESA-N	541.628	3.294	0	1	KGAF	
COc1ccc(CN2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1	148029717	AOVPSLDKJXGZHY-UHFFFAOYSA-N	519.631	3.325	0	1	KGAF	
NC(=O)C(F)(F)CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149173097	ATPGZRKICBQLSQ-UHFFFAOYSA-N	600.598	3.189	0	1	KGAF	
CC[C@H](CC(=O)O)N(C(=O)C(=O)O)c1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1	150571500	FSLOOOOENSTQRF-FYYLOGMGSA-N	673.716	3.261	0	1	KGAF	
CN(C)S(=O)(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1ccc(CF)cc1	166604809	UOZRQNLEZYPISD-QEIWAGNOSA-N	502.656	3.274	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NCCC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O	169366644	YWNFSSLUXRHEJU-ZMJRTYMJSA-N	805.104	3.221	0	1	KGAF	
COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1	169770222	QNISEZCVXPRNND-YCIWYIMOSA-N	564.727	3.211	0	1	KGAF	
COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@@H](O)[C@@H](C(=O)NOCC2CC2)[C@@H]3c2ccccc2)cc1	195520224	VTPOYRYYQYJPIX-ZTOPHSFLSA-N	547.604	3.420	0	1	KGAF	
CCOc1ccc(C[C@@H](NS(=O)(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1	206300361	TYAFGBNTZJXKOW-AJQTZOPKSA-N	614.768	3.478	0	1	KGAF	
Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccnc(N2CCO[C@H](CNC(=O)CO)C2)c1	225958165	OZOULXXAHRUJJL-OAQYLSRUSA-N	529.519	3.037	0	1	KGAF	
CC[C@](C)(O)C(=O)N[C@H]1CCCN1C(=O)[C@H]1[C@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@H]2O	238733596	AISWAKZPXBFYDF-VIEZTYSKSA-N	646.737	3.188	0	1	KGAF	
CC(=O)Nc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OCc3ccccc3)[C@@H]2NC(C)=O)cc1	238759879	BRRLZBJNADMRRF-ONBQWJCTSA-N	534.609	3.417	0	1	KGAF	
C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@H]3CC[C@H]2COC3)cc1)C(F)(F)F	261193302	ZZNLIFRVTDBYJU-QXUYBEEESA-N	545.649	3.261	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	299879601	KYRKQDLVLJXEBO-MPFGFTFXSA-N	575.662	3.348	0	1	KGAF	
CC(=O)OCC[C@]1(C)CC[C@@]2(O1)[C@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@H]1[C@@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]12C	473130709	LJJAQHAGUJRDBC-BZQYOABPSA-N	540.650	3.107	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](n2ccc3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	473153358	AWPAEWPKGWAAJX-LJIWZZOESA-N	586.538	3.446	0	1	KGAF	
O=C(O)CC[C@@]1(c2ccccc2)CCCC[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318721	KYBKLUDLDXDUNF-NWGZKGOVSA-N	662.688	3.012	0	1	KGAF	
CCOC(=O)N1CCN(C[C@@]2(c3ccc(S(C)(=O)=O)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	587608969	UBRCWXWAKUPYOR-SVEHJYQDSA-N	566.632	3.427	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC	587759792	MWOFIHGCEMVWEI-RZFZLAGVSA-N	547.381	3.240	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3CCC(C(N)=O)CC3)nc12	587798896	XIZNUVPZOBTTDO-QKKBWIMNSA-N	528.426	3.230	0	1	KGAF	
O=c1nc(O)c(F)cn1[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)(NCc2ccccc2)OCc2cccc(F)c2)O1	653875555	XAIAHHJSODZSNY-FESXGPQGSA-N	523.429	3.007	0	1	KGAF	
Cc1cccc(CO[P@](=O)(NCc2ccccc2)OC[C@H]2O[C@@H](n3cc(F)c(O)nc3=O)C[C@@H]2O)c1	653887499	IVTLNJLXSVQLAS-VOTWIEJMSA-N	519.466	3.176	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12c1ccccc1N(C)S(=O)(=O)c1cc(Cl)ccc12	961952310	PVAWFRNJXQJRCP-CUQOEXLPSA-N	659.164	3.462	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O	1772651044	OUNKXHZNGYZMNG-IZBQCXFTSA-N	882.804	3.333	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2C=CCNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O	1857627697	DBCWMJXIDHBLSB-DEQMQSMYSA-N	536.692	3.480	0	1	KGAF	
CC(C)C[C@@H]1NCCOc2ccccc2C=CCNC(=O)[C@H](CC(C)C)NC(=O)C2(CCCC2)NC1=O	1857627951	ICQQZBNNXWKEJT-ZEQRLZLVSA-N	512.695	3.173	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@@H]2OCCN[C@H]2c2ccc(Cl)cc2Cl)cc1F	1857641223	FWOFOQXHCXPWFC-IRXDYDNUSA-N	523.370	3.412	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@H](O)[C@@H]3O)OC3(CCCCC3)[C@@H]21	2356350038	SWJNCEPFCJNOKE-OMMADYRGSA-N	801.846	3.298	0	1	KGAF	
COC(=O)[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)C[C@H](O)[C@@]3(C(=O)OC)CC[C@@]21CO	2356689171	ZXXFQNXMLBUIHM-AZOSGOIWSA-N	562.744	3.389	0	1	KGAF	
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](OC=O)C(C)(C)[C@H]3[C@H](O)C[C@@]12C	2356754335	WWGXDFBQKKJFNA-JVNJFADRSA-N	666.893	3.476	0	1	KGAF	
CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1	66128493	DYBMILPWWAHEDQ-GQJUXMMVSA-N	639.757	3.165	0	3	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	66166138	HTHMUEIVNNEIFG-PDSXEYIOSA-N	590.621	3.113	0	3	KGAF	
C[C@@H](NC(=O)c1cc(COC[C@@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1	14960447	KWOISCWHVUWIQV-NGOKVRLYSA-N	543.661	3.162	0	1	KGAF	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)[C@@H]1C[C@H]31	25980877	VLSLCAFEPIBHBX-CYRMBFQRSA-N	509.594	3.216	0	1	KGAF	
CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(CCc3ccsc3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	29560254	KZFOHIONSNPBFS-ATAZIPLOSA-N	662.919	3.102	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3CC[C@H](C(=O)O)C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	40980190	YYXRTQKTSABROA-XZOAIXRZSA-N	516.023	3.047	0	1	KGAF	
O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CN1CCCC1	42803781	LSUOAEBJTSMGRB-IBGZPJMESA-N	587.020	3.264	0	1	KGAF	
COc1cc2c(O[C@@H]3OC[C@@H](OC)[C@@H](OC)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	49744913	FCOQWUOWHWHTJP-FHRUSDGBSA-N	540.521	3.049	0	1	KGAF	
CC[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	49817562	JKJPXTKWSRPGFZ-QVPFTJSCSA-N	599.773	3.066	0	1	KGAF	
COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C(=O)N5)cn3C)cn2C)cn1C	49942238	MIPBBJCWYROOGE-VWLOTQADSA-N	728.763	3.356	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(F)cc1)C(=O)c1ccccc1	82196652	UMVAKAUZCNROTQ-SVBPBHIXSA-N	517.601	3.443	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1	95541458	QLYDPNJBQLKSJW-WQBWHMICSA-N	738.760	3.181	0	1	KGAF	
CCCCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2	101054044	IVMICFCLQFAKKA-UHFFFAOYSA-N	547.659	3.060	0	1	KGAF	
O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4cncnc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1	101506812	IQOVNKMHCGJTLQ-IBGGVINMSA-N	568.600	3.308	0	1	KGAF	
CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	169373451	YCZAEBFSTKVRIP-ZELXVDJASA-N	580.803	3.153	0	1	KGAF	
COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](NC(C)C)c4ccc(F)c(C#N)c4)CC3)nc2c(F)c1OC	210869431	AJYBJOXNPYCEOC-HXUWFJFHSA-N	539.587	3.157	0	1	KGAF	
NCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1	224025657	SXHHMUXNDMYRNI-DQEYMECFSA-N	533.673	3.164	0	1	KGAF	
CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)[C@@H](C)[C@H](c4ccccc4)C3=O)CC[C@H](OC)[C@@]34[C@H]2[C@H](OC)[C@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC	253697794	CWUXIRDQYHRHHP-VABMBOMHSA-N	758.909	3.429	0	1	KGAF	
CN(CCNCc1cn(CCC(=O)Nc2ccccn2)nn1)CCNc1ccnc2cc(Cl)ccc12	299864949	SHDHLEBXVAGFCZ-UHFFFAOYSA-N	508.030	3.037	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(C(F)(F)F)ncc4[nH]3)cccc12	586938887	ZEJQVQLBCDUKKU-OAHLLOKOSA-N	506.510	3.091	0	1	KGAF	
Cc1c(Br)cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c1C	586956135	WDJTUYJGAAZLKN-UHFFFAOYSA-N	512.474	3.255	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@@H](COc2ncc(Br)cc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1	587287390	UKTMBRUPMNYTOJ-ORPRDEDUSA-N	801.640	3.431	0	1	KGAF	
COC(=O)C[C@@H]1C(=O)N(CC(F)(F)F)C=C[C@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12	963182791	PLUTUQBEPVKCOP-QAMHXRKUSA-N	514.806	3.251	0	1	KGAF	
COC(=O)[C@H](NC(=O)O[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)S(=O)(=O)O)C(C)C	1772628532	DIKVAMQWTBWXRN-XULSNMAVSA-N	717.238	3.054	0	1	KGAF	
COc1cc(Nc2nc(C3=CCN(C(=O)N4CCCCC4)CC3)nc(N3CCOCC3)n2)cc(OC)c1OC	1772652804	SYQCVVLWIRUHOX-UHFFFAOYSA-N	539.637	3.173	0	1	KGAF	
O[C@](Cc1cn(CCOCc2ccc(Br)cc2)nn1)(Cn1cncn1)c1ccc(F)cc1F	1857551982	HUHABRBCARCNQS-JOCHJYFZSA-N	519.350	3.258	0	1	KGAF	
CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)[C@H](NC(=O)c3cccc(Cl)c3)C3CCCCC3)CC2)C1=O	1911583661	BUIWZGNMNJUICS-HHHXNRCGSA-N	580.129	3.432	0	1	KGAF	
COc1cc(C=C(C[C@@H]2c3cc(CCO)ccc3CC[C@@H]2CO)C(=O)O[C@@H]2[C@H](OC(=O)CC[C@@H]3C[C@H](C)CC[C@@H]3CCO)[C@H](O)[C@H]3O[C@@]2(O)C=C[C@H]3NC[C@H](C)O)ccc1O	2356352596	XANMSKXEUCNDKW-QNGUVQRWSA-N	852.031	3.443	0	1	KGAF	
CC(C)=CC[C@@H](O)[C@@H](C)[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356458349	LRONDGZWCVNLRJ-AIUFACFFSA-N	578.787	3.073	0	1	KGAF	
CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]1[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]12C	2356602850	NPFWBFIZSVVMRR-HIUVYVAGSA-N	540.650	3.107	0	1	KGAF	
Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@H](C)O[C@@H]2C=C1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)C4(CC4)N[C@H]32)n2c1nc1ccccc1c2=O	2356629495	HPHYQZNMDQIWSH-PJUXFPQBSA-N	705.724	3.176	0	1	KGAF	
N[C@@H]1CC[C@@H]2C[C@H]3CC[C@H]([C@@H]4c5cc(O)c(O[C@]6(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)cc5N(C(=O)C=Cc5ccc(O)c([C@@H]6C[C@H](CO)[C@@H](CNc7ccc[nH]7)c7[nH]cnc76)c5)[C@H]4C(=O)O)[C@@]12c1ccccc13	2356756349	UYAYQCJQFIDLPL-ITISWSQLSA-N	989.092	3.157	0	1	KGAF	
C[C@@H](CCC(=O)N[C@H](CCC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356820508	FLXKZFGVFOVEJM-CSUGCVSXSA-N	520.711	3.228	0	1	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)(C)C)O[C@@H]2C	199747857	FRRSARZUNIOLJG-JVGLITIGSA-N	565.711	3.383	0	3	KGAF	
CC(C)Oc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)CC1	26282728	ZEGBQBDRCBJTSW-XMMPIXPASA-N	560.626	3.326	0	1	KGAF	
N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1	26833218	FVLGQHJQXSNNFU-MUUNZHRXSA-N	541.677	3.362	0	1	KGAF	
NCc1ccc(Cl)cc1[C@H](CO)NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-]	28521138	FYLJTQNKAOOGHV-SFHVURJKSA-N	526.371	3.077	0	1	KGAF	
Cc1cccc(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)c1C(=O)NC(C)(C)C	28771067	BYNQLXFNTVDTRO-OIFRRMEBSA-N	623.754	3.376	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(c4ccccc4)CC3)cc2)C(=O)O)cc1	28978609	GAMPPXBDIFOQMZ-VMPREFPWSA-N	576.719	3.287	0	1	KGAF	
CS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NS(=O)(=O)c3ccccc3)C2=O)c(F)c1	29126038	GLZXNDRAYAIRHI-OAQYLSRUSA-N	502.589	3.370	0	1	KGAF	
CC(=O)OCCOc1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2	29412298	YMQODRGSNYOWMG-UHFFFAOYSA-N	543.963	3.422	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C	34802543	PXJWGKDQRNBYKI-HUHPYHTRSA-N	622.829	3.452	0	1	KGAF	in-vivo
CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2N)CC1	36184868	WPPDGWMXKWIRFC-UHFFFAOYSA-N	524.672	3.499	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2[C@@H]1C	38143856	CLZXUPFAWZANJB-MOEUIFKZSA-N	648.834	3.413	0	1	KGAF	
CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC[C@@](C)(O)C(C)(C)O1)C(C)(C)[C@H]2C3	40698391	AQPOLCZANFJXCT-DBQACOAFSA-N	509.647	3.063	0	1	KGAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)C12CC3CC(CC(C3)C1)C2	42921437	PLVSCVBHDAXZAN-HXBPVTPUSA-N	528.653	3.330	0	1	KGAF	
C[C@H]1c2ccccc2CN(C(=O)[C@H](N)Cc2ccc(O)cc2)[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	49765394	FHYMFNMJTKMYQF-RHJFVJIRSA-N	648.760	3.316	0	1	KGAF	
COc1ccc2c(c1)c(CCNc1ncnc3c1ncn3[C@@H]1O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]1O)cn2Cc1cc(C)ccc1C	49785338	AYSFKOAVPQTZML-KCIBBDPESA-N	611.703	3.007	0	1	KGAF	
COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nc(Nc2ccsc2C(N)=O)c2cc[nH]c2n1	73296057	BDOARDSSTXIEQY-UHFFFAOYSA-N	625.781	3.160	0	1	KGAF	
CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1	78219181	UXIGZRQVLGFTOU-AEZBWTHASA-N	630.852	3.096	0	1	KGAF	
Cc1ncsc1CCn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	82205388	MYUGYUKHPBKXRG-NRFANRHFSA-N	516.627	3.021	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236651	WDPPQEJFZLZMCJ-HARLFGEKSA-N	535.110	3.029	0	1	KGAF	
COc1ccc(C2=NN(CCCCNC[C@H](O)c3ccc(O)c(CO)c3)C(=O)[C@@H]3CCCC[C@@H]23)cc1OC	95589987	LOLOJUCTWYOWPX-OYRHQHFDSA-N	525.646	3.358	0	1	KGAF	
Cc1nc(C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)sc1C	95594267	ZWHYRYQLLXZDJK-QORCZRPOSA-N	613.781	3.436	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95599960	DNKUYHDHYPGMDW-ASHZAFPQSA-N	546.624	3.415	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1	95609986	WYFXWUPYXCJJHI-IIUUHNFXSA-N	771.960	3.436	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95808061	KXHVQXLYWFXFER-CJYOKPGZSA-N	609.749	3.245	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2c(NS(C)(=O)=O)cccc2C1=O	95809550	KXHVQXLYWFXFER-PHVLTXCSSA-N	609.749	3.245	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ccc(NC(=O)CCCN(C)C)cc2CC1=O	95846823	VRZZGEOAGSCQKF-BUEREQSYSA-N	571.694	3.419	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95848800	PQISFPUWRZWONM-ISCCLHIJSA-N	587.720	3.028	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95854244	SAZGMMZFLXOKSB-DVHCVUMVSA-N	546.624	3.384	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95857479	ZZJXJNRFUIXODW-YPCDYVTLSA-N	585.748	3.399	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2	104338964	DWLHALBLKGTDBF-AGILITTLSA-N	592.803	3.499	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCC	104613411	OHIJTBRAQIVOOA-SKBVVQJISA-N	562.600	3.167	0	1	KGAF	
COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc4[nH]nnc4c3)nc(NCCCN3CCCC3=O)c2cc1OC	105138652	QJAYCIBYGBYWND-UHFFFAOYSA-N	575.674	3.211	0	1	KGAF	
CC(=O)N1CC(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)C1	114978711	NPBHNODLATYLSX-RUZDIDTESA-N	518.079	3.178	0	1	KGAF	
O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3cccc(I)c3)cc2N1	116255983	IVRIHMKFJQECLE-HSZRJFAPSA-N	512.303	3.472	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](C(=O)O)c2cccc(Cl)c2)c2ccccc21	148162389	AJHKMZGEDBFFOL-CCKFTAQKSA-N	501.902	3.108	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc(O)c(CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C	150342156	BOYVBTQTUISOKQ-KOSLULIRSA-N	869.036	3.415	0	1	KGAF	in-vivo
Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1	150560165	KDEFIBQAYWZDCJ-YUAXJFSXSA-N	671.795	3.402	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@@H]1NC2(CCOCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F	169700243	GUSHNQAWPAYFDT-ZQIDGUAPSA-N	577.484	3.076	0	1	KGAF	
COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4[C@H](O)CO[C@@H]5C=CC=C[C@H]54)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1	253861630	CTTOSOFVQNHZFT-CWIGADFUSA-N	782.861	3.242	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)C1	254200423	QMYRWKWZINECMT-DXXALPQUSA-N	641.547	3.320	0	1	KGAF	
CC1=C(C)[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	255214221	GWYQGWNTTYSJEW-WAZFAAFDSA-N	632.835	3.383	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@H]4[C@]5(C)C[C@@H](OC(C)=O)[C@H]([C@@](C)(O)C(C)=O)[C@@]5(C)CC(=O)[C@]43C)C(C)(C)C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	255219505	IHESUMLWQXVXSX-UCPKYONHSA-N	818.910	3.300	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c1	299875009	CHYUFMXCNGPGQU-DSYNPFFXSA-N	510.631	3.356	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)c(Cl)cc2[nH]1	587045091	DSYDNJFOWOHIDI-VWYPKUQYSA-N	720.717	3.354	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(Cl)cc2)(c2ccc4c(c2)OCO4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285834	OELVKMXBMUTCAD-ZWQRWEADSA-N	677.058	3.222	0	1	KGAF	
CCOc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1CN1CCCCC1	587301412	HSYAJBQXSPUJNF-ITMWZBJBSA-N	677.747	3.196	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	587408789	OHFKNRGHNFFTDQ-XPLORPHASA-N	741.702	3.102	0	1	KGAF	
NNc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)C2)cc1	587662361	YXARQUIZWYZHAU-GOSISDBHSA-N	521.574	3.229	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccc(O)cn1	587846198	UGIGMBWEONLFDL-LKEWYZSESA-N	561.433	3.108	0	1	KGAF	
CCCCCOc1ccc([C@@]2(CCC(=O)OCC)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963225918	VXQALGTZYQXSGN-LXWOLXCRSA-N	508.619	3.324	0	1	KGAF	
CC(C)CCC[C@H](C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@H](O)[C@H]1O	2356317032	KZQSNLOWAMYXBN-VMXOHDQRSA-N	599.677	3.249	0	1	KGAF	
CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@]2(CCc3c(OC)c(O)c(OCCc4ccccc4)c(O)c3C(=O)OC2)[C@H](O)[C@H](O)[C@H]1O	2356350585	FPDQLJHXZYYPOK-AXRIRMPWSA-N	826.897	3.103	0	1	KGAF	
C[C@H]([C@H]1C[C@H](O)C(C)(C)O1)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35CC[C@@]12C	2356426193	ZCLRRHPKFWIDME-SESJZMFKSA-N	636.867	3.146	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C(=O)O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(=CC[C@@H]4[C@@H]5CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]2C1	2356494416	CTLYMQQDJPZXAD-VRUJYDDPSA-N	634.807	3.167	0	1	KGAF	
CCCCCC=CCC=CC=CC=C[C@H](SC[C@H](NC(=O)CC[C@@H](NC)C(=O)O)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O	2356511607	FPLBRCJNODNRQZ-ZJSPYRCASA-N	639.812	3.038	0	1	KGAF	
CC[C@H](O)[C@H](C)[C@H](O)[C@H](O)C[C@H](C)CCC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C=C[C@H]1C	2356633264	SBGNYXQODXFQJL-SBMCKUFASA-N	556.737	3.200	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccc(F)cc34)C[C@H]12	2356765930	YUDJVAREOIEPMZ-DQHYPEPGSA-N	682.756	3.189	0	1	KGAF	
COC(=O)[C@@]1(Cc2ccc3c(c2)C[C@@H](OC(C)=O)C(C)(C)O3)OC(=O)C(O)=C1c1ccc(OC(C)=O)cc1	2356786403	AQBHBPBJANNJKW-DFHRPNOPSA-N	524.522	3.238	0	1	KGAF	
O=S1(=O)c2ccc(Br)cc2OC[C@@H](Cc2ccccc2)N1Cc1cn(CCC2OCCCO2)nn1	96020699	YWRZTNBXUZZPFS-OAQYLSRUSA-N	563.474	3.388	0	3	KGAF	
CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	776523	NRQUJSXBWJXKFG-XMMPIXPASA-N	526.703	3.366	0	1	KGAF	
CC[C@@H](C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C1=O	26569914	YLERTPVDPYZKJN-MOBIUZRASA-N	644.817	3.122	0	1	KGAF	
CCCCCC(=O)NCC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28015805	TWDXDBXTMJQLRD-RPBOFIJWSA-N	576.650	3.430	0	1	KGAF	
O=C(N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)OCc1cccnc1)C(=O)O)OCc1ccccc1	29344005	JXTHEDOCVZQXKB-VWNXMTODSA-N	517.538	3.243	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(OC)CC3)n2)CC1	49678113	REWAHFWHGFJCML-VWLOTQADSA-N	624.739	3.193	0	1	KGAF	
Cc1c(O)cccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C	49744953	HCHKMJHVFGFLOR-SAAIGDAKSA-N	591.730	3.413	0	1	KGAF	
CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5[C@H]6CC[C@@H]5COC6)n4)cc3)cc2)CC1	64540779	VKMJNPLKASJKMJ-MKPDMIMOSA-N	585.713	3.139	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)OCc1ccccc1	82208290	KTFPGPULCXXKSU-PVHODMMVSA-N	537.657	3.329	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	82236676	QCEQRQBPMOKQOY-VPHKFGTKSA-N	527.065	3.209	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[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]2OC(=O)O[C@]12C	95542538	RDPJHBHYTOFPKV-MRGLOUHFSA-N	720.857	3.231	0	1	KGAF	
O=C(O)Cn1cc(-c2ccncc2)cc(NC(=O)[C@H](Cc2ccccc2)NC2(c3ccccn3)CC2)c1=O	95557109	HMKFDOZNUOXRMB-QHCPKHFHSA-N	509.566	3.219	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2	95681134	AXFWPVHCXUAJJS-WYEJZRMESA-N	501.599	3.417	0	1	KGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)O3)cc1	95702586	AYJZFOXVHHOHQX-ISJBWFOZSA-N	502.615	3.373	0	1	KGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95726673	NZHPTOYOWBWCFV-UZINWLIJSA-N	502.615	3.373	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1	95781964	SNIGNKPVDZVDAT-HFZPWKHCSA-N	645.800	3.274	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95846636	FKANFRXLPYFSCC-IZVMNLJQSA-N	617.746	3.037	0	1	KGAF	
CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1	95898898	ZQAIRSWGSLNDJM-DRSNIGMVSA-N	553.530	3.337	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@H]34)C5=O)C2)[C@H]1O	95910059	SWTJRDUVJNXNMX-OQYUIEKNSA-N	532.674	3.318	0	1	KGAF	biogenic,in-vitro
COc1ccccc1/C=C1\CN(CCN2CCOCC2)CC2=C1NC(=S)N[C@H]2c1ccccc1OC	96282913	FIYQCXGGSVRMQS-WRINRREJSA-N	506.672	3.208	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)c2ccccc2OC12CCOCC2	96285024	PXBQMHIHZVFKSD-HFJWLAOPSA-N	547.608	3.114	0	1	KGAF	in-vitro
CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	104446056	PAVWYMNDXQVXCK-GDLZYMKVSA-N	590.769	3.100	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	104542905	VWUDGEHUBYHSEX-RPBOFIJWSA-N	541.645	3.075	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548379	HKZUTRHRQRVPHB-HJOGWXRNSA-N	560.692	3.215	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)[C@H](O)c3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104613285	YDPPZGPZROZRNG-CLFWOEFHSA-N	559.663	3.192	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc(n2)[C@H](CC(=O)O)NC(=O)c2csc1n2	142957641	SWMDBTHOKJGFQB-ZZTKVPBPSA-N	546.631	3.163	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccn3)c3ccccc3)C(C)=C1C2(C)C	169315089	ZMUZCIZBMNLWDP-JKZNWJFHSA-N	854.906	3.131	0	1	KGAF	
CC(=O)N1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1	225136183	ILQVKCYLMVUFPY-AWEZNQCLSA-N	508.629	3.134	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]4(C)[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	255268928	STXDSCYYKKEUSA-MSZOOXPESA-N	797.036	3.352	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(=O)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1	299818373	MGQKWUIVTHXXKG-QSZBDMDLSA-N	620.699	3.014	0	1	KGAF	
COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCCO2	299855296	DJWVYXYXJFWWQZ-UHFFFAOYSA-N	554.002	3.281	0	1	KGAF	
NCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O	299865465	TXVUROLPUDSHNS-IRUKTGRDSA-N	790.957	3.250	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	299876271	FINFDPDQNLHAAA-MKKUMYSQSA-N	539.673	3.055	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	299886433	XEMPOLHLKCSTSP-MXSCXNJPSA-N	685.844	3.132	0	1	KGAF	
Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3nc(O)c(C)cc23)c1	473096833	BTTCKSLDCMBUAH-DNQXCXABSA-N	525.675	3.340	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OC)c(Cl)c2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)cc1	584905554	FLSRFZYWTGMNQK-RQPPUJIYSA-N	627.156	3.464	0	1	KGAF	in-vitro
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	586956475	LFAUWJSZMFRTMC-UHFFFAOYSA-N	554.650	3.011	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cccc(Br)c2)(c2ccc4c(c2)OCCO4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281705	IPCKGMSZJLGSMT-VBCOLLMZSA-N	735.536	3.373	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Oc4nccc(C(F)(F)F)n4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288490	INNNFIYBHMRCSL-JKMOPHCZSA-N	684.576	3.238	0	1	KGAF	
CCCCc1nc2cccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2o1	587302686	FYBNPASYWUWDMQ-CFNYOTBBSA-N	633.650	3.295	0	1	KGAF	
CC[C@H](C)c1ccc(OC)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587307395	MNMIXANCUJCVRL-PWJVLQGKSA-N	608.640	3.159	0	1	KGAF	
Cc1ccc2ccccc2c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312313	MKRMLJPJLRYTKZ-NOPWWDKOSA-N	586.593	3.099	0	1	KGAF	
C[C@H](C(=O)O)c1ccc2c(c1)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1O2	587315789	OLIDLBGUKOFTLS-IILHSEOVSA-N	684.650	3.134	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)[C@@H](O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccco4)c4ccccc4)C[C@@H]([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	653767657	VIWNXXBLTZYKCT-TUGMORQDSA-N	787.859	3.435	0	1	KGAF	
CCOC(=O)c1cn(C[C@]2(c3ccccc3)NCCc3ccc(C(=O)N(C)C)cc32)c(C(=O)OCC)n1	962923742	JROPNIBSLFFPHC-MUUNZHRXSA-N	504.587	3.028	0	1	KGAF	
O=C1C[C@H](c2ccc(F)cc2)C[C@]2(c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)[C@H]1[C@H]1NCCc2ccccc21	963201465	GQBZTXROEGDQJE-JXEQCMSYSA-N	553.638	3.152	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34[C@@H]3NCCc4ccc(O)cc43)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	963352619	MOIQGZOPNPNCPW-ZNBBEPHDSA-N	523.670	3.292	0	1	KGAF	
COC(=O)[C@H]1C[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CN1	1772598250	MTRVVVZWNCZPGY-JJEOQYAHSA-N	512.969	3.205	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCN(S(C)(=O)=O)CC2	1772609750	GQYKSKANNOJUJD-UZTOHYMASA-N	659.603	3.423	0	1	KGAF	
CC[C@](C)(O)c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)N3CCN(C(C)=O)CC3)C2)cc1	1772636704	VRLOOORJGKTZDY-SVBPBHIXSA-N	531.650	3.102	0	1	KGAF	
c1ccc2nc(Cc3nc4c(N5CCOCC5)ccnn4c3-c3ccc(N4CCNCC4)nc3)ccc2c1	1857585964	BAGYXTZKUJKQAR-UHFFFAOYSA-N	506.614	3.177	0	1	KGAF	
C[C@H](CO)N=c1[nH]c(=N[C@H]2CC[C@@H](NC(=O)NC3(CO)CCCC3)CC2)c2cc(-c3cccc(F)c3)ccc2[nH]1	1857647738	RMGPQXNQAAUOOB-FOVJLYNBSA-N	550.679	3.400	0	1	KGAF	
COC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccc(OC)c(Cl)c1)NC(=O)C=CC[C@@H]1O[C@H](c2ccccc2)[C@@H](O)[C@@H]1C	2356316302	UDONTJXRCICYGH-FYPKGTQASA-N	573.086	3.385	0	1	KGAF	
CC=CC=CC=CC(=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	2356348820	HEUHNOASXJOXKQ-PWUWWETHSA-N	626.703	3.334	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C1)C1=CC[C@@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]1(C)C[C@H]2O	2356380926	VUBCDVLKKVVOTB-YZLCGREQSA-N	634.851	3.463	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@@]4(C)[C@H]5CC=C6[C@@H](CC[C@]7(C(=O)O)CCC(C)(C)C[C@H]67)[C@@]5(C)CC[C@@H]4[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	2356438361	CHJQTNXEPROGGR-UGYWIAFGSA-N	736.940	3.131	0	1	KGAF	
CCOC[C@@]1(O)C[C@@H](CC(=O)O)O[C@@H](C=CC(C)=CC[C@@H]2O[C@H](C)[C@H](NC(=O)C=C[C@H](C)OC(C)=O)C[C@@H]2C)C1	2356592869	NKLPZQAWQLQCMZ-SLNRAJBGSA-N	565.704	3.475	0	1	KGAF	
CC[C@H](O)[C@H](C)[C@H](O)[C@H](O)C[C@H](C)CCC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@@H](OC(C)=O)C=C[C@@H]1C	2356633263	SBGNYXQODXFQJL-OJJQIIHNSA-N	556.737	3.200	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@@]6(CO[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)CCC(C)(C)C[C@H]56)[C@@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@H](O)[C@@H]1O	2356725569	PCYYTJAINXNLDQ-IOGVKWQKSA-N	736.984	3.427	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C4CCCC4)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)([C@H](O)CO)[C@@H]5CC[C@@]43C)[C@H]2C1	2356736840	TZBFFJUTKWTVCK-JPELRNKBSA-N	720.941	3.144	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)O)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C	2356839025	MFLOERPGEKLIJM-AUYGJXNGSA-N	677.887	3.319	0	1	KGAF	
Cc1ccccc1-c1ccc(CN2[C@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1	72135932	IBVWFMPVPHIFRN-MUUNZHRXSA-N	567.712	3.215	0	3	KGAF	
Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(N(C(=O)CC(=O)O)C4CCCC4)CC3)ccc21	3981984	FXSYQODCNXHQNQ-UHFFFAOYSA-N	501.587	3.043	0	1	KGAF	
COc1ccc(OC[C@@H](O)CN2CCN([C@H](CNC(=O)c3ccc(F)cc3)c3ccccc3)CC2)cc1	26165268	XWQSINYMRRJYBS-LBNVMWSVSA-N	507.606	3.363	0	1	KGAF	
COc1ccc(OC[C@@H](O)CN2CCN([C@@H](CNC(=O)c3ccccc3OC)c3ccccc3)CC2)cc1	26168128	LTJWHBFHFPCPBT-CUBQBAPOSA-N	519.642	3.232	0	1	KGAF	
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)c(Br)cc(Br)c3nc2-1	26580030	PICPSKWVHZMYTK-HXUWFJFHSA-N	521.165	3.187	0	1	KGAF	
CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCC(=O)O)[C@]5(CCC[C@@H](C)O5)NC(=[N+]34)N2)O1	27091366	HDIDGZKWWBCVAY-PKTRJVRISA-O	518.675	3.414	0	1	KGAF	
CCC[C@]1(O)CCO[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)C1	28102456	BAFUJFOZQTUAIK-CIXDGQAGSA-N	576.756	3.141	0	1	KGAF	
CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O	28455907	AQMZQDJVQGMOQG-SLFFLAALSA-N	545.612	3.082	0	1	KGAF	
CC(=O)N1CCN(C(=O)c2cc(N)cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1	36184860	MCNYWWZQBPAKSM-UHFFFAOYSA-N	524.672	3.499	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1	38144025	BIYDPEHFARTHSA-DITALETJSA-N	621.756	3.017	0	1	KGAF	
COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1COC(C)=O)[C@@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2	49695003	FHVJGMXAQMTCSW-MNPDLOSFSA-N	515.559	3.001	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2nnc(-c3ccccc3)o2)cc1	49780107	WPHBFMWAIDEFLD-HRNNMHKYSA-N	668.817	3.163	0	1	KGAF	
COc1cc(N2CCN(C(=O)[C@@H](C)N)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	72178164	RBHXOMJETACHEF-MRXNPFEDSA-N	506.998	3.193	0	1	KGAF	
CN(C)CCCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82086116	HYEXLCRUTOUCPA-JOCHJYFZSA-N	509.559	3.271	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)c1cc(Cc2ccc(O)cc2)cc(NC(=O)[C@@H](N)C(C)C)c1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	95615693	UPEOODADRHGIFQ-OGAWKEOBSA-N	836.991	3.303	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95688932	VGEAOMRMXWKHAS-WZOHSFFVSA-N	546.690	3.411	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(-c4ccccc4OC)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95702830	MOOILSLJAKDWQE-CZBREUMFSA-N	604.747	3.460	0	1	KGAF	
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95731662	HHBQEZHNSWTNJC-WOVHNISZSA-N	510.660	3.353	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95774338	XMJORTYFQKAEEV-SWYRRKHMSA-N	524.662	3.067	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95820473	WWHCVEOPPFVYJH-NOMHHCBYSA-N	517.630	3.010	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1cccs1	95820954	ZSEYPCRPEDKTKW-IILZIBOQSA-N	697.902	3.399	0	1	KGAF	
CC(=O)O[C@H]1CC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	100014398	WABPNYOPWPTKTM-KXPNLRIWSA-N	542.698	3.182	0	1	KGAF	
CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4[C@H]5CC6C[C@@H]4C[C@](O)(C6)C5)c4ccccc43)cc2)CC1	101676273	WSPHZWFOMITWJU-NYFXNXGYSA-N	565.740	3.376	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2	101679559	ACQUOAYRAUXOAO-MDZDEYFTSA-N	575.194	3.174	0	1	KGAF	
Nc1nc(=O)[nH]c2c1[C@H](c1ccc(Cl)cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2	102007330	TZROBATUYWZMRJ-ZDUSSCGKSA-N	502.965	3.139	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2nc(C)c3c(c2c1)C(=O)[C@@H](c1c(C)nn(C)c1C)C3=O	103292129	WABPFTQCKJZJIN-NVQXNPDNSA-N	560.632	3.119	0	1	KGAF	
CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN	104379954	XCPZGAOOVMPCAS-QUCRPKNUSA-N	601.789	3.329	0	1	KGAF	
Cc1ccc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c(F)n1	118804519	QSSMIMCSABPCMB-UHFFFAOYSA-N	514.569	3.285	0	1	KGAF	
Cc1cc(C(=O)NC2(C(=O)N[C@H]3CCc4cc(-c5cc(Cl)cc(F)c5-c5nnn(C)n5)cnc43)CC2)on1	142264936	DNZZUJBLUHTHMB-SFHVURJKSA-N	536.955	3.094	0	1	KGAF	
CCc1nn(C)c2c1[C@H](C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2	145850892	DEXNUMVWXZEXTR-OFFQSKLJSA-N	561.002	3.088	0	1	KGAF	
NC(=O)n1cc(CC(=O)N2[C@H](C(=O)N[C@H](CCO)c3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccccc21	148254180	LKTIODJFIKBEIP-GYHJHTCASA-N	512.969	3.132	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150555461	OGJJUTRTRDGEPS-ZOMOUROGSA-N	991.156	3.021	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O	169354746	RNGBIRVCMGFLJR-BSYUGLADSA-N	542.673	3.246	0	1	KGAF	
CC(=O)N(C)[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N	207242293	YNEGBXLIRVRZOK-FSKGLPCWSA-N	512.536	3.444	0	1	KGAF	
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	238765435	LYDAGTPXPZARPR-URKXJHNXSA-N	534.606	3.234	0	1	KGAF	
Nc1ncc([C@@H]2c3nc(N)[nH]c3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1	238774689	ZPPBXYMLLGMARQ-JFDMKLCPSA-N	699.206	3.021	0	1	KGAF	
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	253639858	VOQJJAIZNUTYMH-OEMFGKCESA-N	694.951	3.181	0	1	KGAF	
CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1	255257470	OZJBGTJJVJYLTA-IZHDCNBVSA-N	618.808	3.283	0	1	KGAF	
O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1cc2cccc(Cl)c2s1	299825858	KVPBNLPMOYZNFW-HKUYNNGSSA-N	513.959	3.434	0	1	KGAF	
CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@H](Cc1ccc(=N)[nH]c1)C(=O)O	473113277	IHZPIKIYQNIWSX-DGEKGCECSA-N	513.683	3.459	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(O)nc5ccc(S(=O)(=O)N6CCOCC6)cc45)[nH]c3c2)cc1	586958904	IZECVPDVIZSMGN-UHFFFAOYSA-N	595.659	3.314	0	1	KGAF	
COc1ccc(NC(=O)COc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2OC)cc1Cl	587284299	GSEHKAFLCFHOPV-QHBZTIHNSA-N	766.152	3.325	0	1	KGAF	
CN(C)c1nc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Cl)n1-c1ccc(Br)cc1	587284413	YHUNHQPNTXMOIY-HZCRBMPMSA-N	744.979	3.305	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC(=O)Nc1ccccc1	587296357	TUQMRNBNYKYQIN-ZRNVJYDMSA-N	687.654	3.257	0	1	KGAF	
C/C=C/COc1ccc(CC[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309633	YTVCJMHTJYBNSH-OGYJFQOTSA-N	634.678	3.242	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(C4CCCC4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317279	JNYXOGSFNUYMNC-SWFBOSMFSA-N	596.654	3.356	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4cccc(O)c4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317941	YQONITVRHQCLAT-CYMJBIMMSA-N	614.603	3.010	0	1	KGAF	
CC[C@H]1CN=C(Nc2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)S1	587321975	UPGCGQJPHOPCHT-CZIAZIHLSA-N	664.733	3.105	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1	587494064	VYZIUOJMQPTVRK-RSXGOPAZSA-N	507.568	3.242	0	1	KGAF	
CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@@H](C)Cc2cc(Br)c(F)cc21	587842453	DZOOTNCLBIKWIF-XMHCIUCPSA-N	525.396	3.116	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(C)c1c(O)c(C)nc2ccccc12	961951260	OEOKNEXPYGNMGM-KWHBQZNLSA-N	552.631	3.204	0	1	KGAF	
COC(=O)C(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OC)c2C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	962627606	KQPNHTNWZYYFHS-WRONEBCDSA-N	570.595	3.243	0	1	KGAF	
CC(C)OC(=O)NC1CCN(c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H]5OC[C@H]6O)nc4cc3Cl)cc2)CC1	1772628589	MKJXKJYNLHSTCB-HTDNTCHWSA-N	558.035	3.288	0	1	KGAF	
CC(C)OC(=O)C(C)(C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1	1911572452	NFCFHEGXJIEMJT-OYVVVWNXSA-N	624.809	3.061	0	1	KGAF	
CNCOc1cc(OC)c2c3c1[C@H](O)Nc1cc4c(c(c1-3)CC2)[C@H](O)[C@@H](c1cc(OC)c(O)c(OC)c1)CO4	2356373198	UJASNWOTOXRZOZ-BDEXHDDOSA-N	536.581	3.365	0	1	KGAF	
CC(=O)O[C@@H](CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O)[C@]4(C)C(=O)O)C(C)(C)O	2356400252	UZEXOBONTMUHPX-WRORJAPVSA-N	680.876	3.404	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H](OC(C)=O)C[C@@H](O)C(=C[C@@H](OC(C)=O)[C@@H]3C[C@@H](OC(C)=O)C(C)=C1C3(C)C)C2(C)C	2356485935	YWUVEGOMQGRBPM-BJYQLLKYSA-N	562.656	3.382	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@@H]2O)[C@@H](CCn2ccnc2)Cc2cc(O)ccc2-4)ccc1O	2356587132	ZHZHKHKMAXYRPG-ZQFJHCPISA-N	574.630	3.469	0	1	KGAF	
C[C@H](CC=CC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@]4(C)C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35CC[C@@]12C	2356646530	FZCCUDGASKJTPZ-MTIGRENSSA-N	781.037	3.178	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@](C)([C@@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@]13O)[C@H](OC(C)=O)C(=O)O[C@@H]5c1ccoc1)[C@@H]2CC(=O)OC	2356693660	MYVFKKIXMOXVPS-OMUUMYKTSA-N	684.735	3.417	0	1	KGAF	
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	3947576	UIFFUZWRFRDZJC-RSJCBXACSA-N	548.633	3.480	0	3	KGAF	in-vitro
CN(C)c1ccc(C(=O)N/N=C/[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)cc1	38140250	ASPDGMQLJZMGJM-HEAGMJMLSA-N	565.711	3.181	0	3	KGAF	
O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCN1CCOCC1	95567826	FZIQQEJPDWWXKG-LXJPPPMVSA-N	619.807	3.052	0	3	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=S)Nc4ccc(C)cc4)cc3)nc2n(CCC)c1=O	25999163	GGAFZHKYWSKHNN-UHFFFAOYSA-N	577.711	3.163	0	1	KGAF	
COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccc(OCC(N)=O)cc3c(=O)n2N2CCN(C)CC2)c(OC)c1	28372655	OXVHJZYWPLTTDE-HXUWFJFHSA-N	633.681	3.100	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O	28640838	SXVQHMQIOWPLNI-ZIUUJSQJSA-N	613.844	3.145	0	1	KGAF	
O=C1NCCCC[C@H]1N(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1	28957669	DABNWOSQWXLOKD-GOSISDBHSA-N	524.970	3.493	0	1	KGAF	
C[C@@H](O)Cn1nnnc1-c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)N)CCc3ccccc32)cc1	29480745	VQGPEALQTUXPFB-JIPXPUAJSA-N	567.694	3.480	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@@](C(=O)C(=O)OC)(CO4)/C(=C/C(=O)OC)C[C@@H](C)[C@H]1C)OCO3	40938953	WZHLOZOCPVZWTE-JVFGWLETSA-N	514.527	3.113	0	1	KGAF	biogenic,in-vitro
Cc1ccc([C@@H]2c3c4c(c(-c5ccccc5)n3-c3ccccc3N2S(C)(=O)=O)c(=O)n(C)c(=O)n4C)o1	72119980	KTCZUSGININPAB-HSZRJFAPSA-N	516.579	3.465	0	1	KGAF	
COCC(=O)N[C@H]1Cc2cc3c(c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O)OCOC3	72126806	FJGOVJXGOUSTAU-DHUJRADRSA-N	671.839	3.309	0	1	KGAF	
CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21	82181939	VGUOMHNIZPROHC-RUZDIDTESA-N	522.646	3.499	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82237026	ANVMSHXDUXYNNU-DHIUTWEWSA-N	505.059	3.156	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O	95754173	WPRRAVISHZMZQM-HNPLUWAHSA-N	637.727	3.235	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@@H](C)CO)C2=O	95834010	VLURIVICUIVDNA-YDIMBITNSA-N	526.634	3.267	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95846258	CNYPWWVGQUPDGP-JVFUWBCBSA-N	554.692	3.175	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95860704	LZNPRJDEOAAYQM-SEPYTNNBSA-N	550.616	3.323	0	1	KGAF	
COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95892811	QTFAPORQFWHYLC-CVAIRZPRSA-N	508.980	3.085	0	1	KGAF	
Cc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)s1	101657549	AFSXROFWADTOSY-QBNMFFNISA-N	520.581	3.456	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccccc1)C(=O)N2	104373349	DQFFBABROUBKHQ-BOSLPAGOSA-N	544.696	3.482	0	1	KGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@]34O[C@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	138067634	AOUYWWJPLUTFAB-KPZOYZNSSA-N	586.634	3.396	0	1	KGAF	
COc1c(O[C@H]2OC(C)(C)[C@@H](OC)[C@H](O)[C@@H]2O)ccc2cc(NC(=O)CC/C=C/CCC(=O)Nc3cc4ccc(O[C@H]5OC(C)(C)[C@@H](OC)[C@H](O)[C@@H]5O)c(OC)c4oc3=O)c(=O)oc12	150596076	HMDWYWJNVWUYFP-VPVHUJNMSA-N	898.912	3.111	0	1	KGAF	
Nc1ccc2c(CNC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4[nH]c(=O)cc(O)c4c3)cccc2n1	215991781	WHPQJMIXRFKMJB-DEOSSOPVSA-N	507.550	3.022	0	1	KGAF	in-vitro
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	253855573	VLSLCAFEPIBHBX-OGXDUAGGSA-N	509.594	3.216	0	1	KGAF	
CC[C@@H](O)C[C@H]1CCC[C@@]2(C[C@@H]3OC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](N(C)C)[C@H](C)O4)[C@@H](O)[C@@H](C)CCC/C=C/[C@H](C[C@H](C)CO)[C@@H](O)C[C@H](O2)[C@H]3C)O1	255208958	FDTRCZDJIYMYRH-KZTVNNGNSA-N	886.174	3.349	0	1	KGAF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	299845535	BAKDJSLXIKPOKB-MEPTXCNPSA-N	712.962	3.117	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)c2ccccc2OCc2ccccc2)C1	299881444	OAEKRAZKZICONW-MZKUHISZSA-N	507.631	3.402	0	1	KGAF	
CCc1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1	587230266	CDLJQWZTWKTLQY-UHFFFAOYSA-N	641.803	3.325	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccccc2OCc2ccccc2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293483	ICGLTYOSIONIMS-ZRNVJYDMSA-N	646.620	3.355	0	1	KGAF	
COc1cc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)ccc1C=O	587305181	CVUGQXRAKQUUGW-RJUYUIBFSA-N	656.640	3.125	0	1	KGAF	
COc1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587305953	GVLHZJJRWYBVOT-RDZCSRKXSA-N	628.630	3.313	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4ccccc4OC(=O)[C@@H]2[C@@H]2CCCc4ccccc42)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587320751	PWWBKEITYFEVRP-HYOMHICYSA-N	708.716	3.447	0	1	KGAF	
Cc1cccc(N2CCN(C[C@@H](O)COc3ccc(-c4ccc5c(O)nc(O)nc5n4)cc3)CC2)c1C	587559525	ZKBDLVWTBZFMQA-OAQYLSRUSA-N	501.587	3.282	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12CCCC[C@@H]2NC(=O)OC(C)(C)C	961788384	RSPKGEPTXAGJKY-WJQRCLFPSA-N	564.683	3.041	0	1	KGAF	
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](CC(=O)C(=O)OC)(c1ccncc1)N2C(=O)OC(C)(C)C	962700308	AOPATAOMERFZFF-KAYWLYCHSA-N	512.534	3.248	0	1	KGAF	
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[C@@H]1c2ccc(F)cc2C[C@H]2CCCN21	963102579	NAWASWZRWJOMJR-ZEEKBPLESA-N	733.912	3.106	0	1	KGAF	
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)[C@@H](OC(C)=O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1OC(C)=O	1857635965	QORPSFATKFHVRW-CCPMXCGASA-N	634.763	3.223	0	1	KGAF	
CCO[C@](O)(Nc1cccc(C(=O)O)c1)Nc1nc2c(s1)C[C@H](N1C(=O)c3ccccc3C1=O)CC2	1857765070	KEXBZGDNENAAMU-PUAOIOHZSA-N	508.556	3.159	0	1	KGAF	
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)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O	2356345850	CAEARXJBKWWZOC-TVJQWTKQSA-N	929.925	3.450	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](O)C[C@@]43O)C2)O[C@H](C)[C@@H]1O	2356503761	ROKXRURUBUVHBD-OBHWUHIFSA-N	534.690	3.110	0	1	KGAF	
COc1cc([C@@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@H]2CO[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)ccc1OC(C)=O	2356526795	MFQUSXBHUGRXAB-GZLDQGLYSA-N	774.769	3.442	0	1	KGAF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5CCC[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356577541	HGHDGOQXDUNVGT-JBPQEPHCSA-N	706.914	3.418	0	1	KGAF	
CC(=O)CCCC[C@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C)C(C)C	2356609343	WPASHCDGVMUZKC-WVXHTYDHSA-N	743.003	3.281	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95600909	YXRYGTZQARYXLZ-RZQQEMMASA-N	526.453	3.382	0	3	KGAF	
O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(Cc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O	199226288	YDTXEPBPAKPFLW-IZLXSDGUSA-N	574.722	3.252	0	3	KGAF	
COC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21	27738940	QTWOUIZTPSVGGJ-UHFFFAOYSA-N	533.031	3.111	0	1	KGAF	
CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CNC(=O)c1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28015133	ZZYNRUGWAYMLDW-IZZNHLLZSA-N	582.613	3.164	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	28569576	ROOGAFNCGGSPCK-UCVFCYJESA-N	738.927	3.001	0	1	KGAF	
Cc1cc(NCC(O)(C(F)(F)F)C(F)(F)F)c2cnn(-c3cccc(C(=O)N[C@H](C)C(N)=O)c3)c2c1	58649742	SDBGIXABAWIVLY-GFCCVEGCSA-N	517.430	3.205	0	1	KGAF	in-vitro
CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2	82182288	UZYVBHBZFZZARO-FYYLOGMGSA-N	516.708	3.407	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1	82198743	JJGNVPHXGDEQLQ-GMAHTHKFSA-N	514.619	3.480	0	1	KGAF	
CCC[C@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1	82201476	JTCAEAPMWSABAB-AZUAARDMSA-N	505.619	3.008	0	1	KGAF	
CCOc1cc(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)ccc1OC	82212333	WFPPPYMLZWMJCV-ISKFKSNPSA-N	510.635	3.423	0	1	KGAF	
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCNC(=N)N)CC5)CCOCC4)c3Cl)c2n1	95550213	KUTHJKKCCLLPIU-MHZLTWQESA-N	777.776	3.216	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)CCCCOC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C	95614481	RZOZEJVSZLIWFC-MMYOHEMASA-N	827.921	3.042	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C	95680360	SLKHAHRDIVMNHL-MHPIHPPYSA-N	508.619	3.005	0	1	KGAF	
COc1ccc(Nc2ncc([C@H](O)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3[nH]cnc23)cn1	113151953	HPUFFDHHEYDWAS-HSZRJFAPSA-N	517.571	3.356	0	1	KGAF	
CN(C)CCCOc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1Cl	117831768	KUWKEKARVSYKEP-ZDLGFXPLSA-N	510.986	3.211	0	1	KGAF	
C[C@@H]1O[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@@]6(O)[C@@H]5CC[C@@H]4C3)O[C@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@@H](O)[C@@H](O)[C@H](C)O1	169637782	WDJUZGPOPHTGOT-UGHQWYOCSA-N	764.950	3.247	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(N3CCOCC3)cc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1	169702135	BNXDYZBRHZMVRA-STXQHDJLSA-N	705.661	3.048	0	1	KGAF	
O=C(OC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(F)c2)C1)c1ccccn1	200254723	XVRXXBIWVPJBMH-UHFFFAOYSA-N	506.515	3.251	0	1	KGAF	
COCCN1CCN(C(=O)[C@@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1	207290873	DYEPKMNCMGTGBT-OAHLLOKOSA-N	524.672	3.233	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	255219308	IDZOCBLGABRNMI-RSRSXCHRSA-N	702.890	3.299	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN	299880885	NAMZNEYTFAXQQC-RMDSEJHCSA-N	543.753	3.229	0	1	KGAF	
CC(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@H]13	473102944	LZEWOYWZZKHFGF-QHCQCZPOSA-N	829.015	3.396	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCC[C@H]2c2ccc(Cl)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283841	CIBOFMWHQYAWNF-TVBKVLROSA-N	611.043	3.256	0	1	KGAF	
CCCOc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cl	587287455	XJUYSZMALPGWDO-QYTFUOJBSA-N	615.031	3.079	0	1	KGAF	
CC(C)(C)OC(=O)n1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587298660	MZZQGQCYCCYSFG-PUJFXAHDSA-N	661.660	3.375	0	1	KGAF	
Cc1ccccc1OCc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1	587313731	DQMDLXHCKJYXFX-HJSWHDQHSA-N	632.618	3.118	0	1	KGAF	
COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587697072	LJKCDSXNMCGKIF-XFNZEKPQSA-N	510.791	3.345	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccc(O)cn1	587846199	UGIGMBWEONLFDL-PZSUSGJMSA-N	561.433	3.108	0	1	KGAF	
CN(C)c1cccc([C@]2(CCCC(=O)O)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1	963733898	ZBFGSSOBJNCECS-NCZODNFJSA-N	545.636	3.365	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N(CCNCc3ccccn3)CCNCc3ccccn3)cccc12	1857589798	URSIZMPXNRJOFI-UHFFFAOYSA-N	518.687	3.266	0	1	KGAF	
CC(C)(O)c1cn([C@H]2C[C@@H](C(=O)NC3(C(=O)C(N)=O)CCCCC3)N(C(=O)[C@@H](CC3CCCCC3)NC(=O)c3ccc4ccccc4c3)C2)nn1	1857612151	OSAYSJKWQHVHAO-JBOQNHBVSA-N	699.853	3.443	0	1	KGAF	
CC(C)CCC[C@H](C)[C@@H]1[C@H](OS(=O)(=O)O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356377983	RPBKOEWTHXHPHQ-WOJDPYFESA-N	532.740	3.323	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@@H](c2cc(=N)[nH]cc2CC(=O)N2CC(CNC)C2)[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356477931	MVECYEJASBWHBR-ZFZRFSRNSA-N	656.780	3.431	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NC[C@@H](O)Cc1c(Br)ccc(O[C@H]3CNC(=O)O3)c1Br)=NO2	2356488637	UQKZBULTPVHBNA-VVUPLWJTSA-N	775.039	3.097	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]23C4=CC[C@@]5(C)[C@H](C(=O)O)[C@](C)([C@@H](C)C(C)C)CC[C@]5(C)[C@@H]4CC[C@H]2[C@](C)(CO[C@@H]3O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356595476	IAOFPTKYKOAKGZ-XPTVGPDMSA-N	708.886	3.010	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@]56O)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1	2356738628	PLEIFDPJRQVQHU-IYPGYDHNSA-N	794.932	3.148	0	1	KGAF	
N[C@@H]1CC[C@@H]2C[C@H]3CC[C@H]([C@@H]4c5cc(O)c(O[C@]6(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)cc5N(C(=O)C=Cc5ccc(O)c([C@@H]6C[C@H](CO)[C@H](CNc7ccc[nH]7)c7[nH]cnc76)c5)[C@H]4C(=O)O)[C@@]12c1ccccc13	2356756351	UYAYQCJQFIDLPL-NIDQJFMVSA-N	989.092	3.157	0	1	KGAF	
COC(=O)CCNC(=O)[C@H](CC(C)C)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356761436	HOFLRMFCFIGSNR-VWNXMTODSA-N	583.682	3.369	0	1	KGAF	
C[C@@H]1C[C@@H]2[C@H]([C@H]3C=C(COC(=O)c4ccccc4)[C@@H](O)[C@]4(O)[C@@H](O)C(OC(=O)c5ccccc5)=C[C@@]14C3=O)C2(C)C	17654647	XXNQRVSGMUAGMM-KGFNZFBPSA-N	558.627	3.475	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1	28528620	YTYNYIZOPRJABA-KZKDOPAFSA-N	747.890	3.034	0	1	KGAF	
CN1CCC(Nc2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1	64513819	WNSIYZQLZXMELB-UHFFFAOYSA-N	516.528	3.223	0	1	KGAF	
O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O)NCCO	66058879	FAQVLPYODSZISC-UHFFFAOYSA-N	518.658	3.124	0	1	KGAF	
CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2C)cc1	82235212	CPQXQYPNLFNWIL-XXAUWVGASA-N	520.674	3.289	0	1	KGAF	
CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95598979	WFGAJOALFFTPKS-DRSNIGMVSA-N	553.530	3.337	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	95606867	IANDMVKFJFCVEI-DAVXFYPISA-N	803.061	3.401	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCCCC1)CC31CCN(C(=O)CN(C)C)CC1	95665936	BVYOEROEHBWYHP-XMMPIXPASA-N	510.679	3.065	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(-c4ccccc4OC)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1	95702831	MOOILSLJAKDWQE-UMQWNRPGSA-N	604.747	3.460	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)C(=O)NC1CCCCC1	95833862	YTYKLMHRHBYYNG-DFIYOIEZSA-N	544.693	3.246	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@H]3[C@H](CO)O2)cc1	95900312	WDVMFXWGGYMVKP-WFHOOFKDSA-N	509.603	3.460	0	1	KGAF	
CC1(C)CON(Cc2cc(C(=O)NOCCO)c(Nc3ccc(I)cc3F)c(F)c2F)C1=O	96175825	PNKLSORQFNHZSQ-UHFFFAOYSA-N	579.313	3.406	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC(C(N)=O)CC1)[C@@H](C)CC	96300163	NBXPKNVKQQVQGE-CLWARPAKSA-N	735.883	3.071	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)NS(=O)(=O)c3ccc(C)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	103224577	PSFNPOOZKKZZQW-ULBKPHCJSA-N	610.641	3.413	0	1	KGAF	
CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C	104340283	ZPMURLOGCDWWGT-VANUSSGQSA-N	546.709	3.156	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)CCOc4ccc(F)cc4)CC3)nc(NCCCn3ccnc3)c2cc1OC	105127326	OWKHLZODPHWGAI-UHFFFAOYSA-N	606.703	3.192	0	1	KGAF	
Cc1ccc(-n2nc(C3CCN([S@](=O)c4cn(C)c(C)n4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1	143383212	MZPFNJZPWIJRPF-KDXMTYKHSA-N	543.657	3.420	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	165596713	AJEXNJNTKWCSHI-LBNPDIFZSA-N	663.882	3.304	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H]1C[C@@H](C)C(=O)O1)[C@H](C)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@@]2(C)[C@@]12COC(=O)C2	255287922	ZWAMUWXPVAELPG-DOISDYQGSA-N	708.886	3.283	0	1	KGAF	
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	299818484	XOPYFXBZMVTEJF-XZUJOCESSA-N	656.773	3.244	0	1	KGAF	
CCCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3OCC(=O)c3ccccc3)[C@H]2OC(C)=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	299845833	IZYFKQMOSHSUCE-IDMOUGOXSA-N	828.993	3.422	0	1	KGAF	
C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CCNC(=O)OCc1ccccc1	299879029	KDQGAIHIQPDSOM-BYXVTNLJSA-N	539.673	3.284	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	299883800	SAAUJEGEAKWPEZ-DNVKUUNQSA-N	505.571	3.179	0	1	KGAF	
O=S(=O)(NCCc1nc2cnc(C(F)(F)F)[nH]c-2n1)c1cc(Br)ccc1Br	586943013	LRMNHIMYWBGNSK-UHFFFAOYSA-N	529.136	3.369	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCc4c(Cl)cc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282542	PAWFLGOWDMLXKX-ONMUHGCTSA-N	661.885	3.154	0	1	KGAF	
COC(=O)c1ccc(F)c(-c2cccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587291988	USWYTSJACYOVFS-VXUDEVRBSA-N	688.657	3.404	0	1	KGAF	
Cc1nn(-c2ccccc2)c(N2CCCCC2)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587298325	LJFGAGKLIDGALP-QMKZWMEXSA-N	685.730	3.122	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O	961955918	WWPKOEBRRVQOGV-IIKLCSMESA-N	606.679	3.044	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12C=CC(=C(c1ccc(O)c(C(=O)O)c1)c1ccc(O)c(C(=O)O)c1)C=C2C(=O)O	962039818	BFHHONFUQONYLN-MQOSPXESSA-N	773.751	3.464	0	1	KGAF	
CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@]1(C)OC(=O)c1cccnc1)[C@@H]3[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)C(C)C)C4=O	1772570467	YGHXNLYKASTLJW-JCUIVQRDSA-N	813.850	3.018	0	1	KGAF	
CC(C)CCC[C@H](C)[C@H]1[C@H](OS(=O)(=O)O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356377982	RPBKOEWTHXHPHQ-WCHBFJIDSA-N	532.740	3.323	0	1	KGAF	
CC=C(C)C(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)C=C[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C	2356404385	MPSUNEYIVKMSKH-PIHOIVNESA-N	610.744	3.375	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6F)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]12	2356494828	UOLOPQBMIRCCOK-DQHYPEPGSA-N	682.756	3.189	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]([C@]2(C)CC[C@H](C(C)(C)O)O2)[C@@]2(CO)CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]2(C)[C@H]1OC(C)=O	2356504679	AOEKSLVHJZEURZ-LOCWNOIKSA-N	722.913	3.014	0	1	KGAF	
CC(C)=CCC[C@@](C)(O)[C@H]1[C@@H]2[C@H](O)C[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]2(C)C[C@H]1O	2356552707	ZRGHNDNHXKDPQF-NANHJUNFSA-N	638.883	3.296	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)OC=O)NC1=O	2356553467	AYONPOKGXKLEQQ-QTQOFLHWSA-N	823.011	3.412	0	1	KGAF	
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)CC3=C(N[C](Nc4cccnc4)S3)[C@H](C)[C@@H]2[C@@H]1O	2356823572	YHUOXTBREYYDMC-XFRJYHNWSA-N	514.716	3.006	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O	2356846974	OSJRGRWRVXWPCO-SAAGUUQJSA-N	656.821	3.094	0	1	KGAF	
CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	95570527	FVZQFGPITDHMMV-IFUAKQGFSA-N	585.705	3.174	0	3	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21	758335	RUSQOUPDTQFWOV-JIPXPUAJSA-N	565.715	3.421	0	1	KGAF	
CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](C)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2138311	MFOLAQXDHNHVHI-OSMBTDEWSA-N	559.656	3.302	0	1	KGAF	biogenic
CC(=O)N1CCC2(CC1)C[C@@H](NCCCN1CCCC1=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2	2491837	AWYFGPGQPLSNFG-AREMUKBSSA-N	533.673	3.006	0	1	KGAF	
CCCS(=O)(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc6c(c5)OCO6)cc4)OCCO3)CC2)CC1	3979278	RZONVHYKSUHFCL-UHFFFAOYSA-N	606.763	3.364	0	1	KGAF	
CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2C(=O)Nc2cccc(C(N)=O)c2)c(C(=O)O)c1)C(N)=O	28641808	ISHJBUKXCSVHQB-QHCPKHFHSA-N	516.554	3.033	0	1	KGAF	
CCO/C(O)=C1\C(COCCn2cc(C(N)=O)nn2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl	29480383	BPKFBJBEQXHMHV-BUIMCUSZSA-N	538.388	3.192	0	1	KGAF	
CC(=O)N1[C@@H](CC(C)C)C(=O)N2c3ccccc3[C@@](O)(C[C@@H]3NC(=O)c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]21	29560846	CPOKKIQWQOPLFG-ONIBJHJCSA-N	577.641	3.398	0	1	KGAF	
CC(C)CN[C@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	49816807	FCZORALTFUWLST-BTDHYQSWSA-N	583.818	3.423	0	1	KGAF	
CC1(C)C[C@@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)N(S(C)(=O)=O)C1	84671500	WYASJWPRGNYFKW-LEWJYISDSA-N	580.603	3.428	0	1	KGAF	
CO[C@H]1CO[C@H](O[C@H]2C[C@H]3CC(=O)[C@@]4(O)O[C@H](C[C@H]4C)C(C)(C)[C@@H](/C=C/c4ccccc4)OC(=O)C[C@H](O3)[C@@H]2C)[C@H](OC)[C@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC	95542304	QEMKXZSVWOENLZ-UKGDXLEVSA-N	806.943	3.200	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C	95614317	URGZJJZACMROIV-YCQYPGNMSA-N	826.045	3.434	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C	95680364	SLKHAHRDIVMNHL-WYEJZRMESA-N	508.619	3.005	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1	95710330	MEAWCKNWCJEHCM-KYTVRQNUSA-N	526.659	3.053	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95825133	UKZBJNHKAOTMEH-UMQWNRPGSA-N	560.651	3.313	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4cnccn4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95838103	YYKVEMQVZHUPPE-WYEJZRMESA-N	562.627	3.122	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)N[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1	96923803	SGYAVCYCTVWDJX-XZSSXHOESA-N	562.711	3.474	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150532630	MNCHXABXDSNNQG-QUNXNSHGSA-N	907.082	3.030	0	1	KGAF	
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	169329567	KXBAFTSUYUODDI-YCSOEXLTSA-N	813.938	3.467	0	1	KGAF	
O=C(N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	169684984	GQCWIZZVARXZGR-RWZPMJDBSA-N	547.516	3.192	0	1	KGAF	
CC[C@@](C)(O)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)c(OC)c3)Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@H]2O	238780708	VNXFYHIODJMICD-FZGZMMIPSA-N	676.763	3.197	0	1	KGAF	
C[C@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@H]1n1ccnn1	261089416	DFRBAIKCWZMMMO-VWUJSKNHSA-N	523.523	3.012	0	1	KGAF	
CCCC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C=CC(C)=C[C@@H]3OC(=O)[C@]4(C)O[C@]34[C@H](OC(C)=O)[C@H]2[C@H]1C	299808043	GQDAKDHRSOAMMK-GIWQIPJCSA-N	576.639	3.125	0	1	KGAF	
COC(=O)c1cc(Cl)c2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1	587041204	XEVNDMPZIBCCGC-DBSRCYSRSA-N	537.086	3.015	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2ccc(Sc3ccccc3)cc2[nH]1	587221006	HLATWFVUUVBXKA-YTZAWJCFSA-N	552.701	3.207	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccn2-c2cccc(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286274	QERCFQHEAVFJGJ-JQEKMVKZSA-N	622.026	3.081	0	1	KGAF	
CC(C)Cn1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587297660	FINRCPLERBNUGI-HJSWHDQHSA-N	617.651	3.248	0	1	KGAF	
CC(C)CCn1c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)nc2ccccc21	587299331	QUDNFMLSVYECKX-NZWDZGGHSA-N	632.666	3.033	0	1	KGAF	
Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)no1	587372605	FOMFDOBRQUIRSG-MAARLIENSA-N	563.563	3.724	0	1	KGAF	
COc1ncc(-c2ccc3ncn(C4CCNCC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1	1772613540	YZBLADHNGMHECM-UHFFFAOYSA-N	509.563	3.332	0	1	KGAF	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc4nsnc34)cc2)nc(OC)n1	1772641598	WVUNBZQIYHXINN-UHFFFAOYSA-N	503.591	3.108	0	1	KGAF	
CC(C)OC(=O)C(C)(C)N[P@@](=O)(OC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1	1772652235	CTGZHGPOFGJNKT-RQYMGSPVSA-N	565.539	3.364	0	1	KGAF	
CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4)cc3OCCO)nc2N1C1CCCC1	1857559415	AAWUJXDNCDOXTN-HSZRJFAPSA-N	569.682	3.058	0	1	KGAF	
CN1CCCc2c(O)nc(N3CCC4(CC3)C(=O)N(C)c3cc(OCCN5CCCCC5)cc(F)c34)nc21	1857570269	AOHDVRMMHYGYNT-UHFFFAOYSA-N	524.641	3.083	0	1	KGAF	
CCN1CCN(c2ccc(N(C(C)=O)c3ncc4c(n3)n(C3CCCC3)c(=O)c3nnc(C)n34)cc2)CC1	1857603306	JOMATGDPYBMBSL-UHFFFAOYSA-N	515.622	3.084	0	1	KGAF	
C[C@H](C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4[C@@](C)(CO)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356346143	KIGVCZYFPXRACV-DWTRNAJOSA-N	506.724	3.457	0	1	KGAF	
CO[C@H]1C[C@@H](C)[C@]2(O)O[C@@H]1[C@H](OC)C[C@H](C)CC(C)=C[C@H](C)[C@H](O)C[C@H]([C@H](C)[C@H](O)C(C)=C[C@@H]1CC[C@H](O)[C@H](O)C1)OC(=O)[C@@H]1CCCCN1C(=O)C2=O	2356696829	UOTBIMODICGSPR-YAPMIATKSA-N	765.982	3.221	0	1	KGAF	
CC(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]([C@@H]1C(C)(C)OC(C)=O)[C@@H]1O[C@@H]2C[C@](C)(O)[C@H](OC(C)=O)CC[C@]1(C)OC(C)=O	2356790441	FOXVIXDZIOOUSS-YWGTYIHYSA-N	538.634	3.024	0	1	KGAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CNCc3cc(Cl)ccc3OCc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	61922295	XCTNLOPJTZYMKH-KSEOMHKRSA-N	506.386	3.169	0	3	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O	3979519	SAFPHFWYRLLBFO-NSOVKSMOSA-N	607.600	3.382	0	1	KGAF	in-vivo
Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cccnc4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1	28864932	QJVUKECZLKZHQJ-AATRIKPKSA-N	581.677	3.496	0	1	KGAF	
COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CNCCN3)=NN[C@H]2CCc2ccccc2)c(OC)c1	28870871	JUWUBTRCLVHZON-ANJBIJILSA-N	595.748	3.152	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)[C@@H](Cc4cccs4)NC(=O)OC(C)(C)C)cc3)nc2n(CCC)c1=O	29545968	KNUQTBBDMJHALR-XMMPIXPASA-N	681.816	3.182	0	1	KGAF	
CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1	36216302	HJDDIJWYQQKAJZ-ORYMTKCHSA-N	575.798	3.149	0	1	KGAF	
CCCCS(=O)(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1	42852473	ZFNCDKWMDQLULI-JOCHJYFZSA-N	544.717	3.387	0	1	KGAF	
CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)CN(C)CCc1ccccn1	49780272	NTRQJBUFQQDXRD-XLDNGHKCSA-N	653.828	3.357	0	1	KGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(S(=O)(=O)c3ccccc3)CC2)C1	49781024	QLNJNUZPEUVIHO-HSZRJFAPSA-N	566.646	3.117	0	1	KGAF	
C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1	49807352	RSWCRIZKTCXEMI-KJXSSYEFSA-N	662.784	3.445	0	1	KGAF	
O=C(C(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12	49877531	LUXGABXGZNFILN-SFHVURJKSA-N	596.417	3.218	0	1	KGAF	
O=c1[nH]c2cc3cc(OCCCS(=O)(=O)N4CCN(CCC5CCCCC5)CC4)ccc3nc2[nH]1	53006751	GVMJHQLUQJFKIO-UHFFFAOYSA-N	501.653	3.091	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	82236082	OTJWNYRPFIYXDA-YZYNAAERSA-N	522.646	3.002	0	1	KGAF	
OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc4c(c3)[C@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)c2)[C@H](O)[C@H](O)[C@@H]1O	85982712	FICNVOULKMUCLH-VWYVVADASA-N	616.619	3.124	0	1	KGAF	in-man
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C	95680097	IKMKMJRWNOXTKZ-DYLHXGEVSA-N	573.691	3.366	0	1	KGAF	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2	95693539	QTXSGNVPDCTZEW-TWOQFEAHSA-N	509.591	3.207	0	1	KGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95726677	NZHPTOYOWBWCFV-ISJBWFOZSA-N	502.615	3.373	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95853225	YHPGSYJSBQWSKM-GNMOFYLKSA-N	566.680	3.183	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95856122	LZNPRJDEOAAYQM-QQMNAOGKSA-N	550.616	3.323	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C[C@@H]3OCO[C@@H]3C2)Cc2ccccc2)cc1	96169925	GKYASSPDZJJFKL-MNVRTUNOSA-N	561.697	3.399	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)[nH]c4ccccc34)nn2)CC1	96285699	RBDJIWTZAYZSJI-UHFFFAOYSA-N	500.650	3.239	0	1	KGAF	
CCCNC(=O)OCc1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)nn1	96927779	SCBTXWLFVPJSPZ-QNMIOERPSA-N	580.594	3.193	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104335566	WLRYCZVPWNHHOG-FQLXRVMXSA-N	607.752	3.409	0	1	KGAF	
O=C(N[C@H](COCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2ccc3ccccc3c2)n1	104968283	JYUIMPUPARIOJD-GDLZYMKVSA-N	572.662	3.275	0	1	KGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)COc1ccccc1)CC3)NC[C@@H]1CCCO1	105229508	ZNUOXZRKTRZCKU-QFIPXVFZSA-N	541.608	3.063	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21	165595671	LGCUWBSEZDUBSH-SXOMAYOGSA-N	650.839	3.391	0	1	KGAF	
CN1CCN(CCC(=O)N[C@@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1	169356596	ZYQJYYOVJZQCKZ-UZBSQRRVSA-N	529.773	3.476	0	1	KGAF	
Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCC(N6CC(O)C6)CC5)cc4c3)n2)c1	205652370	ICVZGZJKXSXEFO-UHFFFAOYSA-N	506.998	3.037	0	1	KGAF	
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	255220222	ITMUUFDDBRYVNJ-AOVJYEAGSA-N	518.691	3.153	0	1	KGAF	
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)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@]4(C)O	255220361	IWAOZFPXCVLWKN-UMIZYKNOSA-N	929.925	3.450	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)NC(C)(C)C	261073339	ALHNYWQZFSMNCF-VFFRCKCKSA-N	626.843	3.369	0	1	KGAF	
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3C2(C)C)[C@]2(C(=O)O)CC[C@H]([C@H](C)CC[C@@](C)(OC(C)=O)C(C)C)[C@@]2(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]1O	299810925	WMOIUTVCNAQFAG-FDCYUQKWSA-N	896.125	3.348	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc([C@H](N)N=O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587202591	BMODWKXBTHZLOC-OCRDFWGCSA-N	589.653	3.308	0	1	KGAF	
COc1ccc(C[C@]2(c3ccc(OC)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587310119	ZYOCDRGSAFJVMT-QPBKTWBUSA-N	672.683	3.051	0	1	KGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@]1(C(=O)N(C)C(=O)c3cc(OC)cc(OC)c31)N2C(=O)OC(C)(C)C	962716391	YWQQXCMUBKGAEM-WDYNHAJCSA-N	554.571	3.350	0	1	KGAF	
CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC/C=C\CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12	1772616634	CLQURDAORCOZBD-DHOKPYOLSA-N	635.766	3.340	0	1	KGAF	
COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1	1857555221	LPIJPJSKGMNUIL-GSDHBNRESA-N	709.644	3.452	0	1	KGAF	
Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)n2)cn1	1857753296	PFBAATFKRNWAOG-UHFFFAOYSA-N	503.481	3.092	0	1	KGAF	
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@@H](c2ccc(F)c(CC(=O)N(C)Cc3ncc(C)[nH]3)c2)NC(=O)N1	1857757856	PIQJDFQLRVGKOS-RUZDIDTESA-N	530.564	3.201	0	1	KGAF	
CC1(C)CC(=O)[C@@]2(C)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@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	2356330456	KEZYYTJSDKZBRV-IMTBENKXSA-N	778.977	3.089	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COC[C@@H]7CCC[C@@H]5[C@@H]76)CO4)[C@@H](O)[C@H]3O)c2c1O	2356553217	RTSUREAXDVMPRP-QQZGFBRLSA-N	722.784	3.125	0	1	KGAF	
CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@]4(C)C5=C(CC[C@H]4C3(C)C)[C@]3(C(=O)O)CC[C@H]([C@H](C)CC[C@](C)(O)C(C)(C)C)[C@@]3(C)CC5)O[C@H](CO)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	2356696869	XJDGQBYYBQOMDU-GWSXUIPASA-N	868.115	3.167	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCC(=O)N1CCCc3ccccc31)[C@@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356755394	HQJSTPJSWOZWDY-WWKDNUPJSA-N	579.701	3.457	0	1	KGAF	
COc1ccccc1NC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@H]1C	61921754	VHCWNMHMOJODGV-STXHMFSFSA-N	521.412	3.237	0	3	KGAF	
CCOc1cc(OCC)cc(C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)NCc2cccc(OC)c2)c1	198623451	DTMVFYUZERPMML-CLJLJLNGSA-N	523.630	3.405	0	3	KGAF	
O=C1NC[C@@H](CCCCN2CCN(CCC3CCCCC3)C(=O)C2=O)N(CCC2CCCCC2)C1=O	199226465	BQFVLZZYBAUIHO-XMMPIXPASA-N	502.700	3.095	0	3	KGAF	
CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCC1=CCCCC1	199364804	XOSCRYVWFNHOIN-VWLOTQADSA-N	516.727	3.483	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2	756086	URFAZOXSVIBPLS-KYJUHHDHSA-N	570.690	3.156	0	1	KGAF	
COc1ccc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc1OC	4500291	XOLQTBDIRPKGBM-SVBPBHIXSA-N	575.662	3.475	0	1	KGAF	
COC(=O)[C@@H]1[C@H](OC=O)[C@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@H]1c1ccccc1	43024418	HMAGEEKSMOZIOP-HKSYMSHSSA-N	520.534	3.316	0	1	KGAF	biogenic
CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC	49898722	XIWGZBVGCXQIDS-PSFQLAHKSA-N	702.938	3.153	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](Sc2nc(S)c3c4c(sc3n2)CCCC4)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	64564631	XEKYRBPXHAMKGP-JPUXWFAOSA-N	512.631	3.102	0	1	KGAF	
COc1ccc([C@@H](CC(=O)N2CCN(Cc3nc(C(=O)N4CCOCC4)co3)CC2)c2cccc(F)c2)cc1	66259347	SWJXMBXJXKTOLC-RUZDIDTESA-N	536.604	3.161	0	1	KGAF	
Cc1nc(C(=O)NC[C@H](O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCCO2	72106486	BZMIPAGTGZJILI-FQEVSTJZSA-N	560.482	3.480	0	1	KGAF	
CCCCOc1ccccc1N1CCN(CCc2nnn([C@@H](C)[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)n2)CC1	95556317	DVMRTPZRYZWPLX-ZTOMLWHTSA-N	581.672	3.235	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O	95689060	PGMRKFIOHDIEMF-MPCDZSKCSA-N	501.599	3.417	0	1	KGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(OC)c2)O3)c1	95818498	XUVBMUSZLLCWHK-VKIDHGPPSA-N	569.680	3.307	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(C)(=O)=O	95819934	RGRLROMATPOZOC-HRGDABNKSA-N	590.743	3.021	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95833000	RORUMXQAKLPRFW-VKIDHGPPSA-N	635.736	3.176	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95834153	PKCNCLZVHJVMFK-SELNLUPBSA-N	502.656	3.475	0	1	KGAF	
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	100779150	ZIKZPLSIAVHITA-AHYVUOFRSA-N	532.586	3.210	0	1	KGAF	endogenous,in-man
CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1	104332833	YBTNADGDNYHXBJ-RMUDUWAUSA-N	538.714	3.213	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@H]2[C@H](OC(=O)CC(C)C)[C@]2(O)C[C@@H](OC(=O)[C@@H](O)[C@@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C	169332907	UJJJGMFYLRNQNB-RSZZKFOTSA-N	807.931	3.156	0	1	KGAF	
COC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC	195300875	KTXGACXSTRPXFW-MUKRTIMBSA-N	981.943	3.361	0	1	KGAF	
COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(CC2CCN(S(C)(=O)=O)CC2)C1=O	205939789	NQXPWUXNXKQULD-DXIQOCIQSA-N	542.746	3.185	0	1	KGAF	
Cn1nccc1Cc1cnc2c(c1)cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)N1CC(C)(C)C1	221749431	NPLNCYGYEWICEO-UHFFFAOYSA-N	533.032	3.173	0	1	KGAF	
CC[C@H](NC(=O)[C@H](N)[C@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	253861060	ZAUCAQQIQLXSFM-GDZXGLFHSA-N	628.767	3.103	0	1	KGAF	
C/C(=C/CC[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]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O)C[C@]12C)CO	255226545	LJXHGBBGOLNHCU-CMFRLUHXSA-N	638.883	3.297	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2	299882896	QMPLOKJGPGOIMT-CLLDFNAGSA-N	560.736	3.402	0	1	KGAF	
CC1(C)[C@H]2CC[C@]1(C)C[C@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@H](Cc1ccc(=N)[nH]c1)C(=O)O	473113278	IHZPIKIYQNIWSX-IRSJDDIFSA-N	513.683	3.459	0	1	KGAF	
CSc1ccc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1	587127099	RMZCKEWXUHBKMN-QBCKSJLUSA-N	883.907	3.427	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(C(F)(F)F)c2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290524	JIOZCUXJFWSRPL-OLWZCUMPSA-N	624.948	3.309	0	1	KGAF	
O=C1c2ccccc2[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cccc(Cl)c21	587291276	OEFNYAUDCWOGON-RRLNBCJNSA-N	659.043	3.038	0	1	KGAF	
Cc1cc(I)cc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1NC(=O)C(F)(F)F	587292177	FARCQBXWMFYAFW-NYQAFNDESA-N	787.478	3.225	0	1	KGAF	
Cc1cccc([C@@]2(c3cccc(F)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587293883	KPYYIOPMFFZIMT-LMQCMXTLSA-N	630.621	3.287	0	1	KGAF	
CC(C)Cc1cccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587311263	QDHULOCTFVFQBG-ZKMUMBDFSA-N	592.641	3.010	0	1	KGAF	
C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@]4(C[C@H]3[C@@H]1CCC2=O)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]4[C@@H](c1ccc(O)cc1)O2	587317986	ZOFSRUGNZNMUHS-WTKCKREXSA-N	700.737	3.380	0	1	KGAF	
CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587842217	SWBHPALPCGJZFL-GYCJOSAFSA-N	555.466	3.340	0	1	KGAF	
COc1ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)cc1NC(=O)OC(C)(C)C	653872968	GCSKVSGYMIZPGK-UHFFFAOYSA-N	510.643	3.457	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12C(=O)c1cc(O)ccc1O[C@@H]2c1ccc(O)cc1	961783303	MERZJLGGHUTEIX-VQFKZKQZSA-N	621.646	3.001	0	1	KGAF	
O=C(NCCCN1CCOCC1)c1cc([C@]2(c3ccc(F)cc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c[nH]1	962968494	OOFQZLROJCONHJ-LXFBAYGMSA-N	577.003	3.428	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2C[C@@H]3CCCN[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772641454	ZVECZAKPYAYDBN-HNAYVOBHSA-N	570.988	3.310	0	1	KGAF	
Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](NC(=O)[C@H]4CCOC4)C3)ncnn12	1857766485	VIIUYVRGTOACIA-HKUYNNGSSA-N	540.550	3.250	0	1	KGAF	
CC(C)(O)[C@H]1[C@@H](O)C[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6OCCO)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	2356432158	QWJFFNXSWQZKKL-JCCTZCIGSA-N	682.936	3.004	0	1	KGAF	
C[C@H]1O[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[C@@H](O)[C@@H]1O	2356565065	NQOMDNMTNVQXRR-JZJKCBLMSA-N	504.664	3.485	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](c3ccoc3)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@@H](C)[C@H]1O	2356600884	CYXFQNHBKNUWEH-UOPDHZHMSA-N	755.943	3.226	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]2(C)[C@@H]1OC(=O)c1ccccc1)[C@H]3O	2356637982	NNIHOVDDAZGURH-LMAROYJPSA-N	636.694	3.400	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCCc1nc(-c3cccnc3)no1)[C@@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356767098	PDYWHTKVFDZZRW-BPBZHHCDSA-N	579.661	3.165	0	1	KGAF	
CC(C)C[C@H](N[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](C)C(=O)O	13651468	IBIVKJSACNCNGT-XSEFMFLKSA-N	521.551	3.052	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C=CCOC1	14942902	LYPBPTICLJCIAA-KPBLZALBSA-N	527.706	3.435	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)/C=C/c1ccccc1	26183683	ZRSRLNHUIZDCGT-SGNYUJCFSA-N	511.622	3.048	0	1	KGAF	
CC(=O)OC[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@H](C[C@H](OC(C)=O)C3=CCOC3=O)[C@](C)(CO)CC[C@@H]12	27522961	FTKABJKAMDXZIU-VYWPMRIESA-N	508.608	3.117	0	1	KGAF	
CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)OC)c1	28895239	XAXIRVCTHOAVME-UYAOXDASSA-N	501.967	3.113	0	1	KGAF	
C[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1	28950676	YAMNDFFLOPYHJZ-WIYYLYMNSA-N	514.088	3.329	0	1	KGAF	
CCCC[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@@H]2C[C@H]2C)nc(N(C)S(C)(=O)=O)c1	28953580	MSSOOXCWRUWADA-SEVLPDGMSA-N	507.726	3.465	0	1	KGAF	
CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CSCCCc1ccccc1	29570536	YILOECGGEHYBNX-HTLVZCCDSA-N	583.751	3.159	0	1	KGAF	
CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)Cc1cc(OC)ccc1C)[C@@H](C)CC	34802571	UMASYPJHBOWLCA-HVLXEHQLSA-N	505.700	3.275	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](c2c[nH]c3ccccc3c2=O)NC1=O	36338735	PTHPLNHMLCUQHG-MTLVRJBWSA-N	607.752	3.025	0	1	KGAF	
COc1cccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)c1	44430415	YAOSRECXNLRTGR-FQEVSTJZSA-N	547.659	3.016	0	1	KGAF	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C12C[C@H]3C[C@H](CC(CNC(=O)[C@@H](N)Cc4ccc(O)cc4)(C3)C1)C2)C(=O)O	49778307	LXNMIMAPNBPPFF-YKEPCSEUSA-N	650.842	3.015	0	1	KGAF	
COCCCN1C(=O)CO[C@@H]2C=CC(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@@H]21	64436444	YRPYLNFZCQQUNP-FRVZOEQDSA-N	621.731	3.089	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)CSC(=S)c3ccccc3)nc(NC[C@@H](C)O)c2cc1OC	82118743	UXGVBTHBONLTFX-MRXNPFEDSA-N	529.688	3.467	0	1	KGAF	
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1	82175563	MIWPHKKTILHSTN-CPCREDONSA-N	707.719	3.020	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1	95838174	XSAPARVONWBHKR-KKQCDPINSA-N	625.810	3.174	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95861408	YSVOKJWJLAKWCL-NOUQMAPCSA-N	651.786	3.434	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95861630	CDDVQLFIGWDKFX-QQMNAOGKSA-N	543.608	3.429	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1	96270869	YZNJXTBHSBTOBC-JWQCQUIFSA-N	538.688	3.005	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621392	NBQYCJKQZZPCHR-KYJUHHDHSA-N	605.688	3.484	0	1	KGAF	
Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1	142223252	JKQWZANTQIVDTL-HNNXBMFYSA-N	523.878	3.046	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](C(=O)O)c2cccc(Cl)c2)c2ccccc21	148162185	AJHKMZGEDBFFOL-MDASCCDHSA-N	501.902	3.108	0	1	KGAF	
O=C(N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1)C12C[C@@H]3CC1C[C@H](C3)C2	205364391	YRGDJYHSCJUVOB-HEWVPPBLSA-N	641.750	3.376	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@H]4C	255280439	XHJIRIRXDDQJLC-QCPJQDIZSA-N	851.855	3.042	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O	299883786	RZTGFRGAFUGHGA-RWUBSVTLSA-N	520.674	3.425	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)[C@H](C)O)cc1	586934283	FGJDFPIZRQASBE-RCDICMHDSA-N	551.046	3.426	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(F)cnc4[nH]3)c2)cc1	586952540	HUZMHRDUSDICTC-HJWRWDBZSA-N	552.588	3.395	0	1	KGAF	
C[C@@]1(c2ccc3ncc(Br)cc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284754	DJFPLMQHHUAZPP-WQXFPOCQSA-N	666.477	3.122	0	1	KGAF	
Cc1c(Cl)ccc2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[nH]c12	587286755	SEXZCJYYJINEPV-UGECXMDZSA-N	610.015	3.080	0	1	KGAF	
Cc1cccc2c3c(ccc12)C1=C([C@@H](C)CO1)[C@]1(Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C3=O	587318243	ZSPONPGWXKCCSG-PSJXYUDRSA-N	694.689	3.370	0	1	KGAF	
CC(C)C(=O)O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)S(=O)(=O)O	1772654147	YGFDVHKFCKBCPR-IQZMFCRQSA-N	630.160	3.329	0	1	KGAF	
O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	1857545593	IBZFGHOJRLEBHD-FQEVSTJZSA-N	519.023	3.006	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)OCOC(=O)C(C)C)c(OCC)c2)o1)[C@@H](CC)N(O)C=O	1857561143	KYHRQHJQIHEPGS-DMTNHVFBSA-N	732.784	3.245	0	1	KGAF	
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@H](c2ccc(F)c(CC(=O)N(C)Cc3ncc(C)[nH]3)c2)NC(=O)N1	1857757857	PIQJDFQLRVGKOS-VWLOTQADSA-N	530.564	3.201	0	1	KGAF	
N[C@H](CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](CC(Cc4ccncc4)=C[C@H]3C(=O)O2)CC2CCC(CC2)C12CCCC2)C(=O)N[C@H](O)C(=O)O)C(=O)O	2356293967	RAJCFPQPXUTUHI-OGBLXRCZSA-N	724.877	3.066	0	1	KGAF	
CC[C@H](C)[C@H](N)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)Nc1ccccc1C(=O)O)[C@@H](C)CC	2356329240	ZFPYFFGAVOIWOP-GQXHZXIQSA-N	524.662	3.297	0	1	KGAF	
O=C1N[C@H](Cc2cccs2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6cccs6)C(=O)N5[C@@H]3Nc3ccccc34)C[C@H]12	2356456298	YIZDINXMVMHDJP-OCRIGSLRSA-N	676.824	3.173	0	1	KGAF	
CC(=O)OC(C)(C)[C@@H]1O[C@@]23O[C@H]1CC[C@@H]2[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O	2356494849	UXFGCQAPZOJGMS-HXJGXCLRSA-N	646.818	3.366	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](Oc2c(C(C)C)cc3c(c2O)[C@@]24CC[C@@](O)(OC2)C(C)(C)[C@H]4C[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356563600	KJSXTSKECSXGTJ-ILCONPCHSA-N	720.765	3.378	0	1	KGAF	
CC(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(C)=O)c([C@@H]4O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c3o2)cc1	2356733641	LOJIVXZPUZDTEA-LAGYVFBOSA-N	626.567	3.271	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(CO[C@@H]2CCC[C@@H]4C=CC=C[C@H]42)C(C(=O)O)=C3C1	2356780054	KCVNPXUKILEGRD-DVZSGMRXSA-N	580.770	3.034	0	1	KGAF	
CC(=O)Oc1cc(C)c2c(c1C(OC(C)=O)OC(C)=O)Oc1c(c(C)c(OC(C)=O)c3c1[C@@H](OC(C)=O)OC3=O)OC2=O	3978458	WRJZHQYUZXGMTL-NDEPHWFRSA-N	600.485	3.336	0	3	KGAF	biogenic,in-vitro
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccccc1)C(=O)N2	752089	LPVWEMFQRSVWOS-WNJJXGMVSA-N	578.710	3.107	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCOC)C(=O)c1nc2ccccc2s1	13612371	HZJXAXRMAPNSCH-ZRBLBEILSA-N	522.671	3.212	0	1	KGAF	
COC(=O)COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCC[C@H]2O)cc1	15671960	RILLANSALAXAPS-WOJBJXKFSA-N	509.481	3.044	0	1	KGAF	biogenic
CN1C(=O)[C@]23C[C@H]4CC(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	27713596	BYZODIZALFDRTM-MKLOUVIRSA-N	507.631	3.186	0	1	KGAF	
CC(C)[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2CC(=O)O)c1	44305367	LNXGXUXEWRYUPG-JDXGNMNLSA-N	586.689	3.453	0	1	KGAF	
CC[C@H](NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)NCCCCc1ccccc1	49605588	OYIPERZFGHTGQU-ZEQRLZLVSA-N	540.661	3.158	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CC(=O)NCC)CC3)nc(-c3ccccc3)n2)CC1	49670144	KNAFSCAQXWZIFH-MHZLTWQESA-N	679.819	3.320	0	1	KGAF	
C=C(NC(=O)c1ccc2c(n1)-c1nc(oc1C)[C@H](C)NC(=O)c1csc(n1)[C@H](C)NC(=O)c1nc(oc1C)CNC(=O)[C@H](C(C)C)NC(=O)c1csc-2n1)C(N)=O	85808950	OUTWOIXDJMCBPB-YWTKSJFSSA-N	815.895	3.016	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=S)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(C)C	95543120	DCRVGJAIOXSKFZ-DUNHVNQZSA-N	783.005	3.115	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)O3)cc1	95751394	IUQZJOHZICLGIR-OFKKAEEBSA-N	655.836	3.183	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95850559	GFWIMQWOPDKZKD-UMEGOILYSA-N	607.776	3.398	0	1	KGAF	
CN1[C@@H]2CC[C@@H]1CC(Oc1nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc(N3CCOCC3)n1)C2	101429981	LAOASXUCQVXLAY-DHIUTWEWSA-N	558.643	3.122	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccccc1)C(=O)N2	104373352	DQFFBABROUBKHQ-MDZVADFISA-N	544.696	3.482	0	1	KGAF	
COc1ccc(-c2csc3nc(C(=O)NCc4cccc(OCCOc5nc[nH]n5)c4)[nH]c(=O)c23)cc1	114404690	NVAWHTYSJAOPRL-UHFFFAOYSA-N	518.555	3.166	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccc(OC)cc3)nc(-c3ccccc3)n2)CC1	136575285	WEAALMVORVRXSQ-QHCPKHFHSA-N	575.622	3.083	0	1	KGAF	
COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N[C@H]2CCCO2)[C@H]3c2ccccc2)cc1	139679701	HXVLIDJYCOONBY-GNBUDUDOSA-N	547.604	3.215	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@H]2CCCNC(=O)OCc2ccccc2)cc1	164272356	PQRVYXACDOAYKR-BZKUTMRRSA-N	703.793	3.372	0	1	KGAF	
CS(=O)(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1	169698362	YHPLKZYZYCCCIQ-UHFFFAOYSA-N	593.735	3.305	0	1	KGAF	
C[C@@H]1O[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[C@H](O)[C@H]1O[C@H]1C[C@H](O)[C@@H](O[C@@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@H](C)O1	255274937	WDJUZGPOPHTGOT-BAQSMIOFSA-N	764.950	3.247	0	1	KGAF	
CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](CS(C)(=O)=O)CC3)n2)CC1	261144510	NQDDYGCYNZIMTN-MEMLXQNLSA-N	510.664	3.104	0	1	KGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(I)c3[nH]2)C(C)C)cc1	586933750	XEPBMOCCIJIYAV-SFHVURJKSA-N	526.400	3.479	0	1	KGAF	
Cn1nc(-c2nc3c(Br)cnc(Br)c3[nH]2)c(I)c1C(=O)O	587179649	DZFUAQYOTYAQLM-UHFFFAOYSA-N	526.914	3.186	0	1	KGAF	
Nc1ccnc2[nH]c(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)nc12	587221658	IQOVQYBVGQQUHL-SVBPBHIXSA-N	591.672	3.422	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1	587839481	HHMKCENVRVVMKN-HXPMCKFVSA-N	505.431	3.112	0	1	KGAF	
CCOC(=O)C[C@]1([C@@H]2CCOC2)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962957103	STZGMSBINCUTRR-JXEPPCJWSA-N	572.010	3.484	0	1	KGAF	
COc1nn(C)cc1Nc1ncc(Br)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1	1857613558	PCJQEPKPLJLWMX-OAHLLOKOSA-N	568.480	3.448	0	1	KGAF	
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)c4cccc(/C=C\CO)c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	1857650182	CKTDYMNHFKEUCD-XKTYUAGDSA-N	863.954	3.265	0	1	KGAF	
N[C@@H]1CC[C@@H]2CCc3ccccc3[C@@]21C[C@@H]1c2cc(O)c(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2N(C(=O)C=Cc2ccc(O)c([C@@H]3CC[C@@H](CNc4ccc[nH]4)c4nc[nH]c43)c2)[C@@H]1C(=O)O	2356354785	ASHAOUKTPRISEM-QBHWIVCXSA-N	933.028	3.378	0	1	KGAF	
CC(C)=C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@H]4CC[C@@H](O)C5(C)C	2356564990	KQDRBMHUHNJNGK-YOJHZABMSA-N	634.851	3.090	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)O[C@H](CCCCC[C@H](C)O)C[C@H](O)[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	2356634377	FYFLUENRPAAKQH-XVQRPEOYSA-N	518.695	3.231	0	1	KGAF	
CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](O)(CCN)[C@H](C[C@@H](O)C=CC=CC1CCCCC1)OP(=O)(O)O	2356637796	GAIPQMSJLNWRGC-TZCXNXGPSA-N	513.568	3.052	0	1	KGAF	
COc1cc(OC)c2c(c1)O[C@](C(=O)O)(c1ccc(O)cc1)[C@H](c1ccccc1)[C@H](C(=O)NCCCCNC(=O)C(C)=CCO)C2=O	2356649555	PRGTYLFBJVWLAJ-CMKKOEAFSA-N	646.693	3.316	0	1	KGAF	
COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC)nn3)c2)nn1	95545620	FBTQKSMRCNYUNJ-VMPREFPWSA-N	769.857	3.012	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)CC1CCCCC1	95571035	ICTRKSOOJQUIHO-SXDGJLEOSA-N	544.737	3.080	0	3	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](COCc1ccccc1)O[C@@H]2C	199745170	UIUOWHFWMGNBEO-SVMNGQCASA-N	606.672	3.060	0	3	KGAF	
COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C	14947297	RBCPNDRFXKBOQT-CUNXSJBXSA-N	542.654	3.043	0	1	KGAF	
CN(C)CCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O	14962262	AODNSXRVEPZGKQ-PMWYWMMXSA-N	590.508	3.474	0	1	KGAF	
O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4ccccc43)CS[C@H]12	26662474	CMDGYGWCFXLQRR-DENIHFKCSA-O	550.469	3.065	0	1	KGAF	
CCOC(=O)N[C@H](N)c1ccc(C(=O)N(C)CC(=O)c2ccc(OCC(=O)OC(C)C)c(OCC(=O)OC(C)C)c2)cc1	26838846	QDSYWJOCPQOPJV-NDEPHWFRSA-N	601.653	3.006	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1	28003389	FWUSSOHFKULSSA-KYPHJKQUSA-N	536.673	3.353	0	1	KGAF	
CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1	28711542	PDWDPLUBODLERW-UHFFFAOYSA-N	533.422	3.175	0	1	KGAF	
COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC(C)(C)CN(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O	29045025	HHUYKZMAEVYBRK-UHFFFAOYSA-N	615.801	3.300	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC[C@@H]3CCCNC3)cc(-c3ccccc3)n2)CC1	49757305	QUTLHUVBWMSXQZ-BVAGGSTKSA-N	609.724	3.171	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](COC(=O)N[C@H]4C=C[C@@H](O)CC4)OC3=O)cc2F)CC1	49771213	ZIZKPNXWFZGRKZ-DFQSSKMNSA-N	534.585	3.014	0	1	KGAF	
CCOc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@H](CC)COC)C1	82201535	WUQUFLXKLMNQDE-LJQANCHMSA-N	535.645	3.131	0	1	KGAF	
CC(=O)OC/C1=C\[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)/C(OC(C)=O)=C(/C)[C@@H](OC(C)=O)C[C@@H]1O)C2(C)C	85639280	PWYWKQLSVHAYNO-GXFLAGEESA-N	636.691	3.167	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95711350	UZJLXWXORSFUFR-UNVFRBQDSA-N	564.726	3.352	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95846345	ZAXVHRFKUROQEE-PFPZSTESSA-N	631.773	3.345	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95847985	FQYQBMSUJNJETQ-AXHZCLLHSA-N	532.601	3.113	0	1	KGAF	
C=CC(=O)N1CC[C@H](N2C(=O)N(C3CCCC3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1	103287256	OREFCTWERPKHHA-DEOSSOPVSA-N	560.703	3.452	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	104392539	QIRVSEJJNCCZBA-TZRRMPRUSA-N	606.786	3.420	0	1	KGAF	
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Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12	150528713	AUYIPDOMSJCFJD-UHFFFAOYSA-N	903.135	3.179	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccn3)C(C)=C1C2(C)C	169304659	AOIBQTURKXOCIP-JKZNWJFHSA-N	854.906	3.131	0	1	KGAF	
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COc1cc(Br)ccc1OCCN[C@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1	221762941	SFTUKEODVLRSBF-MRXNPFEDSA-N	504.425	3.493	0	1	KGAF	
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CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C\c1ccccc1)C[C@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@@]12O	263637558	NXDYHYDLOHUSEW-CBNHVVDZSA-N	510.627	3.095	0	1	KGAF	
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CN(C)/C=C\[C@]1(c2ccc(Cl)cc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285975	OCTXOIYPQWJZRG-LOCXGFAMSA-N	660.503	3.174	0	1	KGAF	
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COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCCN2CCOCC2)C4)c2ccccc12	1772619734	YRXXMCJCLBUWIK-HXUWFJFHSA-N	504.656	3.447	0	1	KGAF	
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C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)C[C@H](O)[C@H]1O	2356508293	DZQHIQWATQNREF-RMKFYIRISA-N	502.648	3.405	0	1	KGAF	
COC[C@@H]1O[C@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC4CCN(C(C)C)CC4)nc32)[C@@H](O)[C@H]1O	2356550832	ZXBZAYAHKFDODW-PKAZXPJPSA-N	615.779	3.298	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)[C@H](O)C[C@@]2(C)[C@@H]4C[C@H](O)[C@H]3C1(C)C	2356552250	KILZIJKCZIGLFJ-VGQIQPEPSA-N	664.877	3.471	0	1	KGAF	
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CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1O	2356687813	CEMJRABGGWOEJQ-CWZQAVPMSA-N	634.851	3.463	0	1	KGAF	
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CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CNC(=O)Cc1ccccc1	26836042	HXPHDFNBCJDCQB-AVVHONGESA-N	721.924	3.287	0	1	KGAF	
C[C@@H](n1cnc2cc(-c3ccc(-n4ncnn4)cc3)sc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	29550561	KDZPKVYWCNGDKC-SGANQWHYSA-N	547.551	3.119	0	1	KGAF	
CCOCCOC(=O)C1(C(=O)OCCOCC)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1	29561558	DHVRZWGUXZXISF-XXBNENTESA-N	566.047	3.221	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)C1CC1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC1CC1	49889200	CGPVPADHXXIKON-DYFQPDDQSA-N	705.922	3.080	0	1	KGAF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	95544648	XGOFEAGVTCKQCQ-ZJANLYQDSA-N	833.081	3.285	0	1	KGAF	
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COc1cc(OC)cc(C(=O)OCCCN2CCN(CCCOC(=O)c3cc(OC)cc(OC)c3)CC2)c1	95755446	CZVASDXYRSDGAB-UHFFFAOYSA-N	530.618	3.133	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809671	KXHVQXLYWFXFER-GTNJKRJXSA-N	609.749	3.245	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1	95848147	LBFGSGPAKMVNIQ-UETOGOEVSA-N	631.773	3.345	0	1	KGAF	
COCCOCCOCCOCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2	103298088	ROLBDRNTUGDBGE-UHFFFAOYSA-N	512.579	3.163	0	1	KGAF	
COC(=O)NC(=N)c1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCC5CCNCC5)CC4)CCC3)CC2)cc1	150347308	HGMFIDAVJXUGTM-YALZGCRRSA-N	755.918	3.277	0	1	KGAF	
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CC[C@H](C)[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)CC)NC1=O	150610058	ZRUWIHBPYXPATI-GZLBNYSRSA-N	873.090	3.313	0	1	KGAF	
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CC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	261182887	WMHWGMQPNICOEQ-OBBCHVIHSA-N	599.773	3.160	0	1	KGAF	
CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@H]3C=CC=C[C@@H]32)[C@H](C(=O)NCC(F)(F)F)C1	299806479	SFKIFCAHZIYKHM-ZMPFWBRISA-N	725.809	3.324	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)N[C@H]5CCSC5=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	299848435	FPEZFDXVLJDJAM-QAENSAHESA-N	854.083	3.395	0	1	KGAF	
COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCO2	299856556	JUJRMDZBUGOSTC-UHFFFAOYSA-N	539.975	3.238	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)Cc3ccccc3OC)C2)c1	299881651	OJFGDIWSBGVOAC-KWXIBIRDSA-N	518.610	3.282	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4ccc(OC(C)C)cc4)C3)nc(NC[C@H](C)O)c2cc1OC	299883388	RGMKCGIAQIVLIB-PKOBYXMFSA-N	509.607	3.236	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1	473128620	CXZADUHFQISBLK-ADSBAMQRSA-N	675.714	3.416	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Cl)c(F)c(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291237	OKOQKOAPRFOXGH-OLWZCUMPSA-N	609.386	3.083	0	1	KGAF	
CCOC(=O)C[C@@]1(c2cccc(OCc3ccccc3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305057	DDQPONAANUXZJF-XJYGMDQQSA-N	714.720	3.324	0	1	KGAF	
Cc1ccc([C@H](O)[C@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587315728	HWXZJSXAZBDXLI-IYJWFMSZSA-N	656.684	3.142	0	1	KGAF	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21CC(=O)c2cc(C)cc(N)c2O1)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1	587389252	JNPRLJGAGQVZRP-FPAIKOTKSA-N	774.820	3.121	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1	587759033	ZXFZKLMNFKLYOF-XHCCPWGMSA-N	611.505	3.483	0	1	KGAF	
CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3	587773554	ZNYKRIQTFWTTSB-OCDDVZBJSA-N	546.393	3.408	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)c3ccc4ccc(C)nc4c3O)cn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	653739057	NOJZHCJKCFAVDW-XSPPSTBBSA-N	641.655	3.071	0	1	KGAF	
CCc1cc(-c2noc(-c3ccc(C)c(CNCC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	653844303	MACGAUUTJVFDLK-DEOSSOPVSA-N	510.635	3.177	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1cccnc1)c1c(N)sc2c1CCC2	962039855	BLCIHISYHCQTSN-ZTMGNVKNSA-N	595.725	3.198	0	1	KGAF	
COc1cnc(-n2cnc(C)n2)c2[nH]cc([C@@]3(C(=O)N4CCN(C(=O)c5ccccc5)CC4)N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)c12	962774953	YQZQSJUGAUFDIE-JQJBXXCASA-N	672.668	3.335	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12C[C@H](C(=O)OC)C(=O)C[C@@H]2OC(C)=O	962988060	OCLCLJWRZLPEHM-XRQHJSPUSA-N	572.010	3.294	0	1	KGAF	
C[C@@]1(c2cc(Br)ccc2S(C)(=O)=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963667378	OECXMGJGTADSGB-VMODYCNZSA-N	587.492	3.148	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Br)cc1Cl	1772602830	GIAGFAOZEOTHCR-WMZOPIPTSA-N	569.865	3.253	0	1	KGAF	
CC[C@@]1(OC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	1857540205	SZLOCKMTIZPAMC-JEXURCFTSA-N	574.659	3.356	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc23)NC1=O	2356657193	XGDLDPOMNWGMAL-ZLGDNHNNSA-N	630.749	3.050	0	1	KGAF	
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	2356747894	FHGXOSLYDKHPCO-ZGBKXNSBSA-N	568.586	3.223	0	1	KGAF	
CCOC(=O)C1=CC(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OCCCO)C[C@@H](C(C)(C)O)O3)O1	2356830548	JJOYIWLCTJQVTD-CHJDUVSTSA-N	587.669	3.066	0	1	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccccc4)cc3)[C@@H](CC(C)C)C2=O)nn1	72141927	WKPNWAUXRIOIHK-MHZLTWQESA-N	555.701	3.155	0	3	KGAF	
O=C(OC[C@H](NS(=O)(=O)c1ccccc1)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1	14944097	VMKYWYSMWRGVAG-NRFANRHFSA-N	593.566	3.315	0	1	KGAF	
CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	27104724	OEJIVAWEKRZHJP-ZYADHFCISA-N	675.830	3.033	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1	27900723	IRVGSOYIZUFASQ-CIMGHCHLSA-N	698.902	3.364	0	1	KGAF	
Cc1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1	29315125	MTZGOMUZAAZNCZ-UHFFFAOYSA-N	528.657	3.039	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	58593464	OMVRKRVDDRUXPW-UNGOFPFHSA-N	500.684	3.183	0	1	KGAF	endogenous,in-man
Cc1ccc(S(=O)(=O)N2CC(=O)NC[C@@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1	71332158	YVNHFWMUAVQHFQ-RPLLCQBOSA-N	538.714	3.054	0	1	KGAF	
COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	82071282	XOFWSLSPFATBJU-AWEZNQCLSA-N	513.416	3.477	0	1	KGAF	
O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1	95677464	IBEFNTNFDPOULD-UIAACRFSSA-N	505.395	3.026	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)NC(C)C)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95833043	WIRBBZYHXKWEBD-REHUZNOOSA-N	546.690	3.066	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc4c(c2)OCO4)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95846710	JBQLQJBKRILBSN-GGZJYHEGSA-N	563.655	3.062	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95850541	BFDOTTDVHCNZQH-WCJKSRRJSA-N	530.626	3.205	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	95852408	GAZXHMFIMHCKKU-KKQCDPINSA-N	576.760	3.381	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95862398	KAIFSXNQEUFTRX-XWXLMPLOSA-N	615.709	3.485	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CCN(C(=O)c2cccnc2)CC1	95865286	KBQPHNYVPHPBPM-RUZDIDTESA-N	525.609	3.340	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)C(=O)c1ccccc1	104564188	DTGQSDVZMFEONW-IARZGTGTSA-N	535.685	3.045	0	1	KGAF	
NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1	144529978	KHHNQNYSKXXUCV-NSOVKSMOSA-N	567.646	3.239	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@@H]1c1ccc(Cl)cc1Cl	145820692	HYOCBTTZXCDPCE-FUHWJXTLSA-N	525.414	3.144	0	1	KGAF	
CN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4Br)nc3C(N)=O)cc2)CC1	150035085	QYKSYJHYCDJRQT-UHFFFAOYSA-N	515.437	3.066	0	1	KGAF	
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	169332663	NAIODHJWOHMDJX-AZBODBPBSA-N	507.627	3.061	0	1	KGAF	
O=C(O)CCCCCCCOc1ccc(NC(=O)[C@@H]2C(=O)CN(c3ccc(N4CCOCC4)cc3)C2=O)cc1	169717318	NIBMIJKDDNZOON-MHZLTWQESA-N	537.613	3.498	0	1	KGAF	
C[C@H]1C[C@@H]2[C@@]3(O)[C@H]1OC(=O)/C=C\C=C\[C@H](OC(=O)c1ccccc1)[C@H]1CC[C@@H](C[C@@](C)(O)[C@]4(O)[C@H]5O[C@@]6(c7ccccc7)O[C@@H]4[C@H]([C@@H]4O[C@]4(CO)[C@H]3O)[C@]2(O6)[C@@H]5C)[C@@H]1C	255286751	ZDIWBBJUVBDSOV-BCUNVOCHSA-N	814.925	3.305	0	1	KGAF	
Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)N2	587031437	NQESPEUYLFXZMB-SMEDBKPVSA-N	526.688	3.440	0	1	KGAF	
CC(C)(C)C(=O)Nc1ncc(C(F)(F)F)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291336	ZQYOSSQLPFUTAC-MJBHHAKGSA-N	690.624	3.036	0	1	KGAF	
O=C(c1ccco1)c1cc2ccccc2nc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587302602	PCFZZHZSZLZXGL-VGAFLJQGSA-N	667.623	3.009	0	1	KGAF	
CN(C)C1(C(=O)Nc2cccc(CN3CCOCC3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1	653841684	XEVVSMANPWGFNP-UHFFFAOYSA-N	517.678	3.208	0	1	KGAF	
COCCn1cnc2ccc(-c3cnc(COC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc2c1=O	1772603007	KXZQSWGNJVXBBI-UHFFFAOYSA-N	516.526	3.330	0	1	KGAF	
CCO[C@@](O)(Nc1ccc(C(=O)O)cc1)Nc1nc2c(s1)C[C@H](N1C(=O)c3ccccc3C1=O)CC2	1857656161	COGUISPNQZYVFZ-CPJLOUKISA-N	508.556	3.159	0	1	KGAF	
CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(=Nc5cccnc5)[nH]c4cn3)nc2)CC1	1857766900	NVDFJJCEWNRKLP-UHFFFAOYSA-N	526.649	3.091	0	1	KGAF	
COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc(OC)c1O	1911570947	YIVCBJPEYMTDRH-GKVQRAMASA-N	626.650	3.202	0	1	KGAF	
CC[C@H](C)[C@H](N)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)Nc1ccccc1C(=O)O)[C@@H](C)CC	2356329243	ZFPYFFGAVOIWOP-SZLSCVSRSA-N	524.662	3.297	0	1	KGAF	
CC(C)=CCC[C@](C)(O[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[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)[C@@H]3CC[C@@]12C	2356379996	NUWZVUKAGIYNSQ-AFSCZCJISA-N	769.026	3.177	0	1	KGAF	
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@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	2356441738	CPTSQJGFTGGYMW-NBRAVNKPSA-N	764.950	3.469	0	1	KGAF	
O=C(C[C@@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)NCCO	61948517	UTXXBPIQUMLLMT-QKCFLOPMSA-N	510.606	3.110	0	3	KGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O	4077115	GRUOPCCKRJXKGY-NWSQWKLXSA-N	529.435	3.400	0	1	KGAF	
CCc1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1	13589356	JIOYUZWMHSSLSD-GOSISDBHSA-N	513.570	3.153	0	1	KGAF	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3C[C@H]2CC(N)=O)c2ccc(C)cc2)cc1	13677337	JUJUCUQAMNQELN-DEOSSOPVSA-N	521.639	3.418	0	1	KGAF	
COCCOCCOCCOCCN(C)S(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1	14945910	AMOZPNFTPZCWKP-FXBPSFAMSA-N	576.697	3.018	0	1	KGAF	
COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)cc4)cc3o2)cc1	14980334	PEWNPFQOJLWZAH-UHFFFAOYSA-N	532.505	3.082	0	1	KGAF	
COc1ccccc1NC(=O)N1CC[C@@H](CC(=O)OC(C)(C)C)[C@@H](CCN2CCC(C(N)=O)CC2)C1	20462890	GUIXBMUPRDLOSD-SFTDATJTSA-N	502.656	3.484	0	1	KGAF	biogenic
CC[C@H](C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C1=O	26569917	YLERTPVDPYZKJN-XTPLGNKUSA-N	644.817	3.122	0	1	KGAF	
O=C(N[C@H]1CCc2c[nH]cc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1	27880536	FUSSUKRVZOTIPU-VJGNERBWSA-N	540.730	3.438	0	1	KGAF	
COC(=O)c1ccc2nc(C(=O)[C@@H](Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)oc2c1	28757236	GYENOOFREWMDFR-HSZRJFAPSA-N	569.549	3.170	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C(=O)Cc1ccccc1)[C@@H](O)C(=O)O)C(C)C)C(=O)N(C)c1ccccn1	28763044	WVFVYHKXJBDHSE-WQZFRIBXSA-N	668.832	3.003	0	1	KGAF	
N[C@H]1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)C1	29040626	PVXNNCDQTCGDOV-IBGZPJMESA-N	521.528	3.224	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1	43322857	ZDFGKRBKHGJHPV-JNVXURMUSA-N	606.716	3.379	0	1	KGAF	
COc1cc2c(cc1OC)[C@H](CC(=O)NCCc1ccc(C3=NCCN3)cc1)N(S(=O)(=O)c1ccc(C)cc1)CC2	44281840	PRHQWTQLZYATIB-MHZLTWQESA-N	576.719	3.399	0	1	KGAF	
CC1=C(C(=O)NOCc2ccccc2)[C@@H](C(C)C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C(C)N1S(C)(=O)=O	49803685	ZVIDZRYPRXMIFU-NHKHRBQYSA-N	624.804	3.170	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OC1CCCCC1	64548840	BNZYKDRIMIOUSH-KDFBYGIPSA-N	603.968	3.234	0	1	KGAF	
Cc1ccc[n+]([O-])c1C(=O)N1CCC(=CC(=O)N[C@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1	72190104	AINQBHMFEKHERT-SANMLTNESA-N	502.590	3.474	0	1	KGAF	in-vivo
CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC	95546541	YTGBNPLWRGBBLZ-YJPIKPAVSA-N	851.014	3.294	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95835994	LPGYQMOCGVTLEG-UMQWNRPGSA-N	647.772	3.045	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95836328	GLNHPLWVCHUFHB-BNJIMDBKSA-N	592.653	3.094	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95859280	YFTRPLDSKVYZRV-DPOKWSEZSA-N	615.709	3.485	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95867131	CFOMXGLRUGTVCI-KYTVRQNUSA-N	518.614	3.073	0	1	KGAF	
O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1nnco1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)C[C@H]1C(=O)NCC(F)(F)F	96142889	NTTQUWRNOYSEQB-DYBWSJNHSA-N	747.171	3.368	0	1	KGAF	
CCOC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)cn2C)cn1C	96914581	KDHTXIUCPIJTET-NRFANRHFSA-N	728.767	3.300	0	1	KGAF	
CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@H]2[C@@H]1[C@H]1CC[C@@H]2C1	101995064	AVIHKVSTIDETJB-MKKLKVPQSA-N	536.676	3.076	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621305	PRXNHPVTFNYUDH-STXQHDJLSA-N	610.708	3.233	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	104623835	OMMIPXQHSNPZRP-WSHBGFIESA-N	558.635	3.419	0	1	KGAF	
Cc1nc([C@@](C)(CS(C)(=O)=O)NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3(F)CCC3)cn2)no1	146482528	FHCCSAPYZNRLDD-BBATYDOGSA-N	508.494	3.141	0	1	KGAF	
CN(C)CCNCc1cc(Cl)c(F)c(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1	148123497	NGYZEWVXKQXVIR-JPYJTQIMSA-N	576.048	3.273	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)C[S@@](=O)c1ccccc1	169320520	XZBCGUXXUAPSJX-MDEYCLEXSA-N	573.756	3.327	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1c2cc3c(c4c2[C@@](C(=O)C(=O)OC)(CO4)/C(=C/C(=O)OC)C[C@@H](C)[C@H]1C)OCO3	238732251	JXMLIDFLHAGBOD-FMCWIFJLSA-N	516.543	3.193	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC[C@@H](C1)OCC=Cc1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1	254086068	DOPFAJXYFJSQLF-NRUQNXKQSA-N	834.993	3.436	0	1	KGAF	
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@@](C)(CO)[C@H]5[C@H](O)C[C@]43C)[C@@H]2[C@@H]1O	255225488	LAWNQNSEWSQLCF-HPNQYNTFSA-N	520.707	3.118	0	1	KGAF	
CC[C@H](C)C(=O)Nc1ccccc1C(=O)OC[C@]12CC[C@H](OC)[C@]34[C@H](N(CC)C1)[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC	255271323	UGBGCBBEWZXOQZ-DLXRNCRTSA-N	670.844	3.120	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O	255274019	VSYAVGJIENUTGR-SLHRYBJESA-N	642.794	3.406	0	1	KGAF	
CC(=O)O[C@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1OC(C)=O	255286034	YWTUZIXCNQDLDQ-MTMCHFOJSA-N	967.156	3.126	0	1	KGAF	
C[C@@H]1CC[C@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@@]6(C)[C@@H]5CC[C@@]34C)N2C1	257442613	IDGKMGZVTKHZDA-OQJAGYLRSA-N	559.788	3.479	0	1	KGAF	endogenous,in-man
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	299873750	AGOBZCRAADHIGE-LFWOZUSOSA-N	525.115	3.108	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(CCC(=O)c4ccc(S(C)(=O)=O)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586926194	LQFLHXHXQZXMBQ-UHFFFAOYSA-N	593.687	3.381	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)ncc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129593	XLSAEOZGTVVJFY-MNUOIFNESA-N	906.798	3.119	0	1	KGAF	
CCCCC/C=C\CC[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312340	NJCVVCWEIHFUAB-NSGZVIKMSA-N	570.635	3.181	0	1	KGAF	
Cc1c(C)c2ccc(O[C@H](C)[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(C)c2oc1=O	587316446	QXZAZKFCZHRSOM-FVRQKRESSA-N	690.698	3.154	0	1	KGAF	
Cc1nc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cs1	587321166	RMTWHTAWZVMEIH-GVRAXXFJSA-N	625.677	3.131	0	1	KGAF	
Cc1nc(N)ncc1[C@@]1(C)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962938416	WHASUWRJRDJZNG-JCJYLGLSSA-N	536.972	3.243	0	1	KGAF	
Cc1cc2c(c(C)c1Br)[C@]1(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc31)C(=O)N2	963706682	XBIBOTFEHHPJSN-VPYPWEPUSA-N	564.436	3.294	0	1	KGAF	
COc1cc(CC[C@H](OCO)[C@H]2[C@@H](O)[C@@H](Cc3cc(OC)c(O)c(OC)c3)[C@@H](O)C[C@H]2Cc2ccc[nH]2)ccc1O	2356299746	NXIAWQLZCUPHHI-WFQRGKAMSA-N	571.667	3.179	0	1	KGAF	
CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]3[C@@H](OC[C@]13C)[C@@H](O)[C@@]1(C)C3=CC[C@@H]([C@H]4CO[C@H](O)C4)[C@@]3(C)CC[C@@H]12	2356375329	ZEXZVHYODLRTMZ-KVRWSQHXSA-N	532.674	3.379	0	1	KGAF	
CCCCOC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]34C)C2(C)C)[C@@H](O)[C@H](O[C@H](OCC(=O)OC)C(=O)O)[C@H]1O	2356454691	SZEQSAPRFOQTFH-SOLHEDMSSA-N	997.182	3.292	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2NC1=O	2356648190	QXFNIDXRPPEGFB-LUPRTXKKSA-N	654.853	3.073	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)OC1=O	2356716168	FAZZMEBXTMSOJN-RYFNLYJQSA-N	609.672	3.370	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@@H](C4(c5ccccc5O)CCCCC4)C=C[C@]32C(=O)O)ccc1O	2356864969	WIFCSHNOLPGGBH-KXUFDXAQSA-N	839.895	3.163	0	1	KGAF	
Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)C(C)C)no1	3982167	JSRGYHSFBFMYLG-GGHZGINBSA-N	662.744	3.108	0	1	KGAF	
O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2ncsc2c1	13436109	VVILZPGXJJNTRY-UWJYYQICSA-N	507.616	3.163	0	1	KGAF	
COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)c3ccccc3)CCCNC2)C(=O)O)cc1	13488153	ACPZTVFLIFYRRX-CUBQBAPOSA-N	522.623	3.070	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](c2cn(C)c3ccccc3c2=O)NC1=O	27553186	MBUPURNAOZZFIU-XFOPQCFPSA-N	621.779	3.036	0	1	KGAF	
Cc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NS(=O)(=O)N2CCCCCC2)nc1C(=O)O	28109998	SUIZQMMARZLPOK-PKTZIBPZSA-N	558.705	3.423	0	1	KGAF	
CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1C[C@@H](O)[C@H](n2ccc(N)nc2=O)O1	28123597	QJSSSPMWZYWGLQ-LZLYRXPVSA-N	595.677	3.244	0	1	KGAF	
Cc1cccc(NC(=O)Cc2cc([C@@H](CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1	28571583	JLZIFHBFOCXHRG-GOSISDBHSA-N	515.526	3.352	0	1	KGAF	
COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c3ccccc3c(=O)c2C)cc1OC	28979719	LQNSXPJEKWTUPK-QHCPKHFHSA-N	527.577	3.080	0	1	KGAF	
CS(=O)(=O)c1ccc([C@@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1	40567787	WDQQGNUJUAWECX-DPZBCOQUSA-N	500.636	3.355	0	1	KGAF	
CN1C(=O)N(C[C@H](O)CN2CCN(c3ccccc3F)CC2)C(c2ccccc2)(c2ccccc2)C1=O	64540995	ZTMOGXXMLUCQMX-XMMPIXPASA-N	502.590	3.146	0	1	KGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95600752	JTCZGLOUSBJUER-HYFFOGBASA-N	553.530	3.337	0	1	KGAF	
COCC(=O)N1CCC2(CC1)CN(Cc1cccc(OC)c1)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95664478	QEPXLKNWCAXBHK-RUZDIDTESA-N	507.631	3.251	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95753537	SFUGSXPFEQWGAS-NBTLCYJSSA-N	721.899	3.346	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95837892	WEPIMXJLENMARA-CUVVAGTFSA-N	605.710	3.167	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1	95901495	SGAJFFANPLXWDT-CLKGCZJISA-N	518.607	3.460	0	1	KGAF	
CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@H]2CCCC[C@@H]21	100425198	QTDPGMAKDPBABE-RDJZCZTQSA-N	524.665	3.220	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc(Br)ccc2F)CC1	104213929	BYUAFDSCQZPNLQ-UKILVPOCSA-N	546.485	3.500	0	1	KGAF	
CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1	104336692	NELUEWFQDXZJCP-CMSWSFRRSA-N	610.752	3.448	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC	104337368	MWPJKLPUJBHEAH-VAPDBKPJSA-N	578.776	3.253	0	1	KGAF	
COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1	104764141	NAPLNGNPLSAFBD-RICLLAHFSA-N	573.646	3.408	0	1	KGAF	
O=C(NCCCC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCOCCN1CCNCC1)OCc1ccccc1	104947591	LTDGDXHMHNXFOU-MHZLTWQESA-N	623.776	3.470	0	1	KGAF	
N#CCC1(n2cc(-c3c(F)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccncc3F)CC2)C1	118806458	LHBDJRDLYJGHQC-UHFFFAOYSA-N	502.529	3.329	0	1	KGAF	
COc1ccc(OC)c(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c5cccs5)c5ccco5)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)c1	169360052	KBJVAMAPTOGVKJ-NYUQXHRYSA-N	909.960	3.407	0	1	KGAF	
C/C=C/[C@H](NC(=O)OC(C)(C)C)[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	169371292	VARMQVXHTWHHLL-WJSOFCKJSA-N	819.942	3.300	0	1	KGAF	
COc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1OC(C)=O	238743307	IIIHEYXVJMGYQA-UHFFFAOYSA-N	542.449	3.095	0	1	KGAF	
C[C@@H]1CN(c2ccc(C(=O)N3CCC[C@H]3C(N)=O)cn2)CC[C@H]1C(=O)COc1cccc2ccccc12	261174799	UOVRUCQCDIYKSY-CKUXNOBLSA-N	500.599	3.435	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	299883339	RDXYNKMGNLCCPV-STVNMGNLSA-N	510.679	3.286	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Br)ccc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281294	CQFPVJXSTISMIP-ABPSVTMWSA-N	635.847	3.053	0	1	KGAF	
C[C@]1(c2ccc(NC(=O)c3ccc(Br)o3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282860	BTAIVFYOSQRIIL-GZFCLSPJSA-N	724.513	3.419	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccnc2Oc2ccc(Cl)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587284793	HQMHOMWZSPWAGZ-QSPQLFMXSA-N	650.036	3.478	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2cccc(Cl)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287881	ZXKXMGCVRKWVCP-NDEKLWFNSA-N	633.049	3.493	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(C4(C(F)(F)F)CC4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291777	RWYCIZRUGBQHLZ-DDVPJDQPSA-N	630.568	3.231	0	1	KGAF	
CC(C)(C)c1nn(Cc2ccccc2)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587298664	NBAPTDILIPVGHL-YRLAVLCWSA-N	658.704	3.180	0	1	KGAF	
Cc1ccccc1-c1ncc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587323321	ZITJVFSGVHOMGX-FUXHXPLJSA-N	619.648	3.069	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1ccccc1CN1CC=CC1)C1CC1	961779052	ANXOXXPIAKQHQG-IGVZRYHESA-N	578.713	3.404	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12C=CN(CCN(C)C)C(=O)[C@@H]2Cc1ccc(Cl)cc1	961946970	DBUPLECUMJNDDD-IMRGVNHMSA-N	658.199	3.003	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1[C@H](C(=O)c1ccccc1)c1ncc[nH]1	963732925	VCRRGHDXJUJQPI-QEGGNFSNSA-N	524.577	3.231	0	1	KGAF	
CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1	1857543122	KYPRTXHJJCGCSW-UHFFFAOYSA-N	533.589	3.237	0	1	KGAF	
C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](OC(=O)CCCC(=O)OCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)C=CC(=O)O1	1857746860	GLYAEIRGOJGXPF-GBVYHBBISA-N	676.741	3.150	0	1	KGAF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(COC2(C)CCCC2)C(C(=O)O)=C3C1	2356352756	AEYJWORWYUMNJF-IKFWFJJSSA-N	500.684	3.093	0	1	KGAF	
CC[C@H](O)C[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@@H](C[C@]3(O)OC[C@H](C)C[C@@H]3C=CCCC[C@](C)(O)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C=CC(=O)O1)O2	2356465515	XFBIZERUVLEOBM-NIFVMFDYSA-N	726.945	3.408	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C)Oc2ccc(c(OC)c2)C=CNC1=O	2356582280	DLQAPJHZUAUKEW-ISQKCIKKSA-N	661.844	3.379	0	1	KGAF	
COc1cc(C[C@H]2CO[C@@H](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)[C@@H]2COC(C)=O)ccc1OC(C)=O	2356600743	XIPFDPVFJRXXEM-SWHBXMFGSA-N	774.769	3.201	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)[C@H](CO)CC1=CN[C@@H](N)C=C1	2356867425	WRTGRNWNKCDQAH-AQGXHKRYSA-N	604.656	3.262	0	1	KGAF	
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N1C(=O)CN(Cc3ccccc3)C(=O)[C@@]21Cc1ccccc1	38145434	WKQMPGQGTLEGPA-RBUURGHLSA-N	537.616	3.224	0	3	KGAF	
CCOC(=O)c1c(N2CCCC2)[nH]c(=O)c(C(c2ccc(OC)cc2)c2c(O)c(C(=O)OCC)c(N3CCCC3)[nH]c2=O)c1O	5544256	JMPHISJOEQNMGI-UHFFFAOYSA-N	622.675	3.217	0	1	KGAF	
O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCOc2ccc(Cl)cc2CN1	13537335	XJAFWSHUDKSCOF-FQEVSTJZSA-N	516.429	3.262	0	1	KGAF	
CC(C)[C@H](NC(=O)/C=C/c1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O	14945966	YFDZMWCWLDFBJN-UZOSDBDBSA-N	622.770	3.005	0	1	KGAF	
Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN(C)C)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c1	15895353	OMYYDNCOXUGSHA-AYJJYEOXSA-N	536.717	3.285	0	1	KGAF	
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCCCCCCCCCC(=O)O)C(=O)O)cc1	28765603	JWMNAJPDLAOQTN-OAQYLSRUSA-N	566.663	3.389	0	1	KGAF	
Cc1cn([C@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](F)[C@@H]2O)c(=O)[nH]c1=O	29396659	FQCBMKWVZVMSKL-QUUPDEESSA-N	502.542	3.450	0	1	KGAF	
N[C@@H](Cc1cc(I)c(OCCc2ccc(O)cc2)c(I)c1)C(=O)O	36011788	QOJMECIIVGHXAH-HNNXBMFYSA-N	553.134	3.177	0	1	KGAF	
CCCCCn1cnc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)OCCS(=O)(=O)C[C@H](N)C(=O)OCC	49614612	YYNDSHSKKJSUBE-HUBRWUETSA-N	709.778	3.086	0	1	KGAF	
CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)[C@@H](C)OCc1ccccc1	49723175	LRHKKWMJLKMAAE-FKPMJMJOSA-N	672.716	3.049	0	1	KGAF	
COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1	64596926	WWFNUDVADFQURP-RTYWHZNASA-N	622.722	3.294	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C	64653762	LAEIPUYJNBHTFF-QTMWPNOBSA-N	579.742	3.120	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95857230	SAZGMMZFLXOKSB-OWOAZTCBSA-N	546.624	3.384	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1	95885400	HVUATDLDOVDXQF-NXYDZRKXSA-N	518.010	3.196	0	1	KGAF	
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	95913910	ZIKZPLSIAVHITA-HNABCYPOSA-N	532.586	3.210	0	1	KGAF	biogenic,in-vitro
Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1cccc(C(N)=O)c1	96167806	CDBTYZGMJPRYDJ-UHFFFAOYSA-N	531.642	3.217	0	1	KGAF	
CC(C)[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccc2ccccc2c1)C(=O)OCc1ccccc1	96901246	LIPLFCMBGAIRJL-RRUGLXHKSA-N	692.666	3.426	0	1	KGAF	
C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2[C@@H](CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)N2CCO	96903091	NYZHXWITYIYXQL-SEUMPNAMSA-N	536.735	3.365	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(CO[C@H]2CCC[C@H](NCCC(C)C)C2)C(C(=O)O)=C3C1	103524470	KMXAKYGZXXZAIZ-FRRUPNOGSA-N	615.860	3.070	0	1	KGAF	biogenic,in-vitro
COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2	104341749	CNBPZJYPTHPAOO-AHCMPFEKSA-N	566.699	3.134	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104607220	ZQKTXJFBJSJAIA-GRYUFTJMSA-N	514.619	3.036	0	1	KGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CCN(C(=O)C5CC5)CC4)cc(Nc4cccc(Cl)c4)nc23)N1	117823025	FOXRISWDZDPKJJ-GRSHGNNSSA-N	520.981	3.120	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCOC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	169331899	GRIBIYXUFWTHMW-XQKSVPLYSA-N	812.021	3.010	0	1	KGAF	
CNC(=O)N1N=C(c2ccc(N3CC4(CCS4(=O)=O)C3)cc2)c2cc(-n3nc(C)cc3C)ccc2C[C@@H]1C	220977316	XDYFWMUKOAGSNH-FQEVSTJZSA-N	532.670	3.205	0	1	KGAF	
O=C1NCCOC(=O)[C@@H](Cc2ccc(F)cc2)CCC=CC[C@@H]1CC(=O)N(CCO)Cc1ccccc1	254127845	CHFYSNYKNVURIG-JWQCQUIFSA-N	510.606	3.411	0	1	KGAF	
COc1cc(CCC23CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC2)CO3)c2nc(OC)ccc2n1	299866493	VXWNCQDVTWJQBA-UHFFFAOYSA-N	505.575	3.177	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	299877851	HYZIOABJRWKMOJ-SXSPYAJSSA-N	535.110	3.029	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2CC[C@@H](F)C2)CC3)c1	473194894	UUNADMWTAYBZLA-ZSQFBXSQSA-N	512.651	3.462	0	1	KGAF	
COc1ccc(Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956977	NIWSYIIJVXBMPM-UHFFFAOYSA-N	506.453	3.232	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203694	HDGGCSBKACGTON-KNPMLNIMSA-N	546.628	3.288	0	1	KGAF	
CC(C)[C@H]1CCc2ccccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587311983	IOHJOGVQVHOHNO-GSGGFVBJSA-N	604.652	3.010	0	1	KGAF	
C[C@]1(c2cc(Br)c(Br)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312534	BVJPPSWQTKINBF-OTMLEHIVSA-N	700.354	3.398	0	1	KGAF	
Cc1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)cc1	587317961	ZEOMUDFDMOJPGA-NSBDNBHFSA-N	602.592	3.206	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@](Cn1nnc(C(=O)OC)c1C(=O)OC)(c1ccc(OC)cc1)CC2=O	587476371	OTLYNIWNVPBLDY-SANMLTNESA-N	509.515	3.079	0	1	KGAF	
Cc1cc(S(=O)(=O)NCCN(C)C)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O	653662290	WCUSMKPGBOFBGV-SFHVURJKSA-N	524.643	3.290	0	1	KGAF	
CCOC(=O)[C@@H]1[C@H](c2cc3ccccc3[nH]2)N[C@H](c2cc3ccccc3[nH]2)[C@@H](C(=O)OCC)S1(=O)=O	653795622	GSYGVWVLIVFISX-KIHHCIJBSA-N	509.584	3.313	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)c1ccc(C(C)C)o1	961949936	LSGKCRKBORRRQS-MOMDTQCHSA-N	503.599	3.358	0	1	KGAF	
COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2OC)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962924194	NVQSPHKZFFFAQL-FIPFOOKPSA-N	521.522	3.176	0	1	KGAF	
CCCCCC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)/C=C/[C@H](CO)NC(=O)[C@H]1CCOCc1ccccc1	1772616963	QRLLXXBJMBEDAB-VNTSNCQTSA-N	601.785	3.420	0	1	KGAF	
CN1CCC[C@H]1c1cncc(-c2cn(CCOCCOCCOCCn3cc(-c4cncc([C@@H]5CCCN5C)c4)nn3)nn2)c1	1857548302	PFMSZIDRDITHQX-ACHIHNKUSA-N	616.771	3.277	0	1	KGAF	
CN1CCC[C@H]1c1cncc(-c2cn(CCOCCOCCOCCn3cc(-c4cncc([C@H]5CCCN5C)c4)nn3)nn2)c1	1857548303	PFMSZIDRDITHQX-MEKGRNQZSA-N	616.771	3.277	0	1	KGAF	
CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46C[C@H](O)[C@]23C)O1	1857580830	JCKJKIPZFANDST-ICDHEHDASA-N	506.724	3.407	0	1	KGAF	
CC[C@@H]1OC(=O)C=C[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@H](C)C[C@H](C)[C@H](O)C=CC=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC	2356553100	NQADLTSQCBMZJF-UMOHCTBJSA-N	697.907	3.229	0	1	KGAF	
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)c3c(F)cccc3N[C@H]21	2356621860	SNDWWIJXPJYLSB-OFGCUAIWSA-N	682.756	3.189	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@]2(OC(=O)CC(C)C)O[C@@H](COC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]2OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356673999	YMRWZFPYZFEZPK-IYMMVSKNSA-N	832.890	3.233	0	1	KGAF	
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)c1cccnc1CC[C@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@@]4(C)O	2356690348	UASPCJAJXBQHDM-ZUNVOZHYSA-N	987.961	3.136	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O	2356871076	XXAZBHYOBSBVRO-WREMSHRXSA-N	712.977	3.382	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@H](C)[C@]3(C2)[C@H](O)[C@H](OC(=O)NCc2ccccc2)C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1	95567257	HZRIFMNCJYYBRK-HTFCYMEGSA-N	617.724	3.487	0	3	KGAF	
Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O	786625	COHPCVUKHMEPMM-AHWVRZQESA-N	538.714	3.164	0	1	KGAF	
O=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN(CCN1CCOCC1)c1ccccc1	20463541	KZIOUORHBILLPG-DQEYMECFSA-N	509.647	3.234	0	1	KGAF	biogenic
O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@@H](O)C2CCCC2)c(F)c1	26258516	ASTRIAJTPSIVRW-GIPULPQISA-N	621.628	3.398	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C	26278373	WIDGYARYZOZUDK-SETLSDDGSA-N	588.771	3.336	0	1	KGAF	
Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NC(C)(C)C)cc1	26653767	YTCOHNPTVJAKQB-RJGXRXQPSA-N	511.688	3.292	0	1	KGAF	
O=c1[nH]c2c(O)ccc(CCNCCS(=O)(=O)CCCOCCc3cc4ccccc4o3)c2s1	26949262	ZZPIHHKVQNVOOR-UHFFFAOYSA-N	504.630	3.238	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C	26949294	RMHRIQDSVYDAED-XNGVPNQSSA-N	695.817	3.463	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3[nH]2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	27079290	GOVFYIPWKUFSHK-NGKSUJSQSA-N	652.840	3.348	0	1	KGAF	
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc4ccccc4s3)CS[C@H]12	27760271	GPHAFXZAUZEZOR-VQIMIIECSA-N	503.652	3.431	0	1	KGAF	
CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)OC)cc1	28895136	NETBAEWIBGVYTD-UYAOXDASSA-N	501.967	3.113	0	1	KGAF	
O=C1NC(=O)[C@@H](Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)N1	29123803	HRXNUIDRDQCOBI-CYBMUJFWSA-N	550.090	3.144	0	1	KGAF	
COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccoc3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1	49792766	JNKCJQNSDROUHI-KPNPRUKOSA-N	553.085	3.299	0	1	KGAF	
CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1	73222233	YGRXKACSIZBOQE-RXFGNZNESA-N	579.738	3.453	0	1	KGAF	
COc1ccc(C2=NN(CCCCNC[C@H](O)c3ccc(O)c(NC=O)c3)C(=O)[C@@H]3CCCC[C@@H]23)cc1OC	73258792	CYDUYTLCMWZTJY-RQTOMXEWSA-N	538.645	3.434	0	1	KGAF	
CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cn(-c3cnccn3)cn2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C	95542992	MOZNSNFMPKWEDE-KJNRYQGDSA-N	843.951	3.339	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H]3C[C@@](O)([C@H](C)OC(=O)CCC/C=C/CCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2	95611090	ALOWSUHQHSCKDF-PCGLEOLWSA-N	783.912	3.228	0	1	KGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95731366	HCERARMSZYIAOP-LICKQPHZSA-N	502.633	3.319	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)CC1CC1	95773521	BEJIDMDQQCKBCC-GNBJCERTSA-N	533.666	3.117	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95822263	OWZXPDVXLJNLKX-BURCIIJTSA-N	645.800	3.274	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95826447	YUSDFOHXXUFCGK-QLVXXPONSA-N	595.718	3.467	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95852261	ISYFMJXYMJMUKD-OBWXTZQISA-N	550.077	3.229	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95855086	RBLAJUHVOYBQPD-BALWLHIASA-N	619.737	3.476	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95856997	MWXRWDOSYLDXOS-YDIMBITNSA-N	517.671	3.411	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95859518	GFWIMQWOPDKZKD-ZYLNGJIFSA-N	607.776	3.398	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccoc4)[C@]2(COC(=O)C(C)C)[C@H]1OC(=O)c1cccnc1)[C@H]3OC(C)=O	95913883	QHIFRVWZXVEPKK-IIQYZKLLSA-N	671.696	3.197	0	1	KGAF	biogenic,in-vitro
NCCCOc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(OCCCN)c(OCCCN)c5)nn4)c3)nn2)cc1OCCCN	96933241	AMWNBFDHOJHTMK-UHFFFAOYSA-N	656.792	3.092	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1	104336688	NELUEWFQDXZJCP-JBXWGSRRSA-N	610.752	3.448	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCOCCN2CCNCC2)cs1	104934334	ZIDHXKPPHMUJGK-XMMPIXPASA-N	552.697	3.015	0	1	KGAF	
COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1ccnc3ccccc13)N(C)[C@H]2c1ccnc2ccccc12	140794494	UIHCXYXGFGNYNJ-QYRZKEDASA-N	538.604	3.344	0	1	KGAF	
CC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1	147684509	IUMMDSSCERZSTJ-GOSISDBHSA-N	527.569	3.186	0	1	KGAF	
COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1OC	150534316	OMBMAJUHTNLCKP-HGAQXMRTSA-N	884.000	3.278	0	1	KGAF	
CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1	169299403	YRGVKLWANSKNPM-IUBCVFBCSA-N	564.727	3.070	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccc(O)cc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169314551	VLTJGIYNKLKYDP-MZXODVADSA-N	869.917	3.441	0	1	KGAF	
COC(=O)c1ccc([C@@H]2SCC(=O)N2c2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cn2)c(OC)c1	169335152	NHWYFTNXNJGKEM-SANMLTNESA-N	586.667	3.305	0	1	KGAF	
CCC(CC)[C@@H]1[C@@H](C(=O)c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1	169694819	FRUGYWQPFGZXNP-BJKOFHAPSA-N	503.555	3.283	0	1	KGAF	
O=C1c2c(O)cc(O)cc2O[C@@]12c1c(cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc13)O[C@]2(O)c1ccc(O)cc1	238738859	GTOKLWWBRUCQMG-XZWHSSHBSA-N	570.462	3.402	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccc(N)cc3)c3ccccc3)C(C)=C1C2(C)C	254224058	MRLCSEIPLWDUPY-MZXODVADSA-N	868.933	3.318	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H]([C@H](C)OC(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	255240771	MYNYJQCOFLMCEM-KVFWHTRFSA-N	802.955	3.188	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1	255287497	ZOUJKJNUAOXJGL-JAISTKLBSA-N	650.850	3.001	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O)OCC	299879563	KWFZWQHDRASJBF-CIAFKFPVSA-N	502.589	3.239	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(N)=O)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586911131	QOTRCSHRHUYPNW-ZNDISUNPSA-N	579.694	3.059	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1	587001274	DOVOQERFKUFRDO-UHFFFAOYSA-N	507.410	3.324	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4cnc([C@H](C)O)s4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587021737	KKXODRNQMGSEQB-AWEZNQCLSA-N	510.601	3.338	0	1	KGAF	
Cc1ccc(C(=O)[C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587311221	PKRJNMGDYDAUJH-VXUDEVRBSA-N	654.668	3.291	0	1	KGAF	
COC1=C(c2ccccc2)Oc2ccccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587313158	ADHVTDRSSWYIMF-HAUNLMCJSA-N	668.651	3.199	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(-c4cccs4)cs2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318993	UZLDYNJHVBFTSM-AWDPROAUSA-N	610.662	3.427	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O)[C@@H](C)CC	957950692	IALWZHJCXKDKKG-KZUMOXPBSA-N	887.048	3.061	0	1	KGAF	
COc1cc2c(cc1OC)[C@@](C)(CSc1nnc3n1CCCN3C(C)=O)N(C(=O)c1ccccc1N)CC2	963162563	XQKUDBPKYPTCEU-HHHXNRCGSA-N	536.658	3.340	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC)N(C)C1=O	1772611247	LQGFHEULMHASKI-PBPLDAPSSA-N	536.717	3.097	0	1	KGAF	
CC(=O)N[C@H]1CSC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCNC1=O	1857552465	ANJRWHHLJTWKML-KCHLEUMXSA-N	594.778	3.066	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(C)=O)C[C@H]3[C@@H]([C@H]1[C@](C)(O)C(=O)[C@@]1(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]1[C@H]2OC(=O)c1ccccc1)C3(C)C	1857645311	GCXJISBMJWCIPK-HDEDRUJMSA-N	656.725	3.209	0	1	KGAF	
O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc(Cl)c2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F	1857756890	DBZGRPGJRAMVHU-KRWDZBQOSA-N	544.885	3.356	0	1	KGAF	
C/C(=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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C	1857763588	ZYOMLTOQGOMWAO-RFOSHNIVSA-N	638.883	3.296	0	1	KGAF	
C[C@H](CCCNCCCS(=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]1C[C@H]3O	2356321913	DVMQBKMQYGNHGV-XNZHJKEXSA-N	515.757	3.232	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C(C)(C)O)O[C@@H]3C[C@H]4[C@@H]5[C@H](O)C=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@]1(C)O2	2356458572	PQPVNZKBIQOQRQ-AYJAYIMFSA-N	504.664	3.484	0	1	KGAF	
O=C1N[C@@H](Cc2ccccc2F)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6F)C(=O)N5[C@@H]3Nc3ccccc34)C[C@H]12	2356566628	NSSWCARGHFSRIQ-ARNWARMLSA-N	700.746	3.328	0	1	KGAF	
CC(=O)O[C@H]1[C@H]2[C@@H](C)[C@@H](O)CC[C@@]2(C)[C@H]2C(=O)[C@@H](O)[C@H]3C(=C(CCC=C(C)C)C(=O)O)[C@H](OC(C)=O)C[C@@]3(C)[C@@]2(C)[C@H]1O	2356672202	AFEQECZZRLKRBI-TVWNETOZSA-N	604.737	3.358	0	1	KGAF	
CO[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@H]([C@@](C)(O)CCC=C(C)CO[C@H]5O[C@@H](OC)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]34C)C2(C)C)[C@@H](O)[C@@H](O)[C@H]1O	2356680853	WSHMMKXNPQFVHR-IKHORZAKSA-N	785.025	3.374	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2CCC[C@@]34CCC[C@@H]3C=C[C@@H](C4)[C@](O)(CC(=O)O)CN[C@]3(C)C[C@H](Cc4cccc(c4)C2)N[C@@H](N)C3)[C@H](N2CC=NC2)C[C@@H]1O	2356832514	JVPFQVRKZMUMRK-YAGRBOECSA-N	735.027	3.100	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	61947899	JIVQHRCMRGEILI-HOOSLVGPSA-N	509.603	3.085	0	3	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2cc(Br)ccc2S1(=O)=O	95735634	WSJCKGXDVCNJDF-ZMPRRUGASA-N	541.464	3.078	0	3	KGAF	
CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCC1=CCCCC1	199364780	XOSCRYVWFNHOIN-RUZDIDTESA-N	516.727	3.483	0	3	KGAF	
Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cccc(CCC(=O)OC(C)(C)C)c4O3)O2)c(=O)[nH]c1=O	13561172	GBAQJROIWBIAHA-JRGKHNDISA-N	520.475	3.307	0	1	KGAF	
O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccc(Br)cc1	26183487	XAIVJWNZTMSMKF-FQEVSTJZSA-N	506.422	3.217	0	1	KGAF	
COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)c2ccccc2)[C@H](O)[C@@H](N)Cc2ccccc2)cc1	27554347	FMZBEPMTBRXYIO-PPHPCMLKSA-N	606.727	3.135	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@H]2CCCC[C@@H]2n2cncn2)CC1)[C@H]1Cc2ccccc2CN1	28365564	OUXUPILGGCGFJJ-GKQHHHCTSA-N	576.145	3.001	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(S(=O)(=O)Cc5ccccc5)s4)CC3)c(F)cc2c1=O	28528640	OHZAURAPJLHLKF-UHFFFAOYSA-N	569.640	3.326	0	1	KGAF	
Cc1cccc(CNC(=O)[C@H]2S[C@@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)[C@H](O)[C@@H]2O)c1	49757426	OTLLOWVCQZZFPZ-UGCAPWQASA-N	616.485	3.004	0	1	KGAF	
CC(C)(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)[C@@H]1CSCN1C(=O)[C@H]1CCC(=O)N1	71333109	NCVRPJCPBRDPMA-DESQYWMYSA-N	598.810	3.234	0	1	KGAF	
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)/C=C/c4cccs4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95610395	HCOTUFPPAJHFKW-IFQQTBCNSA-N	823.958	3.299	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C	95687876	IQTMUVYLQOIYPF-FHAGJXEFSA-N	525.650	3.225	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95849513	GVLZCCFCUIIGJF-UZEJHQAJSA-N	555.632	3.329	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O	95860364	XVYOOKZSJKWNFH-HFZPWKHCSA-N	599.692	3.456	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104534742	OMZYGCDMMXCMAX-DNQXCXABSA-N	541.645	3.075	0	1	KGAF	
Nc1nccn2c([C@@H]3CC[C@H]4CN(CCO)CC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	145463315	CSUVRMQWLOXUED-CTNGQTDRSA-N	594.598	3.027	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2	164231581	FKHSPQQQQSCTHN-FQLXRVMXSA-N	667.804	3.427	0	1	KGAF	
OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc4c(c3)[C@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)c2)[C@H](O)[C@@H](O)[C@@H]1O	164696449	FICNVOULKMUCLH-REZQOROLSA-N	616.619	3.124	0	1	KGAF	
CO[C@]1(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	255197809	BDENGJXHUIIQRH-IQAJSEAWSA-N	608.813	3.435	0	1	KGAF	
O=C(Nc1ccc(NC2=NC=N[C@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@H]23)cc1)NC1CCCCC1	299820553	CQPHVBRWENFOLH-NSOVKSMOSA-N	549.720	3.448	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(I)cnc4[nH]3)cccc12	586937453	QQJOLLYCJBDCCI-KRWDZBQOSA-N	606.494	3.065	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OCc4ccccc4)c(Br)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286679	OUESUXJUGGJJDK-NZWDZGGHSA-N	708.514	3.374	0	1	KGAF	
O=C(NCc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1)OCc1ccccc1	587296531	VNKKQOJVMWSQSC-VBCOLLMZSA-N	685.682	3.064	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1sccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1	587843241	HKCYHOQPPXYKDR-VCZCTPPBSA-N	551.463	3.464	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1cccnc1)c1c(N)sc2c1CCC2	962039846	BLCIHISYHCQTSN-SECNDIFOSA-N	595.725	3.198	0	1	KGAF	
COC(CNC(=O)c1[nH]c(C)c([C@@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1C)OC	962705105	JJKRGYUUDWDBDW-ZHRRBRCNSA-N	501.477	3.001	0	1	KGAF	
CC(C)=CCC=C(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]2(C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)C(C)(C)[C@H](O)CC[C@@]12C	2356614851	LDWYLENMYNXSBM-FKYKFKJQSA-N	781.037	3.343	0	1	KGAF	
COC(=O)C1=C2[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)C[C@@H]3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)[C@@H]2CCC1	2356727435	NOVOLPMLVDPXJH-MSEATSBBSA-N	690.695	3.032	0	1	KGAF	
COC(=O)[C@]1(OC)OC[C@@]23[C@H]4[C@@H](OC[C@@]4(C)[C@@H](OC(C)=O)C[C@H]2OC(=O)C=Cc2ccccc2)[C@@H]2O[C@]4(C)[C@H]5C[C@@H](O[C@@H]6OC(C(C)C)=C[C@]56O)[C@]4(O)[C@]2(C)[C@@H]31	2356782157	CYXDEGBJXNDNNZ-OJNPPFRXSA-N	780.864	3.071	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC[C@@H]2N[C@H](C)CC[C@]2(CC(=O)O)CC2=CCNC(N)=C2)c1O	2356846810	OQQSCSNWYITOGJ-LNXCSQSOSA-N	683.799	3.349	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@@]23[C@H](C2=C[C](N)NC=C2)C=C[C@H]3C(=O)O)c1O	2356870877	DOCFZIIJGZOYNS-DKFZVLMDSA-N	807.962	3.119	0	1	KGAF	
COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@@H]1CCCC(=O)[C@@H]13	8018073	HMSNLNAQKOGORB-CDXHUFMXSA-N	530.577	3.114	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)OCc1ccccc1	10743289	VSLIGPCKTAQATB-RHMRMONISA-N	628.767	3.019	0	1	KGAF	
O=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCn1ccnc1	14944692	RCQQOUGGIYVAKT-AATRIKPKSA-N	521.379	3.429	0	1	KGAF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1nnc(S)s1	14948738	HBSLPEMCEWWBRI-NHYWBVRUSA-N	560.510	3.167	0	1	KGAF	
CC[C@@H](C)CNCCc1c2c(nc3cc4c(cc13)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC	26945452	HCYDKNZCBDCGFI-HYDGNGQDSA-N	519.598	3.029	0	1	KGAF	
CCC[C@H](NC(=O)C1(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)CCCC1)C(=O)C(=O)N[C@@H](C)c1ccccc1	27092823	UHFTWHNFOYTCIX-PMVMPFDFSA-N	544.693	3.306	0	1	KGAF	
COc1ccc(CN(C)c2nc(NC[C@@H](C)O)nc3c(N(C)Cc4ccc(OC)cc4)nc(NC[C@@H](C)O)nc23)cc1	27656038	GSYZDXYIQGAOLV-WOJBJXKFSA-N	576.702	3.295	0	1	KGAF	
CC[C@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)OC)c1	28895256	XAXIRVCTHOAVME-ICSRJNTNSA-N	501.967	3.113	0	1	KGAF	
COC(=O)c1ccc([C@H](NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCCN2CCOCC2)cc1	33913718	CIIVPDQHXXWRSB-OXMPXQPHSA-N	523.630	3.472	0	1	KGAF	
CS(=O)(=O)NC[C@H](C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H]2Cc3ccccc3N2)CC1	36284967	BXYYGSUSJBHPAI-GNSPLJBXSA-N	630.255	3.437	0	1	KGAF	
CC(C)[C@H](N)C(=O)O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C	49898279	JCHBOWJMADMTND-NFXGQCGJSA-N	712.936	3.401	0	1	KGAF	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1	82143776	AEEDRGKZVXRTOQ-UYAOXDASSA-N	525.650	3.489	0	1	KGAF	
CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OCCF)c2)CC1	84587956	SYRRIFTXJYXCIX-UHFFFAOYSA-N	587.714	3.351	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95600410	PKCNCLZVHJVMFK-YDHSSHFGSA-N	502.656	3.475	0	1	KGAF	
CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95602005	WFGAJOALFFTPKS-HOIFWPIMSA-N	553.530	3.337	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1	95609626	ULHWJFTZJZSPCG-LJADHVKFSA-N	762.953	3.097	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95821075	YDROTQNFRPJPRD-QSAFDGGLSA-N	552.628	3.077	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95833313	HCWMKQYEAWMZMO-YMJPAYASSA-N	563.655	3.031	0	1	KGAF	
CCO[C@H]1CN([C@H]2CC[C@@](O)(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1	101378278	KLHQJQIPLYZOOT-TTZMFTMZSA-N	533.591	3.471	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c(OC)c1OC	104470387	SAATWQAFLLBOIN-LVOHUAJTSA-N	540.657	3.435	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104615069	LBTCERXYDLNVPV-SXOMAYOGSA-N	621.687	3.450	0	1	KGAF	
COc1ccc(OC)c(CC(=O)N[C@@H]2CCN(c3nc(NCCCn4ccnc4)c4cc(OC)c(OC)cc4n3)C2)c1	105129727	XWLBXLVBXLAMIZ-OAQYLSRUSA-N	575.670	3.301	0	1	KGAF	
C[C@H](n1nnc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)n1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	137926586	MYRBRWOQUUORPI-BVZFJXPGSA-N	577.562	3.075	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(C[C@@H]4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)c3)nc2n(CC)c1=O	149247253	VTWJQIYQJKMCSP-HNNXBMFYSA-N	529.523	3.252	0	1	KGAF	
NC(=O)c1nn(-c2ccc(OC[C@@H](O)CO)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2	150118292	CUQAECPFVCVGNO-IBGZPJMESA-N	532.984	3.375	0	1	KGAF	
CCC(=O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@H](C)C(=O)O[C@H]1[C@@H](C)[C@H](C(C)C)O[C@](O)(CC)[C@H]1C	169669695	YPONJNWPRXCLHS-UMUDSLESSA-N	500.673	3.138	0	1	KGAF	
COC1=CC(=O)N(C(=O)[C@H](OC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H]1Cc1ccccc1	195514340	LQKSHSFQQRCAFW-VQAQSAJVSA-N	837.072	3.257	0	1	KGAF	
CNCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12	203532552	RHWSQPZMDJIJDV-NYDSKATKSA-N	550.045	3.109	0	1	KGAF	
Cc1c([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)C3(CCCC3)C2)ccc2c1COC2=O	205533008	RBDUREGXCNUEJF-SVBPBHIXSA-N	520.626	3.342	0	1	KGAF	
CC1(C)NC(=O)C2(CCCC2)NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2cccc(Cl)c2)NC1=O	207666394	NEVPSEIKFBHIKE-KVOGHMLTSA-N	553.103	3.387	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@@H]3[C@H](C)C3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(OCc3ncccn3)cc12	210840965	JCKWSCOGPWSJDQ-FHCLIHGMSA-N	571.465	3.153	0	1	KGAF	
OC[C@H]1O[C@@H](Oc2cc(/C=C\c3ccc(O)cc3)c3c(c2)O[C@H](c2ccc(O)cc2)[C@H]3c2cc(O)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	238760541	NHYFNLFVNSLRES-QUHKXZFYSA-N	616.619	3.124	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312	255260375	QAJWYASXXLGROG-LLZTUUJGSA-N	640.778	3.422	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@@H]2C2=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@H]1O	257547206	SWZMTTVYUGMJST-DNVJKKMFSA-N	793.004	3.382	0	1	KGAF	endogenous,in-man
CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C	257554975	ULQXKOIGVXLOOC-GPUPHTFPSA-N	500.684	3.183	0	1	KGAF	endogenous,in-man
COC(=O)c1ccnc2[nH]c([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@@H]3O)nc12	586913438	ZHZRBQKFKGCMNA-RTRJXDEDSA-N	595.693	3.142	0	1	KGAF	
O=C(c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1)N1CCN(CCO)CC1	586956257	CBIIJJNCEWPVFT-UHFFFAOYSA-N	566.083	3.385	0	1	KGAF	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1	586960121	VIOZUNDPWVXBSS-SANMLTNESA-N	559.587	3.003	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204785	LMVQXMVBUBCZIU-OWOHRZCZSA-N	601.586	3.345	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21	587220010	CAPNBQPUEVMCEP-SQDCYFTFSA-N	782.807	3.475	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Cl)c(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281599	DEIPCAMTGOORSE-RNPBDUJBSA-N	635.847	3.053	0	1	KGAF	
O=C(O)c1ccccc1[C@]1(Cc2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287732	YZIWOGYAHUEOBO-JLJSDRHTSA-N	691.085	3.386	0	1	KGAF	
CCc1cccc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587310705	JZMFBDLJIUWQGA-CBECFOCPSA-N	626.658	3.402	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1CSc1ccccn1	587313245	GMRKOROKGDALJH-YHVKRWFOSA-N	675.712	3.333	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC2(c4ccccc4C=Cc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313818	VWCGPTUTIUEBKV-CZINKVCFSA-N	622.626	3.324	0	1	KGAF	
Cc1cc(C)cc(OCc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)c1	587316169	QAICABGJHRHFMI-ZRNVJYDMSA-N	646.645	3.426	0	1	KGAF	
Cc1sc2ccccc2c1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587321184	RWPVRQQLWLHABW-WSTJIBCNSA-N	606.649	3.334	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1c(Br)cnn1[C@H]1CCCCO1	961949124	JDCUFLBLPAHARX-SSUZURRFSA-N	610.509	3.126	0	1	KGAF	
COc1ccc2cc([C@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)c(O)nc2c1	963664074	CPUPPQWNVKKJFH-AYRHNUGRSA-N	513.550	3.152	0	1	KGAF	
CN1c2ccsc2[C@@]2(c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)[C@H](C(=O)Nc2ccc(F)cc2)S1(=O)=O	963668746	RNTZKJHQQXGFAO-MFSZAPLLSA-N	664.737	3.031	0	1	KGAF	
Cc1ccc([C@@]2(CC3OCCO3)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1	963688341	SBHALPNJCLRYMR-BRWNIOCJSA-N	516.594	3.034	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2cnc(-c3ccccc3F)nc2)N1	963706166	UZLLIPKRIQNDIX-KKUQBAQOSA-N	512.541	3.404	0	1	KGAF	
CC(=O)OC[C@@]12C[C@@]3(OC(C)=O)C(=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	1772578863	VXPWXDJAFVXHHX-ZEJCBMSYSA-N	656.725	3.353	0	1	KGAF	
O=C(NCC1(O)COC1)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1	1772598157	CTWXMNAPPSUMMW-UHFFFAOYSA-N	521.936	3.470	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)/C=C/c2ccccc2)[C@]1(C)O	1772607499	OVYROGAQJCONSN-DOGVHIQPSA-N	803.991	3.286	0	1	KGAF	
COc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)c(O)c1	1911579777	OIQYVKQXXCMYQT-ZNCVFPSASA-N	596.624	3.193	0	1	KGAF	
COCCNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O	1911586624	WMBOBYRMXBIEBZ-MRXNPFEDSA-N	604.060	3.459	0	1	KGAF	
CC(=C[C@H]1[C@H]2[C@H](C)[C@@H](O)C[C@@H](O)[C@@]2(C)C=C[C@H]1C(C)=CC[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C(=O)O	2356327450	AKDLLCSTRRAVPQ-ZITXNFACSA-N	552.749	3.056	0	1	KGAF	
O=C(O)[C@H]1[C@@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)cc1	2356363086	GSLQNWOXGXNEOU-BHWMFNDVSA-N	675.731	3.166	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]2[C@H](C)N(C)C)[C@@H]2CC[C@H]3[C@H](O)[C@@H](N4C[C@H](C(C)C)C4=O)C[C@H](OC(C)=O)[C@]3(C)[C@@H]12	2356407838	MGQIWOYWPIXNAR-KVEVAMQNSA-N	590.802	3.103	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NC[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2	2356572957	TXXZXTFOPHJWJG-JQOLTRQRSA-N	816.136	3.158	0	1	KGAF	
COC[C@H]1O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@@](C)(O)[C@@H]2C2=CC[C@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@@H](O)[C@H](O)[C@H]1O	2356714632	DHWHIUKSBPWEHK-BIYKCDMSSA-N	664.877	3.088	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356734769	SXSYPGPJIROFOD-LRRKDSAASA-N	631.818	3.370	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2C[C@@]3(C[C@H](O)[C@@H]4C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]4(C)[C@@H]13)C(=O)[C@]21CCC(=O)[C@H]2C[C@@H](OC(C)=O)[C@@H]3[C@@](C[C@H](O)[C@@H]4C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]34C)(C2)C(=O)O1	2356759873	HBLYPVGCCIWEHX-BBDDJPOFSA-N	901.056	3.322	0	1	KGAF	
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(N)c2O)C(=O)O[C@H](C)[C@@H]1OC(=O)[C@H](C)CC	2356799119	UAHVBUFGWRYNSY-FZLVWWOISA-N	520.623	3.494	0	1	KGAF	
C[C@@H](CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356870844	XVGGCTBKQGRTJH-PMTHWQKRSA-N	549.753	3.411	0	1	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](COCc1ccccc1)O[C@@H]2C	199745606	BGGSDDHQYLGUOG-RAWIHMQESA-N	673.763	3.282	0	3	KGAF	
COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)nc(N(C)C)n1	13442585	NEQBNHXIZDHOMG-HNNXBMFYSA-N	506.350	3.008	0	1	KGAF	
CC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2C[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1	28128014	YJFZKXTYNORCSU-HSZRJFAPSA-N	640.526	3.400	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@H](O)CN1CC[C@@H](NC(=O)c2ccccc2Cl)C1	58493987	ZCKINVIDGUCTHH-FGZHOGPDSA-N	547.077	3.001	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82207931	JZOXWMPOEHWEIN-LOSJGSFVSA-N	539.673	3.311	0	1	KGAF	
COc1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1	95606289	KIKLUNVCYSNJTN-AYXCPNKJSA-N	842.951	3.261	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	95606866	IANDMVKFJFCVEI-ATVIEFTBSA-N	803.061	3.401	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)C2=O	95837087	PIEYFDPEULDOHU-ZOCZFRKYSA-N	530.626	3.205	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)CCCN(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95849260	JGLUJNCSNZAOKK-DQCZWYHMSA-N	540.705	3.328	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95861741	WETDVZOOEYFCAX-LJKQEARRSA-N	526.634	3.297	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1	95900648	IOAZXSSJEHBWSP-DJOAJLSESA-N	544.576	3.467	0	1	KGAF	
CC1(C)OC[C@H](C2(OC(=O)N3C[C@@H]4CC[C@@H](C3)N4CCO)CC2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1C1CC1	101865257	XJVAATLSEOQVFP-NEUULRRLSA-N	568.136	3.097	0	1	KGAF	
CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CN(C(=O)OCC(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103261825	OFMVHBBUOMKBMH-LKYUPIDKSA-N	568.637	3.252	0	1	KGAF	
CCCC[C@H](O)CCC[C@H](CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)[C@H]1CCNC(N)=N1)Cc1c[cH-]c(=O)nc1	103563363	DMHVKBWGYGTQRX-RECNXBPJSA-N	538.693	3.103	0	1	KGAF	biogenic,in-vitro
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN	104356842	PRCOKMCFNFBNQS-ZWSUVBHBSA-N	550.144	3.265	0	1	KGAF	
CCCCOCCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1	104960636	YKNHRCQCXFKPPY-OAQYLSRUSA-N	539.676	3.112	0	1	KGAF	
O=C(NCCCC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N[C@@H]1CCCCNC1=O)OCc1ccccc1	104963851	QUZKOMXVHFFXPO-NHCUHLMSSA-N	567.668	3.383	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@@H](C)O)C(=O)N[C@H](C(N)=O)c1ccccc1	150542375	LJQIDSWXFVNOMW-COCFDBBSSA-N	894.124	3.359	0	1	KGAF	
C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(OC)c3)[C@H]3[C@](C)(C(=O)[C@H](OC(=O)CC)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@]13OC(C)=O	169371613	QRXHOEHLRAJRNO-KNNDXQFNSA-N	857.947	3.433	0	1	KGAF	
COc1cc([C@@H](C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCCC2)ccc1CNS(C)(=O)=O	169703321	AEEGOXCOIBDXNR-OAHLLOKOSA-N	514.570	3.178	0	1	KGAF	
COc1cc([C@H](C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCCC2)ccc1CNS(C)(=O)=O	169703322	AEEGOXCOIBDXNR-HNNXBMFYSA-N	514.570	3.178	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@H]1O	255261866	QYKGFAFEQMXHRJ-BCCWFXHYSA-N	764.906	3.379	0	1	KGAF	
CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC=C(C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)[C@@H]1O	255272699	VCVUOYGJEFVXDV-VBHCFUMMSA-N	530.658	3.191	0	1	KGAF	
COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)N[C@H]2CC[C@H](OC)CC2)cc1Cl	299839945	UBWIPQLTJURLSV-FHWLQOOXSA-N	504.031	3.399	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O	299865092	NDOQJAIBGFKUCJ-LMEWNJKNSA-N	740.987	3.232	0	1	KGAF	
C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1	299881505	OCXPJVSFNMVJGG-ZDJNHPEVSA-N	502.611	3.491	0	1	KGAF	
Cc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O	473229078	VWPVQPLAYPSLDG-ZPZUNKDASA-N	533.625	3.296	0	1	KGAF	
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	586998660	NMCDEHNUHDBCPU-WKRHDJAJSA-N	769.627	3.320	0	1	KGAF	
Nc1ccc(-c2ccc3nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3c2)cc1N	587046093	WXTCQKXPVXIIBN-ZWDKEWGLSA-N	550.733	3.406	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2ccc(Cl)cc2O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282999	BASAVQUTWPCYGM-QVOCDDILSA-N	649.048	3.199	0	1	KGAF	
C[C@]1(Cc2c(Cl)cccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284582	KGBWZDAWJAXFRO-VYXARDAWSA-N	619.450	3.204	0	1	KGAF	
Cn1c2ccccc2c2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc21	587299956	UHHBNXHXHVYZQZ-XJSBJYOESA-N	625.630	3.282	0	1	KGAF	
C[C@@]1(c2cc(Br)c(Br)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312538	BVJPPSWQTKINBF-ZUVAMVRXSA-N	700.354	3.398	0	1	KGAF	
O=C(CSC[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)c1ccccc1	587314960	NGMVNDGOOGBSBL-QPBKTWBUSA-N	686.735	3.408	0	1	KGAF	
CC(C)N1CCN(CCNC2CCN(c3cccc(NC(=O)N4CCN(c5nccs5)CC4)c3)CC2)CC1	618009145	APHHCQMKRFKZEI-UHFFFAOYSA-N	540.782	3.082	0	1	KGAF	
COc1cc(Br)ccc1OCCN[C@@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1	653833262	SFTUKEODVLRSBF-INIZCTEOSA-N	504.425	3.493	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1c[nH]c2ccnc(C(F)(F)F)c12	961789371	SEYGWXQKMMUGIN-LSQMVHIFSA-N	565.552	3.363	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1ccccc1OCCCCN(C)C	961949174	ILRARMNXEZWPLQ-QMOZSOIISA-N	572.706	3.188	0	1	KGAF	
CC(C)OC(=O)[C@@H](Cc1ccccc1)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](C)(F)[C@@H]1O)Oc1ccccc1	1772573170	VULPDKXVZXLSMG-RNSVSDJISA-N	605.556	3.292	0	1	KGAF	
Nc1ncc([C@@H]2CC[C@H](O)[C@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1	1772627974	VUBSZMVTSXUNEP-NQSQPLHSSA-N	563.399	3.219	0	1	KGAF	
COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N(CCO)CCO)cc(N3CCCCC3)c2)c1	1857554433	LZAOFFKQJKSBBG-SZAHLOSFSA-N	646.829	3.339	0	1	KGAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C(=C(C)[C@@H]3[C@@H]2[C@H]2C[C@H]4O[C@@]5(C)CC[C@@H]6[C@H](C)C(=O)O[C@@H]6[C@@]34[C@@H]25)[C@@H]2OC(=O)[C@H](C)[C@H]12	2356309376	AKZQBLRYXJCNGK-HHBHVOKBSA-N	540.653	3.194	0	1	KGAF	
CC(=O)OC[C@]12CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@@H](OC(C)=O)[C@@H](O)[C@H]2[C@@]1(C)CC[C@@H](C(C)(C)O)O1	2356330985	TVJIGVYTXZVMBU-MTXAUEFSSA-N	722.913	3.014	0	1	KGAF	
CCC1([C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C2=C3[C@H](C=C(Cc4ccncc4)CC34CCCC4)C(=O)O2)CCCC1	2356344487	KRDDQHZTYSKLAL-XJDSIOKYSA-N	712.866	3.210	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)C=CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21	2356517552	NGPXLVQKRYROAU-AKRCOIKUSA-N	715.851	3.430	0	1	KGAF	
C[C@H]1C[C@@H]2O[C@]3(C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@@H]7O)CC[C@@]67C[C@]57C[C@@H](O)[C@]4(C)[C@H]13)O[C@@H]2C(C)(C)O	2356552860	FTBSUGCQOXDFJU-AMASUSHQSA-N	620.824	3.121	0	1	KGAF	
CO[C@@H]1C[C@@H](C)[C@@H]2[C@@H](C[C@@]3(C)[C@@H]4C[C@H](O)[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@]23C)O1	2356572285	VWRNZYJHXBUFDH-JKNGSNTMSA-N	564.760	3.228	0	1	KGAF	
COc1c(O)cc([C@@H]2Oc3c(c(O)cc(O)c3[C@@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(OC)c4O)[C@@H]3O)C[C@@H]2O)cc1O	2356631646	JTFLFPUPKUYFBU-WUNANYLPSA-N	638.578	3.012	0	1	KGAF	
CC(=O)O[C@H]([C@H](C)C[C@H](C)[C@H](O)[C@H](C)[C@H](C)O)[C@H](C)C[C@H](C)[C@@H]1OC(=O)[C@H](C)NC(=O)C[C@H](O)C[C@H](O)[C@@H](C)C[C@@H]1C	2356720132	QZLGIODWRGGKBZ-CGBVTGKOSA-N	601.822	3.215	0	1	KGAF	
CC(=O)O[C@H]([C@H](C)C[C@H](C)[C@H](O)[C@H](C)[C@H](C)O)[C@H](C)C[C@H](C)[C@@H]1OC(=O)[C@H](C)NC(=O)C[C@H](O)C[C@H](O)[C@H](C)C[C@H]1C	2356720133	QZLGIODWRGGKBZ-GNPSXDMWSA-N	601.822	3.215	0	1	KGAF	
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(Br)cc1	72134806	QXWJNTBFFPQELR-SBZFUYPRSA-N	524.415	3.086	0	3	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@H](C)[C@]3(C2)[C@H](O)[C@H](OC(=O)NCc2ccco2)C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1	95602391	YRWWTSKFMGIXNR-YSFIGFQLSA-N	607.685	3.080	0	3	KGAF	
C[C@H](O)CNc1nc(N(C)Cc2ccccc2)c2nc(NC[C@@H](C)O)nc(N(C)Cc3ccccc3)c2n1	13583322	ZWCVXBBGEHWYGL-BGYRXZFFSA-N	516.650	3.278	0	1	KGAF	
CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@@H](CC)NC(=O)c2ccc(C(=N)N3CCOCC3)cc2F)CC1	13779891	BCMLZQVZOQFOSL-HSZRJFAPSA-N	532.657	3.210	0	1	KGAF	
COc1ccc(-c2cncc([C@@H](CC(=O)O)NC(=O)[C@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1	13803189	VXMVUSYMRFXJMC-BKMJKUGQSA-N	522.646	3.408	0	1	KGAF	
Cc1ccc(N2C(=O)c3ccc(C(=O)NC[C@@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1	26279645	IQRXOCGLSGCNLE-RUZDIDTESA-N	556.663	3.496	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCCCCNC(=O)[C@@H]1Cc2ccccc2CN1	28530050	SIUMEPYYYNRSSX-AFEGWXKPSA-N	625.814	3.340	0	1	KGAF	in-vivo
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)n1	28821495	KPCHXFKKKMOUQK-SVBPBHIXSA-N	567.602	3.072	0	1	KGAF	
COc1cc(Nc2nn3c(N[C@@H](CO)Cc4ccccc4)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1	29123234	HVKVREKLPAMYHA-LJQANCHMSA-N	502.575	3.482	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)n1cccc(NC(=O)OCc2ccccc2)c1=O	29390600	LFISDUDYQBWOKG-FIWUVGJJSA-N	592.624	3.390	0	1	KGAF	
CCN(CC)C(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)s2)C(=O)O)CC1	40956871	KHZOOCSTBFXVQU-OAQYLSRUSA-N	509.650	3.329	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)NC(C)(C)C	49654850	CTGMNPIYDKOSFP-JQRPCTDDSA-N	626.843	3.275	0	1	KGAF	
C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N1CCC[C@H]1C(=O)O	49776330	ROHLWINGUSSOET-GAGCCFQVSA-N	695.814	3.107	0	1	KGAF	
CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCCCCCc3ccccc3)O[C@H](C(=O)O)[C@](O)(C(=O)O)[C@@]1(C(=O)O)O2	58615816	NQKZCOPOYQXZLY-DFUFZSAPSA-N	608.681	3.154	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82198297	WLPNGRABPMTMEB-VZYMUSBPSA-N	506.640	3.035	0	1	KGAF	
COC1=CC(=O)N(C(=O)[C@@H](OC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@H]1Cc1ccccc1	95548291	LQKSHSFQQRCAFW-PGLLJCJKSA-N	837.072	3.257	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C	95691610	HLIQDYQETVADJC-IMWIBFENSA-N	512.607	3.310	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95732232	XVNXZMOLFFKQAU-NOMHHCBYSA-N	532.703	3.489	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95754332	YUSDFOHXXUFCGK-DKGMKSHISA-N	595.718	3.467	0	1	KGAF	
CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95853483	WFLFJSWGMBRYGM-UFXZXOMWSA-N	566.721	3.107	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O	95860363	VVANIYUOJDKOTI-RYTUXRKISA-N	575.622	3.447	0	1	KGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2)C1CCOCC1	95901820	AJGJMULVCJFZBU-UQCMEGJUSA-N	506.599	3.021	0	1	KGAF	
O=c1ccn(COCCCS(=O)(=O)C[C@@H](c2ccc(F)cc2)c2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1	96172661	TZOCJQKSXLAEAG-QFIPXVFZSA-N	534.581	3.215	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc3cccc(OC)c3OC)cs2)c1	104959515	IBPBCSVIFOPSMC-OAQYLSRUSA-N	588.708	3.086	0	1	KGAF	
NCCCS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cccnc4Cl)ccc2CC3)cc1	150281510	GFWWGOUEGQGXBJ-UHFFFAOYSA-N	565.055	3.160	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	165787710	LLZXFIZWHFAINQ-IOWSJCHKSA-N	756.967	3.343	0	1	KGAF	
CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCC1CC1	169326864	YXZOJDHXBJKMSX-SVBPBHIXSA-N	548.728	3.300	0	1	KGAF	
O=C1C(=O)N(C[C@@H](CO)N[C@@H]2C(=O)N(c3ccc(Cl)cc3)[C@@H]2/C=C/c2ccccc2)c2ccc(F)cc21	169328176	OMJMLCBRDJHIQT-CFAUUSTCSA-N	519.960	3.456	0	1	KGAF	
COc1ccc(-c2oc3cc(OC)c(OC(C)=O)c(OC(C)=O)c3c(=O)c2OC)c(OC(C)=O)c1OC(C)=O	238737228	DBBSIVFQJWAGKW-UHFFFAOYSA-N	544.465	3.187	0	1	KGAF	biogenic,in-vitro
CC(=O)NC[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	299814531	LNDTXIMMLBSMGM-SHQBIDCZSA-N	530.577	3.028	0	1	KGAF	
Cc1cccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2CCN2CCOCC2)c1	299874177	AYBMMUXPRDEYJI-HZCBDIJESA-N	518.662	3.442	0	1	KGAF	
C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1	299886482	XGMDOKOFUXZXFY-LZLJGXJWSA-N	545.636	3.337	0	1	KGAF	
Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)N2	587031441	NQESPEUYLFXZMB-UOEVCUDDSA-N	526.688	3.440	0	1	KGAF	
C[C@@]1(c2cccc(NC(=O)c3ccccc3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295788	NWTCFSIWYDEWJD-JLJSDRHTSA-N	655.656	3.064	0	1	KGAF	
CCOC(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305306	AXGJZTKFYIPZTJ-KJEAIYCPSA-N	684.694	3.412	0	1	KGAF	
CS(=O)(=O)c1ccc([C@@]2(CNC(=O)CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587360457	NPXRAUAARFPRFF-AHKZPQOWSA-N	541.553	3.170	0	1	KGAF	
COc1cc(-c2nn(CCN3CCC[C@H](N(C)C)C3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C	653891126	GPEVIRCIUJSMHZ-SFHVURJKSA-N	510.643	3.457	0	1	KGAF	
C[C@@]1(c2cccc(S(=O)(=O)N3CCNCC3)c2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962642862	VEQFUGNDUIWWQA-LITSAYRRSA-N	502.684	3.291	0	1	KGAF	
N=C1NC(=N)N(OCCCCCCON2C(=N)NC(=N)N[C@H]2C=Cc2ccccc2)[C@H](C=Cc2ccccc2)N1	1857622109	GKMZEVUPPXQNSS-DNQXCXABSA-N	544.664	3.218	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356468719	NZSLQDJARYZBJR-CXSMSNRLSA-N	500.684	3.183	0	1	KGAF	
CO[C@H]1C[C@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)[C@@H](C)O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1	2356639898	IGPQJJFEKKAFBQ-YRRALEFLSA-N	905.088	3.439	0	1	KGAF	
CCC(=O)O[C@@H]1[C@]23O[C@@]4(C)O[C@@]2(CC[C@]2(C)[C@H](c5ccoc5)OC(=O)C[C@H]23)[C@]23COC(=O)C[C@@H]2[C@@]2(C)C[C@@]3(O4)[C@@]1(OC(C)=O)[C@@H]2OC(C)=O	2356640259	UPPRIKHWSRZCRT-RPXPUJOASA-N	684.691	3.193	0	1	KGAF	
C[C@@H](CCC[C@@H](CO)COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356830973	JKQSSLFLFNUUNX-IXUAXDNVSA-N	532.740	3.182	0	1	KGAF	
O=C(O)[C@H]1[C@H](C[C@]23CCCC[C@H]2CCc2ccccc23)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(CC2=NCN=C2)c1	2356833148	IEYLKPWNCHQPKI-MEPHTZCFSA-N	781.859	3.363	0	1	KGAF	
COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1	758415	CJSNSQVNVDFNOY-NDEPHWFRSA-N	570.694	3.442	0	1	KGAF	
CCOC(=O)CN(C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	28355118	QPTNJIFTPKFYBX-FIRIVFDPSA-N	632.205	3.426	0	1	KGAF	
O=C(OC1([C@H]2CCC[C@@H](CC(F)(F)F)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1	28827229	OEMOPPHKWFSUEF-AZUAARDMSA-N	554.031	3.483	0	1	KGAF	
CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC	84617771	HLLTZMHIGBVYGQ-GOTSBHOMSA-N	551.610	3.239	0	1	KGAF	
Cc1nc(NCC(=O)NC2CN(C3CCC(O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1	95595947	HRPXSIUYBAAHQX-UHFFFAOYSA-N	520.581	3.456	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1	95820116	PROAVNUGSAEHPP-MKGJDZFWSA-N	613.719	3.385	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95832808	MBBKRZVZTMIJAL-UYXZNNOOSA-N	538.645	3.357	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95837896	IWXBPKNLJDGCTB-LZJCXSABSA-N	623.700	3.306	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95849371	UUDWFZMIZJDDQS-ATLLOTDBSA-N	585.683	3.476	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95859383	MGGWXKPPTWHTRQ-SYZUXVNWSA-N	595.718	3.417	0	1	KGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)N[C@H]3CCCCNC3=O)co2)cc1	104943405	YEQJBPCWBAFTGP-LADGPHEKSA-N	573.716	3.011	0	1	KGAF	
Cn1c(N2CCO[C@@H](c3ccc(N4CC[C@@H](N5CCCC5)C4)cc3)C2)nc(-c2ccncc2F)cc1=O	113091190	WMHYIINKBDWNRA-ATIYNZHBSA-N	504.610	3.234	0	1	KGAF	
COc1ccc(/C=C/C(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCNC(=N)N)N2)cc1	118677390	PRNBKQZSIIFPHP-IMMITOCLSA-N	582.749	3.479	0	1	KGAF	
N#CCC1(n2cc(-c3c(F)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3c(F)cncc3F)CC2)C1	118798024	CQHRLVINYXZBOO-UHFFFAOYSA-N	520.519	3.468	0	1	KGAF	
COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	165592858	BNFZRNXYAQWTIS-XIFFEERXSA-N	663.860	3.375	0	1	KGAF	
CC[C@H](C)CC(=O)O[C@@H]1[C@@H](OC(=O)C[C@H](C)CC)[C@H](OC(=O)C[C@H](C)CC)[C@@H](COC(C)=O)O[C@H]1O	238732656	ADEGLCXNAWGCKW-LBPXTGTASA-N	516.628	3.311	0	1	KGAF	
CC1(C)CC[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4C[C@H](O)[C@@]3(C)[C@]1(CO)[C@@H](O)[C@@H]2O	255273071	VJEFYLWVCRFVIF-FAFMSXLASA-N	506.724	3.026	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccccc1	299884196	SPRZABZHRXFSPR-NGXZDTIWSA-N	559.132	3.304	0	1	KGAF	
Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(I)c3)CC(F)(F)C2)n2ncnc2n1	584905348	BCKWAMYDZGLZLN-LBPRGKRZSA-N	501.250	3.441	0	1	KGAF	in-vitro
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1	586953243	QEMCFRDNUVTHFZ-IBGZPJMESA-N	553.645	3.475	0	1	KGAF	
COc1cccc([C@]2(c3oc4ccccc4c3N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587298365	OPDHHNHONHBDJG-UBKJKYHKSA-N	683.666	3.177	0	1	KGAF	
Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O	587743000	MWBVQXXHPIOSAY-RFGVTQJFSA-N	772.713	3.251	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(CC(=O)OCc4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587782541	OYEHBEPRXQFBGM-UHFFFAOYSA-N	531.594	3.447	0	1	KGAF	
CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587840459	LIDAURLJSLSQBB-GYCJOSAFSA-N	555.466	3.340	0	1	KGAF	
COc1ccc([C@@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1CN1CCCC1	961792581	ZFWNNPNBKWZOKA-GSBZAIBZSA-N	570.690	3.072	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12CCCOc1ccc(C)cc12	961957120	ZMMYOPZLNYGINC-NCZODNFJSA-N	527.621	3.103	0	1	KGAF	
Cn1c(=O)nc(O)c2c1nc(Br)n2C[C@@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962703174	HWYWATIUGSEKOG-MWTRTKDXSA-N	596.335	3.299	0	1	KGAF	
COc1ccc2c(c1OC)[C@](C)(c1cnc3nncn3c1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963732960	VWFMLYIXFMNYQV-NDEPHWFRSA-N	510.554	3.462	0	1	KGAF	
COc1cc(C(=O)N2CC[C@@H](O)[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12	1772574388	FHRGHWJREIVLTF-OXJNMPFZSA-N	501.509	3.300	0	1	KGAF	
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)N3CCc4cccc(F)c4C3)CN2C1=O	1857626660	UHDVBMGRYZTUFE-OSVPYEGFSA-N	745.871	3.187	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)N(C)C(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H](C(C)C)NC1=O)C(=O)O	2356323484	LMUYCADAZNMKRY-RWDFVZEHSA-N	882.138	3.458	0	1	KGAF	
N=c1[nH]cc([C@H](c2[nH]c(=N)[nH]c2C=CCNC(=O)c2cc(Br)c(Br)[nH]2)[C@H](CN)OC(=O)c2cc(Br)c(Br)[nH]2)[nH]1	2356663962	BLRVIRVYVPYDEW-GJZGRUSLSA-N	794.101	3.424	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](O)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC)C=C[C@@H]1CNCCO	2356739349	STJDIVRCHCHBEE-HUCZQHNESA-N	616.844	3.233	0	1	KGAF	
CC(=O)OC[C@@]12[C@H]([C@H]3[C@@H](C[C@H]1OC(C)=O)C3(C)C)[C@](C)(O)C(=O)[C@]1(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1	2356821610	GCXJISBMJWCIPK-PJJKUFOOSA-N	656.725	3.209	0	1	KGAF	
CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	777068	GNFNRMDSMZIUPL-UPVQGACJSA-N	530.735	3.260	0	1	KGAF	
CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@@H](CC)NC(=O)c2ccc(C(=N)N3CCN(C)CC3)cc2F)CC1	26397882	UJVHDCIYLCPNMX-XMMPIXPASA-N	545.700	3.125	0	1	KGAF	
COc1ccc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2I)cc1OC	27994901	ICLUSGGLIKEWDL-UHFFFAOYSA-N	534.416	3.233	0	1	KGAF	
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28763224	NKCRXBQSQKCSRJ-DFBJGRDBSA-N	541.560	3.422	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H](NC(=O)[C@H](O)Cc2ccccc2)C2CCCCC2)cc1	28903425	DCNVUHVHEPXIIJ-MYSYHGOYSA-N	587.765	3.415	0	1	KGAF	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H](c2ccccn2)N(CCCCCCCC(=O)O)[C@@H]1c1ccccn1	52637210	CGCCJOQRVQUCFH-NVPYSNMXSA-N	511.575	3.147	0	1	KGAF	
CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3cc(F)cc(F)c3)c3c(F)ccc(F)c3OC[C@@H]12	95595579	BTFJHWIUPGNILC-XERREHJYSA-N	508.511	3.144	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95772704	MWCVFAIKIBHHKS-DLEQGYHRSA-N	643.719	3.134	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1)O2	95819011	JOPAXEBPAKBGEG-IOKPGSKQSA-N	570.712	3.373	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccncc4)O[C@H](CO)[C@@H]2O3)cc1	95901387	ROVUQPAUMQSBIT-JZEPBHRJSA-N	518.570	3.435	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626761	TUPLXIFEIOTYNE-IHLOFXLRSA-N	589.689	3.330	0	1	KGAF	
COc1cc2nc(N3CCC(CNC(=O)c4ccoc4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	105133930	QDQNXNJPEILVCF-UHFFFAOYSA-N	536.633	3.311	0	1	KGAF	
Cc1nc(C)c(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)o1	114181778	YMLLYQFXVFHVSN-CVEARBPZSA-N	513.643	3.259	0	1	KGAF	
COc1cc(C(=O)NN2CCCC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC1(CC1)C(=O)N2C	118804406	ZUESHYKNMGFCAY-UHFFFAOYSA-N	505.623	3.475	0	1	KGAF	
COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(CC(=O)N4CCOCC4)cc3F)CC2)nc1	144520769	WTZUDEIFULEFJN-LOSJGSFVSA-N	512.626	3.233	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccccc3)cc2s1)S(=O)(=O)Cc1ccccc1	145473666	FQEWDYUDBNPHFK-JOCHJYFZSA-N	529.665	3.024	0	1	KGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H](n3ccccc3=O)CC2)C1	149094104	RPKMHVGCGFYHEK-KDURUIRLSA-N	500.525	3.207	0	1	KGAF	
CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(F)c(C(F)(F)F)c3)c2)c2cncnc21	169707820	XWQQFOPVKFJAFM-UHFFFAOYSA-N	531.466	3.096	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	169714995	HCWOARXUVWABSD-KIYWWUOHSA-N	939.242	3.203	0	1	KGAF	
COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCOC(N)=N2)c2cc(C4=CCOCC4)nc(F)c2O3)cn1	205177556	ZDWAJHAIIUUSPM-SANMLTNESA-N	518.505	3.160	0	1	KGAF	
O=C(C[C@@H]1CC=CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)NCCO	254048149	WSDXRSJABXGJPH-WRALFONMSA-N	535.616	3.201	0	1	KGAF	
COc1cc([C@H]2CC(c3ccc(Cl)cc3)=NN2C(C)=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C	299857065	CIJOWOVILNDXHH-LJQANCHMSA-N	536.976	3.123	0	1	KGAF	
CN(C)c1ccc2cc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)ncc2c1	299868468	RKYIVQNLDQEZRZ-VWUFSNCOSA-N	540.664	3.369	0	1	KGAF	
CNC(=O)CN(Cc1ccc(F)cc1)C(=O)CC1CCC(NC(=O)c2nnn(Cc3ccccc3)c2C)CC1	584905676	VLFIXXJBXZWQID-UHFFFAOYSA-N	534.636	3.227	0	1	KGAF	in-vitro
Cc1ccc2c3c(c(CCCC[C@@H]4NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]5CCCN5C4=O)c([C@@H]4CO4)nc13)-c1ccccc1C2=O	587095929	DAQKSSIALHCGKE-OYRJNNPGSA-N	637.737	3.038	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C=C(c4ccccc4)Oc4ccc(F)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295434	XYDYAIOCAAIJMJ-VBCOLLMZSA-N	656.615	3.364	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccsc4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317565	KLXQVMQQQHWSRR-GVRAXXFJSA-N	610.662	3.427	0	1	KGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O[C@@H](O)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O	587606813	FAUWTSYUUHDKOW-JUXGGHFWSA-N	668.692	3.388	0	1	KGAF	
COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2OC)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962924197	NVQSPHKZFFFAQL-NEKDWFFYSA-N	521.522	3.176	0	1	KGAF	
CC[C@H](C)[C@@H]1NC[C@H](C)Oc2ccccc2/C=C\CNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)[C@@]2(CCOC2)NC1=O	1772607168	QRRCWLGGGQZIQF-YDSVQIIRSA-N	597.156	3.257	0	1	KGAF	
CN(C[C@@H](O)CO)C(=O)CN1[C@H]2C=C(c3[nH]c4nccc5c4c3CN(C)c3ccc(F)cc3-5)C[C@H]1CCC2	1772618124	HSNVIOCJGCXQMU-NJDAHSKKSA-N	519.621	3.141	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C(C)=CC=CC=CC=CC=CC[C@H]2C[C@H](O)C[C@@](O)(C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C=C[C@@H]1C)O2	2356340933	BLRXJQQJGXYZNW-VKZLPDHNSA-N	750.967	3.197	0	1	KGAF	
O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1	2356477534	ZCUREEXBPWKEEY-NMMYMHLASA-N	507.075	3.290	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@]4(C)[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1	2356538587	JYRLJMGCWRCDMT-AWOLNUNOSA-N	678.860	3.483	0	1	KGAF	
CC[C@H](C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@H]([C@H](O)c2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C	2356671798	LXADJSSMLIATRP-KYSSRTDTSA-N	564.727	3.260	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@@H]6COC[C@@H]7CCC[C@@H]5[C@@H]76)CO4)[C@@H](O)[C@H]3O)c2c1O	2356773047	PHIHYOXMIRSGQB-BPXVOKKZSA-N	678.731	3.373	0	1	KGAF	
CC=C1CN2[C@H]3C[C@H]1[C@]1(C(=O)OC)[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@@]4(C[C@@H]21)c1cc(O)ccc1N(C)[C@H]34	2356855150	QZYBQHBBKYUFTE-VMPDXUJDSA-N	576.646	3.296	0	1	KGAF	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	7059859	HZNWBVDNWZZFHD-JOCHJYFZSA-N	519.583	3.126	0	3	KGAF	
CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	72140779	VFBABJWIKWLRIG-UIRHMOQASA-N	615.731	3.183	0	3	KGAF	
CCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2	95567479	KYRTVNVJUVTTKH-BTYSJIOQSA-N	511.663	3.424	0	3	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(OC)c(OC)c4)cc3)[C@H](CC(C)C)C2=O)nn1	95568974	QJURKRUYJFDBMF-HHHXNRCGSA-N	615.753	3.172	0	3	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(C)(=O)=O)cc2C1=O	95599561	CDDVQLFIGWDKFX-SAHWJRBASA-N	543.608	3.429	0	3	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21	787963	REEKPFOYXOFALY-RUZDIDTESA-N	553.704	3.171	0	1	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NC)CC1(CCCCC1)O2	789301	CHELMMAWDYQCHC-JTHBVZDNSA-N	514.667	3.368	0	1	KGAF	
CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)[C@H](Cc2ccccc2)NCC(=O)N[C@@H](Cc2ccccc2)C1=O	26575796	OUIAKBNPNUTXHE-BQYLNSIHSA-N	735.930	3.152	0	1	KGAF	
Cc1cc2c(cc1Cl)N(C(=O)CN1CCN(c3ncccn3)CC1)c1ccccc1N(C)S2(=O)=O	28765301	IUAGTUNMLKPKLY-UHFFFAOYSA-N	513.023	3.064	0	1	KGAF	
NS(=O)(=O)N[C@H]1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1	28826020	KKRFFHQRHFLWKT-FPCALVHFSA-N	512.628	3.282	0	1	KGAF	
CCOC(=O)N1CC[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1	29128443	ZNORATXAANZCLG-PXNSSMCTSA-N	545.065	3.025	0	1	KGAF	
CC(C)COC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	29347529	HSFWMLBQAHNYKT-JVYGEBFASA-N	587.762	3.137	0	1	KGAF	
COc1ccc(C(=O)OCC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1	32303205	CLDOAGSYVOYMSM-VWLOTQADSA-N	504.539	3.075	0	1	KGAF	
Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)OCc4cc(CCC(=O)OCOC(=O)C(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O	44018296	GDGPZGMBPDPHQO-XSNSOMTDSA-N	578.511	3.055	0	1	KGAF	
CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Br)ccc1N	49777580	FWXVRSMPICJRSR-UIOOFZCWSA-N	659.578	3.050	0	1	KGAF	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1	71294217	ZODQAVKTZZHBLD-QKSBDJDDSA-N	509.691	3.086	0	1	KGAF	
CCOC(=O)N1CCC(NC(=O)[C@H](Cc2c[nH]cn2)Nc2nc(-c3cccc(NC(C)=O)c3)cs2)CC1	82193887	MBGVBFNOTADUME-NRFANRHFSA-N	525.635	3.252	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	82209040	WXHJBHLWUOYYNI-ZNZIZOMTSA-N	531.694	3.393	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@@H](NC[C@](O)(Cn4cncn4)c4ccc(F)c(F)c4)C3)c(F)cc2c1=O	84711747	NDRRMCHQANHOKM-HJWYETAXSA-N	603.001	3.453	0	1	KGAF	
COc1cc([C@H]2O[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H](COC(C)=O)[C@H]2COC(C)=O)cc(OC)c1O	86022166	ALTXERNHGOZYNM-FSHYTBTOSA-N	520.531	3.303	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)CSc2ccncc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1	95614654	WFZIEOXNRIZYBW-TUCRWICHSA-N	789.016	3.388	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	95701102	KTVMNORRSVWUCL-MHPIHPPYSA-N	516.660	3.389	0	1	KGAF	
COc1cc(C(=O)OCCCN2CCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	95755693	MOCOKCQYOSGWMM-UHFFFAOYSA-N	590.670	3.150	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CC2)O3)cc1	95818816	QXAOQHVOPCCVBV-LGVUCKNBSA-N	529.703	3.287	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95854702	JERPMGAIBJFJKP-ISJBWFOZSA-N	539.677	3.351	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1	95861797	JERPMGAIBJFJKP-UZINWLIJSA-N	539.677	3.351	0	1	KGAF	
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)N[C@@H](C)C(=O)OCC(C)(C)C)[C@@H](O)[C@@]1(C)F	150609665	SEPFVVMUCNBETD-XSNSQEFWSA-N	689.723	3.053	0	1	KGAF	
COCCOCO[C@]1(C)CCN2C[C@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C	169306982	VEPRTCLPNWCXAQ-MEWLAKFLSA-N	581.710	3.441	0	1	KGAF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O2)cc1F	195423842	IBTKQXCOBNNMMN-YIZRAAEISA-N	588.951	3.222	0	1	KGAF	
Cn1cc(-c2ccc(-c3c4c(nn3C)CCc3cnc(Nc5cnn(CCN6CCOCC6)c5)nc3-4)cc2)cn1	205266215	LWVQAFSEKOOOAI-UHFFFAOYSA-N	536.644	3.316	0	1	KGAF	
COc1cc(CN2CC[C@H](CNC(=O)c3ccc4ccccc4c3)N[C@H](CCCN)C2=O)cc(OC)c1	206895369	CAVYLZGSZWGITF-SHQCIBLASA-N	504.631	3.085	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)N[C@H](C)[C@@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(OCc3ncccn3)cc12	210866400	LOJBCJLLPUCZPJ-KOMSSTCPSA-N	571.465	3.296	0	1	KGAF	
Cc1cc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)ncc1[C@@H](O)N1C[C@@H]2CC[C@H](C1)N2	218959980	XPOVFLKYQDLRME-HHJKRLRDSA-N	504.639	3.122	0	1	KGAF	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)C(C)=CC(=O)[C@@H]2C[C@@H]2[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	253989088	RYCBEGMWBUYSAD-TUPNNPCUSA-N	822.905	3.136	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H]([C@@H](C)SC)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	255222708	KIZRHQYLFABJAA-DRZPQIJYSA-N	764.032	3.012	0	1	KGAF	
C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C	255270840	UAIKPCUNQQGWIG-DQDDRYDQSA-N	636.823	3.042	0	1	KGAF	
CN(C)S(=O)(=O)c1cccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@H]3O)[nH]c12	586908868	KAOPIQYBXLDZDG-NQUQCVFOSA-N	643.803	3.210	0	1	KGAF	
N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	586977861	JURBKFCAAFXVNA-HNNXBMFYSA-N	560.268	3.057	0	1	KGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1F)N1CCOCC1	587139044	COWKYEGBNNXQOC-UHFFFAOYSA-N	520.283	3.474	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(Br)c2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587282923	QOGWVNUCSVUDNH-IWSDUILQSA-N	680.298	3.162	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Br)c(=O)n(Cc4c(F)cccc4Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288655	IECHILIKYQZEOJ-YOPJJWGNSA-N	760.949	3.402	0	1	KGAF	
C[C@@]1(c2ccc(OC(F)(F)F)c(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288747	KRROECUXRYOCHX-OQTUKKHTSA-N	654.974	3.363	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C(C)C	587331707	QNZZCWZDOVMELT-WANBUPMBSA-N	896.894	3.083	0	1	KGAF	
NCCCCNCC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CC(N)=O)Cc1ccc(F)cc1)Cc1ccc(F)cc1)Cc1ccc(F)cc1)Cc1ccc(F)cc1	653887011	XKSHQTGWCWYQFB-UHFFFAOYSA-N	934.049	3.039	0	1	KGAF	
CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@@]2(O)[C@]12c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C	963842488	XPWYSOBBEZZXQK-TYTLKVEFSA-N	639.786	3.201	0	1	KGAF	
CN(C)CCOC(=O)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772600939	UQQUDEBKKALNFV-UHFFFAOYSA-N	645.067	3.443	0	1	KGAF	
CN1CCC[C@@H]1c1cncc(-c2cn(CCOCCOCCOCCOCCOCCOCCOCCn3cc(-c4cncc([C@H]5CCCN5C)c4)nn3)nn2)c1	1857564954	JQGPKMIMLMJUON-XRSDMRJBSA-N	792.983	3.343	0	1	KGAF	
C[C@H](c1nc2ncccc2c(=O)n1C1=CC=C(O)[C@H](O)[C@H]1O)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1	1857582883	DYQQUJTVAYSORL-PLZPTFKGSA-N	609.561	3.436	0	1	KGAF	
Cc1ccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(NC(=O)c4cc(C5CC5)on4)CC3)CC2)nc1	1857616117	AHBRFCMWFIUNQF-XUTJKUGGSA-N	515.680	3.128	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	1857742312	LWBFDADHSVYUPS-HVCKILBCSA-N	738.956	3.242	0	1	KGAF	
CC(=O)OC[C@@H](C)CCC[C@H](C)[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=C1C[C@H]3O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O	2356306372	LRSSPUDWEXUPDK-HIAPTRACSA-N	680.876	3.269	0	1	KGAF	
CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(O)cc2CCN1O[C@]1(C)OC[C@H](O)[C@@H](O)[C@@H]1O	2356436992	CKIJLHKLOAUUBM-PFUVHUHTSA-N	628.763	3.114	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6F)C(=O)N5[C@@H]3Nc3ccccc34)C[C@H]12	2356494830	UOLOPQBMIRCCOK-MDMYPXSFSA-N	682.756	3.189	0	1	KGAF	
CC(C)C[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC[C@@H]3O[C@H](OC(C)C)[C@H](C)[C@H](C)[C@@H]3C)[C@H](CC(=O)NCNC(=O)[C@H](O)[C@H](O)C(=O)N3C(=O)CCC3=O)[C@H](C)[C@@H]2C)[C@H](C)[C@@H](C)[C@@H]1C	2356563309	WITMBAIDDQNAEM-CHLFEGCRSA-N	840.065	3.348	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@]1(C2CCCCC2)Cc2ccccc2N1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O	13586358	YMOROWYLKHYOQE-DYLHXGEVSA-N	507.578	3.298	0	1	KGAF	
CCCCc1nn(C[C@H](OCC(=O)O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1	26266048	PUWFRFYBPKHEID-SANMLTNESA-N	555.639	3.219	0	1	KGAF	
Cc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)c(C)c1	28572220	MXFYYFMTTJTUHE-HKBQPEDESA-N	587.631	3.423	0	1	KGAF	
O=C1C[C@@H](N2CCC(N3CCCCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1	28639231	DVTHAZNTRBRTQH-QJMCPCMJSA-N	731.942	3.489	0	1	KGAF	
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4nnc(C(F)(F)F)s4)cnc3OC(C)(C)[C@H]2O)cc1	29056164	ZDXXVJICMIZGTQ-CVEARBPZSA-N	557.576	3.318	0	1	KGAF	
CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1ccc2c(c1)OCO2)C(C)C	29477478	JJUGXLPKHKGPQR-UHSYUMOCSA-N	737.961	3.241	0	1	KGAF	
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccccc3)c2)C(=O)N2CCC(CCN)CC2)c1	40873635	XIBQTLNUGOHWIX-MHZLTWQESA-N	533.698	3.115	0	1	KGAF	
CCc1c2c(nc3ccc(OCC[n+]4cccc(F)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	53244192	ZMEZORBKNLHVPR-LJAQVGFWSA-N	516.549	3.148	0	1	KGAF	
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)O[C@@H]2CCCCO2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O	72125896	HMVLDMZOSYEJDW-DUTQTOAHSA-N	686.659	3.221	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)c3ccc(Br)cc3)nc(NC[C@@H](C)O)c2cc1OC	82118702	FJDGWYZELGDGNZ-CQSZACIVSA-N	518.412	3.434	0	1	KGAF	
CCOc1cc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)ccc1OC	82196530	GCAUFBQSGQKRIU-ISKFKSNPSA-N	504.587	3.043	0	1	KGAF	
CO[C@@H]1[C@@H](O[C@H]2[C@H](OC)CO[C@H](O[C@H]3C[C@H]4CC(=O)[C@@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/c5ccccc5)OC(=O)C[C@H](O4)[C@@H]3C)[C@@H]2OC)O[C@@H](C)[C@@H](O)[C@H]1OC	95542302	QEMKXZSVWOENLZ-HGHJGPFHSA-N	806.943	3.200	0	1	KGAF	
COc1cccc(CN2C[C@@H](C)[C@H](OC)CN(C)C(=O)c3ccc(NS(=O)(=O)c4cn(C)cn4)cc3OC[C@H]2C)c1	95689917	PBRMDHGSJWKIAR-LGVUCKNBSA-N	585.727	3.236	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2	95708628	VIZJKWJLLZZPMZ-ANSQWYIGSA-N	553.637	3.018	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95711358	UZJLXWXORSFUFR-OUDXUNEISA-N	564.726	3.352	0	1	KGAF	
CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95753947	ZOEMVRGQCOXOOR-FBROZUCGSA-N	527.728	3.195	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C	95796654	GPEXLPSANWTTMU-JLHGSKIFSA-N	543.583	3.337	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95847622	HVZAAXCGJPPTNA-UZINWLIJSA-N	545.725	3.161	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	95849398	YSCQCTGAZBLHQU-DPOKWSEZSA-N	555.632	3.329	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1	95861392	SZFXRUSIRBLMNX-CEYNDMKZSA-N	508.619	3.348	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]1CO2	95892892	CMDXATVLXHEPLP-ODGPQVTHSA-N	512.582	3.443	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CO)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1	96270855	AJYFZOBQWMLBBJ-BBVWWWHTSA-N	504.649	3.036	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1N(C(=O)[C@@H](NC(=O)Nc2ccc(OC)cc2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939198	HGXGOJFSZDYBHJ-MKYKQAKUSA-N	631.774	3.360	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCCC[C@@H]3N(C3CCCCC3)C1=O)N2	100425558	QGCLCTDPCULJRD-AEFFLSMTSA-N	522.649	3.117	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4[C@H]5CC[C@H]4COC5)n3)cc2)cc1OC	101366721	JZFIPMXPLAGXPO-VXKWHMMOSA-N	547.616	3.404	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(N)=O)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)N(C(=O)Nc1ccccc1C)c1ccco1	103286034	WISRUCBKHFSEIT-AGHIRLCFSA-N	572.659	3.293	0	1	KGAF	
COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1	104480867	OUFRZPNINNETRA-VSGBNLITSA-N	575.662	3.475	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCSC)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104645792	HLVDYSISINBXSG-FYYLOGMGSA-N	502.633	3.382	0	1	KGAF	
NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NS(=O)(=O)c3ccc(-c4ccccn4)s3)cc1-2	138407335	ZCKOCTBVIHEEFM-UHFFFAOYSA-N	606.711	3.309	0	1	KGAF	
CCCNC(=O)c1cc(N)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1	144126112	DYTDEPZGORNDPN-XZWHSSHBSA-N	610.777	3.466	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2cc(OCC(=O)O)ccc21	148176233	UPNAOLQUAQLVHO-GBLZOACLSA-N	543.939	3.135	0	1	KGAF	
Cc1cc(C)cc(C2=C3N=CC=C3C=[N+]2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H]([C@@H](O)OC(=O)[C@H](C(=O)O)[C@H](CCO)NC3CCCC3)[C@H](O)[C@H]2O)c1	150349570	YIWADTUFVYEERN-YJAWWKGZSA-O	866.897	3.230	0	1	KGAF	biogenic,in-vitro
CCCCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H]1C	169366551	ATIDEUREAKKFDY-RIYGFGKSSA-N	805.104	3.365	0	1	KGAF	
COCCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C(N)=O)CC1	219794408	NCEKGJMLNJWDDU-UHFFFAOYSA-N	564.588	3.141	0	1	KGAF	
CC[C@H](C)[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)/C=C/[C@@H]1C	255221129	JJEXXRLQYFLSMX-ICPZLEJBSA-N	664.877	3.185	0	1	KGAF	
CC1=C[C@@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H](O)[C@H](C)OCC/C(C)=C/C(=O)OC[C@]2(CC1)[C@]4(C)[C@]31CO1	255226371	LIZTVRFBEXUQHG-BSHNIJGFSA-N	514.615	3.343	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O	255274018	VSYAVGJIENUTGR-NVIXPISTSA-N	642.794	3.406	0	1	KGAF	
CC(C)(c1ncc(-c2cccnc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@@H]3C=CC=C[C@@H]32)[C@H](C(=O)NCC(F)(F)F)C1	299808247	MRGIWJDMKZRBCL-ODMITSCGSA-N	752.835	3.233	0	1	KGAF	
COC(=O)c1cc(Br)c2[nH]c([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)nc2c1	586940542	XHJNPYHASYOURQ-SFHVURJKSA-N	535.420	3.062	0	1	KGAF	
CCCCCOc1cc2nc([C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCCNC(C)=O)NC(C)=O)[nH]c2cc1Br	587226946	VXOHCMHFUIPQJU-CSODHUTKSA-N	609.566	3.387	0	1	KGAF	
CC(C)Oc1cc(Br)ccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281689	IHJJJTZMNPTHRJ-QYTFUOJBSA-N	659.482	3.187	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Br)cc2OCCCCC2OCCO2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281826	JXRDCDDIIQKWKY-YHVKRWFOSA-N	745.572	3.322	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12CCCOc1ccc(C)cc12	961957118	ZMMYOPZLNYGINC-HEWUYBSCSA-N	527.621	3.103	0	1	KGAF	
CN1CCN(CCc2nnc(-c3cnc4ccc(-c5cncc(NS(=O)(=O)c6ccc(F)cc6F)c5)cn34)o2)CC1	1857566250	YCQFIKIQSUGWTC-UHFFFAOYSA-N	580.621	3.315	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@@H]2OCCN[C@@H]2c2ccc(Cl)c(Cl)c2)cc1F	1857645843	HZXKYOMFVBZNGK-SJORKVTESA-N	523.370	3.412	0	1	KGAF	
C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cnccn4)nc3[C@H](C)[C@@H]2[C@@H]1O	2356478188	VLNSZZSTJMAVGK-JOBVVLGVSA-N	515.705	3.450	0	1	KGAF	
CC(C)[C@@H](C)C=C[C@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@]4(O)C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C	2356484256	OHZYISZWOVEBCJ-SDXOTFPYSA-N	592.814	3.321	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NC[C@H](O)Cc1c(Br)ccc(O[C@H]3CNC(=O)O3)c1Br)=NO2	2356488635	UQKZBULTPVHBNA-ARXMZPOHSA-N	775.039	3.097	0	1	KGAF	
COC(=O)C=C1C[C@H](C)[C@H](C)[C@H](OC(=O)c2ccccc2)c2cc3c(c4c2[C@]1(C(=O)C(=O)OC)CO4)OCO3	2356632257	YCWBIIJFJQIHOP-NEDRYCQDSA-N	536.533	3.461	0	1	KGAF	
CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@]2(CCc3c(cc(OCCc4ccccc4)c(O)c3OC)C(=O)OC2)[C@H](O)[C@H](O)[C@H]1O	2356738394	GPSTWMJNPRMNDH-PQXLBKJVSA-N	810.898	3.397	0	1	KGAF	
O=C(O)[C@@H]1[C@H](CC2(c3ccccc3)CCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1	2356776660	IRHNNVLGFBCHAC-DXHRUAIRSA-N	741.794	3.089	0	1	KGAF	
CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)C1CCCCC1	66129385	BUQVIKDDOYPBPJ-ZQPSKXNCSA-N	545.680	3.343	0	3	KGAF	
COC(=O)[C@H]1C[C@@]2(C)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]2N1C(=O)CNC1CCCCC1	203471103	CRWSPPCPKXGUFA-MVNQZMKCSA-N	511.644	3.176	0	3	KGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCCN1CCCC1=O	4153161	AJUXEPHYBBLMCA-NOZRDPDXSA-N	525.602	3.332	0	1	KGAF	
CC(C)[C@H](NC(=O)Cc1c[nH]cn1)C(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C	27324487	ZRLPQYDAFAJZCB-QHYGJLJCSA-N	637.847	3.157	0	1	KGAF	
COc1cc([C@@H]2SC[C@H]3C(=O)N4[C@H](CS[C@@H]4c4cc(OC)c(OC)c(OC)c4)C(=O)N23)cc(OC)c1OC	28823758	BSESKALUIYIAGI-GSXLLEEASA-N	562.666	3.337	0	1	KGAF	
Cc1ccc(CNC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1	28952304	LHLMXUIIDZMSKK-OAQYLSRUSA-N	506.569	3.241	0	1	KGAF	
CSc1ccc(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2)C(C)C)cc1	29565477	IKKRRLWYKMQCOX-PUIUQNQWSA-N	677.702	3.480	0	1	KGAF	
COC(=O)c1c(NCCc2ccc(S(N)(=O)=O)cc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O	49867676	IVZXRINVYCVDJL-UHFFFAOYSA-N	536.635	3.446	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2	82165581	CZCDGAMCQSYUBD-UIOOFZCWSA-N	520.674	3.172	0	1	KGAF	
Cc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1	82200968	LRVHXGCUYNFQRV-NRFANRHFSA-N	525.609	3.194	0	1	KGAF	
CC(C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	82236435	CPOUYAQGTVFKBZ-NSOVKSMOSA-N	528.653	3.318	0	1	KGAF	
COc1cc(N[C@@H](C)CCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)c2nc(C(C)(C)C)ccc2c1	84618804	FRMKVVVCMRCVKG-TUSQITKMSA-N	571.811	3.308	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)O3)cc1	95750216	LRVBMWIPYPVUEO-HGPRPZRGSA-N	639.837	3.483	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@H]1CN(C)Cc1ccncc1	95833896	AIDNMMLWUKBAII-YYDVJCTNSA-N	544.699	3.296	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc4c(c2)OCO4)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95834908	JBQLQJBKRILBSN-ZNFWPTJWSA-N	563.655	3.062	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)c4ccncc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95834967	IGIPABHUNJZEMU-ISJBWFOZSA-N	566.680	3.183	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1	95899303	OHODHYUDYLBOHG-DBSKKGOSSA-N	500.617	3.321	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1	104372303	SMXSSSSAYXYTOR-DNRSQYFGSA-N	552.741	3.268	0	1	KGAF	
COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c(OC)c1	104487128	KARPFKPKPJKKAU-SXOMAYOGSA-N	545.636	3.279	0	1	KGAF	
COc1ccc(OC)c(CC(=O)NCC2CCN(c3nc(NCCCN4CCOCC4)c4cc(OC)c(OC)cc4n3)CC2)c1	105134162	VJRCFDHNZHIYAE-UHFFFAOYSA-N	622.767	3.374	0	1	KGAF	
N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1	114707834	SCNRGUIPJWPPAH-UHFFFAOYSA-N	515.618	3.449	0	1	KGAF	
CCc1cccc(-c2c(F)cccc2[C@@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C[C@H](O)CN)C2)c1	144503063	IIIBTAZKWKWKNG-RLPNJSHFSA-N	529.653	3.327	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2	165773381	KTPPADKJWLPNIZ-FIRIVFDPSA-N	673.811	3.210	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[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	169354035	ZTDKVMADJVBLJN-ZLSMAIJUSA-N	910.108	3.470	0	1	KGAF	
C=CC1=C(C)[C@@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O	238788075	YPLJVRLRZHFNIJ-WVLFPKRMSA-N	630.698	3.124	0	1	KGAF	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCO)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	253634412	SQOGRSWXCXOFAQ-AWWRJJNMSA-N	624.860	3.184	0	1	KGAF	
OC/C=C1/CN2CC[C@]34c5ccccc5N5[C@H]3[C@H]([C@@H]1C[C@H]24)[C@H]1O[C@@H]5[C@@H]2[C@@H]3N1c1ccccc1[C@@]31CCN3C/C(=C/CO)[C@@H]2C[C@H]31	255201349	BZSILKZMIXWISN-TVKPCJKTSA-N	602.779	3.221	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@@]2(O)[C@@]2(O)CC[C@@](O)([C@H](C)OC(=O)c3ccccc3)[C@@]12C	255205631	DHPOAXYZYAJYEU-KANDXDQOSA-N	530.658	3.138	0	1	KGAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C	299848406	ORJUFFWHQSMCPV-VZMNLFTGSA-N	792.028	3.006	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2	299884750	UJYWMIKBDGKEOK-QXGAZULMSA-N	560.695	3.188	0	1	KGAF	
N=C(N)NCCC[C@@H]1N=C(O)[C@H](CCN)N=C(O)[C@H](Cc2ccc(O)cc2)N=C(O)CN=C(O)[C@@H](Cc2ccc3ccccc3c2)N=C1O	328577291	HARPNEHNTFUJLG-BPXGVECKSA-N	673.775	3.213	0	1	KGAF	in-vitro
CN(C)S(=O)(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1	586950334	UQPQLOXNNAATMZ-UHFFFAOYSA-N	514.585	3.052	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(=O)N(Cc4ccc(Br)cc4)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281204	AUGUNTCQGUODOK-KPDQASITSA-N	732.536	3.101	0	1	KGAF	
C[C@@]1(c2cc(Br)ccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282321	MXBGGGLKNRZMND-OQTUKKHTSA-N	649.874	3.227	0	1	KGAF	
CN(C)/C=C\[C@]1(c2ccc(Cl)c(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283757	DRSRMZDFCGNQCN-LOCXGFAMSA-N	660.503	3.174	0	1	KGAF	
C[C@@]1(c2ccnc3cc(Br)ccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288158	ZOWJGQQJJDIDGH-WQXFPOCQSA-N	666.477	3.122	0	1	KGAF	
CC(C)Oc1ccc([C@@H]2CCC[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1	587310089	VZLKEFDLTMHDLV-OUFWEBOASA-N	634.678	3.390	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccc(C5OCCO5)cc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587314930	KUNVPIIVEOMBMV-QCFFNCGBSA-N	670.667	3.350	0	1	KGAF	
CCCc1sc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Br	587316316	VRPBGPSICKCLTM-UKZGBXCVSA-N	649.512	3.414	0	1	KGAF	
O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cc(C(=O)O)[nH]c1-2	587349912	WANJWHBDGHJQDP-NGOKVRLYSA-N	558.430	3.467	0	1	KGAF	
COC(=O)C(=O)C[C@]1(c2ccc(N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587595122	OTWGQMAPARTSED-RBJSKKJNSA-N	503.507	3.218	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccc2c(c1)OCO2	653773200	PJIBCQWLGBBVLA-REIDKSKDSA-N	512.607	3.319	0	1	KGAF	
O=C(Cc1ccccc1)N1CCN(c2cc(O)nc(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1	653802185	GXUDYHKLJVYFBX-UHFFFAOYSA-N	611.680	3.204	0	1	KGAF	
COc1nccnc1[C@H]1c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962967264	KDBSXJWNDLLKLB-CECALHEMSA-N	523.929	3.187	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1	1772578596	YPNNXXPKKGJATB-CSJGYEOBSA-N	571.930	3.310	0	1	KGAF	
O=C1CC[C@@H]([C@H](O)S(=O)(=O)O)NC(=O)C2(CCCCC2)NC(=O)O[C@@H](c2cccc(Cl)c2)CCCCCCN1	1772627711	HBDTUQSIMOOGHU-QZNHQXDQSA-N	588.123	3.362	0	1	KGAF	
CSCCO[P@](=O)(NCCc1c[nH]c2ccccc12)OC[C@H]1O[C@@H](n2c[n+](CCOc3ccc(Cl)cc3)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O	1772630838	VUGZELYIYNDPAS-GVGXKRLDSA-O	735.180	3.176	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc(N5C(=O)[C@@H]6[C@H]7CC[C@@H](O7)[C@@H]6C5=O)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	1772632446	NBLMKIAZVDMSOD-NWJDUUMMSA-N	668.655	3.211	0	1	KGAF	
CCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O	1857533872	BKIDOUNPIDPTIX-RGLBQOMHSA-N	637.822	3.457	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C[C@@]3(O)[C@H](C(=O)[C@@H]2OC(C)=O)C2=C(CC[C@]4(C)C2=CC(=O)O[C@@H]4c2ccoc2)[C@@]13C	2356333861	XHFDKRUZXVKRBV-MMYBBCIGSA-N	524.566	3.372	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	2356490421	IDZOCBLGABRNMI-FKYWSOAYSA-N	702.890	3.299	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](C2=C(CC(=O)N3CC(CNC)C3)CNC(N)=C2)[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356820767	FOBDHDCMGKEYMY-ILKOZQMQSA-N	658.796	3.004	0	1	KGAF	
COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H]2C[C@@H](O)CCC[C@@H](CCO)C2)OC(C)=O)c(C2=C[C](N)NC=C2)cc1O	2356839136	BOGNJCMENFRQPV-VAZOZHDGSA-N	573.707	3.475	0	1	KGAF	
CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCCCS(C)(=O)=O)c(C(C)C)c23)c(F)cc1F	3938408	ITQSJZWWFWDOKJ-UHFFFAOYSA-N	540.549	3.149	0	1	KGAF	
CN1CCCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(Nc4ccccc4Cl)c(=O)c3=O)c2O)CC1	3989344	DWGOCGSWVMAWCI-UHFFFAOYSA-N	525.414	3.108	0	1	KGAF	
Nc1ccccc1CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	4229613	TWLPVQIFFGITIA-AZGAKELHSA-N	522.646	3.378	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H]1CCCN(CCO)C1)C2	28256762	WNAMEDIVXAAFJK-XQHNTHMKSA-N	557.801	3.312	0	1	KGAF	
CC(=O)N1CCc2c(c(-c3ccc(Cl)cc3)nn2C[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1	28340976	SCWHFQRBBAOZEQ-HSZRJFAPSA-N	549.075	3.449	0	1	KGAF	
Cc1nn(C)c(Cl)c1CN(Cc1c(C)nn(C)c1Cl)C[C@H]1CC[C@H]2CN(c3nc(N)n4nc(-c5ccco5)nc4n3)CCN2C1	28636501	CDSXPZHISTVUSW-UXHICEINSA-N	654.611	3.355	0	1	KGAF	
Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1F	28952416	DGSGUNUOVWWVMQ-FQEVSTJZSA-N	510.532	3.072	0	1	KGAF	
O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCOCC2)cc1F	29131404	ATUOWYMDQOHEOU-QILOHQJPSA-N	566.080	3.254	0	1	KGAF	
CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C	29480535	LARLJDMEHWHSJU-ULWBFFEXSA-N	737.961	3.211	0	1	KGAF	
CCCC[C@H](NC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(=O)OC)C(=O)OC	42963885	JWDGARVHDCCLBS-GOTSBHOMSA-N	607.616	3.402	0	1	KGAF	
CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1	72135949	VIPMTUYPEPIIPC-NDEPHWFRSA-N	567.712	3.297	0	1	KGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)Cc1cccc(OC)c1)CC3	82222900	BGNIFBYEDQHMDB-SFHVURJKSA-N	531.613	3.283	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1	82236114	KWHCJVRCUAPULI-JWQCQUIFSA-N	506.647	3.008	0	1	KGAF	
COc1cc(Cc2cnc(Nc3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)nc2N)cc2c1OCCN2	84602129	WZQCANAIDLCZOQ-UHFFFAOYSA-N	533.520	3.088	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O	84706002	ZHRZJBVCMAGJJK-XGSSJENOSA-N	548.728	3.201	0	1	KGAF	
CC[C@@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COP(=O)(O)O)c3cccc(Cl)c3)c2)n1	89469472	XBBMMBBDCZWWLJ-PKOBYXMFSA-N	523.914	3.197	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1	95610287	ASPCWFGSNWXDNM-DZGJZBMSSA-N	804.039	3.429	0	1	KGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95731673	HCERARMSZYIAOP-LFBZRNKISA-N	502.633	3.319	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95781628	FKJHQXRSTKRGFV-BNJCFXFUSA-N	649.763	3.105	0	1	KGAF	
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95853402	UGHRLCJQQBYBPV-JYEBCORGSA-N	512.651	3.349	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95860487	YSVOKJWJLAKWCL-KSWJDTNCSA-N	651.786	3.434	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2c(NS(C)(=O)=O)cccc2C1=O	95862270	GHSBNWVRWBOOLF-JLHGSKIFSA-N	543.608	3.429	0	1	KGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NCC4CC4)O[C@H]2CO3)c1	95889005	ONYJIVQRGUCJNV-VTZPFEBOSA-N	507.587	3.244	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1	95900825	OKSBXXIUCLCGOM-RXDHMRHRSA-N	515.006	3.406	0	1	KGAF	
O=C(O)Cn1ncc2c(Nc3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc3)ncnc21	96914187	AMNNEJSLJNRAOB-UHFFFAOYSA-N	503.338	3.218	0	1	KGAF	
OCCNc1nc(N2CC3C[C@H]4CC2C[C@@H](C3)C4)c2nc(NCCO)nc(N3CC4C[C@H]5CC3C[C@H](C4)C5)c2n1	100406727	OVGSNNACDGAGFD-ULHDHVSPSA-N	548.736	3.258	0	1	KGAF	
CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1\C(=O)Nc2ccc(Cl)cc21	101747634	SHCMYTDRHCNKAK-IQGIQZAKSA-N	558.100	3.301	0	1	KGAF	
CCCCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1	103253189	VNEQPJLMJZYEMB-UDNULRQISA-N	574.518	3.024	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1	104344662	XBXCOOJDXGUEQW-VSGBNLITSA-N	607.752	3.472	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1	104487174	JYTFMBHUOKQGLH-ZNZIZOMTSA-N	564.683	3.071	0	1	KGAF	
Nc1nccn2c([C@H]3CC[C@@H]4CNCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	145557122	ZNXJVIMHAMGCOT-PKOBYXMFSA-N	550.545	3.322	0	1	KGAF	
Cc1cc(CN(CC2CC2)[C@@H](CC(=O)O)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O	225122522	BPZDYOBYHIQUAE-VWLOTQADSA-N	533.625	3.297	0	1	KGAF	
COc1c(O)cc([C@H]2Oc3cc(O)c(Cc4c(O)cc(O)c5c4O[C@H](c4cc(O)c(OC)c(O)c4)[C@@H](O)C5)c(O)c3C[C@@H]2O)cc1O	238760854	TYJPPVWEHLOVDX-SRPPIYJJSA-N	652.605	3.014	0	1	KGAF	
O=C1N[C@@H](Cc2cccs2)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	238775698	REILDYBHTSSVQM-XSJMBSDKSA-N	670.795	3.111	0	1	KGAF	
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	255220224	ITMUUFDDBRYVNJ-JHGIBPJHSA-N	518.691	3.153	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H](OCCC4=CC(=O)OC4)[C@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)/C=C(\C)CCO)CC1	255264168	SBZMQFWYHDOLHG-FENJEYBZSA-N	642.742	3.195	0	1	KGAF	
N[C@@H](CO)COc1c(Cl)cc(-c2nc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)no2)cc1Cl	299836570	NNXHYPWIPVOCAK-INIZCTEOSA-N	526.808	3.358	0	1	KGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3ccnc(Br)c3[nH]2)c1F)N1CCOCC1	587137402	YNZSQOKBXNULIY-UHFFFAOYSA-N	520.178	3.310	0	1	KGAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C(=O)[C@@]5(CC[C@]34C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]5[C@@H](c3ccc(O)cc3)O4)[C@@H]1CCC2=O	587311654	FGPSVINBJUXZMA-JEYXKIPUSA-N	718.796	3.426	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccsc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318174	GUYCZHAUIFWMPD-ZWCJEHAESA-N	604.633	3.366	0	1	KGAF	
CCOC(=O)c1ccc([C@@]2(CCc3ccc(F)cc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963215475	APDLCEFWIUXCIL-MOMDTQCHSA-N	516.573	3.360	0	1	KGAF	
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)C1CCCC1	1911582532	PFQCUMURCZHTBY-NNDBWJOKSA-N	623.747	3.479	0	1	KGAF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(COC2CCCCC2)C(C(=O)O)=C3C1	2356359383	JPNKXCQWPXBAPH-IJUMAHODSA-N	500.684	3.093	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@]5(CO3)[C@H](CC[C@@H]3[C@H]5CC[C@@H]5C(C)(C)[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@@]53C)[C@]24C)O[C@H](C)[C@@H](O)[C@@H]1OC(C)=O	2356370461	AICJONNKRALLJR-PTMKIJQASA-N	981.183	3.164	0	1	KGAF	
COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=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	2356379771	HPKJCCRTIBWLDB-ZLHWZEDQSA-N	534.734	3.208	0	1	KGAF	
COc1cc(C[C@@H]2CO[C@H](c3cc(OC)c(O[C@H](CO)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@@H]2CO)ccc1O	2356468185	SXNFVPYRZNNKOI-RMYKKTMWSA-N	586.634	3.144	0	1	KGAF	
CC=C(C)C(=O)OC[C@@]1(C)[C@@H]2[C@H]3C=C(COC(C)=O)[C@@H](O)[C@@]4(O)[C@@H](OC(=O)C(C)=CC)C(C)=C[C@]4(C3=O)[C@@H](C)C[C@H]21	2356664922	NNUPVFIXTQOMDD-HLCCJBGRSA-N	570.679	3.393	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H](O)[C@@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)[C@@]3(C)CC[C@@]23C[C@@]32CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@H]12	2356811756	BGABBPGRYJSRGX-ZPDYSYDSSA-N	664.877	3.471	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O	2356814784	CLDKKSHLFNGAKV-BGBNXGLDSA-N	599.725	3.116	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O	2356817170	DIJPHAVBBAOWBD-JKFUUZAHSA-N	728.976	3.088	0	1	KGAF	
COc1cc(CC[C@@H]2C[C@H](O)C[C@H](c3cc(OC)c(O)c(OC[C@@H]4N[C@H](C)C[C@H](CO)[C@H]4CC4=CCNC(N)=C4)c3)O2)ccc1O	2356851201	QFCSLVGBXVXWST-ITJDTEKQSA-N	639.790	3.403	0	1	KGAF	
CC[C@H](O)CC[C@@H](C[C@H](CCc1cc(CC2=C[C](N)NC=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O	2356872679	TYTXRFNNDWTNRZ-HJOGWXRNSA-N	503.616	3.172	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]3(OC(=O)NCC3CCCCC3)C2)cc1	72121526	GUBLWMWAHUMRQH-FQLXRVMXSA-N	624.757	3.398	0	3	KGAF	
COc1ccc(-c2ccc(CN3[C@@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1OC	72142485	AXIGXHYTMCEMQM-PMERELPUSA-N	627.764	3.314	0	3	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)Cc3ccccc3OC)C2)c1	785542	SRKDQUISDOMOBP-AOYPEHQESA-N	503.599	3.331	0	1	KGAF	
COC(=O)C1=CC2(Br)[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]12	3171323	WPYHPURFBIQXAY-XTPMQHAGSA-N	563.404	3.091	0	1	KGAF	biogenic
O=C(NC[C@H](NS(=O)(=O)c1cccs1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1	3932396	WVUZBVPGGBTRTK-HNNXBMFYSA-N	527.715	3.118	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)OCCc1ccccc1	26288337	MMHYUAMKDIYFDY-OIFRRMEBSA-N	707.825	3.386	0	1	KGAF	
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H]1CCCN(CCO)C1)C2	28256767	WNAMEDIVXAAFJK-JWLWIDMJSA-N	557.801	3.312	0	1	KGAF	
CO[C@@H]1O[C@@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	28525772	QISQMCZIWCKFBI-CLJKJHMXSA-N	619.683	3.328	0	1	KGAF	
CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCc1nn[nH]n1)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2	29465571	DKZVMSFPFHQYJP-VSGBNLITSA-N	545.552	3.494	0	1	KGAF	
CC(C)OC(=O)[C@@H](C)N[P@](=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)Oc1ccccc1	32087487	FXYFKOUCXOUPBQ-RJDSNXINSA-N	517.527	3.159	0	1	KGAF	
CCN(Cc1cc(=O)oc2cc(Cl)ccc12)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	34718175	FLRZXQXHDBGMRH-ZBEGNZNMSA-N	517.050	3.284	0	1	KGAF	
CCCC[C@@H](NC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(=O)OC)C(=O)OC	42963882	JWDGARVHDCCLBS-DHIUTWEWSA-N	607.616	3.402	0	1	KGAF	
COc1cc(COC(=O)CCCCCO[N+](=O)[O-])cc(OC)c1C(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1	49639502	CGQOLHPUYDAYPB-NRFANRHFSA-N	669.754	3.196	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(CNC)CC3)n2)CC1	49680053	NBXSCIMTESFXBE-SANMLTNESA-N	637.782	3.014	0	1	KGAF	
CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(C/C=C(\C)[C@H](OC(C)=O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2	49720129	DFTIXNMTJMAJDC-PROMVCCYSA-N	692.755	3.108	0	1	KGAF	
COc1ccc2c(c1)C[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(C)cc1)[C@@H](C)O)CC2	64527174	KRHHMHLSHXPOTP-MKHQXPOJSA-N	571.718	3.408	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](Sc2nc(S)c3c4c(sc3n2)CCCCC4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	64564356	QPZUIKDMJBIUFK-ZVQINVJOSA-N	598.721	3.424	0	1	KGAF	
COCCO[C@@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N	64624493	ICCXIDTYQFYPNV-UCPYNOCCSA-N	597.831	3.237	0	1	KGAF	in-vitro
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2	82164952	KTQZGJOJSYERRA-KJXAQDMKSA-N	500.684	3.366	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	95613637	WPCFURQHDKJTAG-GRFTUMMMSA-N	846.035	3.493	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95754573	WRYDICZJHGTFEJ-DGUDUIIESA-N	569.659	3.258	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95837445	YVPPWHBSXPUNSW-QZTZHPFYSA-N	557.635	3.358	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N(C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CCCCNC(=O)/C=C/c1ccc(O)cc1	96130855	IHDGRMXKGXPBRQ-SIDKLPQUSA-N	853.974	3.309	0	1	KGAF	
O=C(NCc1cccc(Cl)c1)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O	96900753	AVXGGEFLORGKGC-QPXQOZNCSA-N	655.280	3.285	0	1	KGAF	
CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(N)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1	103248744	CZMDWZPSXYKKPY-UHFFFAOYSA-N	518.603	3.339	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cnccn4)C3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	105130191	GZDZVBVVLDOOBU-IBGZPJMESA-N	559.627	3.118	0	1	KGAF	
COCC(=O)NCC1CCN(c2nc(NCCc3cccc(OC)c3OC)c3cc(OC)c(OC)cc3n2)CC1	105135096	RJBJLAXQRMGINU-UHFFFAOYSA-N	553.660	3.298	0	1	KGAF	
COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CO)c2)c1	148934887	FWOABRZQDCHSCB-UHFFFAOYSA-N	537.598	3.039	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1	169318077	WYFXWUPYXCJJHI-KGGRVZRZSA-N	771.960	3.436	0	1	KGAF	
CC1=C2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C	169318890	ZMOGQUZDNDWVKU-KSYMCXMQSA-N	632.835	3.385	0	1	KGAF	
COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCN(C)C)cc43)c2=O)CC1	169327743	NTCOZURJKJMLEZ-UHFFFAOYSA-N	564.712	3.016	0	1	KGAF	
CN[C@@H](Cc1ccccc1)C(=O)N(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C	169692105	IHDGRMXKGXPBRQ-RDFPZFIVSA-N	853.974	3.309	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCC1	169729340	CCRXOGOQFWDYFL-WNDWTEPNSA-N	790.012	3.039	0	1	KGAF	
CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@@H](O)[C@@]2(OC(C)=O)C[C@@]1(C)OCC(C)C)[C@@H]3[C@@H](C(C)(C)OC(C)=O)C=C[C@H]4OC(C)=O	255207481	DQTXQTDQFGPFKI-KBMCGPJJSA-N	680.788	3.218	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@@]5(O)[C@@H](OC(=O)c6ccc(OC)c(OC)c6)CC[C@@]3(C)[C@@H]5C[C@@H](OC(C)=O)[C@H]4[C@@]21O	255234243	MHQPNCBMPCWYOY-JNFBNXFXSA-N	799.955	3.236	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCCc4cc(Br)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282179	MDMFXEATNLYNBW-ZWCJEHAESA-N	655.494	3.280	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCc4c(Br)c(Br)c5c(c42)CCO5)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286578	NQUXHVZHSKRSRA-GOESNOPOSA-N	748.373	3.198	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(F)c(OCc4ccccc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290287	IYUMNRWDLUCRMM-ZRNVJYDMSA-N	646.620	3.355	0	1	KGAF	
O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@]2(N1)c1ccccc1OS(=O)(=O)[C@@H]2C(=O)Nc1ccccc1	962637586	MNEQBXCJLVWHPF-LEEZEASISA-N	548.495	3.157	0	1	KGAF	
CN1CCN(c2c(-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)c(-c3ccc(F)cc3)nn2C)CC1	1772637565	GZKXLOLAQZXUSN-UHFFFAOYSA-N	529.555	3.474	0	1	KGAF	
CNC(=O)c1ccccc1N=c1[nH]c(Nc2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)ncc1Cl	1857545777	WAPPPJLAYCCQJK-INIZCTEOSA-N	510.982	3.025	0	1	KGAF	
CC[C@H]1CC[C@H](C2=NC(=O)C3(CCN(S(=O)(=O)CCc4c(C)cc(N(C)C(N)=O)cc4C)CC3)N2)CC1	1857577984	NVVODIMTCYSOKK-MEMLXQNLSA-N	531.723	3.270	0	1	KGAF	
Cc1cc(SCc2nnc(-c3ccccc3)n2N)nc(SCc2nnc(-c3ccccc3)n2N)n1	1857648564	DLNVFFDGEZTSCH-UHFFFAOYSA-N	502.633	3.314	0	1	KGAF	
COCC(=O)CN1CCN(C2=Nc3cc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)ccc3OC2)CC1	1857652100	FDCVHQXLEPXDFX-UHFFFAOYSA-N	601.632	3.092	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C5=C(CC[C@@H]43)[C@H]3CC(C)(C)CC[C@]3(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC5)C2(C)C)[C@H](O)[C@H](O)[C@H]1O	2356405734	CESLMJOIHBNCGO-YBIFUYGWSA-N	750.967	3.098	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C)Oc2ccc(c(OC)c2)C=CNC1=O	2356582281	DLQAPJHZUAUKEW-JMMUIAHUSA-N	661.844	3.379	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@](O)([C@@]3(C)CC[C@H](C(C)(C)O)O3)[C@H]12	2356594444	UKBKOTMGOXIIDA-NZYOIRSVSA-N	696.919	3.222	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(CO[C@H]2CCC[C@@](O)(Cc4ccccc4)C2)C(C(=O)O)=C3C1	2356708568	UUVPTVUTLXEJKP-YOQVJOKQSA-N	636.834	3.040	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356745371	VEFSVJGWJQPWFS-FYTDRVHNSA-N	806.987	3.031	0	1	KGAF	
NC(=O)[C@H]1C[C@@]2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)CC(c1ccccc1)c1ccccc1	17307145	SPTUTNRVPUVGLS-UHRJZISRSA-N	579.657	3.075	0	3	KGAF	
CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O	73274115	CFKXLZMHZOCZAV-DFWHHEQISA-N	558.716	3.485	0	3	KGAF	
CCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCSCC1)C2	95600867	KPWCUQUNRCHPMD-BCHFMIIMSA-N	500.617	3.347	0	3	KGAF	
COC(=O)[C@@H](c1ccccc1)N(Cc1cccc(CN([C@@H](C(=O)OC)c2ccccc2)S(C)(=O)=O)c1)S(C)(=O)=O	169300913	NVFXSDRCIHISOF-CLJLJLNGSA-N	588.704	3.038	0	3	KGAF	
Nc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	4201209	FASQNWAOYGNNEP-VPUSJEBWSA-N	530.625	3.388	0	1	KGAF	
CSCC[C@@H](NC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)NCCC(=O)O	15959671	JCDSYMXJEDWHAY-LJQANCHMSA-N	502.589	3.226	0	1	KGAF	biogenic
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC([C@@H](C)N(C)[C@@H](C)C(=O)O)=C[C@@H](Cc2ccccc2)C1)C(C)C)C(C)C	26955060	CFBIDGRJQSJSBP-GQOAOLNGSA-N	600.801	3.114	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)C[C@@H]2CCC[C@@H](NS(N)(=O)=O)C2)cc1	27191328	XWAZIGBGWMARQQ-NLDZOOGBSA-N	664.891	3.050	0	1	KGAF	
CC(C)OC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1	28223075	NWNRXYIFWXPWLQ-LOSJGSFVSA-N	520.655	3.452	0	1	KGAF	
O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]12O3	38147173	HQJFJOMIRKJSCU-HGQALCJKSA-N	541.092	3.364	0	1	KGAF	
COc1ccc(OC)c(/C=C/C(=O)NC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)c1	40423980	CEVLVQJBAWGVRE-QPJJXVBHSA-N	518.010	3.399	0	1	KGAF	
O=C(O)Cn1nnc(-c2cncc(-c3cn(Cc4cc(Br)c(Br)c(Br)c4)nn3)c2)n1	68200287	KFLRCBGJPSBTOG-UHFFFAOYSA-N	599.041	3.414	0	1	KGAF	
COC(=O)[C@H](CCCCNC(=S)Nc1ccccc1C)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1	71295380	MUVIGOSZVQVKBO-QFIPXVFZSA-N	523.659	3.369	0	1	KGAF	
CC(C)C[C@@H](CN1CC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C1)NC(=O)OCc1ccccc1	84541645	YCGCXDDZHQMZQY-GMQQYTKMSA-N	581.714	3.433	0	1	KGAF	in-vitro
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)NC(=O)c3ccco3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	95605499	NRHSXZFXOQDXDR-RNAPXVLBSA-N	552.561	3.011	0	1	KGAF	
COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(OCCCOc2cccc([C@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)c2)c1	95617124	KGJITJPRHVPTGJ-RYNFHTSCSA-N	790.965	3.448	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95855805	YSVOKJWJLAKWCL-QPPRZBLKSA-N	651.786	3.434	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1	95857466	WYPGSQIBOYUSAK-WATLYSKOSA-N	551.648	3.154	0	1	KGAF	
COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)/C=N/CCNCCNCC/N=C\2	104259890	XMEUERRTPNIWEK-DHSSLTKXSA-N	517.630	3.287	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548364	HKZUTRHRQRVPHB-KMDXXIMOSA-N	560.692	3.215	0	1	KGAF	
COc1ccc2c3c1O[C@@H]1[C@]34CCN(Cc3nn[nH]n3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccccc1)C2	114772414	LJKWSKUTFPQAJW-LDGIGSNBSA-N	529.641	3.440	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1C1CCN(C(C)(C)C)CC1	118588559	UARIJLGMVQNUGV-SZPZYZBQSA-N	559.719	3.284	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2	165773674	KTPPADKJWLPNIZ-IOWSJCHKSA-N	673.811	3.210	0	1	KGAF	
COc1cc(CN(CC(C)C)[C@H](CC(=O)O)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O	225141327	HRBJRJICAXJECH-XMMPIXPASA-N	551.640	3.244	0	1	KGAF	
O=C1O[C@@H]2[C@@H](O)CO[C@@]23O[C@@H](c2ccc(O)cc2)[C@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)[C@@]13O	238777345	BCXLPQSOXFZGRX-QDOVTSBLSA-N	628.586	3.079	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCC(=O)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	299814953	NLNODMWUSGVHCH-DMICRPEOSA-N	910.200	3.020	0	1	KGAF	
COc1ccc(C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@H](CO)O[C@H]3O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@@H](O)[C@H](C=C(C)C)[C@]8(C)O[C@@H](OC)[C@]6(CC[C@@H]54)[C@H]78)C3)[C@H](O)[C@H]2O)cc1	299850316	QHQXGHMCSYZYOX-NDYRFATPSA-N	901.056	3.127	0	1	KGAF	
COc1cc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1OC	299863013	OKIMEEMHLQZYPS-UHFFFAOYSA-N	505.575	3.177	0	1	KGAF	
COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c([N+](=O)[O-])cc1OC	299884735	UJGHONPNCCFFAN-VVEXTSJTSA-N	512.563	3.190	0	1	KGAF	
CC[C@@H](C)C(=O)C[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)c1ccoc1)[C@H]3OC(C)=O	473083540	OLQLRZCGARQLNW-FXBBONNZSA-N	692.755	3.492	0	1	KGAF	
CC1(C)Cc2ccc(Br)cc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587281253	BSBLGEAYNTWZJI-VAAYFDLKSA-N	655.494	3.136	0	1	KGAF	
COc1cccc(-c2nc3ccc(C)cn3c2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587301932	LIJURBZKUVJEFL-ACZVVTADSA-N	682.682	3.269	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccc5ocnc5c4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587304454	RAQSZSGHIPYQEM-AVZIZDPMSA-N	639.613	3.445	0	1	KGAF	
COC(=O)c1ccc(OCCCOc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587310432	YAADYWHWTYDPSW-KKYFWQMWSA-N	730.719	3.272	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccc5c(c4)OCCCO5)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317780	XDPJRRCCRBDTHQ-XBEJKWKASA-N	670.667	3.466	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2sc(Cl)cc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1	587410827	QDAITLKYARUAOS-SIKLNZKXSA-N	519.004	3.189	0	1	KGAF	
CCN1C=C(C(=O)NCCC(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3	587769471	NOZWVERGEORMNH-ZJWNCGCPSA-N	546.393	3.409	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]12CC(=O)N(c1cccc(Cl)c1)N=C2C(=O)O	963141860	LCBMPRVVEMXQQP-JLCFBVMHSA-N	520.951	3.116	0	1	KGAF	
COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1C(F)(F)F	1772655622	UJKQZOOHKSDLBL-UHFFFAOYSA-N	502.501	3.113	0	1	KGAF	
C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2C[C@@H](C)[C@H](c2c(Cl)ccc4n[nH]cc24)C3)CC1	1857566233	RMBLQIHNCWWEMI-IEBWSBKVSA-N	535.096	3.110	0	1	KGAF	
C[C@@H]1CN(c2ccnc3c2CCN(C(=O)OC(C)(C)C)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1	1857602406	KYOAFVXWVJWQLF-SJORKVTESA-N	549.598	3.490	0	1	KGAF	
CC[C@@]1([C@H]2O[C@@H]([C@H]3O[C@](O)(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](C)C[C@@H]3C)C[C@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H]([C@@H](C)[C@@H](OC)C(C)C)O3)O2)O1	2356518445	QGGSLDWOWDHKLK-YIKZPLKMSA-N	803.040	3.032	0	1	KGAF	
COC[C@H]1O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@@](C)(O)[C@@H]2C2=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@@H](O)[C@H](O)[C@H]1O	2356714633	DHWHIUKSBPWEHK-DWDUTMIWSA-N	664.877	3.088	0	1	KGAF	
CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(=O)O1	2356742101	RJLGVVVYCIMPMK-IMXQZLMKSA-N	609.782	3.340	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@@H](C)CC[C@]2(CC(=O)O)CC2=C[C](N)NC=C2)c1O	2356811242	QRSHVBQKUMFBAV-OBAZCKOXSA-N	726.844	3.119	0	1	KGAF	
Nc1ccc(CCOc2ccc(-c3cc(=O)c4c(O)c(O[C@]56CCC[C@@H]5CCCc5c(O)cccc56)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(C[C@@H]6CNCN6)[C@H](O)[C@@H]5O)cc4o3)cc2)[nH]1	2356836023	KWGSSWXRGVWACT-JQCWUVKZSA-N	854.910	3.364	0	1	KGAF	
CC(C)[C@H](O)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356872918	ZBZWURWJOKFAOC-ZPROMTQTSA-N	532.740	3.323	0	1	KGAF	
CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cc(Cl)nc3ccccc23)CC1	38140480	DRXBAEQQCCDGLB-UHFFFAOYSA-N	544.077	3.303	0	3	KGAF	
O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1cccs1	95598657	TYDGSVXFBGIWNW-VXKWHMMOSA-N	511.047	3.488	0	3	KGAF	
COCCNC(=O)C[C@@H]1c2nc(Nc3cc(OC)ccc3OC)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	3841630	VEPVXDDYNXYVPY-XPIYKCIZSA-N	533.691	3.472	0	1	KGAF	biogenic
COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)c1	4360535	SJYZFOCGVWFGJZ-HKBQPEDESA-N	646.785	3.456	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12	26186273	KIQQXGGGWLLEMC-VQFWCGETSA-N	556.638	3.279	0	1	KGAF	
CS(=O)(=O)NC1CCN(C2CN(CC[C@@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1	27619730	HEXDZNMIGUYTNE-SANMLTNESA-N	557.588	3.352	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)c1ccccn1	29124947	HVPPBGWBHIRDDZ-ZRJFKUPHSA-N	627.742	3.344	0	1	KGAF	
CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)CC[C@H]1C)C(C)C)[C@@H](C)OC(C)=O	49817330	GQNWAMVWAYLDGZ-IUWNIBGYSA-N	749.991	3.131	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c1	82196688	YHILDMDMXCKIAX-KTIWRFAQSA-N	512.647	3.460	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1	82235359	PSSGUGPOPBLXOR-ZTCOLXNVSA-N	532.751	3.482	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C)([C@@H](OC(C)=O)C[C@H]4OC[C@]43OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C	85488411	UJFKTEIDORFVQS-QFJIGNLWSA-N	714.761	3.157	0	1	KGAF	biogenic,in-vitro
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)c4cc(NC(=O)c5cc(NC(=O)CCCN(C)C)cn5COC)cn4COC)ccc3nc2-1	95537935	WSQJHFYTSYLJNG-WBCKFURZSA-N	824.892	3.232	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1cccc(N(C)C)c1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1	95596481	CALSXGHSUKIJHM-GCIMQLSOSA-N	678.856	3.307	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95826663	TURDGVSNTPNANO-LZJCXSABSA-N	575.622	3.447	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95859633	MWXRWDOSYLDXOS-IMWIBFENSA-N	517.671	3.411	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104615034	YCWVKCCTSJFRSC-WUFINQPMSA-N	605.688	3.484	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626708	YEFZNLMBBVBMCZ-FXVJXKIMSA-N	594.709	3.079	0	1	KGAF	
CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2coc(n2)[C@H](C(C)C)NC(=O)[C@H]2N=C1O[C@@H]2C	136796241	FARIBTJPCDNMIZ-RUZYHRDJSA-N	530.651	3.025	0	1	KGAF	
CC(=O)Nc1ccn([C@H]2CS[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc3ccccc3)N[C@@H](C)C(=O)OCc3ccccc3)O2)c(=O)n1	150609354	AIOXAJYBUXOEOF-XMODGQSNSA-N	673.685	3.358	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	164272989	LAOBYPYGOYNLSZ-OBWKWBNQSA-N	677.799	3.347	0	1	KGAF	
N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)O)c1cccc2ccccc12)c1cccc2ccccc12	169330893	VWRUPGVCGZKDHX-KCHLEUMXSA-N	568.678	3.463	0	1	KGAF	
CN[C@@H](Cc1ccccc1)C(=O)N(C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CCCCNC(=O)/C=C/c1ccc(O)cc1	169692103	IHDGRMXKGXPBRQ-SVWWDSECSA-N	853.974	3.309	0	1	KGAF	
COC(=O)c1cccc(N2CC(=O)[C@@H](C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)c1	169717342	DKWABUDIZOTFHX-DEOSSOPVSA-N	510.543	3.448	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169729316	VMOWTFKEBHEKNC-AKRDVRNISA-N	842.044	3.066	0	1	KGAF	
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](CCN2CCCCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO	253700289	VOZDYIJAEDHHHH-APXPGWCMSA-N	694.951	3.470	0	1	KGAF	
COC(=O)C1=C2[C@]3(O)C[C@H]4C[C@H]5[C@@H]3CC[C@@H](C)N5[C@@]24[C@H]2CCC[C@@H](OC)[C@@H]2[C@H]1C(=O)Oc1ccccc1	255200852	BRYWWWMAZRWRKK-GHSYIGFVSA-N	507.627	3.499	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccccc1	299838665	VUJPBNGLVYQRDU-ARXPIFDKSA-N	605.761	3.105	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4ccc(Br)cc4)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	299877140	GTYGSLZFIMTGEK-UYAOXDASSA-N	583.487	3.499	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCc1ccccc1	299882628	QBRQWLPANFXODS-OCBJUFRSSA-N	573.690	3.252	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	299885186	VBJYGQMNSKOPLP-SDHSZQHLSA-N	517.667	3.002	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Br)cc(C(=O)O)c4[nH]3)cccc12	586937864	VBIGLNRAVYCGOQ-KRWDZBQOSA-N	560.430	3.138	0	1	KGAF	
C[C@]1(c2cc(Cl)cc(OC(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288967	MUUULTBPONGPDJ-MJCVKICDSA-N	654.974	3.363	0	1	KGAF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C[C@@]5(C=C[C@@]43C)c3ccc(F)cc3C[C@@H]3CCCN35)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	963100693	CKFJGONUUWYNDK-GARZRPJKSA-N	537.672	3.014	0	1	KGAF	
CCOC(=O)c1cn(C[C@@]2(c3ccccc3)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c(C(=O)OCC)n1	963686898	MGEJECFTFRXRIS-NCABMWHOSA-N	640.693	3.212	0	1	KGAF	
CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(NC(=O)c2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(F)cc1F	1772607794	JRTWOHMCRJIBOO-KYJUHHDHSA-N	720.822	3.014	0	1	KGAF	
COc1ccc(C(F)(F)F)c(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)n1	1772613514	WPDAGVJJKLBFOI-UHFFFAOYSA-N	502.501	3.113	0	1	KGAF	
CC(C)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1)C(C)C	1772642116	SMVFTECPEJXGGF-VBOOUTDYSA-N	651.834	3.237	0	1	KGAF	
CN[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C	1857755340	RIOUPOSIWLBZRW-DZUOILHNSA-N	587.850	3.428	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O[C@@H]3[C@H](O[C@@H]4CC[C@]5(C)[C@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](OC(C)=O)[C@@H]1O	2356494177	UXBDSTDTKIZOPD-QNNVNWGYSA-N	967.156	3.126	0	1	KGAF	
CC(C)CC[C@@H](O)[C@@H](C)[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356504616	YCZAEBFSTKVRIP-AIUFACFFSA-N	580.803	3.153	0	1	KGAF	
CC=C(C)[C@]1(OCCC=CC=CCC(C)=CCc2nc(OC)c(OC)c(O)c2C)O[C@H](CO)[C@](C)(O)[C@H](O)[C@]1(C)O	2356506532	MCBNRDVDSRLJAF-ZZDWIIDQSA-N	577.715	3.427	0	1	KGAF	
COc1c(OCNCCC(C)C)ccc2c1O[C@H]1c3c(cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3-c3ccccc3)OC[C@H]21	2356773519	BGQMAPQPUKAUGC-SVJJYXJASA-N	637.682	3.215	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@H](CC(=O)O)CC1=C[C](N)NC=C1	2356847341	QEWKLDAKXKHTCV-XUHNAXDOSA-N	684.807	3.267	0	1	KGAF	
COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	72139611	ODTHQFKCXSPVNU-YYZJCXNBSA-N	645.656	3.133	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2	755965	ZTTBPXBBUFLALB-WDYNHAJCSA-N	554.691	3.369	0	1	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	789332	CLTSOVLRHIVTFP-DEOSSOPVSA-N	526.678	3.464	0	1	KGAF	
O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1Cc2ccccc2OC1=O)OCc1ccccc1	5957044	NTZYPYYMADBLGL-GOTSBHOMSA-N	502.523	3.061	0	1	KGAF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)Nc1nnc(S)s1	14948798	QJVFJOYLFWWFDX-JXFKEZNVSA-N	584.749	3.079	0	1	KGAF	
CN1C(=O)[C@]23C[C@@H]4CC(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	27713591	BYZODIZALFDRTM-SVQMPZDQSA-N	507.631	3.186	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc(C(=O)O)cs1	27989952	FTHKDFFLXQKSKJ-HBMCJLEFSA-N	694.710	3.066	0	1	KGAF	
COCCOC(=O)N(C)[C@H]1CCC[C@@H]([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1	29567486	RMIHUCKIXBQQLS-ZFGGDYGUSA-N	534.631	3.367	0	1	KGAF	
CNS(=O)(=O)c1ccc2c(c1)C[C@@H](N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2	36351900	VXQKYBXFTGJBGX-QFIPXVFZSA-N	552.116	3.416	0	1	KGAF	
CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc(O)cc3)C2)cc1	42833822	XKCJLNBEKXPHNT-IGKIAQTJSA-N	546.624	3.398	0	1	KGAF	
COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1	64726128	QAWXYGIIZFMCFN-RZBJZMOUSA-N	575.731	3.482	0	1	KGAF	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N1CCC[C@H]1[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)C(C)C	68045337	LIBVTEJLTRFGCB-NCDLOLNQSA-N	739.914	3.492	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	82236083	OTJWNYRPFIYXDA-PBXQCXKZSA-N	522.646	3.002	0	1	KGAF	
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccccc1	95618672	WEHJOAAYUBXOCR-RVJUPFJYSA-N	563.647	3.233	0	1	KGAF	world
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95699464	AETIMQSMVRGFDE-RLSLOFABSA-N	530.691	3.491	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95833309	WKYLJDRGUWGTNZ-IPVFLDMMSA-N	587.720	3.028	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95848439	OBYISRQTVLJVSP-NOMHHCBYSA-N	551.688	3.457	0	1	KGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1ccc(OCC(=O)N2CCC[C@@H](C)C2)c(OC)c1	103205611	BQNZBCXXOWVVDN-CPJLOUKISA-N	500.592	3.303	0	1	KGAF	
COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1	104284796	UNRXPCNHBYPVAY-UKILVPOCSA-N	501.027	3.203	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	104372632	MPEZXAWBGOQHPQ-PXJZQJOASA-N	607.752	3.246	0	1	KGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CN(C)C(=O)c1ccccc1	104619670	CYDFCAIIDJESEJ-SVBPBHIXSA-N	539.673	3.277	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc5cccc(OC)c5o4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	105114965	DQPMWSYGFHFGCW-UHFFFAOYSA-N	590.681	3.498	0	1	KGAF	
O=C(N[C@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@H]12)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	150600849	NMQZJCLOPXNPLT-ZSGYJWGQSA-N	613.711	3.383	0	1	KGAF	
CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H]2CCCN2C(=O)C/C=C/[C@H]1C	169305285	BSNPSCNZVCCRLH-JTTMOIDHSA-N	543.657	3.468	0	1	KGAF	
CCC(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)c1ccccc1)C4=O	169358010	HVQVEQMVCYOICQ-ZNHSRBPQSA-N	726.772	3.301	0	1	KGAF	
CCCCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H]1C	169366548	ATIDEUREAKKFDY-ZMJRTYMJSA-N	805.104	3.365	0	1	KGAF	
CC(C)(C)[C@H]1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)c(Cl)c1	169722427	YIEMWPRQKSUSTE-IFMALSPDSA-N	570.064	3.353	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC	299880073	LRFOPAZPRIGFLS-KAQFTMETSA-N	579.694	3.082	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)[C@H](C)O)cc1	586934280	FGJDFPIZRQASBE-FPTDNZKUSA-N	551.046	3.426	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(C(F)(F)F)cnc4[nH]3)cccc12	586937078	RGKGCIVHVLQEAJ-KRWDZBQOSA-N	548.595	3.479	0	1	KGAF	
Cc1ccc2c3c(cc(-c4ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc4)nc13)-c1ccccc1C2=O	587103322	WDMPCEQBONPWKA-QFIPXVFZSA-N	515.547	3.029	0	1	KGAF	
COc1ccc([C@]2(Cc3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587294736	PSWNTRHIPZFHHB-CBECFOCPSA-N	660.647	3.182	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@]2(C[C@@H]1c1ccccc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587301869	RVBWSAQUGFNITM-PBRNMURQSA-N	691.730	3.407	0	1	KGAF	
O=C1c2ccc(O)cc2O[C@@]2(C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1	587358762	QJYDITSMIFXLSB-BUVQKVHISA-N	646.576	3.119	0	1	KGAF	
CN(C)C(=O)CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21	587550127	ZYHHTGLBMHTZPA-PXDATVDWSA-N	523.339	3.447	0	1	KGAF	
O=C([C@@H]1COCCN1)N1CCC2(CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1	653854004	NJSJPUBZQLJBBD-FQEVSTJZSA-N	505.450	3.203	0	1	KGAF	
CCO[P@@]1(=O)NC(C2=C(O)[C@H](C3CC3)N(CCC(C)(C)C)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21	1772647540	RVLYWDACPXMLBE-GPWHBBDMSA-N	524.580	3.415	0	1	KGAF	
C[C@@H]1CN(c2c(Cl)cnc3c2CCN(C(=O)C2CC2)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1	1857560704	NWIBUGUKJDSAMI-ZBFHGGJFSA-N	552.001	3.145	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3CO[C@H]4O[C@H]2C[C@H]43)cc1	1857568403	NEABZPBSTVJYAP-MMPAXHRISA-N	588.723	3.190	0	1	KGAF	
CC[C@H](C)[C@@H]1NC[C@H](C)Oc2ccccc2C=CCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)[C@@]2(CCOC2)NC1=O	1857627812	QRRCWLGGGQZIQF-SNUIHDFLSA-N	597.156	3.257	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)CC(=O)NCc2cccc3ccccc23)cc1	1857667877	VITDJXMDPKLTET-LVXARBLLSA-N	566.724	3.311	0	1	KGAF	
COC(=O)[C@H]1[C@@H](C(=O)CC[C@H]2[C@H](C)OC(=O)[C@@H]2C)CC=C2C[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O)[C@@H](C)O3)CC[C@@]21C	1857762013	JDVSGKQORRRBRS-CLJHTEBOSA-N	536.662	3.355	0	1	KGAF	
CCC(=O)O[C@@H](C)[C@@]1(O)CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)CC(C)C)[C@@]21C	2356372481	FUFURRIPRCIVGJ-ZVMNMCSBSA-N	524.695	3.260	0	1	KGAF	
CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)C=Cc1cn(C)cn1)C[C@@H]1C(C)=CC[C@H](C(C)C)[C@@H]1C=C2CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O	2356589429	XOPYFXBZMVTEJF-RAMBSPEESA-N	656.773	3.244	0	1	KGAF	
COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C[C@]4(CN5c6c(OC)cccc6[C@]67CCN8CC[C@@H]9OC(=O)C[C@]9(C[C@](O)(C4)[C@H]56)[C@@H]87)[C@@H]4OCC[C@]4(C1)[C@@H]23	2356717570	UPBQNQKXSOAYQO-SLJDROEYSA-N	732.878	3.484	0	1	KGAF	
CC1(C)CC(=O)[C@]2(C)CC[C@@]3(C)C(=C[C@H](O)[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]2C1	2356738140	ZSJWLJLTCOHQFN-QXCSMBJVSA-N	648.834	3.208	0	1	KGAF	
COC(=O)C1CCN(C(=O)[C@H](C)Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1	2356762006	RGTRNUSGMWSLPM-GAJHUEQPSA-N	581.666	3.075	0	1	KGAF	
COC(=O)C[C@@H]1[C@H](C)[C@@]23O[C@]4(O)CC[C@@]5(C)[C@H](CC(=O)O[C@H]5c5ccoc5)[C@@]4(O2)[C@H](OC(C)=O)[C@@H]3[C@H](OC(C)=O)C1(C)C	2356796439	NFVSJGMMXFNNGF-IUNPWXLXSA-N	604.649	3.203	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(=O)c3ccoc3)[C@H]3[C@H](OC(=O)C4=CCOC4)CCC(C)(C)[C@@]13OC2(C)C	2356863055	UPHXECHXFFEQRU-OJNVUJLWSA-N	653.681	3.143	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	61948296	ZRYCJVWXCNEQKV-HOOSLVGPSA-N	500.640	3.229	0	3	KGAF	
COCCNC(=S)N(C)[C@H]1C[C@H]2c3[nH]c4cccc(-c5ccccc5)c4c3CCN2C(=O)[C@H]1[C@H](C)O	199739786	RTYZGXPONMSASU-NSXWQBIQSA-N	506.672	3.483	0	3	KGAF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CN[C@@H](CCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)C(C)C)C(=O)O	26189756	OAWLGGACVXKUQS-BWJGENNKSA-N	650.858	3.462	0	1	KGAF	
C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@]1(=O)OCC[C@@H](c3cccc(F)c3)O1)O[C@H]2n1cnc2c(N)ncnc21	28710273	LOXJWTHQCVOGAD-VMTWMFAHSA-N	521.398	3.042	0	1	KGAF	
Cc1ccc(NC(=O)c2ccc3ccccc3c2)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1	28763568	WWTMIGWBZIKXGS-VWLOTQADSA-N	541.560	3.170	0	1	KGAF	
COc1ccc(OC)c(CC(=O)NCC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)c1	45495393	OFQZANNCAPUNJN-UHFFFAOYSA-N	520.026	3.176	0	1	KGAF	
CN1C[C@](C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3cccc(F)c3)C(=O)C(=O)O)cc21	49537186	HAMWFRTUTGKTBD-HHHXNRCGSA-N	506.534	3.394	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82200095	HAJHZOYYTJVUBV-IZZNHLLZSA-N	509.647	3.302	0	1	KGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(F)c1)CC3	82201225	CHLPXNZEBPCXJP-MRXNPFEDSA-N	505.550	3.485	0	1	KGAF	
COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cccc(C)c2)cc1	84541458	BUKJGKBIYJOSDH-AHWVRZQESA-N	513.616	3.258	0	1	KGAF	
COc1c(OCNCCC(C)C)ccc2c1O[C@H]1c3c(-c4cccc(O)c4)cc4c(c3OC[C@@H]21)N[C@@H]1C=C[C@]2(C(=O)O)O[C@@]1(O4)[C@H](O)[C@@H](O)[C@@H]2O	85488444	PPQJHXSFGTZOBO-BEWOGBHLSA-N	704.729	3.025	0	1	KGAF	biogenic,in-vitro
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95700500	PCSGEWQZRDBLKC-SEXOINJZSA-N	598.697	3.130	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(-c4cccc(F)c4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95810211	RKYOJZQAGKBUDI-ANSQWYIGSA-N	557.644	3.437	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)CC1CCCCC1	95835269	QUBNYOYZPRCGDK-UMEGOILYSA-N	509.651	3.461	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)Cc1ccncc1	95846784	AGORTOPMOHYRAG-FHAGJXEFSA-N	503.603	3.081	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95901727	JTKPUOMASGTZAW-GUAPPOABSA-N	505.546	3.103	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	104514024	PIRDJNDGFHIWFT-RYTSNQFKSA-N	590.721	3.144	0	1	KGAF	
O=C(O)Cn1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nc1-c1ccccc1Cl	167435149	BWMSBDDWGDIHBZ-INIZCTEOSA-N	557.316	3.333	0	1	KGAF	
O=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3cnn(CCN4CCOCC4)c3)nc2n1	169704080	JCXBSFZMBCBDAC-UHFFFAOYSA-N	500.607	3.365	0	1	KGAF	
C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CCC=CC[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1	254128123	HKFDJFYKRXTMJU-BQXMOOCUSA-N	524.633	3.499	0	1	KGAF	
COC(C)(C)[C@@H](OC(C)=O)[C@@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C	255221158	JJQWNJKBKYZYPG-PLYCVDNSSA-N	692.887	3.221	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	299874566	BOXBMSXNDWJEID-AFESJLNVSA-N	620.813	3.226	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	299882868	QKYVWGFLSCFKRV-JCYYIGJDSA-N	553.700	3.445	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC	299886075	WNJBYAKPJQAWPL-PNTFMKQHSA-N	500.684	3.366	0	1	KGAF	
CN(C)/C=C/[C@@]1(c2ccc(Cl)c(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283754	DRSRMZDFCGNQCN-LBBUEELTSA-N	660.503	3.174	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4ccccc4OC(=O)[C@@H]2[C@H]2CCCc4ccccc42)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587320758	PWWBKEITYFEVRP-UCEDKVMDSA-N	708.716	3.447	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC	587581806	MZCCLJMIVRTHLS-CCLHPLFOSA-N	515.478	3.114	0	1	KGAF	
CCn1cnc2c1c(=O)n(CC(=O)n1nc(-c3ccccc3)c3cc(F)c(F)cc3c1=O)c(=O)n2Cc1ccccc1	587657502	YGRDMLOOOCMUGQ-UHFFFAOYSA-N	568.540	3.423	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2C12CCN(C(=O)OCc1ccccc1)CC2	961946056	AMQBXOWQIQUTIB-VMPREFPWSA-N	584.673	3.006	0	1	KGAF	
CCOc1cc([C@@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)ccc1OC(=O)CC	961954014	RRIJCCFRPQOFPU-BRWNIOCJSA-N	573.646	3.182	0	1	KGAF	
CCc1c([C@@]2(C(N)=O)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c2c(OCC(=O)O)cccc2n1Cc1ccccc1	963548844	HOSDELHLXWDJKW-BGOLNKOXSA-N	557.603	3.057	0	1	KGAF	
C=CN1CC[C@H]([C@]2(c3cccc(N(C)C)c3)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)C1=O	963727395	CNQLWKIPSBYYLM-PTDGJBAJSA-N	568.674	3.102	0	1	KGAF	
COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@@H]1CCCC(=O)[C@H]13	1772612315	HMSNLNAQKOGORB-IQRBTWJTSA-N	530.577	3.114	0	1	KGAF	
Cc1cc(Nc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)n2nc(SCc3nc4ccccc4[nH]3)nc2n1	1772645683	BTDDZFGJYLEFIL-FQEVSTJZSA-N	553.608	3.106	0	1	KGAF	
O=C1CC[C@@H](N2Cc3c(OCc4ccc(C(=O)N5CCN(c6ccc(F)cc6F)CC5)cc4)cccc3C2=O)C(=O)N1	1911575859	KETBEUWIOVDOEG-AREMUKBSSA-N	574.584	3.267	0	1	KGAF	
COc1cc(C[C@H](Cc2cc[nH]c2)[C@@H](O)CC(=O)CCc2ccc(O)c(OCNC[C@H](C)O)c2)ccc1O	2356290824	CGPRRFVSSVFWFE-OPWBJGKSSA-N	526.630	3.096	0	1	KGAF	
CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC=CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@H]1C	2356424342	OLPMWTXTIALTJI-SHMQHZQISA-N	708.930	3.080	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N3CCCN(S(=O)(=O)N4CCCC4)CC3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2	2356453325	VAGTUSHWQMFLHO-ZUKKLESISA-N	699.871	3.174	0	1	KGAF	
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@@H](C4(c5ccccc5O)CCCCC4)C(CCCO)=C[C@@]32C(=O)O)ccc1O	2356479524	SXTHJILKYISLOL-STESNZGASA-N	897.975	3.376	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@H](COC(C)=O)[C@H](COC(C)=O)[C@]2(COC(C)=O)[C@H](OC(=O)c3ccoc3)C[C@H]3[C@H](COC(C)=O)[C@@]2(OC3(C)C)[C@]1(C)O	2356560704	BYBJUXIBJSBJBJ-BDCQIOSMSA-N	722.781	3.182	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C(=O)[C@@]23CO[C@@](C)([C@H](OC(C)=O)[C@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)c5cccnc5)[C@@H]4[C@@H]2OC(C)=O)[C@@H]3[C@@H]2[C@@H]1C[C@@]2(C)OC(C)=O	2356770803	IKSFPUKDOHSFJX-NRGKWJLWSA-N	755.814	3.332	0	1	KGAF	
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	3947575	UIFFUZWRFRDZJC-LLMXECCDSA-N	548.633	3.480	0	3	KGAF	in-vitro
CC(=O)OC[C@@H]1O[C@@H](N2C(=O)/C(=C\c3ccc(Cl)cc3)C(=N)Nc3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	6019638	SCNBKTQYBHFIKC-UZPWPDGNSA-N	628.034	3.242	0	1	KGAF	
COc1cc(C[C@H](COC(C)=O)[C@H](COC(C)=O)Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O	14616703	FICCPYUKEDKDOE-UXHICEINSA-N	504.532	3.291	0	1	KGAF	biogenic
O=C(Cc1ccc(Cl)nc1Cl)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1	26467355	BYWFTPSLQLKVRP-NRFANRHFSA-N	646.578	3.446	0	1	KGAF	
CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCC(=O)O	27657655	CZPDDJCRDXGGAS-IHLOFXLRSA-N	705.761	3.108	0	1	KGAF	
CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@@H](C(=O)NCCCCO)c1ccccc12	28706011	KXRQDVHALFIPTE-IXCJQBJRSA-N	562.755	3.168	0	1	KGAF	
CC[C@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)OC)cc1	28895152	NETBAEWIBGVYTD-ICSRJNTNSA-N	501.967	3.113	0	1	KGAF	
CC(C)[C@H](N[P@](=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1	43075814	GAHANTYKZUWOLK-HSAUTYGNSA-N	570.543	3.237	0	1	KGAF	
O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5ccc(Cl)s5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O	49785699	QLSNBEVIYXFCIW-NLJXWPIHSA-N	594.097	3.097	0	1	KGAF	
CCOC(=O)[C@H](C)N1C(=O)N(C[C@H](O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O	64549205	AVGWWHGGUIZHBV-LBNVMWSVSA-N	600.716	3.338	0	1	KGAF	
COc1cc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)N(C)C2CCCCC2)cc(OC)c1OC	82143861	JPLYBFQRZDWZQI-QGZVFWFLSA-N	511.623	3.276	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	82211636	OFWFAZQBQPCMHX-NQXHXMBISA-N	511.663	3.402	0	1	KGAF	
COc1cc(CNc2nc(C)c(-c3cc4cc(OC)nc(C)c4o3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(OC)c1	84688809	VEORURYLIQSPBN-ZMSGYCMXSA-N	565.627	3.054	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@@H](C)CO2	95680878	ISFOGKPYLKSTDN-HHJKRLRDSA-N	501.599	3.417	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95855078	PKTRFCGFRBZOLH-WZOHSFFVSA-N	546.690	3.066	0	1	KGAF	
C[C@H](NC(=O)C1=C[C@@H]2C=C(OP(=O)(O)O)C=C[C@H]2N1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1	100837632	GXDKFUWJIIWNPR-KNHMANMVSA-N	513.274	3.179	0	1	KGAF	
COc1cc2nc(N3CCC(CNC(=O)c4ccc5[nH]nnc5c4)CC3)nc(NCCCn3ccnc3)c2cc1OC	105136409	BGUPCYLAOMPSHJ-UHFFFAOYSA-N	570.658	3.263	0	1	KGAF	
CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3)n2)CC1	142485817	VOVPFNCBFJINAY-UHFFFAOYSA-N	505.604	3.184	0	1	KGAF	
C[C@]1(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc(Br)s1	169295021	COFQAKCKCHDGNW-YJCSIHITSA-N	503.484	3.110	0	1	KGAF	
O=C(Nc1csc(-c2nncn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CC[C@@H](O)C2)cn1	219018315	OYQMZDDDXIGQFI-MRXNPFEDSA-N	503.592	3.018	0	1	KGAF	
CC(C)(O)CCC(=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	255285004	YQLCUPUXBKOMCZ-RXZGNJAMSA-N	518.691	3.153	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(S(=O)(=O)NC[C@H]5CCCO5)cc4)nc3c2)c(=O)n(-c2ccccc2)n1C	586946629	NLVQMHWGYMHFMQ-JOCHJYFZSA-N	622.729	3.286	0	1	KGAF	
Cc1nn(Cc2ccc(Cl)cc2)c(C)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287060	VGHNNTGDTJUQLP-LMWQPGMKSA-N	665.095	3.152	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Cn4nc(C(F)F)cc4C(F)F)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289509	NRAKUOVSNGRFCA-VQHYDHFNSA-N	692.571	3.350	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2c(F)cccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290936	YHSGJSCLABUHIA-NJKJOPCWSA-N	634.584	3.118	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Br)cc2OC(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291325	ZEYOVWZALQWMEL-ABPSVTMWSA-N	685.398	3.298	0	1	KGAF	
Nc1sccc1[C@@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317669	LYYAAALHIXGLAB-NCKVWUCZSA-N	698.544	3.246	0	1	KGAF	
C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc(OCC(=O)N[C@H](C)C(=O)OC)cc3)ncc2Cl)c1	1857650655	REHGWLIHGMUPKT-OAHLLOKOSA-N	524.965	3.220	0	1	KGAF	
CC(=C[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N1C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@@H]1C	2356334734	MKLRYAAAEOCPFI-LLQGSFPOSA-N	641.547	3.008	0	1	KGAF	
CC(C)(O)[C@H]1Cc2c(cc3oc([C@@H](O)CCNC(=N)N)c(Cc4ccc(NO)cc4)c(=O)c3c2OC2CCCC2)O1	2356385111	SBXANIVCXPBVLL-XUZZJYLKSA-N	566.655	3.487	0	1	KGAF	
C[C@H]1[C@@H]2OC(C)(C)[C@H](O)[C@]2(O)O[C@@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6OC(=O)CC(=O)O)CC[C@@]56C[C@]46CC[C@]3(C)[C@@H]21	2356626485	AFYXHCBYFISKFY-FIAMJMELSA-N	706.870	3.147	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43C)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356688765	LMZSCLAHNSQLBW-MXNIFAJCSA-N	678.860	3.239	0	1	KGAF	
COC(=O)[C@@]12CC[C@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1C[C@](C)(C(=O)O)CC2	2356700961	OARKDIFOKKKSTO-MJHBAGKOSA-N	809.003	3.063	0	1	KGAF	
O=C(O)[C@@H]1[C@H](C[C@]23CCCC[C@@H]2CNc2ccccc23)c2cc(O)c3c(c2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)CC[C@]1(O3)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356774875	FESXGWGVIXZQPR-KGIBIBAASA-N	808.885	3.447	0	1	KGAF	
COc1ccc2c(c1O)[C@]13CC(=O)N(C)[C@@]14C[C@H]2O[C@]4(OC)[C@@H](OC)[C@H](OC(=O)C=Cc1ccccc1)C3	2356782935	KOKWRSAOHLOSAI-MRZIOFNRSA-N	521.566	3.101	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@@H]2O)C[C@H]2c3c-4ccc(O)c3C=C[C@@H]2c2ccc3c(c2)=CCN=3)ccc1O	2356845137	OBYVEWINIBUKNX-AHPANSLESA-N	633.697	3.407	0	1	KGAF	
CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1	72135995	HIQSRPQGVZYTKV-MHZLTWQESA-N	571.675	3.046	0	3	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1	95665102	WYPGSQIBOYUSAK-OTPAQWSUSA-N	551.648	3.154	0	3	KGAF	
O=C(NC1=N[C@]2(C=C3CCCC[C@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)CN1CC1CC1)c1ccccc1	203471656	PBESDNCOENTTAH-GIGWZHCTSA-N	510.598	3.020	0	3	KGAF	
CCOC(=O)CC[C@H](NC(=O)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)cc3)C(=O)[C@@H]21)C(=O)OCC	205705485	RKJIGEFYHQRQED-WQJYWUQFSA-N	505.011	3.272	0	3	KGAF	
Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O	786793	KLYYREWMDLRRPL-VMPREFPWSA-N	554.691	3.450	0	1	KGAF	
C[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	14942882	ZWBLHWHBSYSDFK-MOTZDZOKSA-N	577.788	3.056	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(C[P@](=O)(O)[C@@H](O)c2ccccc2)cc1)C(=O)NC1(C(=O)N[C@@H]2CCCC[C@@H]2C(N)=O)CCCCC1	26387209	SDCAWGVNUSRVNS-SMXDRTIVSA-N	640.718	3.175	0	1	KGAF	
N=C(N)N1CCC[C@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2CCc2ccccc2)C(=O)c2nccs2)C1	26499813	LAERJHXEXPFRGS-ULNSLHSMSA-N	657.841	3.111	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C	27420756	NNQLVRVACLOQHS-KOUWNTBJSA-N	630.786	3.354	0	1	KGAF	
CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@](C)=O)cc4)COC[C@H]3[C@@H]2c2ccc([S@](C)=O)cc2)CC1	43664447	KNSWALGXILFJCS-PVZDGKGLSA-N	554.782	3.242	0	1	KGAF	
COC(=O)c1cc(C[C@@H](NC(C)=O)C(=O)N[C@@H]2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(F)(C(=O)O)C(=O)O	53683726	RLLAUERCSKPFGD-FQLXRVMXSA-N	661.683	3.219	0	1	KGAF	in-vivo
O=C(CN(c1nc(Cl)nc2c1ncn2[C@H]1CCCCO1)C1CC1)N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1	64540311	SLUYHZLLWFCYJG-JTHBVZDNSA-N	579.061	3.342	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCc1ccccc1N	82084164	KEHFTGNSRCBQDQ-XMMPIXPASA-N	517.611	3.319	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(F)cc1)C(=O)c1ccccc1	82196650	UMVAKAUZCNROTQ-RRPNLBNLSA-N	517.601	3.443	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)Cc2ccccc2OC)C1	82199424	DJDYWSHDPMGVAV-BHDDXSALSA-N	503.640	3.150	0	1	KGAF	
CCN(/C=C1\C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21)CC	84672241	AXBPEUZAQAUXCU-BLSNSCBQSA-N	670.829	3.428	0	1	KGAF	
C/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1	95560994	GNRFSBPOFSPDNV-ONAMXZPISA-N	826.045	3.238	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(Cc2cn([C@H]3C[C@@H](C(=O)N4CCCC4)N(C(=O)CCCc4ccccc4)C3)nn2)CC1	95575845	LPMUXXBRNGPFML-SVBPBHIXSA-N	579.746	3.118	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc4c(c2)OCO4)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95834806	JBQLQJBKRILBSN-YDLGPDHBSA-N	563.655	3.062	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C(C)(C)C)C(C)(C)C)C(C)=C1C2(C)C	98083554	UBQLNHSXBRDUSP-VQQGRJEZSA-N	813.938	3.141	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)NS(=O)(=O)c3ccc(C)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	103224551	XHDVALJCZYNUOS-QNMIOERPSA-N	596.614	3.110	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCCCN)C(=O)N2	104336830	VVTOWOHIRNQZDI-XXFUAGPLSA-N	637.822	3.415	0	1	KGAF	
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H](CC1CCC1)NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)c1ccccc1	169353985	VAQVHYUGAUVNMW-MUIHSLIFSA-N	750.938	3.146	0	1	KGAF	
CC(=O)NC[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](NC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	195475128	LNDTXIMMLBSMGM-HIYRPGSFSA-N	530.577	3.028	0	1	KGAF	
O=c1ncn(-c2ccc(-c3cnc(N4CCOCC4)c4nc(CCc5ccc6ccccc6n5)cn34)cc2)[nH]1	222048275	GQEBDTUZNXUBDZ-UHFFFAOYSA-N	518.581	3.440	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)C=C3C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@H](O)[C@@H](c1ccccc1)N(C)C	253683303	BAMOWEPNOWRITR-MDMXPGDISA-N	683.795	3.390	0	1	KGAF	
CNS(=O)(=O)c1cc(-c2nc3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc3[nH]2)n(C)c1	586947325	LZPWCNJHQHKVIA-UHFFFAOYSA-N	513.523	3.296	0	1	KGAF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(Br)ccc(Br)c4[nH]3)CC2)CC1	586955540	KHWPLFBCOOGZFT-UHFFFAOYSA-N	563.316	3.401	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587283134	SQKNCSKIDBTAQH-XJSBJYOESA-N	785.641	3.457	0	1	KGAF	
CC1(C)Cc2ccc(Cl)cc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587284781	HPYXNZNXVRLELY-WSWROVAQSA-N	611.043	3.027	0	1	KGAF	
COC(=O)c1cc(F)cc(-c2ccccc2[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587295534	VXLADTJCUUHDTL-VWDUUNGPSA-N	688.657	3.404	0	1	KGAF	
COC(=O)[C@H](Oc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1)c1ccccc1	587308870	PYLOPLNYVGTWLV-JBWUSUTOSA-N	700.693	3.104	0	1	KGAF	
CC1(C)C[C@@H]([C@@]2(Cc3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CCO1	587314142	FFLNWJKJCPDTGC-JBMJBZECSA-N	648.705	3.083	0	1	KGAF	
O=C(O)CC[C@]1(c2ccc(-c3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587323295	ZTZALGXMWHVOGO-FKHDBAIDSA-N	670.667	3.323	0	1	KGAF	
O=C(NCCCN1CCOCC1)c1cc([C@@]2(c3ccc(F)cc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c[nH]1	962968496	OOFQZLROJCONHJ-NEKDWFFYSA-N	577.003	3.428	0	1	KGAF	
O=C(O)CCOCCOCCNC(=O)c1ccc([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1	963194791	RIRFZIHVBULAQN-RBBKRZOGSA-N	558.937	3.285	0	1	KGAF	
CCOP(=O)(OCC)[C@H]1C[C@@H](Cn2c(=O)n(C(=O)c3ccccc3F)c(=O)c3ccccc32)ON1C	1772625135	WQWTWLVWOSMELQ-KKSFZXQISA-N	519.466	3.219	0	1	KGAF	
C/C1=C\[C@@H](C(C)(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)CC1	1772629790	NEGZFRNAAJQQEG-NOFCQABOSA-N	675.912	3.289	0	1	KGAF	
CC(C)CCCC[C@H](C)CCO[C@@H]1[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)O[C@H](CN)[C@H]1OCC[C@H](C)CCCCC(C)C	1857773016	JCSIZAAVTCADQS-TZBFCHDISA-N	630.956	3.418	0	1	KGAF	
CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5Cc5cnc[nH]5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]3(C)[C@]21C	2356359349	JFFAXGHBBKDHRF-YTISSUDSSA-N	842.084	3.335	0	1	KGAF	
CC=C1CN2[C@H]3C[C@@]45c6ccccc6N[C@@]4(O3)[C@H]2C[C@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC	2356573860	CLCDMQIWPVOTMQ-WYTZQKCSSA-N	562.619	3.499	0	1	KGAF	
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	2356765966	BMPZHQLYPWFDCR-LXFBAYGMSA-N	778.856	3.348	0	1	KGAF	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	13151237	WOZAGNRRYWVTDD-DHLKQENFSA-N	522.606	3.058	0	3	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2F)Oc2cc(Br)ccc2S1(=O)=O	72104234	FYCVHIYWFJMDFQ-SIFCLUCFSA-N	529.428	3.129	0	3	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95569144	RTORPGHHFZLMTC-FTRWYGJKSA-N	532.501	3.192	0	3	KGAF	
CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F	3842971	SDJJCNOHFIHVDP-OAHLLOKOSA-N	522.402	3.293	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	4338520	AQJNQCPQVDTPPD-RTWAWAEBSA-N	548.706	3.097	0	1	KGAF	
Cc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)O[C@@H]2O)c(C23CC4CC(CC(C4)C2)C3)c1	13819262	BHKJFXIFSPGOKG-KSJQJLIHSA-N	512.647	3.123	0	1	KGAF	
Cc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)O[C@H]2O)c(C23CC4CC(CC(C4)C2)C3)c1	13819265	BHKJFXIFSPGOKG-BSGQODMGSA-N	512.647	3.123	0	1	KGAF	
CC(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1[P@](=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)O	14976288	WGESVKBYQDDGKV-PTUXOGIPSA-N	519.535	3.355	0	1	KGAF	
CC(C)Oc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1	26280200	YCKRBYBOMGAOET-XMMPIXPASA-N	560.626	3.326	0	1	KGAF	
CCCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)NC1=O	27212614	GMZJLQXXVYHTRJ-ZWDYZTTJSA-N	687.904	3.136	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@@H](C2CCCCC2)CCN1C(=O)[C@H](NC(=O)[C@H](N[C@@H](O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1	28095264	JRCBDJUHNKIGTH-RMQZYWDFSA-N	723.960	3.467	0	1	KGAF	
CN(C)S(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1	28979621	LLWQJQVMOJMEHD-XYDKVEKUSA-N	567.114	3.409	0	1	KGAF	
CN(CCS(C)(=O)=O)c1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCCC3CCCC3)CC2)nc(-c2ccccc2)c1	49650191	UBYTXRHCAQSGCE-MHZLTWQESA-N	671.817	3.054	0	1	KGAF	
CC(C)[C@@H](Oc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O	66112911	ZLKLIPZIHIGNIB-WQWSHVPRSA-N	553.603	3.070	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC	82236661	AVKHLPOAWKOADK-RBBKRZOGSA-N	525.115	3.109	0	1	KGAF	
O=C(C[C@H](NCc1ccccn1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1	84619609	ORVXFNWYROSDGX-PMERELPUSA-N	587.769	3.446	0	1	KGAF	
CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)C(C)(C)C)c3ccccc3)C[C@@](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@H]1O)C2(C)C	95608758	HPRXRABFSMVGNK-RPBCVKJLSA-N	835.944	3.260	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95688934	VGEAOMRMXWKHAS-ZYLNGJIFSA-N	546.690	3.411	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95711356	UZJLXWXORSFUFR-GOHWNWGWSA-N	564.726	3.352	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95818597	HWBXZQLOBAQGMR-JKSBSHDWSA-N	533.647	3.490	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95820728	WCIPZIUGQUIAMY-XWXLMPLOSA-N	655.195	3.215	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95861754	KEJFTVNXBCIWBZ-FTRWYGJKSA-N	516.561	3.238	0	1	KGAF	
CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1	96929007	PAACWNIDFAKPDX-UHFFFAOYSA-N	779.122	3.321	0	1	KGAF	
CCNC(=O)N1[C@H]2CC[C@H]1CN(C(=O)OC1([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2	101373495	WQUXILRTVPBVCS-ZPFZUWPUSA-N	581.135	3.446	0	1	KGAF	
O=C1CCCN1CCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@H](c1ccccc1)CN2	105239482	GXJSLZMAEYRCIB-FQEVSTJZSA-N	529.519	3.158	0	1	KGAF	
COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc2c(s1)CCC2	116903416	FBHDOKDDKKSQTM-SFTDATJTSA-N	544.655	3.214	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2CCS[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc21	148333025	IMRXTEMKEHBASA-UZLBHIALSA-N	505.959	3.117	0	1	KGAF	
COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1	169300900	PPPNUSSAPSVYSG-JLJIBSDNSA-N	550.700	3.108	0	1	KGAF	
Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCO[C@@H](CN)C3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C	169702583	GBYIGABHIVTTLD-ICSRJNTNSA-N	548.652	3.077	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCOP(=O)(O)O)C(C)C)C(=O)NCc1ccccn1	169712508	JNZVHVKLIVQYNX-MCCZHSJHSA-N	996.157	3.184	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1O)O4)C2(C)C	255264431	SGHJCMUYYQZTBA-GWAHBOPHSA-N	532.630	3.074	0	1	KGAF	
C[C@H]1O[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[C@@H](O)[C@H]1O	257495940	NQOMDNMTNVQXRR-TWLZORCJSA-N	504.664	3.485	0	1	KGAF	endogenous,in-man
CC(C)CNC(=O)[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N(C)[C@@H](C)c2ccccc2)c1)[C@@H](C)O	473224166	RLSADXVPOTXGOV-IGIHXDAWSA-N	602.776	3.333	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(Br)ccnc3[nH]2)cc1	586933739	VCCJKENRAWXBPM-UHFFFAOYSA-N	514.361	3.465	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(Cc4csc5nccn45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587040493	OXTHFLRBNWWPPQ-UHFFFAOYSA-N	519.612	3.462	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3nc(O)[nH]c3cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203191	JLGZNGNJJCRVJV-CSUULGGQSA-N	587.637	3.167	0	1	KGAF	
Cc1cc(-n2cccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1Br	587282151	JKPGIIDCVMMHFT-PUJFXAHDSA-N	680.504	3.499	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(Br)cccc2N2CCCCC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587284348	YPQHPVNXHNXLDS-CMGOAQFESA-N	684.536	3.390	0	1	KGAF	
CN(C)/C=C/[C@]1(c2cc(Cl)cc(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286623	RUJNUJQOVJYEOE-HDUZMOGASA-N	660.503	3.174	0	1	KGAF	
CCn1cc(-c2nn(-c3ccccc3)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1	587297499	CJSMZEZEOCNYEH-IOIOPVOKSA-N	696.713	3.015	0	1	KGAF	
COC(=O)C(C(=O)OC)(C(=O)c1cc(F)cc(F)c1)c1c(-c2ccc(S(C)(=O)=O)cc2)[nH]c2ccc(S(C)(=O)=O)cc12	587649243	GJNRISBQVVKOAZ-UHFFFAOYSA-N	619.620	3.387	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1	587840647	MDQCTCGOUKLMHG-BUXKBTBVSA-N	505.431	3.112	0	1	KGAF	
O=C1CN(c2cc(O)nc(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CCN1Cc1ccccc1	653787732	NKTMNGVNXOVBLT-UHFFFAOYSA-N	597.653	3.162	0	1	KGAF	
O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1	653886927	LXPIWIDLDOAJGK-NDEPHWFRSA-N	575.660	3.380	0	1	KGAF	
CCOC(=O)COc1c(OC)cc(Br)cc1[C@@H]1c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961790254	UCMXKWWKXZMBIH-ZEZDXWPOSA-N	668.541	3.181	0	1	KGAF	
CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(-c4ccccc4)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O	1857557183	OZLQSYFSYLVMDR-ZGIBFIJWSA-N	530.673	3.346	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O	1857609054	BFJZHHBRISILQO-ZJSXRUAMSA-N	528.606	3.472	0	1	KGAF	
C=CC(=O)N1CCC[C@@H]1COc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)nc2[nH]cc(-c3cncc(NC)n3)c12	1857620584	OVZFGDLRGZEYKG-HSZRJFAPSA-N	596.696	3.425	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)CO[C@@H]3[C@@H]4O[C@@H]5C[C@H](C6=C[C@H](O)OC6=O)C(C)=C5[C@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32	2356393279	FVEVYGNIVRCALL-DMGCTAILSA-N	628.715	3.332	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	2356401166	VGJNYMPUKYEGNE-WNJRLSKOSA-N	956.328	3.341	0	1	KGAF	
CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=C[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C=C[C@@H]1C	2356522000	TWLSSYLEUORHPQ-RMLHUGLISA-N	606.797	3.044	0	1	KGAF	
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CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC	82213843	FPHOCESLAMQPCV-BHVFFLMSSA-N	501.649	3.135	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1	82213857	NRECQANAGCRJLV-GPXOXTDOSA-N	521.639	3.462	0	1	KGAF	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[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	85594029	BPJPBLZKOVIJQD-FZEJJEEZSA-N	532.674	3.102	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95846172	FTHSYOCLCTUJQN-XFAGBWLFSA-N	585.683	3.476	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95853578	IYGBQUVMLPQVEK-WZOHSFFVSA-N	538.645	3.436	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1	95889176	HFOVSJWDXYDBKJ-NMVJMZGASA-N	507.587	3.131	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	104392543	QIRVSEJJNCCZBA-SMIHKQSGSA-N	606.786	3.420	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105114636	AEIAGZGCUILWDA-HXUWFJFHSA-N	583.487	3.453	0	1	KGAF	
CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(C(=O)[C@@H]3CC(=O)N3)CC2)C[C@H]1c1ccc(Cl)cc1	117708016	KTNVJOUERLOPNU-CCDWMCETSA-N	571.049	3.422	0	1	KGAF	
O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C[C@H](O)CO	205727462	NGDMDSQQEVAVIN-HNNXBMFYSA-N	515.535	3.389	0	1	KGAF	
N[C@@H](C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](N)c3ccccc3)s2)s1)c1ccccc1	219988516	VJXBEJWMWIMCGK-WOJBJXKFSA-N	554.727	3.185	0	1	KGAF	
O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC[C@H]7C[C@H]7C(=O)O)nc56)(CC3)OC4)nc2N1	221886630	VATRZDWMOKJFRC-JEKTTYBVSA-N	577.613	3.399	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1CC=CC[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O	254046303	CFKXLZMHZOCZAV-RCTAOEEJSA-N	558.716	3.485	0	1	KGAF	
O=C1C=C2C([C@@H]3CC4=C([C@@H]5CC6=CC(=O)O[C@]67C[C@H]5N5CCCC[C@H]57)C(=O)O[C@@]45C[C@@H]3N3CCC[C@@H]35)=C[C@@H]3C[C@@]2(O1)[C@H]1CCCN31	255219021	HYWYNBKAWUIHFN-AUDLQVNKSA-N	623.750	3.103	0	1	KGAF	
CC(=O)O[C@H](C[C@@H]1C[C@H](C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	257804363	ZWAMUWXPVAELPG-YXJMMJCKSA-N	708.886	3.283	0	1	KGAF	endogenous,in-man
CC(C)n1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1	299830674	XTRFXBHWHPWRRU-UHFFFAOYSA-N	593.554	3.326	0	1	KGAF	
COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]1)C(=O)OC2	586915218	IRWQPQPJRLGEPE-XRVIQIRUSA-N	541.626	3.398	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccnc(N)c3[nH]2)c(C)c1	586933160	YRJBWUREFMSVRO-SFHVURJKSA-N	544.682	3.314	0	1	KGAF	
Cc1ccc2c3c(cc(-c4cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c4)nc13)-c1ccccc1C2=O	587103006	URCQPSYTGXTSHC-JOCHJYFZSA-N	515.547	3.029	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Br)c(Cl)c(Cl)c2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587282255	KUXBTWAVFWGNPU-JEZXGYJWSA-N	686.291	3.412	0	1	KGAF	
Cc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1C1CCCC1	587297439	HBAZUYQVTBIYMU-NSBDNBHFSA-N	607.656	3.171	0	1	KGAF	
CCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1O[C@@H](C)CC	587309946	SBJNNTPQMQQUTB-XDJBYSDWSA-N	638.666	3.213	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@H]([C@]13CC[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@@]1(O)CC[C@@H]1[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]13O)CC2=O	587492440	QGXXXHNTWLYAQH-UZFBNPLZSA-N	726.860	3.243	0	1	KGAF	
COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587697071	LJKCDSXNMCGKIF-SAHAZLINSA-N	510.791	3.345	0	1	KGAF	
COc1cc(C)c([C@@]2(C)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1C	961953468	SJUJIMOUWPYGSA-NCZODNFJSA-N	529.637	3.267	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=O)[C@H](OC)[C@@H](O[C@@H]2C[C@@H]3C[C@H](OC(=O)CCC)[C@]4(O)C(=O)O[C@@H](C[C@H](O)[C@@H]5C[C@H](C)[C@H](C/C=C\C=C\[C@H](C)C[C@H](C2)O3)O5)[C@H]4O)O[C@H]1C	1772584393	KIWWVCGNBUPTFW-NJELYXOYSA-N	794.932	3.166	0	1	KGAF	
CCOC(=O)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772647865	YSZIITCZOHZICX-UHFFFAOYSA-N	631.040	3.197	0	1	KGAF	
Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc(-c2ccc(C(F)(F)F)cn2)cs1	1772657623	CHSXCSIJISUGMG-CQSZACIVSA-N	507.542	3.387	0	1	KGAF	
CC(=O)c1ccc(S(=O)(=O)NCc2cccc(CNS(=O)(=O)c3ccc(C(C)=O)cc3)c2)cc1	1857604130	CNSHGSDRSRHVJG-UHFFFAOYSA-N	500.598	3.049	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)CC[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@@H]5COC[C@@H]6C[C@@]78CCC[C@@H]7NN[C@@]4(C8)[C@@H]65)[C@@H](O)[C@H]3O)c2c1O	2356351852	GYDZDJISCGLFEZ-FJZHMUIXSA-N	786.875	3.283	0	1	KGAF	
CCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@@H]2OC(=O)C=CC=CC[C@H](O)[C@H](C)CCCC=C[C@H](C)CC)[C@@H](O)[C@H](O)[C@H]1O	2356399071	LZJLUBUKNPNGNF-TVAABSQOSA-N	836.969	3.033	0	1	KGAF	
CCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H](C(C)=CC[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@]2(O)[C@H](C)C(=O)O[C@@H]2C=C1C	2356573714	YABKAVBLXPBVRQ-IKRGZFOMSA-N	578.655	3.109	0	1	KGAF	
CC1=C(C)[C@@H]2C3=CC[C@@H]4[C@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356578159	GWYQGWNTTYSJEW-UXDZHAFWSA-N	632.835	3.383	0	1	KGAF	
COC[C@H]1O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@@](C)(O)[C@@H]2C2=CC[C@H]4[C@]5(C)CC[C@@H](O)[C@@](C)(C(=O)O)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@@H](O)[C@H](O)[C@H]1O	2356639836	GEGMKDORGBDYDI-YOMWVYTISA-N	678.860	3.182	0	1	KGAF	
CC(=O)O[C@H](C)C(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@@]1(O)[C@@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@@H](C)C2=O	2356709939	BKJAMMLKHPCMJI-STEUJNKSSA-N	522.635	3.010	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]3(C)[C@H]([C@H](C)OC(C)=O)CC[C@@]43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356784036	MYNYJQCOFLMCEM-WKOVRMJHSA-N	802.955	3.188	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@@H](C4(c5ccccc5O)CCCCC4)C(CCCO)=C[C@]32C(=O)O)ccc1O	2356818199	DRNWDMZTRWPCRP-BJYXQJRHSA-N	897.975	3.306	0	1	KGAF	
COC(=O)[C@@]12C[C@@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2	95605473	IZXPNNCYFGOGHU-ACSYHNTCSA-N	537.613	3.459	0	3	KGAF	
CCCCC[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	13783797	ZVYMCLIDNNTNCL-OUOVLLRUSA-N	534.606	3.090	0	1	KGAF	
CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN4CCN(C)CC4)n(C)c3)n(CCC(C)C)c2)n(C)c1	28239612	NAEPVSQVKFZCPL-UHFFFAOYSA-N	621.787	3.042	0	1	KGAF	
COc1ccc(OC)c(S(=O)(=O)N2CCC(N(Cc3ccc4ccc(C(=N)N)cc4c3)C(C)=O)CC2)c1	28714212	QWLVBZMTHXDFED-UHFFFAOYSA-N	524.643	3.343	0	1	KGAF	
CC(C)(C)c1cc(C(=O)NCCCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(C(C)(C)C)c1O	28950690	WILCPLUIPOFNDM-VKUKUQHZSA-N	598.745	3.141	0	1	KGAF	
CS[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C	29480776	DNUNLLLTZASYSQ-FGFMNRMISA-N	681.881	3.102	0	1	KGAF	
O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3ccccc3Br)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088799	KQDKUSKQCXTUFY-UNMCSNQZSA-N	589.493	3.479	0	1	KGAF	
N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1	36285384	ZTBIYCCYYNUCCA-RRGQHJHPSA-N	570.738	3.069	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCCOCOC2)cc1	44405711	LNGFUEZUSQANCV-DOEKTCAHSA-N	564.701	3.193	0	1	KGAF	
C[C@@H]1c2ccccc2CN(C(=O)[C@H](N)Cc2ccc(O)cc2)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	49760126	FHYMFNMJTKMYQF-DRVFMETGSA-N	648.760	3.316	0	1	KGAF	
CC(C)OC(=O)CN1C=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)[C@H](C)C(C(=O)N[C@H](C)c2ccccc2)=C1	49807796	RZQUFKGAXOEZNP-PLSLCPROSA-N	588.749	3.375	0	1	KGAF	
Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CCN(c4ccccc4)CC3)cc2)cc1	66129487	NYZNRIUQDUFAGX-UHFFFAOYSA-N	506.672	3.416	0	1	KGAF	
O=C(NC[C@@H](O)c1cccnc1)c1ccc(N2CCC3(CC2)CCN(C2CC2)c2ccccc2O3)nn1	71329364	QAMXUJBDEIZWBO-XMMPIXPASA-N	500.603	3.126	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(C(=O)O)C[C@@H]1O	85531579	DGNAEYFEAUVDAJ-NNZPUOCQSA-N	534.690	3.211	0	1	KGAF	biogenic,in-vitro
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O	95598873	WWHCVEOPPFVYJH-BUEREQSYSA-N	517.630	3.010	0	1	KGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95602060	JTCZGLOUSBJUER-PNLZDCPESA-N	553.530	3.337	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1OC)[C@@H](C)CO2	95689044	PWYLLXJABFYBFY-GOHWNWGWSA-N	513.635	3.286	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O	95849986	SAZGMMZFLXOKSB-IOKPGSKQSA-N	546.624	3.384	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1F	95899707	VXTHGKJYEDSEDF-JEBXRSONSA-N	544.576	3.467	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2Br)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@H](C)CC	96300238	ROJFMQRMDHCWEQ-RFGUTXNWSA-N	786.725	3.277	0	1	KGAF	
CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21	101633556	YKXGIMSDZUVCMI-CLJLJLNGSA-N	571.788	3.055	0	1	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1OC	104186712	GCJZURKIOSKWAM-ILBGXUMGSA-N	545.478	3.312	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O	150344413	ZGQSDHNDIKTEJD-XLAQBFAFSA-N	891.131	3.135	0	1	KGAF	in-vivo
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	169332664	NAIODHJWOHMDJX-CYCHXZALSA-N	507.627	3.061	0	1	KGAF	
O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H](c3ccccc3)N3CCNCC3)s2)s1)[C@H](c1ccccc1)N1CCNCC1	169697783	HPBMRZIUKFYHDM-NSOVKSMOSA-N	660.874	3.125	0	1	KGAF	
O=C(Cc1cccc(CN2CCNCC2)c1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(CN4CCNCC4)c3)s2)s1	169698133	AWSRXSATQGAXPD-UHFFFAOYSA-N	688.928	3.128	0	1	KGAF	
CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C[C@@H](O)CN)C2)c1	201928577	IIIBTAZKWKWKNG-SGQNLQFHSA-N	529.653	3.327	0	1	KGAF	
CC(C)[C@@H](N)C(=O)OCN1C(=O)N/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O	205051714	FADMBQWEFQDAJU-BCLWEJHFSA-N	556.986	3.216	0	1	KGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@]2(O)[C@@H](OC(=O)C(C)C)[C@@]34O[C@@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	238744450	GTAOMIFOJZAKGH-FKZNCDBTSA-N	630.687	3.147	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	253862441	DLQLBAMVRBKNAM-OEPNSDKBSA-N	827.921	3.483	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1OC	299881593	OGBLKQQHYPHKDB-DSKINZAPSA-N	501.967	3.243	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	299885859	WEKBKUUVHZUQMW-JIMJEQGWSA-N	543.705	3.330	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc4c(cc3[nH]2)OCO4)NC(=O)OC(C)(C)C)cc1	586931726	BMDKLGISYSNDPW-KRWDZBQOSA-N	558.661	3.319	0	1	KGAF	
CCOC(=O)[C@@]1(c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288344	HPLCEVONRNEGNA-HDYASOOZSA-N	756.683	3.176	0	1	KGAF	
C[C@]1(c2ccccc2C2CCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587309727	DOLQTVXOLGCMIO-NSBDNBHFSA-N	590.625	3.079	0	1	KGAF	
COC(=O)c1ccc(OCCCOc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587310434	YAADYWHWTYDPSW-KUOIFYGKSA-N	730.719	3.272	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCc4ccc(-c5ccccc5)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314444	ZGZVBOJVMVQSRR-VBCOLLMZSA-N	624.642	3.405	0	1	KGAF	
Cc1cc(C)c([C@H]2C(=O)OC3(CCCC3)[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c(C)c1	587317412	VDUKHMODEZFGQA-XWNVMMMTSA-N	688.726	3.213	0	1	KGAF	
Cc1ccc2nc(N3CCN(C)CC3)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1	587793166	KALCIZPYNGQMDH-QRQCRPRQSA-N	500.416	3.280	0	1	KGAF	
Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc([C@@H]3CCN(C[C@H](N)C(=O)O)C3)nc(N)n2)C(F)(F)F)n1	653799644	BLWIZPVHQXWZSA-JOTOCRJQSA-N	539.946	3.090	0	1	KGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@](/C=C(/C)NNC(N)=S)(C(F)(F)F)N2C(=O)OC(C)(C)C	962713883	NUXUXDJIDPMDRT-HKGQRJEGSA-N	532.560	3.476	0	1	KGAF	
COC(=O)C[C@@H]1C(=O)N(CCc2cnc[nH]2)C=C[C@@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12	962950927	FIXCGLZHAGAMPL-CJFMBICVSA-N	518.536	3.053	0	1	KGAF	
COC(=O)C[C@@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963683562	BKTCUXFCVDWFCX-RWCWQMNUSA-N	595.693	3.124	0	1	KGAF	
CC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](CO[P@@](=O)(N[C@H](C(=O)OCc2ccccc2)C(C)C)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1857540953	AGOXXGJTMBXOOK-SVVCFZAPSA-N	692.655	3.204	0	1	KGAF	
COc1cc(NC(=S)NCCCn2cncc2C)ccc1Oc1ccc(N2CCN(CCO)CC2)cc1	1857762394	PAEPQPQTGWCBOY-UHFFFAOYSA-N	524.691	3.483	0	1	KGAF	
CN(C)c1ccc2c(CC(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)O)cc(=O)oc2c1	1911585891	YMVXYZZURKEGND-QFIPXVFZSA-N	509.559	3.068	0	1	KGAF	
CC(=O)OC(C)(C)[C@@H]1O[C@@]23O[C@H]1CC[C@@H]2[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC=C4[C@@]1(C)[C@@H]3O	2356494851	UXFGCQAPZOJGMS-YSAXXLDCSA-N	646.818	3.366	0	1	KGAF	
C[C@@H]1CC(=O)[C@]2(O)O[C@H]3C[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@@]54O)C[C@H]3O[C@@H]2O1	2356499471	FBOPGHQKNYRDIL-YUMDDCKZSA-N	516.631	3.030	0	1	KGAF	
CO[C@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@@]56O)[C@@]4(C)C[C@@H]3O[C@]12O	2356571863	GKRZHFATSIESKX-OTZYYQNZSA-N	516.631	3.007	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)O[C@H](CO)[C@H](O)[C@H]1O	2356621009	LLRVTRDXVLZGTJ-CSYRFQJUSA-N	795.020	3.135	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)NCCCN3CCOCC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	2356713290	DKCIWJYPHAOZBA-SETSBSEESA-N	610.752	3.138	0	1	KGAF	
COc1ccc2c(c1O)[C@]13CC(=O)N(C)[C@@]14C[C@H]2O[C@]4(OC)[C@@H](OC)[C@@H](OC(=O)C=Cc1ccccc1)C3	2356782936	KOKWRSAOHLOSAI-OMCCKGSHSA-N	521.566	3.101	0	1	KGAF	
COC(=O)CNC(=O)C=CCCCCC[C@@H]1O[C@@]2(CCCCC[C@H](O)[C@H](O)CCCCCCCOC[C@H](COS(=O)(=O)O)NS(=O)(=O)O)CCC[C@H]1O2	2356798180	OYOGPYWPKHVCOE-ZYFARBRKSA-N	803.003	3.056	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O	2356814785	CLDKKSHLFNGAKV-QUUPDEESSA-N	599.725	3.116	0	1	KGAF	
CNCO[C@]1(CNCNC[C@H](C)O)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)c2c1[C@@H](C3)[C@H](c1ccc3c(c1)=CCN=3)C=C2	2356824760	GYNGHJCZLXUWAF-NWBSZSOHSA-N	847.022	3.374	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)C[C@]2(C)[C@H](CC[C@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C	2356837354	LJNMHPFLAKKPEX-SDYZMJROSA-N	573.639	3.115	0	1	KGAF	
COc1ccc([C@@H]2Oc3ccc4cc3[C@@H]2C(=O)N2CCCCNCCCN[C@H]4CC(=O)NCCC2)cc1	13370463	INJJYAJWOISOND-WIRXVTQYSA-N	506.647	3.055	0	1	KGAF	biogenic
COc1ccc([C@@H](Oc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)cc1	13819737	VSPFPBPROGTMGI-SXWKCWPCSA-N	520.529	3.140	0	1	KGAF	
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	26261938	HEVRJSCSSRQFER-DZUOILHNSA-N	661.866	3.212	0	1	KGAF	
Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1	28237146	DFEVWZOTMIUMOV-UHFFFAOYSA-N	522.558	3.492	0	1	KGAF	
O=C(N[C@H]1CSCCN(Cc2ccc(C(=O)c3ccccc3)cc2)C1=O)c1ccc(OP(=O)(O)O)cc1	28757672	MZZIJNPCDVKKIL-QHCPKHFHSA-N	540.534	3.263	0	1	KGAF	
Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Br)cc3)C(=O)OC3CCCCC3)c(=O)n21	29227350	RXJRFIVHHNTFRH-DNQXCXABSA-N	657.591	3.496	0	1	KGAF	
O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CO)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1	43129270	SOKXKOCJIVAZNC-IIBYNOLFSA-N	537.571	3.357	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)c1nc2ccccc2[nH]1	44305070	USVQTDLSVBRMCR-RNJDCESWSA-N	555.635	3.041	0	1	KGAF	in-vivo
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(COCCOC)CC3)nc(-c3ccccc3)n2)CC1	49694395	YALJGTUHNWVHDP-NDEPHWFRSA-N	682.819	3.457	0	1	KGAF	
COCCC[C@@H]1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc2cccc1c2	72114016	FUEBVLZNNDKTAY-YDPTYEFTSA-N	688.888	3.404	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	82166481	GMDGFJQMXMJZPQ-BQQUOAEZSA-N	522.646	3.002	0	1	KGAF	
CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCNc2ccccn2)C1=O	84597563	OEIGIBOHBGEWLY-NGDRWEMDSA-N	596.707	3.143	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1OC)[C@H](C)CO2	95689048	PWYLLXJABFYBFY-XMERXJNXSA-N	513.635	3.286	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95850809	UUDWFZMIZJDDQS-UZEJHQAJSA-N	585.683	3.476	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O	95860383	OSRSQIVQCQDSHH-JVAFGIKQSA-N	605.710	3.167	0	1	KGAF	
CCCC[C@H](NC(=O)OCc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@H](C)CC	96300228	WBAMACIAISAPNG-XGRKLRQGSA-N	737.855	3.391	0	1	KGAF	
C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN)c1ccccc1	104365453	JOCMVYJVTWLACW-SACAOSOOSA-N	570.134	3.243	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4ccc5[nH]nnc5c4)C3)nc(NCCCOC(C)C)c2cc1OC	105133228	GOQCDDFPMYHCBP-SFHVURJKSA-N	534.621	3.154	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@@H]([C@@H]1OC(=O)CCCCC)[C@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O	169302865	LXWLOFYIORKNSA-FXCGSKSGSA-N	622.708	3.148	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOC4=C(c5cccc(Cl)c5)C(=O)OC4)CC3)nc21	169331638	YODOEWHFZMLIOR-UHFFFAOYSA-N	556.978	3.014	0	1	KGAF	
COCCNc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21	169703570	KEWTXDKHGYRRMM-UHFFFAOYSA-N	525.495	3.183	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(C(F)(F)F)c2)[C@@H](N)CC3)c1	199978442	XKYMEOJCQGGMAS-VXKWHMMOSA-N	508.566	3.396	0	1	KGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CC[C@@H](c6cccnc6)C5)s4)nc23)N1	205036483	KNSXEUDNKYALNB-HSGPEQJXSA-N	540.609	3.237	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	299818574	WPCFURQHDKJTAG-NLECQCCTSA-N	846.035	3.493	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1	299880937	NDDOMQIHBHQVLI-XVRHYUDRSA-N	509.647	3.475	0	1	KGAF	
COc1c(Cl)cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Br	587281485	BNQYIPUFXUSZRB-KJYSMKITSA-N	665.873	3.062	0	1	KGAF	
Cc1c(Br)cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Br	587282226	KETNVUIVBWGRHW-MJCVKICDSA-N	694.325	3.471	0	1	KGAF	
C[C@@H](N(C)Cc1ccccc1)[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295009	OVIBFBIQABSVOE-BPALLLTRSA-N	669.727	3.312	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Br)c(I)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587295550	ZLVDSLUHXUDTEB-ABPSVTMWSA-N	727.298	3.004	0	1	KGAF	
Cc1ccc([C@@H](O)[C@@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587315724	HWXZJSXAZBDXLI-BZJCSMFOSA-N	656.684	3.142	0	1	KGAF	
CCCCCCNC(=O)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1	653731243	REIMJGPXWBUGES-URFKUNIZSA-N	574.722	3.094	0	1	KGAF	
C[C@H]1C[C@@H](C)C[C@H](CN2CC[C@H](CNC(=O)c3ccc4ccccc4c3)N[C@H](CCCNC(=N)N)C2=O)C1	1772571561	VCQJMRSDQYAODK-GTLLOYCHSA-N	520.722	3.464	0	1	KGAF	
Nc1ncc(C(=O)N2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1	1772575559	DDSRPUKRILHTBV-JOCHJYFZSA-N	561.383	3.307	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccccc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[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	1772627554	ALXZIIWIEBJOBG-YIBDEZHISA-N	963.224	3.475	0	1	KGAF	
O=C(N1CCN(c2ncnc3[nH]cc(Br)c23)CC1)C1(c2cccc(Br)c2)CCNCC1	1857640049	KWHJQNYQCGOKEK-UHFFFAOYSA-N	548.283	3.453	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@]5(C)C[C@H](C(C)(C)O)CO5)[C@H](O)C[C@@]2(C)[C@@H]4C[C@H](O)[C@H]3C1(C)C	2356387532	XPBUEULCWJLDSZ-NWHQWRIOSA-N	664.877	3.328	0	1	KGAF	
Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@](O)(CCC(C)C)[C@@H](O)[C@@H]3O)cc(C(=O)O)cc2c1O	2356406910	KUBLWLGOPCOOQD-VKMAEXJGSA-N	598.645	3.058	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCc1nc(C)cs1)[C@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356456052	PYIPOFJXWCZZCV-VDCBMBLKSA-N	517.655	3.095	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@@H]2[C@@](C)([C@@H](O)C[C@H]3OC(C)=O)[C@@H]2C[C@H](O)O[C@@H]3C[C@H](C4=CCOC4=O)C(C)=C3[C@@]12C	2356568674	OVOJZOGJIHRBMM-HWIKNQBNSA-N	600.705	3.151	0	1	KGAF	
CCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H](C(C)=CC[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@]2(O)[C@@H](C=C1C)OC(=O)[C@@H]2C	2356573713	YABKAVBLXPBVRQ-BAXAICBXSA-N	578.655	3.109	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1ccccc1F	61921743	YUIZGYZJTZMJNG-QYWGDWMGSA-N	515.445	3.489	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	72141023	XLPIRYHQNYTMMW-YCRNBWNJSA-N	593.749	3.090	0	3	KGAF	
CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCc2ccccc2)C(=O)C(=O)N1Cc1ccccc1	95603396	KUVKLNIESGWONP-SVBPBHIXSA-N	532.685	3.012	0	3	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)(C)C)O[C@@H]2C	199747721	SSSCYKBZWOIVFB-HWAPAGOPSA-N	553.700	3.431	0	3	KGAF	
CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	789387	BOASKAWCUZWVAR-AREMUKBSSA-N	540.705	3.136	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	14414566	OMVRKRVDDRUXPW-HTSZXYJHSA-N	500.684	3.183	0	1	KGAF	in-man
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=C/c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	26279272	HQCOOTGNXBQGGV-MEYJFXEXSA-N	674.743	3.346	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)[C@H]1CN3CCC1CC3)C2	27317324	IXUVYBXOOQUFFT-QWGWHRCQSA-N	567.796	3.392	0	1	KGAF	
CC(=O)OC[C@@]1(C)[C@H]2CC[C@@]3(CO3)[C@@H](C/C=C3/C(=O)OC[C@H]3OC(=O)CNC(=O)OC(C)(C)C)[C@]2(C)CC[C@H]1OC(C)=O	28370675	IPCGFCYEAKGXRV-DSYYHZETSA-N	607.697	3.393	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C1CCCCC1	29342888	AHFUJJHWTNWRFD-JLZPKONASA-N	595.803	3.266	0	1	KGAF	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc2cc([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)cc(O)c(=O)c2c(O)c1O)c1cc(O)c(O)c(O)c1	33963965	AATSUYYYTHJRJO-HLUCDKPMSA-N	716.604	3.195	0	1	KGAF	biogenic
Cc1cc(F)ccc1NC(=S)NCCCC[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)O	71294689	OOSDVLMJAMJLIQ-FQEVSTJZSA-N	513.595	3.030	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)c3ccco3)C2)c1	82214324	QOCDJKVZJLZBBC-DHIUTWEWSA-N	508.571	3.464	0	1	KGAF	
COCCN[C@H]1CCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)cc2CC1	84759282	PCMYEOULBFYWEU-CVOKMOJFSA-N	527.069	3.454	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(=O)N[C@@H](CO)C(N)=O	95548621	FOMKYBOVQHZDRZ-JJMWIPESSA-N	847.108	3.102	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@H]1C	95691824	IFTYRDLVJFCQIR-KCYKTTMJSA-N	615.627	3.366	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccn1	95734796	ZMBSZSRZHSICHB-XHNVNVPESA-N	506.578	3.204	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O	95833145	AGORTOPMOHYRAG-OHUGHZGNSA-N	503.603	3.081	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O	95846366	MPBVMMWROKAOHT-RNHFSVANSA-N	607.776	3.019	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)Nc2cccc(F)c2)CC1	95867518	VETZMPBXASKKIE-QFIPXVFZSA-N	530.622	3.200	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCN3CCCCC3)CC[C@@H]21	95891752	IAFVJPYOGKOLFQ-SFLYRZDNSA-N	540.686	3.373	0	1	KGAF	
CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@@H]21	95892340	FVXBGMBMLZPPSG-LRQRDZAKSA-N	559.538	3.076	0	1	KGAF	
C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1OCC1CCNCC1)c1ccc(NS(C)(=O)=O)c(F)c1	96270984	QVKFVWSGIQPFBY-AWEZNQCLSA-N	532.560	3.409	0	1	KGAF	
CC(C)[C@@H](NC(=O)[C@@H]1CCC[C@]1(O)CCN1CCOCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	96272200	OMZHQMWNDIUGLA-UAPGQXJBSA-N	564.167	3.180	0	1	KGAF	
CC(C)(O)[C@@H](O)CCOc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O	96905640	AVAVHNRICSBUBJ-INIZCTEOSA-N	506.287	3.313	0	1	KGAF	
COc1cccc(CNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c2csc(-c3ccccc3)n2)c1OC	104943327	ZLDTUDDRVLBRHG-LJQANCHMSA-N	528.656	3.069	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1	104947457	RWRLOVVERLIMET-AREMUKBSSA-N	641.791	3.200	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)CC1	112939497	NUVNLRITBKISJS-SFHVURJKSA-N	530.647	3.272	0	1	KGAF	
CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)N5CCNCC5)ccn34)c12	117880779	JCAJXAXPRGMXPH-UHFFFAOYSA-N	522.613	3.296	0	1	KGAF	
C[C@H](n1nnc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	137173541	MYRBRWOQUUORPI-AVRWGWEMSA-N	577.562	3.075	0	1	KGAF	
C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O	150520424	VVIUBMPZFXQANJ-FUANUBAPSA-N	892.026	3.107	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	164272610	OQFBKTKWWARALP-VSGBNLITSA-N	653.777	3.181	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C)nn4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O)[C@H]2C	169361273	KKXVBQGXYQZFEG-WZFJPQHXSA-N	764.018	3.133	0	1	KGAF	
Cc1cc(CN2CCC[C@H](O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O	169711469	ZAKDVFBDUQBXAD-NRFANRHFSA-N	527.419	3.128	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)(C)C	169721371	KRISBXWBBVUZGV-IJLQJTNDSA-N	810.046	3.119	0	1	KGAF	
COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[nH]c2ccccc12	195517031	QEFOUADVBQEZMG-HKOHKURUSA-N	706.701	3.476	0	1	KGAF	
Cc1c(-c2ccc(C(F)(F)F)cc2)nnc(N2CCN(c3cnc(C(=O)N4CCN(S(C)(=O)=O)CC4)cn3)[C@H](C)C2)c1C	201146478	IMPZXJSTVMKDHQ-GOSISDBHSA-N	618.686	3.002	0	1	KGAF	
COc1cc(OC)c2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	206101066	UTLHZBPHIKAJMV-UHFFFAOYSA-N	505.575	3.177	0	1	KGAF	
CCO[C@H]1O[C@@H]([C@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O	238736002	ZTEVTZPJEDLPIC-GLXJOHRYSA-N	520.534	3.417	0	1	KGAF	
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	253639861	VOQJJAIZNUTYMH-QERNGQPJSA-N	694.951	3.181	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)C=CC[C@@H]([C@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1	299812392	ZDFGKRBKHGJHPV-XNXVOEBMSA-N	606.716	3.379	0	1	KGAF	
C[C@]1(Cc2ccc(Cl)cc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281960	HQJHZDMQBZGDCU-VYXARDAWSA-N	663.901	3.313	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](CCc2ccc(Cl)c(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286369	PVUOCVHEWDQBMA-GYXGAVCMSA-N	619.450	3.204	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(F)cc2)(C2CCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293239	GVVKWTJYNSPXRU-BSDUCENWSA-N	608.615	3.121	0	1	KGAF	
CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2nn(-c3ncccn3)cc2Br)c1OCC	587939111	IGTLZYKCPCYTCW-UHFFFAOYSA-N	536.383	3.295	0	1	KGAF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC[C@@H]3C(=O)N(c4ccc(C)c(C)c4)[C@H]3c3ccccc3)[C@H]2SC1	1911576971	MKTCQGXICZEAHO-DBBYKEMSSA-N	577.659	3.089	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@]2(C)O[C@]3(O)[C@H](OC(C)=O)C[C@@H]4C(C)(C)[C@H](O)[C@H](OC(C)=O)[C@H](OC(=O)c5ccccc5)[C@]4(C)[C@@H]3[C@H](OC(=O)c3ccccc3)[C@@H]12	2356330057	DSEMPJSEBYXTKS-CLDHUYSYSA-N	738.783	3.357	0	1	KGAF	
C[C@H]1CCC(O)=C2C(=O)O[C@]34C[C@@H](C)[C@]5(C)O[C@]23[C@H](C1=O)[C@H](S[C@@H]1[C@H]2[C@H](O)[C@]3(C)O[C@]67C(=C(O)CC[C@@H](C)C(=O)[C@H]16)C(=O)O[C@]27C[C@@H]3C)[C@H]4[C@@H]5O	2356377534	COKOHIJJDUBFRH-ZEGQWZMISA-N	726.841	3.019	0	1	KGAF	
CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O[C@H]5[C@@H](CO[C@@H]6OC[C@](O)(CO)[C@H]6O)O[C@H](O)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C)C(C)C	2356465933	LSWJDDFVSMHBIP-ZOFNFACASA-N	855.116	3.166	0	1	KGAF	
CC(C)[C@H](C)[C@]1(C)C(=O)C[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@]4(C)C3=CC[C@]2(C)[C@@H]1C(=O)O	2356506819	KTRZOFQWEWCGPB-FGJXNTMMSA-N	650.850	3.310	0	1	KGAF	
COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@]1(O)C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@@]21C	2356540449	YDLIYKIYHNWUMX-SWORQOSUSA-N	540.609	3.414	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)[C@H](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	2356606254	IVGIKXCKJRZEBW-WHBIDVRDSA-N	522.723	3.200	0	1	KGAF	
COc1cc([C@@H](CO)CC(C)C)c2c(c1OC)O[C@H]1c3c(cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3-c3ccccc3)OC[C@@H]21	2356607240	ROKOWDSWTQBKDO-MVFXIHLKSA-N	652.693	3.374	0	1	KGAF	
CC(=O)C[C@@H]1[C@H]2[C@H](OC(C)=O)[C@@]3(OC2(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@H](OC(=O)c2cccnc2)[C@@]3(COC(=O)C(C)C)[C@H]1OC(=O)c1ccoc1	2356630993	MMLRWEZYNXWLGH-YCNDKRDJSA-N	727.760	3.402	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(C(=O)O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]34C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O	2356730516	NHNCGDBQRLSXBG-WLDRHBDKSA-N	764.994	3.344	0	1	KGAF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@H](O)CNC=O)cc1Br)[C@@H]2O	2356732306	ACLQABYEWNXQAA-BUVFEPMLSA-N	777.055	3.229	0	1	KGAF	
CC(=O)C[C@@H]1[C@H](OC(C)=O)[C@H](CO[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@H](Oc2cc(O)c3c(=O)c(-c4ccc(OC(C)=O)cc4)coc3c2)[C@H]1OC(C)=O	2356735303	NGBAFYSTKQXCPE-CHNYSDSGSA-N	870.810	3.210	0	1	KGAF	
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(N)c2O)C(=O)O[C@H](C)[C@@H]1OC(=O)[C@@H](C)CC	2356799118	UAHVBUFGWRYNSY-FAKQJKMOSA-N	520.623	3.494	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1	17546298	BDOYXDAAMLHNJB-UHFFFAOYSA-N	591.664	3.028	0	3	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cnnn2CCCC1=O	61945862	PZGTZQIYRXDXGV-OHUGHZGNSA-N	509.607	3.087	0	3	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1	72136626	ZYJWUVAGQMLIFK-BNJCFXFUSA-N	647.772	3.045	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2	756134	LAWCVHKRWGICLK-DWACAAAGSA-N	520.674	3.209	0	1	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	758323	DOFIPSKUCWEOFX-MHZLTWQESA-N	564.683	3.338	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	787069	XDHYUHCEHWBPRJ-SACAOSOOSA-N	518.658	3.432	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)OCC	4500135	QXTZLHSNISHIIU-HJOGWXRNSA-N	518.547	3.289	0	1	KGAF	
CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2OC)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	6041583	CFASDUOKNNDYAT-PFQKEVSBSA-N	534.606	3.003	0	1	KGAF	
CCOC(=O)C[C@@H]1O[P@](=O)(OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21	13561202	YOLJQHZMNWACNZ-RMOXDPMSSA-N	512.839	3.180	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@@]1(C)C(=O)Nc2ccccc21	14946406	TVXXCEMEGNEGDU-RKXIUHAJSA-N	537.657	3.272	0	1	KGAF	
CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNc2nccs2)NC1=O	28823460	XPFHPJPMHWXZHD-CMTIAEDTSA-N	627.211	3.176	0	1	KGAF	
NCCOCCOCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@]1(NC(=O)c2cc3ccccc3s2)CCc2ccccc21	28825175	OLKKHIHOJAUDLW-XQJOSWFISA-N	614.768	3.308	0	1	KGAF	
O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1	28962169	PEBMIPCDJVXDNK-MHKCACEHSA-N	547.677	3.355	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2c(cc(Br)c(O)c2Br)C[C@H]1C(=O)O	29416728	PGRCDRUJAVJRKB-IRXDYDNUSA-N	542.224	3.148	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)NC(C)(C)C	36191182	ALHNYWQZFSMNCF-PBIKNJLJSA-N	626.843	3.369	0	1	KGAF	
CC(C)(CN)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O	40801472	IBMCSTCRGUFNEF-XMMPIXPASA-N	509.614	3.483	0	1	KGAF	
COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@]2(O)[C@H](OC(C)=O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)OCO5)cc1	42833974	CZRRXJGGUKNLNR-SMEMBOTLSA-N	561.587	3.342	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N3CCOCC3)cc(-c3ccccc3)n2)CC1	49756493	KIRLDISUDYKRJZ-VWLOTQADSA-N	639.706	3.014	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(C)(C)CC)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C	49778385	XUMGNVHLIGZROX-OKNAZKIESA-N	707.935	3.491	0	1	KGAF	
CC(=O)O[C@H](CNc1ncnc2[nH]cnc12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	95558109	DIPNVEJMXIZYLO-HSZRJFAPSA-N	521.572	3.382	0	1	KGAF	
COc1ccc2nc(NC(=O)CNC(=O)c3nn(-c4ccccc4OC)c(=O)c4ccccc34)sc2c1	95585679	ZSRBLZAMRGNDDO-UHFFFAOYSA-N	515.551	3.381	0	1	KGAF	
COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	95614407	AKIICXBOQMFQJH-ZOPRMEKGSA-N	853.974	3.269	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O	95701100	CGOCMQHCURDBDJ-RNHFSVANSA-N	500.665	3.335	0	1	KGAF	
COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	95703459	QTNBYNGHMARMRP-LGVUCKNBSA-N	532.703	3.489	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95772803	RTHYFSWASVTFQP-WAHOFHFDSA-N	709.863	3.476	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCc4ccccn4)O[C@H](CO)[C@H]2O3)cc1	95901903	FWDZHOQSJMEDFJ-BBVYRSAVSA-N	518.570	3.435	0	1	KGAF	
NC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)O[C@H]1C[C@@H]3CC[C@@H]1C3)C1CCCCC1)C2(Cl)Cl	101445097	GJIHPKAZFQTPQC-SRPKRVARSA-N	625.594	3.210	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2	104337212	QIPXIBKZTXFUNW-FQLXRVMXSA-N	632.783	3.460	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104356660	KSHDLRXDAQYLNZ-DQMJNTIXSA-N	575.131	3.010	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2	104371136	HAUGPTWRYPYVMI-QPVYNBJUSA-N	563.743	3.206	0	1	KGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)ccc1OC	104607159	ZPBUIFZBRCUZDX-HMMLOCITSA-N	514.619	3.036	0	1	KGAF	
Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H]2CCCN(CC(=O)NCC(F)(F)F)C2)cn1	143017112	YOBOTSCRSOCOSY-FQEVSTJZSA-N	531.535	3.497	0	1	KGAF	
Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4cc(CCN)ccc4[nH]3)C[C@H]2C)n1	143679470	RGCMDFOKPCNRJN-CYBMUJFWSA-N	547.611	3.152	0	1	KGAF	
CS(=O)(=O)c1ccc([C@@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)cc1	169354654	WDQQGNUJUAWECX-OASJLCFRSA-N	500.636	3.355	0	1	KGAF	
CCC[C@H](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)NC[C@@H](C)CC	253863469	HEYZRIKYGFPDQJ-HUNVPQJGSA-N	709.933	3.330	0	1	KGAF	
CO[C@@H]1O[C@H](COCc2ccccc2)[C@H](O[C@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O	255259812	PRRHDWGPDCOFAR-AJDUFUKPSA-N	904.019	3.151	0	1	KGAF	
COc1ccc(Cc2nn(CC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c(=O)c3ccccc23)cc1	299831777	RQCMSMWBQSSFIN-UHFFFAOYSA-N	556.604	3.225	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)C2)c1	299887792	ZLDKDGIVPOQEHN-HWVUQVAQSA-N	579.694	3.402	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(I)cnc3[nH]2)cc1	586953628	WTFVIKMVHHVZTF-INIZCTEOSA-N	557.414	3.415	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(OC)nc4[nH]3)c2)cc1	586954061	UPPVIOBQQYLODD-KHPPLWFESA-N	564.624	3.264	0	1	KGAF	
Cc1ccc(-n2cnnc2SCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1Cl	586968053	KISNILCJLBFHFB-UHFFFAOYSA-N	505.025	3.419	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2F)([C@@H]2C[C@H]4CC[C@H]2C4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292454	BOZHXQNOTCNGRK-CSGJTVNZSA-N	634.653	3.367	0	1	KGAF	
Cc1cc(C)cc(-n2cccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587297739	JJVYELJFAUYDQQ-CUOCVEGISA-N	615.635	3.045	0	1	KGAF	
COc1cc2c(cc1OC)[C@H]1C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H](CC(C)C)CN1CC2	587305617	YQVODYWQZBJVEZ-JWRBISGUSA-N	733.811	3.317	0	1	KGAF	
Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O	587509335	CFVXSJXJPINSIU-APVIAUASSA-N	730.859	3.311	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12C(=O)c1cc(O)ccc1O[C@@H]2c1ccccc1O	961947177	FAWOYBDWCJDYBX-CLVYHZCPSA-N	621.646	3.001	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)[C@]1(COC(=O)c2c(C)cccc2C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C)C(C)C	963155235	YKJUUUONJDHMFA-MMXFSGCCSA-N	909.028	3.117	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1cccn2c(I)cnc12	963689079	XKPVAINIEHMQCY-QNWVGRARSA-N	582.398	3.142	0	1	KGAF	
CC[C@H](C(=O)N[C@H]1CC(=O)O[C@H]1O)n1c(=O)c(NC(=O)c2ncc(Nc3ccc4ccccc4c3)cc2C)cn(C(C)C)c1=O	1857646937	MWLROQMXWOUTSX-XXYDJGGASA-N	614.659	3.145	0	1	KGAF	
CC(=O)OC(C)(C)[C@@H]1O[C@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O	2356395203	NCPUFUMYGPQEOY-SHKCHCPASA-N	692.887	3.053	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@@H](c2cc(=N)[nH]cc2CC(=O)N2CC(CNC)C2)[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356477928	MVECYEJASBWHBR-ALZHEUPOSA-N	656.780	3.431	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C1)C1=CC[C@@H]3[C@]4(C)CC[C@@H](OS(=O)(=O)O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]1(C)C[C@H]2O	2356747456	WEMCDBGRMUDASK-YZLCGREQSA-N	714.915	3.290	0	1	KGAF	
CNCCNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@H]5C=CC=C[C@H]5[C@@H]4O2)C(C(=O)O)=C3C1	2356768964	YIVPOECBKIKFEW-RXGXOREGSA-N	649.877	3.012	0	1	KGAF	
CC1=C[C@H](C(C)(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)CC1	2356841054	NEGZFRNAAJQQEG-QBAYBVMDSA-N	675.912	3.289	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cnnn2CCCC1=O	61946293	PZGTZQIYRXDXGV-RNHFSVANSA-N	509.607	3.087	0	3	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1	95567576	YXRYGTZQARYXLZ-QINHECLXSA-N	526.453	3.382	0	3	KGAF	
COC(=O)[C@@]12C[C@@H](CC(=O)N3CCOCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=CCC(C)(C)C2	199241035	QTGWYKZGNXJTMU-ONOMSOESSA-N	528.646	3.207	0	3	KGAF	
COc1ccccc1N1CCN(CCCCn2ncc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2=O)CC1	26263371	IMHVHKFVGODJEV-UHFFFAOYSA-N	555.079	3.063	0	1	KGAF	
CN(C(=O)/C=C/CC(C)(C)N)[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O	29553362	YFWMFOWYCAFANJ-NCSHRGRBSA-N	642.845	3.062	0	1	KGAF	
COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@]4([C@@H](C)O)[C@@H](O)[C@@H](OC(C)=O)[C@@H]3[C@@]1(C)CC[C@@]1(C)CC=C(C)C[C@]12O	44305049	BQZKAEWQBJHAIN-STODXTIPSA-N	574.711	3.242	0	1	KGAF	biogenic
CC(C)[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	49817702	RJSFJCIHYIPIKO-XBGOEWRMSA-N	613.800	3.312	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1	72118247	BQEFIGPCRBEDCL-OCBJUFRSSA-N	590.728	3.311	0	1	KGAF	
COc1cc(N2C[C@@H]3CN(CCO)C[C@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	72175108	BNYVDZKAMFHMIE-KDURUIRLSA-N	522.009	3.079	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O	95548087	VKWJDYXIDDVFQA-QVIWSPRASA-N	748.008	3.385	0	1	KGAF	
CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](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@H]1O)C2(C)C	95610426	YCYVRUILLJGBJG-KOJLWRFKSA-N	831.953	3.296	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95754408	JWBUATZCGKEOBS-GNBJCERTSA-N	605.758	3.215	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95824725	IUARVXVZSOWMSN-VXLXPWSCSA-N	629.736	3.414	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)NC(C)C)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95833307	WIRBBZYHXKWEBD-YOSAUDMPSA-N	546.690	3.066	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95846651	HVTZBCWXWCGGCZ-IZVMNLJQSA-N	619.737	3.476	0	1	KGAF	
O=C(NN1CCC(N(CCO)CCO)CC1)OC1([C@H]2CCC[C@H](c3cccc(F)c3)N2CS(=O)(=O)c2cccc(F)c2)CC1	96142716	NMLLTKVYCHYSDK-FQLXRVMXSA-N	636.762	3.217	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2Br)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)CC	96300237	ROJFMQRMDHCWEQ-PQORAPLBSA-N	786.725	3.277	0	1	KGAF	
CCN(CC)CCCn1c(=O)/c(=C\c2cc(OC)c(OC)c(OC)c2)s/c1=C1\C(=O)Nc2ccc(Cl)cc21	101747629	SHCMYTDRHCNKAK-KOGQMRHXSA-N	558.100	3.301	0	1	KGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1	104351898	XGWBBLXVTHOLKB-URLMMPGGSA-N	558.679	3.414	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC	104516809	LRFOPAZPRIGFLS-NWJHQCTMSA-N	579.694	3.082	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548443	LBQLDYUMOXVHAX-RPBOFIJWSA-N	555.672	3.465	0	1	KGAF	
COCCOCCOCC(=O)NCCCNc1nc(NCCCN(C)c2ccccc2)c2cc(OC)c(OC)cc2n1	105120499	FTEDXECDVIUSJM-UHFFFAOYSA-N	584.718	3.183	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cc(OC)c5ccccc5n4)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105129564	HKEKDKMYMDVPLF-AVRDEDQJSA-N	585.665	3.293	0	1	KGAF	
Cc1cccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2CCN2CCOCC2)c1	105223272	AYBMMUXPRDEYJI-SZPZYZBQSA-N	518.662	3.442	0	1	KGAF	
COCCN1CCN(Cc2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1	117722230	MQHUVYVUSWCTSR-UHFFFAOYSA-N	506.655	3.151	0	1	KGAF	
Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCC[C@H]3NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1	169697134	ULEVRJKNZJLMMK-MRXNPFEDSA-N	538.889	3.488	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)CNC(=O)Cc3cccc(c3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1	169710819	VQUIFQIXWHRTLG-IOLBBIBUSA-N	813.981	3.076	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSC(=N2)[C@H](CCSC)NC(=O)c2csc1n2	195826030	LSEYSXPYKIZRFF-CQETUWSJSA-N	693.987	3.371	0	1	KGAF	
COC(=O)/C(C)=C/[C@@H]1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@]12OC2(C)C	238777481	RBUWXPBADMTGRK-MLVUHYSNSA-N	542.581	3.235	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H]1CN(C[C@@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O	299847221	YCGCXDDZHQMZQY-KWXIBIRDSA-N	581.714	3.433	0	1	KGAF	
N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]2)cn3C2CC2)C1	587172609	JVYTXIDNVZMSFN-NRFANRHFSA-N	587.700	3.087	0	1	KGAF	
CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C	587239604	LXBHWWQBDJWXQV-SZUKKWSHSA-N	520.652	3.139	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2c(F)cccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290940	YHSGJSCLABUHIA-YXVLOYDISA-N	634.584	3.118	0	1	KGAF	
CCc1cccc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587310706	JZMFBDLJIUWQGA-NVGCTPTOSA-N	626.658	3.402	0	1	KGAF	
Cc1c(C)c2ccc(O[C@@H](C)[C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(C)c2oc1=O	587316451	QXZAZKFCZHRSOM-WFVZSXHSSA-N	690.698	3.154	0	1	KGAF	
CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@]7(OCO[C@@]7([C@@H](OC(=O)c7ccc(C(=O)OC)cc7)[C@@H]32)[C@H]14)[C@H]5[C@H]6OC	1772636211	HNQCHEPSHIIJPI-BBJFUJGMSA-N	611.732	3.316	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CCC(C(=O)O)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772637993	ADCNRVPERNLLDX-UHFFFAOYSA-N	573.944	3.423	0	1	KGAF	
Cc1nccn1CCC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	1857555682	HRSNYURNXFSFLC-CQSZACIVSA-N	501.946	3.117	0	1	KGAF	
CN1[C@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(F)(F)F)cc1	2356290690	ZCUOTWCJNWTVCR-PFATUAPWSA-N	500.565	3.448	0	1	KGAF	
COc1ccc(C=C(C(=O)OC[C@@H]2CC[C@](CO)(CCO)[C@H](O)C2)C(=Cc2ccc(OC)c(OC)c2)C(=O)OC[C@@H]2CC[C@](CO)(CCO)[C@@H](O)C2)cc1	2356337110	VTSBTHIWQORHLC-XPUCCXDMSA-N	756.886	3.310	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](O)[C@]2(C)C(=O)[C@H](OC(C)=O)C2=C(C)[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@]1(O)C2(C)C	2356352680	YJXDCLDHHJRTGV-ZRSYVMAFSA-N	831.912	3.388	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H]4CC5(CCCC5)C[C@@H]5COC[C@H](CCO)[C@@H]54)[C@H](O)[C@@H]3O)c2c1O	2356353339	MKXOJXVIPMXGHO-ZKXZULHASA-N	686.795	3.315	0	1	KGAF	
C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](OS(=O)(=O)O)C[C@@H]1C[C@H]3O	2356468465	DKXXSIJHWWVNMO-VWLUZCSOSA-N	529.696	3.421	0	1	KGAF	
C[C@H](CC(=O)CC(C)(C)O)[C@@H]1C(=O)C[C@]2(C)[C@@H]3CC[C@@H]4C(=C3[C@H](CO)C[C@]12C)CC[C@H](O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O)C4(C)C	2356528152	SOJXOLPPPQOURQ-YITVTFNNSA-N	620.824	3.324	0	1	KGAF	
COC[C@H]1O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@@](C)(O)[C@@H]2C2=CC[C@H]4[C@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@@H](O)[C@H](O)[C@H]1O	2356639835	GEGMKDORGBDYDI-OIOGVAQTSA-N	678.860	3.182	0	1	KGAF	
O=C(O)[C@H]1[C@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1	2356726232	SKGRKNHWSACPGM-ZGYKSILXSA-N	755.821	3.479	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c1	768331	OPIRYKOVRALZTJ-ARMFNRFLSA-N	504.583	3.354	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	4202193	BTAOIDQEHYUBOW-AYRHNUGRSA-N	522.646	3.472	0	1	KGAF	
Cc1cc(NS(=O)(=O)c2ccc(NCNC(=O)c3ccc(NC(=O)c4cccnc4)cc3)cc2)no1	27206409	ANXFPUAISDMWGZ-UHFFFAOYSA-N	506.544	3.231	0	1	KGAF	
Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NCC(C)C)c(C)c1	28952355	SVGYEBVMEHPHCS-QFIPXVFZSA-N	506.569	3.099	0	1	KGAF	
Nc1cc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)ccc1O	36093436	HRHRKYASCRBKQN-FIPFOOKPSA-N	585.702	3.003	0	1	KGAF	
CCCn1c(=O)[nH]c2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21	38151184	BHDFOPDSNPFXBU-NRFANRHFSA-N	533.629	3.376	0	1	KGAF	
CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O	49872324	KQFZOVRRCCMAER-QBCKSJLUSA-N	665.832	3.113	0	1	KGAF	
CC(C)[C@@H](C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c2ccccc2)C(C)(C)C)CSC1(C)C	49898655	XTWLQNQBRIPIED-OBXVIOLMSA-N	653.890	3.147	0	1	KGAF	in-vitro
CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1	72147772	VHFPJDFKBDQLTM-ZDCRTTOTSA-N	696.853	3.253	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	73196232	HNXPBOGKWFGGJB-YRXNKSPZSA-N	520.718	3.260	0	1	KGAF	
Cc1nc(N[C@H](C)c2ccc(F)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1	84710492	RJOVZKZQVPAIPA-QUMCAZGJSA-N	510.595	3.283	0	1	KGAF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@H](O)CN)cc1Br)[C@@H]2O	85561659	REZAYKBREJXSAG-JJXUHFIVSA-N	749.045	3.442	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O	95708349	LMCYGWFVACRRKL-WYEJZRMESA-N	514.623	3.183	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95834489	YTYKLMHRHBYYNG-UMEGOILYSA-N	544.693	3.246	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O	95834936	WEPIMXJLENMARA-BVFVYWQFSA-N	605.710	3.167	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95849435	ISYFMJXYMJMUKD-WOGXIUBCSA-N	550.077	3.229	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95849888	LKJDRHKGWARNGG-KIMHZCHSSA-N	513.595	3.024	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95850796	BGEURMKARXJWIC-KCYKTTMJSA-N	550.616	3.323	0	1	KGAF	
NC(=O)C12CC3C[C@H](C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCCC1)[C@H](C3)C2	100066609	DGTYTWGBTCSTOI-TWOMUUNDSA-N	519.612	3.332	0	1	KGAF	
CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4[C@H]5CC[C@H]4COC5)n3)cc2)cc1	101366761	WOQDAYPPCSYMGN-DQEYMECFSA-N	574.686	3.327	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2	104338960	DWLHALBLKGTDBF-TUACAJSNSA-N	592.803	3.499	0	1	KGAF	
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	104369868	OVZIMEDUADJHPN-PDIBBUQRSA-N	512.643	3.014	0	1	KGAF	in-man
COc1cc2nc(N3CCN(CCNC(=O)c4nccc5ccccc45)CC3)nc(NCCCn3ccnc3)c2cc1OC	105126534	GBJWHMJNXREGCZ-UHFFFAOYSA-N	595.708	3.446	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4nccc5ccccc45)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105129675	SXRYSNWNIZCAPU-SIKLNZKXSA-N	555.639	3.285	0	1	KGAF	
CC(C)[C@H]1CN(CCN2C[C@@H]3CC[C@H](C2)O3)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1	141222911	CPSZECVSNYLOOP-AOHZBQACSA-N	527.633	3.311	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N1[C@H](C(=O)N(C)Cc2ccccc2)C[C@@H]2CCCC[C@H]21)[C@H](C)O	253638732	UKLJHVZDGRSRNQ-MGWQEJAUSA-N	643.785	3.033	0	1	KGAF	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	299804462	BVNPZYWRHMOCRH-LXZRQMPNSA-N	723.009	3.388	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	299884960	USZRCUURMNRQJG-OYHORMKUSA-N	517.667	3.097	0	1	KGAF	
O=C(NC[C@H]1COc2ccccc2O1)c1cc(N2C[C@@H]3CC[C@H](C2)O3)cnc1NCc1ccc2c(c1)OCO2	473133697	BILKSVCFTGINAF-BDTNDASRSA-N	530.581	3.360	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c2)cc1	586953525	PGJQNJODFLCOBP-OUKQBFOZSA-N	640.744	3.111	0	1	KGAF	
Nc1ccccc1[C@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283577	UMUHWXOYPWUKQE-WVTCYKEDSA-N	692.515	3.184	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2cccnc2)(c2cccc(Cl)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287715	YVQVYRTZCZAOHU-NDEKLWFNSA-N	648.064	3.083	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(C(F)(F)F)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288332	HGQKUKQUAGUGIR-RNPBDUJBSA-N	624.948	3.309	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cccnc2)(c2csc4ccccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318649	JAHGGURLWRQGJV-GWIJJHITSA-N	655.681	3.449	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)CC(=O)c2ccc3c(c2O1)CCCC3)C(C)C	587504388	IYKZDILHGKDWEY-CTENYZQYSA-N	782.863	3.181	0	1	KGAF	
COc1cc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	962663889	JWMSQIVZWGKABO-KYFKUPTOSA-N	533.625	3.446	0	1	KGAF	
COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](C4=C[C@H](O)OC4=O)C[C@@H]3O[C@@H]2[C@@H]2OC[C@@]3(C)[C@@H]2[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]3O	2356395386	PBDAJSUSMKDVAS-SAZQVRELSA-N	608.684	3.109	0	1	KGAF	
CC(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(C(=O)O)CC[C@@]23C)C1(C)C	2356473902	UZTOJMXJDIYVJE-IORIUSGOSA-N	822.046	3.026	0	1	KGAF	
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](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O	2356555449	WDJUZGPOPHTGOT-JXCFLVJOSA-N	764.950	3.247	0	1	KGAF	
CC1=CC=CC=CC=CC=CC[C@H]2C[C@H](O)C[C@@](O)(C[C@H](O)C[C@H](O)C=CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](C(C)C)OC1=O)O2	2356603325	GNBZLAGSSMIGCG-PCDSMDPLSA-N	692.887	3.056	0	1	KGAF	
CC=C(CNCC)C(=O)O[C@@H]1Cc2c(c([C@H](C3=CCNC(N)=C3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@H](N)C=C1	2356833024	JXPKDCJLNFIHTN-FYYMJLLMSA-N	769.896	3.155	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2C4=CCNC(N)=C4[C@@H](CCc4ccc(O)cc4[C@@H]2CO)C[C@H](CC2=CN[C@H](N)C=C2)[C@@]1(C)O3	2356864649	VXTAHXAOJBBSCF-ZYQXJWRPSA-N	794.902	3.101	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3cc(Br)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1	95710835	VOKUEBYCWMUHLW-ZOCZFRKYSA-N	556.479	3.390	0	3	KGAF	
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C[C@H](C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356691003	TXTHDULUXAJMIG-DQPMMAEOSA-N	508.740	3.247	0	1	KGAF	
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CCC[C@@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H]([C@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)OC(=O)C(C)=CC[C@@H](O)[C@H]1C	2356854438	RORCVIYTNLLWHF-VEPYWBHNSA-N	828.061	3.414	0	1	KGAF	
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CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)c1c[nH]c2ccccc12	26182871	IWJBUWXMLZSQJS-CLJLJLNGSA-N	526.593	3.127	0	1	KGAF	
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COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)cc1C	28757814	NSSHYKBRLYMBKS-UHFFFAOYSA-N	552.624	3.386	0	1	KGAF	
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CC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	36190880	WMHWGMQPNICOEQ-IEAFHPEVSA-N	599.773	3.160	0	1	KGAF	
CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](O)CC)S(=O)(=O)c1ccc(OC)cc1	40916258	YRIXOZANFUMBJM-UCGXPXSYSA-N	520.692	3.126	0	1	KGAF	
Cc1c(I)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12	49678449	BXHIXGPLFQBFFY-UHFFFAOYSA-N	531.402	3.368	0	1	KGAF	
COC(=O)OC[C@]12C[C@H]3O[C@@]4(O)[C@@H](O[C@H](C)C[C@@]45N=C(N)CS5)O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12CO	49932958	IJBGFUBKHPRTLJ-ZGNVNMEPSA-N	676.829	3.272	0	1	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21	82174114	AAICKNYCQCHCBP-HSZRJFAPSA-N	513.683	3.158	0	1	KGAF	
CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1	95573868	XZWNABGHXTWXJY-GOTSBHOMSA-N	510.639	3.090	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C	95680357	SLKHAHRDIVMNHL-HHJKRLRDSA-N	508.619	3.005	0	1	KGAF	
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	95702659	FRVQXXAIBKGOFS-REHUZNOOSA-N	503.665	3.480	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3c(NC(=O)C4CCOCC4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95847995	OKFWLAMNIAEFGF-GNMOFYLKSA-N	539.673	3.412	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O3)cc1	95853831	HJQIIGSKSQOFKI-WZOHSFFVSA-N	546.690	3.066	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCCC[C@H]3N(C3CCCCC3)C1=O)N2	100425578	QGCLCTDPCULJRD-FUHWJXTLSA-N	522.649	3.117	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@@H](OC(=O)c3ccccc3)CC[C@](C)(O)[C@]23OC(C)(C)[C@H]1[C@H]3OC(=O)c1cccnc1	103196168	NZDZSXKCSHEVTK-KMASGLHRSA-N	595.645	3.425	0	1	KGAF	
N#CCC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)n3)CC2)C1	118799101	BVYGMVCQTFVMGF-UHFFFAOYSA-N	535.534	3.465	0	1	KGAF	
CC(C)NCc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1	118804153	MLUPMLKNIWFKGK-UHFFFAOYSA-N	607.645	3.358	0	1	KGAF	
COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@H]3CO)cc2OC)ccc1O	147450926	DGPBJIHDSVVJQC-UQMGHXSLSA-N	586.634	3.034	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)ccn2)C1	150196260	CXHULVDMUOOGDN-CMFVPMADSA-N	508.585	3.232	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	150533363	KHCCETMBDFLNLJ-MIUQQGMZSA-N	643.800	3.313	0	1	KGAF	
COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3cccc(OCCF)c3)nn1)CC2	169341138	MKUUZKOTWLTNSM-UHFFFAOYSA-N	511.598	3.260	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C(=O)[C@H](N)Cc1ccccc1)C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1	169692102	GPFVOPSFMYGAFL-CUGVKSGVSA-N	827.936	3.439	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1)C(=O)C(=O)NC1CC1	169702106	ZNUMRCPRXWDFHV-COPCDDAFSA-N	653.560	3.135	0	1	KGAF	
CC(C)CCNC(=O)[C@@H](C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CC[C@@H](N)C(=O)O)C(C)C	169712498	OZQSEAMBXYNTDT-RHLRMOGWSA-N	865.130	3.331	0	1	KGAF	
CN(CCO)C(=O)c1cc([C@@H]2CCCN2c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1	219118157	PYLKMTMTNKLTHG-QHCPKHFHSA-N	513.541	3.314	0	1	KGAF	
C/C=C(\C)C(=O)OC[C@@]12[C@@H]([C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]13CO3)[C@@](C)(CCC1=CC(=O)OC1)[C@@H](C)C[C@H]2OC(C)=O	238765065	YFBKCESBPAGZCB-HDAYIDFXSA-N	590.666	3.376	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1C(C)=C2[C@@H]([C@H]1OC(=O)CCCCC)[C@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@@H]2OC(=O)[C@]1(C)O	238766008	LXWLOFYIORKNSA-KAOYJXBESA-N	622.708	3.148	0	1	KGAF	
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	261520903	MYEJFUXQJGHEQK-DBKXTKSOSA-N	530.658	3.014	0	1	KGAF	
CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=S)Nc1ccccc1F)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1	299836279	MUAUFESNXPEDQT-QOVAEWSBSA-N	830.025	3.046	0	1	KGAF	
CC(C)C[C@@H](CN1CCC[C@@H]1C(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)NC(=O)CN	504280054	QYLQHUXGLGXYAI-SQJMNOBHSA-N	563.651	3.133	0	1	KGAF	biogenic
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccnc(O)c7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906129	BTUHHJSYBVFYJQ-WZUHQICVSA-N	553.656	3.061	0	1	KGAF	
N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	586999786	CQDPCHGRFJWDOM-KRWDZBQOSA-N	504.410	3.070	0	1	KGAF	
Cc1cc(Cl)c([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587283118	DLAOIJNYLUNAIU-YQEJNGIQSA-N	599.032	3.082	0	1	KGAF	
COCOc1cccc([C@]2(c3ccccc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587287536	XUPBZAFVIOOAGD-NVGCTPTOSA-N	693.101	3.476	0	1	KGAF	
Cc1cccc(C)c1-n1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587298816	QKQBVTBLUTUPIH-XPFLTLNHSA-N	615.635	3.045	0	1	KGAF	
CCC[C@]1(CCc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310461	HYVHBIQPQAXDPU-NSBDNBHFSA-N	592.641	3.068	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H]4Oc5ccccc5C(=O)[C@@H]4C(=O)c4ccco4)[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](O)[C@H](O)[C@H]1O	587617737	QTTVKSVRKAPWPV-IJWFQFBTSA-N	762.849	3.287	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2C12[C@H]1CC3C[C@H]2CC(C(=O)N2CCOCC2)(C3)C1	963155228	YKEWEXFAXHIJPJ-CRSQSGSSSA-N	517.648	3.270	0	1	KGAF	
CCCc1ccc([C@]2(COc3ccc(C=O)cc3OC)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963202191	ICYKBUBLSYXKQJ-FOUYOVOOSA-N	528.609	3.264	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]1(CC(=O)c1ccc2c(c1)NC(=O)CO2)C(F)(F)F	963728698	HWDAGZZKJMKWMC-HKLKAILGSA-N	597.546	3.162	0	1	KGAF	
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCC(N[C@@H]3CCN(Cc4ccccc4)C3)CC2)nc1	1772597383	HKBACOBUDJGFPM-XMMPIXPASA-N	523.707	3.066	0	1	KGAF	
COc1cc(NC(=O)N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NC(C)=O)[nH]1	1857567275	JZCIRSHLQAWPRJ-UHFFFAOYSA-N	555.039	3.148	0	1	KGAF	
Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Br)c1)CC3	1857594822	QJDXVNDMZAZDDR-UHFFFAOYSA-N	589.512	3.186	0	1	KGAF	
O=C(O)C[C@H](NC(=O)C1CCN(C(=O)Oc2ccccc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F	1857756916	ILQUYDVYBHRKFE-KRWDZBQOSA-N	526.439	3.061	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@@H](COCc1ccccc1)C(=O)OCc1ccccc1)C(C)C	1857771862	PGTDWVFHKGDQFC-KLSDWBHSSA-N	538.641	3.160	0	1	KGAF	
CNC[C@H](NC)C(=O)O[C@H](C[C@@H](CCC1([C@@H](C)O)CCCC1)OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CCNCC1	2356365692	QGVNVEWMEMXLHQ-MCSUELHPSA-N	591.790	3.076	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2C[C@@H]3[C@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]3(C)CC[C@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O	2356393512	MBONYXVHBCFMDH-BKILCTMBSA-N	754.999	3.027	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@@]2(O)[C@]2(O)CC[C@](O)([C@@H](C)OC(=O)c3ccccc3)[C@@]12C	2356533914	DHPOAXYZYAJYEU-SXYYWEPPSA-N	530.658	3.138	0	1	KGAF	
C[C@H](CCC(=O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O)[C@]4(C)C(=O)O	2356560523	UAIKPCUNQQGWIG-QAIVBINISA-N	636.823	3.042	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H](O)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2OC(C)=O	2356562289	TUFFPVGNIUQUNL-UJLRDIFCSA-N	806.987	3.031	0	1	KGAF	
CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)C=Cc1cn(C)cn1)C[C@@H]1C(C)=CC[C@H](C(C)C)[C@@H]1C=C2CO[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	2356589430	XOPYFXBZMVTEJF-WSBMTXPZSA-N	656.773	3.244	0	1	KGAF	
C[C@@H](CC[C@@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35[C@@H](O)C[C@]12C	2356594257	NGQQUQKNKAAOJS-RHIBZCAHSA-N	506.724	3.455	0	1	KGAF	
O=C(N[C@H](CO)C(=O)O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O	2356600159	BWJLSHHSCDHIIP-VTZPFEBOSA-N	558.978	3.480	0	1	KGAF	
Cc1ccc2c(c1)N[C@@H]1N3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]3C[C@@]21[C@]12C[C@@H]3C(=O)N[C@H](Cc4ccccc4)C(=O)N3[C@H]1Nc1ccccc12	2356659936	YMPCTLWOPCGTCT-IFFADLMQSA-N	678.793	3.358	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O	2356751374	ZHRZJBVCMAGJJK-LZKLKXCHSA-N	548.728	3.201	0	1	KGAF	
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C(=O)O)CC[C@@]2(C(=O)O)CC[C@H]1C	2356766816	CVLTVRFXFZFTHI-CPHUBVDTSA-N	764.950	3.469	0	1	KGAF	
O=C(NCCCNC(=O)c1nc[nH]c1C(=O)Nc1ccc(Cl)cc1)c1nc[nH]c1C(=O)Nc1ccc(Cl)cc1	66124075	WVCAIGVSPGKYTJ-UHFFFAOYSA-N	569.409	3.494	0	3	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NCc3ccccc3)C2)cc1	169336629	BKDGCNPZUMUDNB-VMPREFPWSA-N	618.709	3.018	0	3	KGAF	
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]4[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@@]4([C@H]12)[C@](C)(O5)[C@@H]3O	253598550	OVZIMEDUADJHPN-MRIKDNEHSA-N	512.643	3.014	0	3	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@H](Nc2ncnc3nc[nH]c23)[C@@H](O)[C@H]1O	263591304	VCEWFFSOGKSWLL-RVNINZHTSA-N	575.755	3.170	0	3	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C	3978755	CIABKNUIMXQZSP-MZBJOSPHSA-N	612.705	3.060	0	1	KGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1	4381476	BQMAFMWHVIIXHX-VJGNERBWSA-N	502.611	3.144	0	1	KGAF	
CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	4417111	GLSRERHLOFBTLW-KKUQBAQOSA-N	525.646	3.012	0	1	KGAF	
O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC2CCCCC2)CN1	27086354	RZZVVLSLKHRQSR-IGBKUBFESA-N	571.722	3.288	0	1	KGAF	
CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NS(=O)(=O)c1ccc2ccccc2c1	28018291	QEPSZZXEZWQEGA-OIFRRMEBSA-N	660.793	3.058	0	1	KGAF	
COc1ccc2oc(C(=O)[C@@H](Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1	28755515	ORAVNVBIQVBAJU-HSZRJFAPSA-N	541.539	3.392	0	1	KGAF	
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O	28763228	DTLRGZQUTMTPDW-DFBJGRDBSA-N	541.560	3.422	0	1	KGAF	
CN1CC(NC(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1	29129327	STECKDJBHFHIIX-UHFFFAOYSA-N	511.590	3.320	0	1	KGAF	
CN1C[C@@](C)(NC(=O)Nc2cccc(-c3nnnn3C)c2)[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O	42834006	OTSUKARJPJAFRM-MUXSNRJPSA-N	550.639	3.302	0	1	KGAF	
O[C@@](CN1CCN(CCCOc2cccc(Br)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F	49695505	JTJXQCSQYUXMTN-DEOSSOPVSA-N	536.421	3.293	0	1	KGAF	
C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)nn2)CC1)C(F)(F)F	53229338	WKKOHQLJDSOVDS-GFCCVEGCSA-N	526.459	3.191	0	1	KGAF	
CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ncnc2c1cnn2-c1ccc(S(C)(=O)=O)cc1	71319019	QNAOVZXVOZZSTA-UHFFFAOYSA-N	500.625	3.302	0	1	KGAF	
CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC2CCC(O)CC2)cn1	71340703	OYSWPIMRDJSCJW-HRTMPFAESA-N	505.610	3.256	0	1	KGAF	
COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc2CC1	72171776	XJBVBERAWLJSDE-FGZHOGPDSA-N	523.103	3.193	0	1	KGAF	
COc1cc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\OCC3(C)CC3)C(=O)Nc3cccc(Cl)c3)CC2)ccc1N	84759599	CUKXJPIKGWWGJY-ZHSDHNBTSA-N	591.134	3.199	0	1	KGAF	
Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cc(F)cc(F)c2)[C@H](NC=O)CC3)c1	88261092	ZPKTZZFUEATCLU-JWQCQUIFSA-N	503.571	3.048	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C	95608243	OBRHZWCYAVPXND-ODIZKYIESA-N	837.028	3.388	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95699984	MYPQCVXZDQHXKL-PBDKAQRYSA-N	574.721	3.452	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95711346	UZJLXWXORSFUFR-DYLHXGEVSA-N	564.726	3.352	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95772678	ZSEYPCRPEDKTKW-GRSOWLQASA-N	697.902	3.399	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)C2=O	95847102	WJSZKGKLGIRMKW-MHPIHPPYSA-N	526.634	3.297	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O	95857330	AKYRYXHTEYSMKV-YTZAWJCFSA-N	611.739	3.229	0	1	KGAF	
CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1	95899065	FWFBMTYWKZBKQZ-HOIFWPIMSA-N	501.020	3.274	0	1	KGAF	
COCCNC(=O)c1ccc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(F)cc2)c1	102643867	DELSTOZRIAZHCD-RXVVDRJESA-N	504.562	3.240	0	1	KGAF	
CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1cc(OC)cc(OC)c1)CC3	105228433	QFNOKLFYRCDPGI-LJQANCHMSA-N	551.644	3.161	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	165665471	FJNMCCLYCQTFEL-WIIGKZCBSA-N	674.861	3.364	0	1	KGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]43)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	169295520	VLSLCAFEPIBHBX-IROFBDHCSA-N	509.594	3.216	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC	169325005	WBHAHKAAUWGEAL-WKXYWZNJSA-N	812.018	3.297	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c3ccccc3)c3ccccn3)C(C)=C1C2(C)C	169363590	AOIBQTURKXOCIP-HMMRFQIXSA-N	854.906	3.131	0	1	KGAF	
C=CCO[C@H](CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCCN=C(N)N)C1=O)c1ccccc1	206914189	OCAFNKSMKXZANE-MPFGFTFXSA-N	556.711	3.126	0	1	KGAF	
COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[nH]c2ccccc12	254078512	QEFOUADVBQEZMG-WAVLGHIOSA-N	706.701	3.476	0	1	KGAF	
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)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O	255201406	CAEARXJBKWWZOC-UMIZYKNOSA-N	929.925	3.450	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1[C@H](OC)[C@@H](OC)[CH][C@H]2[C@H](OC(=O)/C(C)=C\C)[C@@H](C)[C@@H](C)[C@@H](O)[C@@H]3[CH][C@H](OC)[C@@H](OC)[C@@H](OC)[C@H]3[C@H]12	255201798	CCYOVZSNWUUUNW-DXFZAZHMSA-N	608.769	3.365	0	1	KGAF	
COC(OC)C(C)(C)CC[C@@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1	255202271	CKHBOAWNHHSHPN-CDWSZMDUSA-N	694.903	3.228	0	1	KGAF	
C[C@H](N[C@H]1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](N)Cc2ccccn2)CC1	261093157	DVKVPUUOBURZAC-VZZKBVBOSA-N	618.226	3.084	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OCc4ccc(F)cc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293265	KIFSPQUDYRQMKR-ZRNVJYDMSA-N	646.620	3.355	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)[C@@]1(CC3(CCN(C(=O)OC(C)(C)C)CC3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587301264	GPSAVVREZUQKEU-CSEZNYQPSA-N	790.819	3.302	0	1	KGAF	
COc1ccc([C@@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)cc1	587314310	GHZYQHQPJFKDFW-RJSFJIQBSA-N	784.767	3.423	0	1	KGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	587610462	XTNFZHRCNKXWMW-ATIYNZHBSA-N	506.536	3.376	0	1	KGAF	
COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C(N)=O)C(C)C)C2CCCCC2)cc(OC)c1OC	653916057	WBLIBULBXNVHFE-NKKJXINNSA-N	517.667	3.384	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CCCC[C@H]2[C@H]1CCCCCN1	962041911	GWZTYGGRLMEFKM-MJTLBPOFSA-N	546.712	3.296	0	1	KGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3ccc(Br)cc3)(c3ccc(C4OCCO4)s3)N2C(=O)[C@@H]2CCCN12	963217451	GCOGNAOVRCDGAW-DPOKWSEZSA-N	555.454	3.329	0	1	KGAF	
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)CCc1ccccc1)C2	1857591374	BHBJACQYJUTQQR-VWLOTQADSA-N	503.668	3.415	0	1	KGAF	
CC(C)[C@H](CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O	2356313320	WKYNRZGNFRKSLN-DSXDLHAGSA-N	532.740	3.323	0	1	KGAF	
C[C@H]1[C@]2(O[C@H]3C=C4[C@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@@H]5C[C@@H](O)[C@@]4(C)[C@]31O)C[C@H]1CC[C@H]3C4=C[C@H]5O[C@]6(O[C@@](C)(CO)C[C@H]6C)[C@@H](O)[C@@]5(O)[C@@]4(C)[C@@H](O)C[C@H]3[C@@]1(C)C8)O[C@](C)(CO)C[C@@H]2O	2356403222	CMSVQVJAHCFCON-NLEUBCKESA-N	945.204	3.382	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(C)=O)[C@@]5(C)[C@@]6(O)CC[C@]5(O)C(C)=O)C4)C[C@@H]3OC)C[C@@H]2OC)O[C@H](C)[C@@H]1O	2356571194	KYHVIMFXQJIBSR-RSNDXLAGSA-N	855.028	3.007	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCCCN3CCOCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	2356618090	FLPQYJGOFHDAHX-AHKZPQOWSA-N	642.819	3.235	0	1	KGAF	
CO[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@H](C2)[C@@H](O)C[C@@]2(O)[C@@H]4[C@@H](OS(=O)(=O)O)[C@@H](O)[C@@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)[C@H](OC)[C@@H]1O	2356672542	NMRPSKYFDVMQGT-GFCRLZHVSA-N	692.909	3.095	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](CCCCCCCCC(C)C)OC1=O	2356803635	XHHJAKOHAZAXSJ-FSKKPRAWSA-N	754.023	3.014	0	1	KGAF	
CC(C)C=C[C@@H](COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356830339	JGXKQFAUCAZKSE-QWTOOASTSA-N	580.762	3.423	0	1	KGAF	
O=C(NC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1	26148686	QOVZWOLNSYSRRS-JJODDRLSSA-N	710.575	3.353	0	1	KGAF	
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O)OCc1ccccc1	27618682	AHAVBKNGKPWROK-LAEQZNDKSA-N	636.745	3.457	0	1	KGAF	
Brc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2cncnc2)CC1	43170397	GHFLJXVPVDOMRW-UHFFFAOYSA-N	549.477	3.332	0	1	KGAF	
O=S1(=O)Nc2c(cc(F)c(F)c2Nc2ccc(I)cc2F)OC[C@H](O)[C@@H](O)CC12CC2	68267681	FENWEVRRFMFDBS-KBPBESRZSA-N	570.327	3.231	0	1	KGAF	
O=C(Nc1ccccc1)N[C@@H]1C(=O)N(CCN2CCOCC2)c2ccccc2N(CC2CCCCC2)C1=O	72178057	VZSCLGCZQLTGMF-AREMUKBSSA-N	519.646	3.469	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82165484	FFAJRYKYXUGREL-NOZRDPDXSA-N	530.735	3.217	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C	82166394	KSUATJZFUKNQEO-FTBPSBKWSA-N	500.684	3.447	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCC1	95610234	CCRXOGOQFWDYFL-ULZDYEIESA-N	790.012	3.039	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95732244	XVNXZMOLFFKQAU-PBDKAQRYSA-N	532.703	3.489	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)CC1CC1	95855272	ZSESPCMPWYQNLJ-PMAPCBKXSA-N	521.705	3.040	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(F)cc2Cl)CC1	104215704	MMWQOBNLMNKXFJ-NOZRDPDXSA-N	502.034	3.391	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1	104332678	HRHPFXATDULSAX-FTJBHMTQSA-N	538.714	3.390	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	104520259	MBBGKYRUQLOMEP-SLSDLSHTSA-N	558.075	3.327	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104619616	YHVJBCBBRIMJIM-SXOMAYOGSA-N	605.688	3.296	0	1	KGAF	
COC(=O)C[C@@]1(O)[C@](C)(C(=O)c2ccoc2)CC[C@@H]2[C@@]3(C)[C@@H](OC(C)=O)CC(=O)OC(C)(C)[C@@H]3CC(=O)[C@]21C	136416124	OXGWTRSVBLAIAN-CSWCXXNHSA-N	546.613	3.432	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349263	DMTWTSCIJIGXEM-PNCMZHCRSA-N	762.953	3.003	0	1	KGAF	
CCOC(=O)Cn1cc(-c2cnc(NC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1	169326292	JMCSBIXETQDXJH-OAQYLSRUSA-N	573.697	3.440	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3cc(CO)cnc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	169346465	HGLNUSNAKTZJGO-YPAGENCYSA-N	683.850	3.105	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)Oc1ccccc1)CC(=O)O	219193592	FZAVLWDWOZHIBJ-NQKMJEHBSA-N	817.874	3.055	0	1	KGAF	
CCCCC[C@H](O)C[C@H](O)CC(=O)O[C@H](CCCCC)C[C@H](O)CC(=O)O[C@H](CCC[C@H](C)O)C[C@H](O)CC(=O)O	238759014	QIYAHVFPCSLOLV-MTLIHGQOSA-N	592.767	3.391	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O[C@H](OCC(=O)O)[C@H](O)C(=O)O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	257394707	CGACRJSIKAAWCW-WKXNDKNFSA-N	810.931	3.020	0	1	KGAF	endogenous,in-man
COC(=O)C[C@@H]1[C@@]2(C)[C@@]34CC[C@]5(C)[C@H](CC(=O)O[C@H]5c5ccoc5)[C@]35O[C@@](C)(O4)O[C@@]23C[C@@]1(C)[C@@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H]5OC(C)=O	299847239	YPMCZGZXAYJNQF-ZYNBWEHMSA-N	686.707	3.439	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	299876936	GLSRERHLOFBTLW-TWJOJJKGSA-N	525.646	3.012	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN	299882396	PRCOKMCFNFBNQS-OPHFCASCSA-N	550.144	3.265	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(N)c(N)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586908879	KAVGWXMRVOKLHJ-QYUQTYFBSA-N	566.699	3.125	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2coc4c(Br)cc(Br)cc4c2=O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587284773	DUDWVVHDWVSBJG-BXVZVJTPSA-N	748.329	3.269	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2ccccc2F)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294213	MFWOVPGMYKTVPG-ZWQRWEADSA-N	630.621	3.173	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(N4CCCCCC4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587301604	IYBSPEWTIBXLKT-CYMJBIMMSA-N	619.667	3.018	0	1	KGAF	
Cc1c(Nc2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c(=O)n(-c2ccccc2)n1C	587303790	DPJJVBRUQUTWSD-PZDHIELYSA-N	737.762	3.353	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@H](c4ccccc4)Oc4cc(O)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316525	RPCTVVOUZITEHT-CFYGRQDYSA-N	656.640	3.021	0	1	KGAF	
O=C1c2ccc(O)cc2O[C@]2(C(c3ccc(O)cc3)=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc32)[C@H]1c1ccc(F)cc1	587356444	JVBLOTAJTCIFND-VGZYHQPPSA-N	644.604	3.104	0	1	KGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587372581	FKNXDLXXPBTWNY-RFWXGWTQSA-N	503.529	3.023	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1ccc(-c2ccccc2C(=O)O)o1	961953538	SVMQJROCBOQHMZ-ZEZDXWPOSA-N	567.598	3.426	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CCCC[C@@H]2[C@H]1CCCCCN1	962041906	GWZTYGGRLMEFKM-CAHAWPIUSA-N	546.712	3.296	0	1	KGAF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@]2(N1)c1ccccc1OS(=O)(=O)[C@H]2C(=O)Nc1ccc(Cl)cc1	962906476	YGLAFRQPYIZFQY-ZCVJKFOLSA-N	516.934	3.051	0	1	KGAF	
O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2cccc(OCC(=O)N3CCC(O)CC3)c2)N1	963188918	UNRDJLAKEMIQQW-IRLDBZIGSA-N	512.912	3.409	0	1	KGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@](CSc3nc4n[nH]cc4c(=O)n3-c3ccccc3)(c3ccccc3Cl)N2C(=O)[C@@H]2CCCN12	963213859	IEYNKOFAPGDVCA-ZTNZZFSWSA-N	613.103	3.279	0	1	KGAF	
CN(C)c1ccc(C(=O)N2CCc3ccc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cc3C2)cc1	1857539187	LUNKLDKBYYSMBI-LJAQVGFWSA-N	512.654	3.100	0	1	KGAF	
O=C1CC[C@H](N2Cc3c(OCc4ccc(C(=O)N5CCN(c6ccc(F)cc6F)CC5)cc4)cccc3C2=O)C(=O)N1	1911575860	KETBEUWIOVDOEG-SANMLTNESA-N	574.584	3.267	0	1	KGAF	
COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(=O)CCC(=O)c3cc[nH]c3CCc3ccccc3)c(C)cc2c1	2356291167	MVSBBICYKUJMFA-RJHRCYDASA-N	619.667	3.000	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O	2356327909	LFSLYDFQJRLEHP-ZTTXAYQISA-N	672.871	3.481	0	1	KGAF	
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	2356699627	CKWOHVUSCDADFR-POMLREGLSA-N	530.625	3.394	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]2CCCN2C1=O	2356782216	DCVKMHYVPXIXEH-QJVIOTPWSA-N	729.919	3.268	0	1	KGAF	
CC(=C[C@H]1[C@H]2[C@@H](C)[C@@H](O)C[C@@H](O)[C@@]2(C)C=C(C)[C@H]1C(C)=CC[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C(=O)O	2356804731	ZKOFNQJFSBAGJP-SIZHANIQSA-N	566.776	3.446	0	1	KGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356860222	UCVGCHGIKFWAGH-RSSOZHALSA-N	579.778	3.224	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1	61945430	ZITXSJDCJMRQIF-KSMMKXTCSA-N	509.376	3.367	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	755883	MKSMUPYGBMXUHK-FQLXRVMXSA-N	570.690	3.074	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	769626	JVLLYVDNXOJRCJ-HGMMTPDKSA-N	559.461	3.361	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](OC(=O)CC(C)(C)C(=O)NCCN)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C	27709365	OLIOXOHCRQSCND-SUXPEFEVSA-N	725.953	3.408	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)c1cccnc1)C(C)C)C(=O)c1nnc(C(C)(C)C)o1	28755823	YNSPGGSFZIFHOW-SDHOMARFSA-N	588.709	3.494	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12	42805033	IAAHUGSOWYSQSN-BVGCTOFVSA-N	590.666	3.376	0	1	KGAF	
CCCN(C(=O)[C@@H](CC(=O)OC)C(=O)O)C1=C(C)C[C@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O	44086815	VFXQEWYREKOFAU-DHIUTWEWSA-N	534.613	3.221	0	1	KGAF	
CN(C)CCNc1nc(Nc2ccc(CCNc3nc(NCCO)nc(Nc4cccc(N)c4)n3)cc2)nc(Nc2cccc(N)c2)n1	49694521	BCCURZONKXCDEI-UHFFFAOYSA-N	651.784	3.484	0	1	KGAF	
CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)[C@@H](C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N(C)C	49853438	WNPBYOTXURQWEF-MXUAVAHLSA-N	588.749	3.158	0	1	KGAF	
CC(=O)c1cccc(Nc2nc3cc(C(=O)N[C@@H](CC(C)C)C(N)=O)ccc3n2CCCN2CCOCC2)c1	82191139	XQTRGGVCHQWMBX-VWLOTQADSA-N	534.661	3.335	0	1	KGAF	
CC(C)CCO[C@@H]1[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@]1(O)[C@H](O)CC(C)C	85504451	OJQABNNCVWXXLT-MTAKFGEYSA-N	658.697	3.218	0	1	KGAF	biogenic,in-vitro
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@@H]2OC(=O)O[C@H]([C@H]2C)[C@]1(C)O	95545524	OPZVINHADPVRAA-TUOXIWLZSA-N	722.873	3.023	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C	95680516	YFTKZPWGCAXANX-IXFSTUDKSA-N	558.623	3.392	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95717173	SVYILJWPMMKFJF-QJMRKGMQSA-N	533.585	3.256	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95772969	QPGMDEPNDHHUAC-ZRIOWSNCSA-N	691.873	3.337	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95836103	WGJMZZVUHBZMRX-BCQCSXDESA-N	601.747	3.337	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1	96178794	MULWYLFLHDMZRF-OVUDBSIZSA-N	761.965	3.208	0	1	KGAF	
COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)[C@H]2c2ccc(F)c(F)c2)CC1	100844331	KSCNWOYWUOCFLO-XMMPIXPASA-N	568.577	3.149	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1OC	104249252	OZEAJPGSOGXNDS-UPVQGACJSA-N	531.053	3.211	0	1	KGAF	
CCc1cc(-c2noc(-c3ccc(CN(CC)CC)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	115394955	TUJQHFUOUKEZIG-DEOSSOPVSA-N	510.635	3.273	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(C)C	137084690	YDVBUHNKHQLBCZ-JZFZMOLRSA-N	542.765	3.031	0	1	KGAF	
C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1c(=O)[nH]c2cccnc21	143777371	DYOFIXNFEMVOEC-CYBMUJFWSA-N	542.547	3.481	0	1	KGAF	
CCOc1ccc(CC(=O)CNN(C(=O)CC)[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1	206330741	HIZICQRQZNAZQO-LJAQVGFWSA-N	530.669	3.327	0	1	KGAF	
CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CCC(=O)O)C(=O)O	210444034	MRDGTXNCJIRKAP-INIZCTEOSA-N	521.567	3.174	0	1	KGAF	
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]23C[C@@H]1OC3=O	255259442	PLELFXNYDKNZMT-MRYFPQPSSA-N	632.835	3.479	0	1	KGAF	
C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@@H](C)CCCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1	257377410	AKYUFOZFLOQQQL-ADPHPETQSA-N	620.832	3.497	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	299814307	CPBZCNMRRNNNMB-KVFWAJHPSA-N	598.630	3.086	0	1	KGAF	
C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O[C@@H]7O[C@@H](COC(=O)Nc8ccc(F)cc8F)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@@H]4C(=O)C[C@]23C)O[C@]12CC[C@@H](C)CO2	299845519	AYLZBZKYRTUYJO-PBPYNKEUSA-N	910.014	3.156	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](NC(=O)OCc3ccccc3)[C@@H]12)S(=O)(=O)c1ccc(N)cc1	299867846	QOSHRANOOJWZFU-SFOZJUDASA-N	696.823	3.280	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C)OCC	299881156	NMLFTDRCLZDRIZ-WXFUMESZSA-N	526.611	3.395	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21	299886330	WZYCRRAACPBPPX-RNXOBYDBSA-N	618.797	3.469	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(I)cnc(Cl)c4[nH]3)cccc12	586937235	RWZHLCSBOFZHMK-CQSZACIVSA-N	598.854	3.330	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	587180297	MISZRKKQCCMCIN-SNVBAGLBSA-N	576.132	3.051	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cnc(C(F)(F)F)[nH]c-2n1	587181470	ZPRLAVOQPMDXSL-MRVPVSSYSA-N	575.070	3.481	0	1	KGAF	
COc1ccc2c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cn(C(=O)OC(C)(C)C)c2c1	587299690	SMRFTPWIFZITGD-HJSWHDQHSA-N	691.686	3.384	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)[C@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587300404	BRZACYOCXVTIHN-UTDIVMBCSA-N	691.730	3.059	0	1	KGAF	
CC(C)[C@@]1(c2ccc(Cl)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315942	BWMWZMQGPTWRTK-RIDUMFQOSA-N	605.061	3.162	0	1	KGAF	
COCCn1cnc2c1c(=O)n(CC(=O)n1nc(-c3ccccc3C(F)(F)F)cc1OC)c(=O)n2Cc1ccccc1	587862976	NTRHGRIJHPDAFA-UHFFFAOYSA-N	582.539	3.286	0	1	KGAF	
CCc1cc(-c2noc(-c3cc(C4CCCC4)cc(OC)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	653846500	DEFGRJMSJPIXJJ-NRFANRHFSA-N	510.591	3.184	0	1	KGAF	
COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)[C@]1(NCCc3cccc(-c4ccccc4)c31)C(=O)N2	962662843	GDJKNQYYPNQXLQ-RBTNQOKQSA-N	503.624	3.495	0	1	KGAF	
CNC(=O)[C@H]1c2nc(C3CCC(NC(=O)COC)CC3)nc(-c3cc(C)ccc3OC3CC3)c2N[C@H]1C	1772644355	MDJRIPVSVHYSQB-IJZBHVGQSA-N	507.635	3.426	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@H]5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@@H](O)[C@@H](C)O1	1857593637	WDJUZGPOPHTGOT-RLWQIHKCSA-N	764.950	3.247	0	1	KGAF	
C/C(=C/C=C\C=C\[C@H](C)C(=O)O)NC(=O)C[C@@H](O)/C(C)=C\C=C\C=C(C)\C=C\C=C/C=C/CNC(=O)[C@H](CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857609853	QJHRJCZWJZGLQY-BABCGIJDSA-N	742.907	3.055	0	1	KGAF	
C[C@@H](n1nnc(CCN2CCN(c3c(Cl)cccc3Cl)CC2)n1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	1857618751	JNVMRUCEEDRCGC-NSYGIPOTSA-N	578.455	3.363	0	1	KGAF	
CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(OCC5CCOCC5)nc4cn3)nc2)CC1	1857760260	NUBSQZJUAOXTSS-UHFFFAOYSA-N	548.692	3.336	0	1	KGAF	
C=CC(=O)Nc1ccccc1N=c1[nH]c(Nc2ccc(NC(=O)CN3CCOCC3)cc2)ncc1Cl	1857765902	BAVPLHGWFQZVQT-UHFFFAOYSA-N	507.982	3.434	0	1	KGAF	
C[C@H]([C@H]1CCCCCN1C)[C@H]1C=C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C	2356515505	QWRHFFQLESYYNW-CYDLGRLRSA-N	591.830	3.088	0	1	KGAF	
CC(=O)OC[C@@H]1CC(O)(O)[C@H](O)[C@@H](O[C@@H]2C[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]3CC[C@@]45C[C@]4(CC[C@H]5[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@]23C)O1	2356624411	CFWYBPMXRHTUKV-GXGHFECNSA-N	694.903	3.229	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC=CC[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C=C[C@H]1C	2356661278	VRTOYGUQNUQDJB-ATSRFRABSA-N	734.968	3.492	0	1	KGAF	
O=C1N[C@H](Cc2cn([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccccc34)c3ccccc23)C(=O)N[C@@H]1Cc1ccccc1	2356700763	FETKGWYJMCJTFQ-WZUPMXGSSA-N	664.766	3.247	0	1	KGAF	
CC=C(CCNC)C(=O)O[C@@H]1Cc2c(c([C@H](C3=CCNC(N)=C3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@H](N)C=C1	2356874627	YXNVRTOJTPKQJF-FYYMJLLMSA-N	769.896	3.155	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1	95699150	WYPGSQIBOYUSAK-BPYKYCOYSA-N	551.648	3.154	0	3	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1	203459074	CIYXGHOELKRUOP-FICHZOLISA-N	639.790	3.490	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NCc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2	777830	AICHGZJAAAAXTE-HHHXNRCGSA-N	540.668	3.434	0	1	KGAF	
COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCC2CCCCC2)C(C)C)c1	13589577	YILDJMOAQGSSRL-LVXARBLLSA-N	536.691	3.229	0	1	KGAF	
CC(C)CCN(C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccccc1	26571898	WRUVOSYKHXGAQN-QQJNOOCOSA-N	573.756	3.125	0	1	KGAF	
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](O)[C@]4(O)[C@@H]3CC[C@@H]2C1	28958328	NRFWYZBOYUUFJB-CZAOESIRSA-N	502.604	3.325	0	1	KGAF	
CC(C)[C@@H](Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O	64746502	ZUNWVBNRQTWJFD-WQWSHVPRSA-N	552.619	3.103	0	1	KGAF	in-vitro
CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)CCNC(=O)OCc1ccccc1	82199096	JCCLWQJJVVGUCT-ZEQRLZLVSA-N	505.656	3.412	0	1	KGAF	
Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(OCc4ccc(C(C)(C)C)cc4)cc3)O2)c(=O)[nH]c1=O	95575054	CORKIGQVJSMIGJ-VXNXHJTFSA-N	522.602	3.192	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](O)c1cccc2ccccc12)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C	95608836	AOHSIJRTXBZIPX-NBLDUJLVSA-N	762.901	3.094	0	1	KGAF	
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](Oc4ccccc4)[C@@H]21)C3(C)C	95612414	FBJUKXHZSSWCOY-ICYOFYDCSA-N	779.880	3.482	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2	95680879	ISFOGKPYLKSTDN-CEYNDMKZSA-N	501.599	3.417	0	1	KGAF	
CN1C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]21	95893262	POTYIVUJTYUDPC-KAGYGMCKSA-N	561.623	3.458	0	1	KGAF	
Oc1ccc([C@]23Oc4cc(O)cc(O)c4[C@@H](c4c(cc(O)c5c4O[C@H](c4cc(O)cc(O)c4)[C@H](O)C5)O2)[C@@H]3O)cc1	100829255	FCJSPNBYCRWDHZ-VPSYQHLMSA-N	560.511	3.088	0	1	KGAF	endogenous,in-man
C/C=C(\C)C(=O)O[C@H]1C[C@@H](O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=CCOC6=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32	103287071	YTYFSVHHGCVJPM-XTQLVLHZSA-N	570.679	3.443	0	1	KGAF	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O	150567217	QYKFBSMPFHDZBZ-SOBJHFRFSA-N	691.812	3.205	0	1	KGAF	
COc1ccc(C(S[C@H]2[C@@H](n3ccc(N)nc3=O)O[C@H](CO)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	195420000	GZRPHSVPZRZRDD-SATIQFTFSA-N	561.660	3.187	0	1	KGAF	
COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[nH]c2ccccc12	195517033	QEFOUADVBQEZMG-OSWDNXMYSA-N	706.701	3.476	0	1	KGAF	
CCOC(=O)C1=C(CN2CCO[C@H](C)[C@H]2C(=O)O)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br	211057393	JCYVCUQLJYFUFA-DPMMWBKBSA-N	567.437	3.127	0	1	KGAF	
N=C(N)c1ccc(COc2cc(OCc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1	261173104	UGAVUWUFCJWCPD-RQNOJGIXSA-N	514.630	3.412	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C(C)C	299879472	KSUATJZFUKNQEO-TUSQITKMSA-N	500.684	3.447	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c1	299887104	YHILDMDMXCKIAX-NOOIUNMQSA-N	512.647	3.460	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C)c(F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128605	NJUNZBVTXDUORX-LKZKAFSPSA-N	869.830	3.153	0	1	KGAF	
CC(=O)N(c1cccc(Cl)c1)c1nc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cs1	587321960	UFQOCGIZIPIMCR-JQEKMVKZSA-N	697.118	3.432	0	1	KGAF	
COc1ccc([C@@H](O)c2c(C)oc3c([C@H]4CCN(C)C[C@H]4O)c(O)cc(O)c3c2=O)cc1Br	1772627862	NSVMRBGDVJSFBE-OIAISFKWSA-N	520.376	3.145	0	1	KGAF	
CCCCCOC(=O)n1c(=O)ccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c1=O	1857588291	DAEYNRYGQZBPHQ-OEDGJYFXSA-N	643.602	3.305	0	1	KGAF	
COc1ccc(C=Cc2ccc3c(c2)C(=O)N2C[C@H](NC(=O)CC(C)(C)CC(=O)O)C[C@H]2C(=O)N3)cc1	2356300232	MHNUFKZWKIMNFV-XXBNENTESA-N	505.571	3.408	0	1	KGAF	
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@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	2356441739	CPTSQJGFTGGYMW-PKYNSQHQSA-N	764.950	3.469	0	1	KGAF	
CNC(=N)N1C=C[C@]2(CNCCO)C=C[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@]52C1	2356537951	MDIZQOHHMGYTKT-XDGIUYTHSA-N	604.792	3.200	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@H](C)[C@@](C)(CCc3ccoc3)[C@H]3CCC=C(C)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	2356554540	YJFUPLDNQJPTTQ-ZZNKGGOHSA-N	506.636	3.377	0	1	KGAF	
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	2356585123	DQQXKEAREAONMN-MXBOTTGLSA-N	710.854	3.173	0	1	KGAF	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2c[nH]c3ccccc23)cc1	38145176	MNFSSPFFWLCPPS-SBUREZEXSA-N	532.626	3.297	0	3	KGAF	
CCN(CC)C(=O)[C@H]1C[C@@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C	61946969	ZEALECXNLLSYNA-MMOLPGFLSA-N	518.662	3.065	0	3	KGAF	
NC1=[N+](Cc2ccccc2)[C@H](Cc2ccccc2)[C@H]2C(=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)N1	203471354	MJRYZXQGGKXDSB-GKRYNVPLSA-O	533.656	3.467	0	3	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)Sc1cccs1	25991763	KWLQLHIFFCXIEX-MRXIECQHSA-N	710.985	3.284	0	1	KGAF	
COc1ccc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc(-c3ccccn3)s2)c1	26404697	GRPSDYDOEWOXHX-DEOSSOPVSA-N	627.144	3.477	0	1	KGAF	
CC(=O)OC[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@H](C[C@@H](OC(C)=O)C3=CCOC3=O)[C@](C)(CO)CC[C@@H]12	27522959	FTKABJKAMDXZIU-PWGDGVHOSA-N	508.608	3.117	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)[C@H](C)F)NC(=O)[C@H]2CCCCN2C1=O	27559377	IDFCPXHALXHUKZ-ZRKPSVCESA-N	641.785	3.015	0	1	KGAF	
O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(NCCN1CCOCC1)n2Cc1ccccc1	28345646	RJKGHYRGXOIBDA-UHFFFAOYSA-N	523.634	3.446	0	1	KGAF	
CC1(C)OC[C@H](COc2nc(N3CCCCC3)c3nc(OC[C@H]4COC(C)(C)O4)nc(N4CCCCC4)c3n2)O1	28361614	DPZZYNOVUARTFV-PMACEKPBSA-N	558.680	3.461	0	1	KGAF	
CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCCCCc3ccccc3)O[C@@H](C(=O)O)[C@](O)(C(=O)O)[C@]1(C(=O)O)O2	36113511	NQKZCOPOYQXZLY-XGNAIOKPSA-N	608.681	3.154	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)NC(C)(C)C	36191171	ALHNYWQZFSMNCF-NAGJOQLLSA-N	626.843	3.369	0	1	KGAF	
COc1ccc2sc(SC[C@H]3O[C@@H](n4cnc5c(NC6CCCC6)ncnc54)[C@H](O)[C@@H]3O)nc2c1	49019341	UOFDOFHVLICLSM-CIVUBGFFSA-N	514.633	3.211	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)NCC)CC3)cc(-c3ccccc3)n2)CC1	49694512	CSSIJRLCRZWQPJ-MHZLTWQESA-N	650.777	3.145	0	1	KGAF	
CC1(C)O[C@H]2[C@@H](CC(=O)NCCc3c[nH]c4ccccc34)O[C@@H](CNCc3nc4ccccc4[nH]3)[C@H]2O1	49784264	OOGNSULGOLVSNF-GXVHRJHYSA-N	503.603	3.170	0	1	KGAF	
CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)[C@H](C)C(C(=O)N[C@H](C)c2ccccc2)=C(C)N1S(C)(=O)=O	49853465	SDVIJSYVKMOBBP-WFWYVRNUSA-N	594.778	3.164	0	1	KGAF	
CC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)COc1ccccc1	60038825	DFLGYFDYNVMYFL-UIOOFZCWSA-N	508.663	3.124	0	1	KGAF	
COCCCN1C(=O)CO[C@H]2C=CC(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@H]21	64436436	YRPYLNFZCQQUNP-VUSUJWAUSA-N	621.731	3.089	0	1	KGAF	
Cc1ccccc1CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c1c[nH]c2ccccc12	66157005	GXQREPYVKBZJGC-VMPREFPWSA-N	624.742	3.135	0	1	KGAF	in-vitro
CCN(Cc1ccccc1)C(=O)c1cnc(NCCNC(C)=O)nc1-c1cc(OC)c(OC)c(OC)c1	82144989	BBHVAAWRYIOHDC-UHFFFAOYSA-N	507.591	3.380	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82165486	FFAJRYKYXUGREL-ZCYQVOJMSA-N	530.735	3.217	0	1	KGAF	
COc1cc([C@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)[C@@H](CC[n+]2cc[nH]c2)Cc2cc(O)ccc2-4)cc(CCCO)c1O	85568112	IPOQGXKKGSFTAO-IACQZWOGSA-O	603.692	3.452	0	1	KGAF	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95541643	HISBBQBOZDPJJS-BEJOZEBPSA-N	823.948	3.261	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O	95615921	XYNAVBNWRSKIDD-RNBUTDDUSA-N	712.977	3.382	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C	95680515	YFTKZPWGCAXANX-IEGUWTFLSA-N	558.623	3.392	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2CC1=O	95774039	UNUBRXYGYPBDEV-FXZPAHAQSA-N	689.839	3.336	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95823472	CCERUAOHUBIFKB-YPCDYVTLSA-N	621.803	3.327	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	95846696	DCIKUPGCQMUSCO-RHGYRFJNSA-N	555.632	3.329	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95849944	BIWNHCYYAWPRMW-NCXSOUSFSA-N	635.736	3.176	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95850565	MWXRWDOSYLDXOS-KHCICDEESA-N	517.671	3.411	0	1	KGAF	
Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]21	95886049	XDAOMJCUEDECLD-HFLBTKGNSA-N	556.725	3.164	0	1	KGAF	
CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)[n+]([O-])c4cc(Cl)ccc4[n+]3[O-])cc21	102919375	DDMPVAOCUKWLEW-LJQANCHMSA-N	528.953	3.004	0	1	KGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1	104332703	UHFAMWBXMIPQHS-IZZNHLLZSA-N	538.714	3.246	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104358657	OEUIDFOPTQBLAE-DNQXCXABSA-N	543.064	3.058	0	1	KGAF	
CCCCOC(=O)COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2OCC)n1	104944943	QDMFDIXMKLCVTM-LJQANCHMSA-N	537.660	3.021	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)O[C@@H](C)CO)c(F)c3)c2C1=O	142213316	VWMPKOQTHATNKR-RYQLBKOJSA-N	543.596	3.213	0	1	KGAF	
COc1cc(C2=NO[C@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)ccc1O	169323579	CAEODZOYUMBISX-SFHVURJKSA-N	548.556	3.224	0	1	KGAF	
COc1ccc(C2=NO[C@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc1O	169323583	DAOYSRYGYCAFLA-SFHVURJKSA-N	548.556	3.224	0	1	KGAF	
NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2[C@H]2CCNC2)CC1	206948848	GAYRMKRSQCSTHF-HNNXBMFYSA-N	518.519	3.098	0	1	KGAF	
COC(C)(C)[C@@H](OC(C)=O)[C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C	255284047	YEBHGSMKFNGICI-BUTDWOEESA-N	694.903	3.301	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@H](C)c1ccccc1)[C@@H](C)O	261084900	CIZNXIPAQXGUOX-QJNHLSPQSA-N	653.780	3.161	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	299874137	AWPTWHGTNHIRCN-PISWEHOVSA-N	543.064	3.347	0	1	KGAF	
CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(S(N)(=O)=O)cc5[nH]4)c3c2)cc1	586953443	NMEONNAVAJHSNJ-UHFFFAOYSA-N	539.595	3.331	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Br)cc2I)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291599	AFLPIGQJBUNNIV-RNPBDUJBSA-N	727.298	3.004	0	1	KGAF	
COc1cc(Cl)c([C@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1OC	961786043	NGAOGSMBOSKFLN-NLJOTIRTSA-N	552.027	3.138	0	1	KGAF	
CCOC(=O)C[C@@]1(c2cnn(C)c2)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962964747	HDDCCGGZCIYIFD-JKPUKVINSA-N	582.009	3.229	0	1	KGAF	
COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C	963142920	LQUHJCYJINUOAH-AQKDONEWSA-N	511.597	3.157	0	1	KGAF	
CNc1c([C@H]2c3cc(O)ccc3C[C@@H](C(=O)OC)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(=O)n(C)c(=O)n1C	963376990	BYCBVWHEWXOSCT-XTEPFMGCSA-N	596.640	3.270	0	1	KGAF	
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963686011	JSTKRJIQHPZKMN-YTTLQHOZSA-N	711.926	3.161	0	1	KGAF	
CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2OC(C)=O)OC(C)=O)cc1	1772622893	HLBYSPCQRIRMAC-OGCSMFTJSA-N	635.739	3.449	0	1	KGAF	
COC1CN(CCO[C@H]2C=CCCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N(C)C)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)C1	1857592320	QHOWPIWHMJUNNR-LHLKAVBQSA-N	814.446	3.474	0	1	KGAF	
COc1cc(-c2nnnn2S(=O)(=O)c2ccc(Br)s2)ccc1OC[C@](O)(Cn1cncn1)c1ccc(F)cc1F	1857601942	WLKSKYDUAPQGOY-HSZRJFAPSA-N	654.475	3.246	0	1	KGAF	
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COc1cc(C(=O)OC[C@H]2Cc3cc(OC)c(O)c(OC)c3[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O	2356581040	IJMHQVJGUDNULH-UBLNDZARSA-N	942.917	3.036	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](OC(C)=O)[C@H](C)O[C@H](Oc3c(C(C)C)ccc(C)c3O)[C@@H]2OC(=O)C(C)=CC)[C@@H](O)[C@H]1O	2356585500	RQUPIDWROZESMI-QYFSCUDOSA-N	664.745	3.487	0	1	KGAF	
COc1ccc([C@H]2N[C@]3(CCCN(Cc4cccn4C)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1	104155072	UHSSACJROYHOMQ-VIDGLSEISA-N	512.610	3.041	0	3	KGAF	
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)c1	3834123	UEBUXFJINJUMIY-RRPNLBNLSA-N	556.644	3.052	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3ccc(C4=NNC(=O)C[C@@H]4C)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC	14114935	OZUHZRXDNSSAMN-WTOYTKOKSA-N	529.597	3.331	0	1	KGAF	
Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cn1	26250966	TYQULXNTIHTDSG-KRWDZBQOSA-N	511.431	3.343	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)O1)Oc1cccc(I)c1	26574808	QNGXWBYGKWHMHF-GPLNFESSSA-N	602.326	3.046	0	1	KGAF	
CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cccs2)c1=O	28136327	DONUNLOVYIQJNS-PMACEKPBSA-N	528.656	3.330	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)CN(C)C	43153184	SOYOGGAXHRNJSO-UHFFFAOYSA-N	531.386	3.456	0	1	KGAF	
CNC(=O)Cn1cnc2c(I)c(I)c(I)c(I)c21	49756993	TZCPDPTUNGPXEN-UHFFFAOYSA-N	692.802	3.201	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCCC[C@H]3N(Cc3ccc(F)cc3)C1=O)N2	53685054	KMSYAEIZBCDWRW-PKOBYXMFSA-N	548.618	3.123	0	1	KGAF	
CN(C)[C@H]1[C@@H](O)[C@@H](O)[C@H](O[C@]23C=CC=C2c2c4ccc(c2Cl)[C@@H](O)COC(=O)C[C@H](N)c2cc(O)c(c(Cl)c2)O[C@H]43)OC1(C)C	58482438	SGICAIWTPRUYBA-XHXKVFPOSA-N	663.551	3.308	0	1	KGAF	
COc1c(-c2ccc3nc(NS(C)(=O)=O)sc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C	59185692	VQTJHVDHKTWBNP-UHFFFAOYSA-N	500.602	3.480	0	1	KGAF	
C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@@H]2[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@H]6CN(CC(N)=O)CCO6)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21	95562524	FJXNRPFNYBCSEO-XUVSIUCGSA-N	632.883	3.460	0	1	KGAF	
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COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C	95687139	KLLMHBMLZNELKB-LLJLJFOGSA-N	515.582	3.057	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95701290	CZHSEBKISOBDGL-OSWQYVSFSA-N	552.690	3.482	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95850718	BIWNHCYYAWPRMW-URCRQUEMSA-N	635.736	3.176	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95859407	UCZKSCNKTZTGQZ-HHJKRLRDSA-N	623.775	3.098	0	1	KGAF	
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95861236	WFLFJSWGMBRYGM-XMNZWCOLSA-N	566.721	3.107	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1ccncc1)C(=O)c1nc2ccccc2o1	96908171	FCWLNOUVCFBSLM-XPNTWCBSSA-N	546.605	3.058	0	1	KGAF	
COC(=O)[C@@]12C[C@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(O)c1C)C2	101000291	BPOYQJKQFYBKEA-IKIPMSCTSA-N	628.811	3.319	0	1	KGAF	
O=S(=O)(N[C@H]1CC[C@H](NS(=O)(=O)C(F)(F)F)CC1)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F	101311385	CGGOQLAKOPWMIE-OKILXGFUSA-N	579.015	3.341	0	1	KGAF	
O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@@H]4CC[C@@H]3COC4)n2)cc1)Nc1ccnc(Cl)c1	101366773	RCBPKJSWTWFJMU-WOJBJXKFSA-N	522.997	3.435	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	104502837	VNXRVSSLADSTRE-WHHDSKRTSA-N	553.700	3.445	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104607725	NFLGVIVOPDAMAS-SVBPBHIXSA-N	561.635	3.433	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3)CC[C@@H]2CO)c2ccccc21	148468771	DPEWJRCFCONSNS-KUHUBIRLSA-N	505.453	3.463	0	1	KGAF	
CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	169370977	UDRTUFZNVUDRLU-SIMBCKGUSA-N	516.038	3.303	0	1	KGAF	
CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)c1cccc(=O)[nH]1)S(=O)(=O)c1ccc(N)cc1	169702535	REWBOVZADBFYBB-CUBQBAPOSA-N	690.661	3.055	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)c1ccc(=O)[nH]c1)C2	169714296	BLAVMBRSJZQEHW-XGJRVREISA-N	565.736	3.443	0	1	KGAF	
COC(=O)[C@H]1C(C)=NC(=O)N(CC(=O)NCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc(F)c(F)c1	169716219	VSNJJGGZANSWQT-IZZNHLLZSA-N	584.620	3.015	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2C[C@](F)(CN3CCOCC3)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21	205053398	VIAQBLCLYWOLKN-WXVAWEFUSA-N	575.016	3.324	0	1	KGAF	
COC1CCN(c2cccc3c2CCN(C(=O)c2nc4c(s2)CN(C(=N)N)CC4)[C@H]3C(=O)Nc2ccc(C(=O)O)cc2)CC1	210794658	YYRCIMYWCJIDJB-AREMUKBSSA-N	617.732	3.086	0	1	KGAF	
COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@@H]3CO)cc2OC)ccc1O	238733417	LCXGTSCVCJANHX-JUNZQGHYSA-N	584.618	3.115	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@H]6[C@]5(C)CC[C@H]4[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	255202070	CHJQTNXEPROGGR-HPMHBAHRSA-N	736.940	3.131	0	1	KGAF	
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	299813385	HSDQMYOKNFNKMQ-LESKHTKHSA-N	855.116	3.164	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc4c(cc3[nH]2)NC(=O)CC4)NC(=O)OC(C)(C)C)cc1	586932618	CJQOTFXCWVRROZ-IBGZPJMESA-N	583.715	3.475	0	1	KGAF	
C[C@@]1(c2ccc(Cl)cc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283850	FGKCWKJAASIQBS-OQTUKKHTSA-N	605.423	3.118	0	1	KGAF	
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COc1cc2c3c(c1)O[C@@]1([C@@H]4[C@@H]5C(=O)[C@@H]6[C@@H]1[C@]1(Cl)[C@@]4(Cl)C(OC)(OC)[C@@]5(Cl)[C@]61Cl)[C@@H](C2)C3=O	587421712	RELQRGKZUVJPAM-AHPAPRQQSA-N	532.203	3.183	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(cc3c(c2O)[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@](C)(O)[C@@H]3C(=O)OC)C(=O)c2c3c(cc(O)c21)[C@@]1(C)O[C@@H](O3)[C@H](O)[C@@H](N(C)C)[C@H]1O	587471557	TVAOVZZFVGHKDD-DPUBWHQNSA-N	964.027	3.474	0	1	KGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	587869153	CUODTWQNTGCAJO-UHFFFAOYSA-N	524.521	3.266	0	1	KGAF	
CCC(=O)N(C[C@H]1CCCCN1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1	653759935	CPLFVGPHVVDKDM-UWNIGBEWSA-N	784.955	3.157	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1)C(N)=O	653916104	ZEVYEBCZGIJGQO-JTAQYXEDSA-N	503.640	3.138	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)c1cnn(-c2ccccc2Cl)c1	961955983	XFSKHFDROKQPOF-ZBQRRTSWSA-N	572.065	3.481	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1[C@H](CNC(=O)OC(C)(C)C)Cc1ccccn1	962046430	QXZLALRFKUEXKF-DNEFNOKRSA-N	615.731	3.198	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(CCN5CCOCC5)CC4)cc3n2)cc1Br	1857594383	KKSALHJTGILUMK-UHFFFAOYSA-N	530.467	3.235	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CN(C)C(=O)c3nc(C)c(C)nc3C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	1857744617	MJSQMQZWBXTBOP-ONBUHFIZSA-N	633.654	3.448	0	1	KGAF	
C[C@@H](CCCNCCCS(=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]1C[C@H]3O	2356321912	DVMQBKMQYGNHGV-WZCNLIHSSA-N	515.757	3.232	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2cc[nH]c(=N)c2CCC[C@@]1(C)O3	2356362546	GHRNHSKZXDJVHA-LYZGTLIUSA-N	506.555	3.297	0	1	KGAF	
CC[C@@H](C)CCC=CC=C(C)[C@H](O)CC=CC=CC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](COC(=O)C=CC=CCC[C@H](O)CC)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)O[C@]2(OCc3cc(O)cc(O)c32)[C@@H]1O	2356399537	YKYGJTLYLZXNDB-WTDGBPKBSA-N	903.028	3.036	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](O)C[C@@H](O[C@@H]4[C@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@@H]6C[C@@H](OC(C)=O)[C@]6(C)[C@@](O)(C(C)=O)CC[C@@]76O)C5)C[C@@H]4OC)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@@H]1O	2356508969	WQHNOBHMWYBRHE-VZFXTPRPSA-N	955.145	3.119	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@](O)([C@]3(C)CC[C@@H](C(C)(C)O)O3)[C@H]12	2356594442	UKBKOTMGOXIIDA-LSVRDAPXSA-N	696.919	3.222	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5C[C@](C)(C(=O)OC)CC(=O)[C@]5(C)CC[C@@]34C)[C@@]2(C)CO)[C@@H](O)[C@H](O)[C@H]1O	2356639979	KNORILYRRNCUIK-SDPAIYEPSA-N	690.871	3.478	0	1	KGAF	
OC[C@@H]1O[C@H](c2c(O)cc(C=Cc3ccc(O)cc3)c3c2O[C@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	2356655132	YOPYGGKAYWMQAB-PQFJXRPNSA-N	616.619	3.166	0	1	KGAF	
CC(C)=CCNC(=N)NCCC[C@H](NC(=O)CCCc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	2356723676	QNUNSWNHYZFQQQ-NJMTUYGZSA-N	758.917	3.056	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H](O)[C@H](C)O[C@@H]1[C@]1(C)C(=O)C2=NC1=CC1=NC(=CC3=NC(=CC4=NC(=C2)C=C4C)[C@@](C)(OC(C)=O)C3=O)C(C)=C1	2356867536	WSSYAYGHKAICGS-SBOZDEBSSA-N	626.666	3.183	0	1	KGAF	
NC(=O)[C@H]1C[C@]2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)CC(c1ccccc1)c1ccccc1	17307140	SPTUTNRVPUVGLS-GUXZUNJZSA-N	579.657	3.075	0	3	KGAF	
CCN(CC)C(=O)C1=C(C)N(Cc2ccc(C(C)(C)C)cc2)C(=O)[C@H](CC(=O)NCCN2CCOCC2)C1	61923520	ZRSVXDHBBJZVIY-DEOSSOPVSA-N	526.722	3.314	0	3	KGAF	
CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	66148825	VMBIRGFQPJGYHG-FFKBWNOWSA-N	640.785	3.027	0	3	KGAF	
Cc1cc(C)c2c(=O)n(C[C@H](O)CN(Cc3ccccc3)C[C@@H](O)Cn3sc4nc(C)cc(C)c4c3=O)sc2n1	1659367	PHNZSZARZOGBKP-DHIUTWEWSA-N	579.748	3.387	0	1	KGAF	
CCOC(=O)[C@H]1C(C(=O)OC)=C(c2ccc(F)cc2)c2ccc(OC)cc2N1S(=O)(=O)C(F)(F)F	13813522	LOOQTTYPKKVXJT-LJQANCHMSA-N	517.453	3.411	0	1	KGAF	
CC(C)[C@H](NC(=O)Cn1c(-c2cccnc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F	26015158	BRTWNDKWSTYBKB-FQEVSTJZSA-N	531.491	3.326	0	1	KGAF	
Cc1cc2[nH]c(=O)[nH]c2c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@H]21	27197595	OIDYREYLQUGGIX-KHSNGARISA-N	658.752	3.429	0	1	KGAF	
CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NC(C)(C)C(=O)O	28004145	PNIOOYSMYALOCP-XZOQPEGZSA-N	541.693	3.185	0	1	KGAF	
CC(=O)Nc1cccc(-c2ccc(C(=O)N[C@@H](C(=O)N3CCNCC3)c3ccc(OCCCN(C)C)cc3)o2)c1	28396200	HVNFKZCJTVYNTE-MUUNZHRXSA-N	547.656	3.138	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)c4ccc(Br)cc4)nn3)nc2n(CCC)c1=O	28567798	ZSSBREIMYBRUHR-UHFFFAOYSA-N	527.379	3.188	0	1	KGAF	
C[C@H](Cc1ccc(Oc2nonc2S(=O)(=O)c2ccccc2)cc1)NC[C@H](O)c1cc(O)cc(O)c1	28711796	JALNJHGDXYTHLQ-MWTRTKDXSA-N	511.556	3.360	0	1	KGAF	
Oc1ccc(CN2CCCN(Cc3ccc(O)c4ncccc34)CCNCCCNCC2)c2cccnc12	35012332	YOPMGSIGGFDHPL-UHFFFAOYSA-N	514.674	3.471	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3CCO[C@H](C)C3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	45290135	UPQRSQYXPGPCQM-QGZVFWFLSA-N	522.610	3.263	0	1	KGAF	
O=C(CCc1ccc(F)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCCCC1	49832180	AWOIWMQAFLRODW-CONSDPRKSA-N	632.733	3.190	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]3(OC2(C)C)[C@@](C)(O)C[C@H](O)[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1	72174913	LMIPYGWHPWHYTN-XJQORQGESA-N	610.656	3.000	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1	82166609	ZITYRQGGPAGCHM-SVBPBHIXSA-N	520.674	3.254	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	82211638	OFWFAZQBQPCMHX-WPGFFSIVSA-N	511.663	3.402	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O	95783116	DHJSQFVITGVFNQ-JVAFGIKQSA-N	601.125	3.457	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809670	KXHVQXLYWFXFER-YHGPEZAFSA-N	609.749	3.245	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95860929	GFWIMQWOPDKZKD-RLSLOFABSA-N	607.776	3.398	0	1	KGAF	
O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4cnccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1	101506802	AYMVUOQELHPZJV-UXWDXCIHSA-N	568.600	3.308	0	1	KGAF	
C/C=C(\C)[C@H](CCN1CCC2(CC1)C[S@@](=O)c1ccccc12)CN(C)S(=O)(=O)c1cn(C)cn1	103274849	PUBVOKHPVKINPE-XITHTVQLSA-N	504.722	3.168	0	1	KGAF	
C[C@H]1CN(CCC2CCOCC2)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C	114216342	OEFCBJHDGIIIQC-MOPGFXCFSA-N	509.655	3.439	0	1	KGAF	
Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)cccc1N1CCn2c(cc3c2CCCC3)C1=O	116054113	BHOPUNOQKWECPN-UHFFFAOYSA-N	524.629	3.472	0	1	KGAF	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21	118514216	QDSANNKDHYCQQO-DHIUTWEWSA-N	530.046	3.407	0	1	KGAF	
Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)N4C[C@H](C)O[C@H](C)C4)cn3)[C@H](C)C2)c1C	146108757	KIPURWKVNMWUGR-NJYVYQBISA-N	515.662	3.439	0	1	KGAF	
CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cnccc4Cl)ccc2CC3)cc1	147230855	WORRMWGVCVIXGD-UHFFFAOYSA-N	521.986	3.441	0	1	KGAF	
COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCCCOc2ccc([C@@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)cc2OC)c(OC)c1	150553068	IOGZTCPHASLJMX-AIYQPOGASA-N	851.017	3.465	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5cnn(C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C	150606662	YSHQQMXOTOWAPQ-CGLLDYQOSA-N	820.970	3.008	0	1	KGAF	
COC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@@]1(C)CCCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1)[C@H](C3)C2	169294372	DZLDGEWDEICTCW-RUAPLDQQSA-N	572.646	3.484	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	169294870	ABFUBSXBIXOKPU-WDQCWCDWSA-N	911.188	3.483	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3cccc(C4=NNC(=O)C[C@@H]4C)c3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC	169314925	XIYCOQBLMCIMFX-WTOYTKOKSA-N	529.597	3.331	0	1	KGAF	
COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncnc3)COC2)c(F)c1	169710363	SRAVZAAZSZSOJS-CQSZACIVSA-N	512.925	3.099	0	1	KGAF	
CC[C@@H](Cn1nc(C)cc1C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C	200322759	ZFEBFROZYQKAQP-LJXNYGQKSA-N	721.985	3.367	0	1	KGAF	
COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccc(C(F)(F)F)cc4)CC3)nc2c(F)c1OC	210824266	DPHFVTOMUVPNAR-MRXNPFEDSA-N	522.503	3.126	0	1	KGAF	
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	255260620	QDYPTQWAAOGCJD-USGCLNEOSA-N	867.083	3.012	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(N)ncc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586910612	IULIYKZBUVGION-VMWMINAKSA-N	584.758	3.445	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCC[C@H]2c2ccccc2Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286448	QRKPPQTZVWTZAO-MXPPCJDASA-N	611.043	3.256	0	1	KGAF	
CC[C@]1(c2ccc(OCC(C)C)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308432	NXRLZGPGWKBAED-HJSWHDQHSA-N	622.667	3.236	0	1	KGAF	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587660932	KFONKWUAXBHANC-UHFFFAOYSA-N	521.570	3.497	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	587839324	GKAWGHDXZJZVID-XMHCIUCPSA-N	508.413	3.493	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2ccnc(Br)c2)cc1	587940826	PVDONIKPQWWGTP-AOROCKJRSA-N	743.468	3.053	0	1	KGAF	
CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1cn(Cc3ccccc3)c(=O)n(Cc3ccc(F)cc3)c1=O)NCC2	962932550	RCJSHZSGBWERIP-WJOKGBTCSA-N	526.612	3.357	0	1	KGAF	
N=C(N)NS(=O)(=O)c1ccc(Nc2ncnc3ccc(NC(=S)NCc4ccccc4)cc23)cc1	1772570923	PMCDPFBWLZTRFA-UHFFFAOYSA-N	506.617	3.032	0	1	KGAF	
Cc1ccc(CO)cc1N(C)c1nc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)ncc1F	1772645175	CPBPBGYLBWTBJR-UHFFFAOYSA-N	501.584	3.168	0	1	KGAF	
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	2356479114	DGJYXRGKFXEUEM-GVWDITHJSA-N	822.046	3.026	0	1	KGAF	
COC(=O)C[C@@H]1[C@H](C)C(=O)[C@]2(C[C@]3(O)[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@]3(O)O2)[C@H](OC(=O)C(C)C)C1(C)C	2356507120	PHEJEYDERYKGGN-YXSRPCKWSA-N	590.666	3.255	0	1	KGAF	
CCCC(=O)O[C@@H]1C=C[C@]2(C)[C@H](OC(C)=O)CCC(C)=C[C@@H]3OC(=O)[C@H](C)[C@]3(O)[C@H](OC(C)=O)[C@@H]2[C@H]1C	2356525551	SBIJGYIQYCQWIF-UVWBJQASSA-N	520.619	3.423	0	1	KGAF	
CC1=CCc2cc(OS(=O)(=O)O)c3c(c2S(=O)(=O)O)[C@H](O)[C@@](C)(CCCC(C)=CCC1)[C@@H](O)O3	2356786816	BCBFZBVLLOSASF-FDFHNCONSA-N	518.606	3.265	0	1	KGAF	
CC1(C)CC[C@H]([C@]2(C)OC(=O)[C@]34[C@H](O)C=C5[C@H](CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]7O)CC[C@]56C)[C@]3(C)CC[C@H]42)O1	2356808910	ALGDYBGONRDVJC-UQBZHINKSA-N	698.872	3.467	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H](CCc1cc(OCCO)c(O)cc1C1=CCNC(N)=C1)OC(C)=O)[C@H]1CCCCC[C@@H](CO)C1	2356824642	GWUAZEQDBPVDFB-RKXAALHLSA-N	574.715	3.315	0	1	KGAF	
CCOC(=O)[C@H](c1nnnn1-c1ccccc1NC(=O)OC(C)(C)C)N1CCN(c2ccccc2)CC1	205859427	ZHAVWTCRUOKXAT-QFIPXVFZSA-N	507.595	3.436	0	3	KGAF	
Cc1cc(C(C)(C)C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)(C)C)c1	13560663	RTDKCBFGVNJKCZ-UHFFFAOYSA-N	524.714	3.166	0	1	KGAF	
CC(C)[C@@H](NC(=O)Cn1c(-c2cccnc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F	26015151	BRTWNDKWSTYBKB-HXUWFJFHSA-N	531.491	3.326	0	1	KGAF	
COc1ccc(OC[C@H](O)CN2CCN([C@@H](CNC(=O)c3ccccc3OC)c3ccccc3)CC2)cc1	26168133	LTJWHBFHFPCPBT-YWEHKCAJSA-N	519.642	3.232	0	1	KGAF	
CCOC(=O)Cn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc2ccccc21	28530369	PZVVDRYHHWKNGZ-WNJJXGMVSA-N	583.689	3.062	0	1	KGAF	
CNS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1	28979599	LYSXNUYBLRZDFY-YLZCUGDYSA-N	553.087	3.067	0	1	KGAF	
CCNc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)CNC2CCSCC2)cc(N2CCCC2=O)c1	45195591	JKMKQSJNAYENGT-FTJBHMTQSA-N	510.704	3.432	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC[C@H](O)C3)cc(-c3ccccc3)n2)CC1	49746079	IVOQNAUOSVRACT-UIOOFZCWSA-N	609.724	3.144	0	1	KGAF	
COC(=O)c1sccc1S(=O)(=O)N[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1)C(=O)O	70719002	SYVVGDDHDFWQRK-NRFANRHFSA-N	618.711	3.496	0	1	KGAF	
CCN(CC)CCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1/C(=O)Nc2ccc(Cl)cc21	72178290	UYILUSSVEGEAPA-CIMHSGBFSA-N	512.031	3.004	0	1	KGAF	
COc1cc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N[C@@H]2CCCC[C@@H]2C)cc(OC)c1OC	82143410	SQRYYKFLZSWSOV-ABSDTBQOSA-N	511.623	3.180	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC	82235979	QKYZOHCFRDGJIZ-DHIUTWEWSA-N	518.724	3.298	0	1	KGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95731235	HCERARMSZYIAOP-QXVANDADSA-N	502.633	3.319	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95750736	QPGMDEPNDHHUAC-SODQHWRNSA-N	691.873	3.337	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95819407	YVPPWHBSXPUNSW-GGUMNFRJSA-N	557.635	3.358	0	1	KGAF	
C[C@@H](c1ccccc1)N1CCN(CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CC1	103231227	KMMQVUBCGVVCOJ-NRFANRHFSA-N	561.658	3.201	0	1	KGAF	
CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1	104330860	PWSKULLFPNUDJX-OUIFVKKZSA-N	570.781	3.342	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	104357422	SCSDQNBFPZPYJO-ZEQRLZLVSA-N	559.132	3.306	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104373565	FNQYBEYGMASAAD-NSOVKSMOSA-N	607.752	3.390	0	1	KGAF	
NCCCC[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCc1ccccc1F)C(N)=O	105221586	VOBFOZTZBANRSM-QHCPKHFHSA-N	530.604	3.383	0	1	KGAF	
COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(OC)c1	150534362	HXFGVEATFYUEFN-GKYJSIIFSA-N	884.000	3.278	0	1	KGAF	
CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@H](C)c2ccc(CNS(N)(=O)=O)c(F)c2)CC1	169703336	FHVGITBZDXWOSJ-OAHLLOKOSA-N	531.576	3.189	0	1	KGAF	
Cc1cc(CN2CC[C@](C)(O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O	169711471	WCJMNHMPTCQAEU-VWLOTQADSA-N	527.419	3.128	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	238777386	NFJKQANKUCVGAW-WHRPCMNDSA-N	534.701	3.379	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccsc2C(=O)OC)[C@H](C)[C@@H](O)[C@]1(C)O	254015019	BUEOHYVZWMJRNO-RZZFTDMHSA-N	991.321	3.496	0	1	KGAF	
CC(C)(C)OC(=O)C[C@H]1CC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O	254047879	RNGBIRVCMGFLJR-SDHSZQHLSA-N	542.673	3.246	0	1	KGAF	
CC(C)[C@H](C)[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@](C)(C(=O)O)[C@@H]1CC3	255272879	VFUFRGOQLXTACJ-NURJRFGTSA-N	652.866	3.245	0	1	KGAF	
Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccc4c(c3)CC(=O)N4)CC2)cn1	299824455	CCBGXHVMEBIPHT-UHFFFAOYSA-N	616.544	3.044	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](CSC(Cl)=C(Cl)Cl)C(=O)N[C@H]1[C@@H](SC2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O	299865558	NVUCYDCFEGWGKS-UMCQMYNOSA-N	610.022	3.446	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21	299877882	IAMGHHWAHBPUMU-FWDBPZADSA-N	675.893	3.447	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(=O)c4ccc(Br)cc4-c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281504	HHBROZJJECMIHL-UKQQNAQYSA-N	703.494	3.417	0	1	KGAF	
COc1cccc(COc2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc2OC)c1	587306167	ITDWTEUFYHNMGC-FBYUKEOBSA-N	688.682	3.233	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCC[C@@H]2CCc2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314353	XMTUMKXIDUOSRK-SQFDBNOESA-N	604.652	3.068	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C	587725918	SVLSIBYDXJYEID-QPKSBXMGSA-N	633.465	3.027	0	1	KGAF	
CCC(=O)NCCCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1	653808734	HPZNBAUGMBRUCO-GDLZYMKVSA-N	643.789	3.235	0	1	KGAF	
COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12	962698214	GHLVUYXMABHSPC-XGRCMKMKSA-N	504.477	3.459	0	1	KGAF	
Cc1ccc([C@]2(C[C@@H](C(=O)O)N3CCN(C)CC3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1	963150690	RXTURYNLZSVZBG-PBDKAQRYSA-N	544.674	3.032	0	1	KGAF	
CC(=O)Oc1ccc([C@]2(c3cccc(C(F)(F)F)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963204132	LIBVTTIGKORFCO-MCEYFSPLSA-N	524.499	3.404	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@]2(C=COC(=O)[C@H]2C)N1C(C)=O	963327952	BSLVMCRIYCVZSA-OEZACGQPSA-N	679.704	3.392	0	1	KGAF	
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccc(N3CCC3)cc1)C2	1857584918	SPJNYMODMZVWLC-SANMLTNESA-N	530.694	3.306	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C2=C(C)[C@H](O)C[C@@](C(C)(C)O)([C@H](OC(C)=O)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(C)=O)C2(C)C	2356333268	OZIMPKBLWPXMGY-BKEGHYLASA-N	692.799	3.265	0	1	KGAF	
COC(=O)C1=C2[C@]3([C@H]4C[C@H]5[C@@H](CC[C@H](C)N53)[C@]2(OC(C)=O)C4)[C@@H]2CC[C@H](O)[C@H](OC)[C@H]2[C@@H]1C(=O)Oc1ccccc1	2356440231	SPFNGNCLOZYRQT-GYXFPOSBSA-N	565.663	3.041	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H]([C@H](Cc1ccccc1)C[C@@H]2C)[C@@]31CN(C(=N)NC)C=C[C@H]1CNC	2356440367	ZCLYZVBOVHZNKP-QZMJNLAPSA-N	536.717	3.249	0	1	KGAF	
CC(=O)[C@H]1CC[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@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	2356593114	XGTSZCYGNZQCIQ-JFMPRCHMSA-N	620.824	3.361	0	1	KGAF	
CC[C@H](C)C(=O)O[C@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O[C@@H]5C[C@H](OC)[C@@H](O[C@@H]6C[C@H](OC)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]7O)[C@H](C)O6)[C@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C	2356677525	SEURIFABLRPTLY-BYEMLLHXSA-N	959.177	3.446	0	1	KGAF	
O=C1OC[C@@H]2O[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O)[C@H](O)[C@@H]2OC(=O)[C@@H]2[C@@H]1[C@@H](c1ccc(O)cc1)[C@H]2c1ccc(O)cc1	2356695381	FJUGWGGYGGSGCO-KPGUOOQDSA-N	724.671	3.390	0	1	KGAF	
COC(=O)[C@@]12CC[C@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1C[C@](C)(C(=O)O)CC2	2356700962	OARKDIFOKKKSTO-USBQVDIWSA-N	809.003	3.063	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](NC(C)=O)[C@H](C)CC)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O	2356845506	OFOXVNWTUKUNBI-PHNATIRBSA-N	608.780	3.292	0	1	KGAF	
CNCC[C@H](CC=Cc1ccccc1)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@H](O)[C@H]1O)Cc1cc[nH]c1	2356855378	RCQUNQULPORIOC-UZGWYJCMSA-N	796.874	3.012	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)OCc2cnnn2CCCC1=O	61945730	BDQCUWSGKZTQJJ-OHUGHZGNSA-N	508.623	3.120	0	3	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(F)cc4)cc3)[C@@H](CC(C)C)C2=O)nn1	72136257	NBGNGKTZSJBTLH-MHZLTWQESA-N	573.691	3.294	0	3	KGAF	
CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	104212149	QMOMFTIZCFDQJH-BIYCLXHCSA-N	591.753	3.188	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	755950	UJYWMIKBDGKEOK-VQFWCGETSA-N	560.695	3.188	0	1	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21	758286	IBIFYNMVCXWTIX-DEOSSOPVSA-N	508.619	3.443	0	1	KGAF	
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)NCCc1c[nH]cn1	15956673	SFBRIYGBUOEWSA-YRVOZJNESA-N	539.673	3.224	0	1	KGAF	biogenic
CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)OCCc1ccccc1	26285226	MMHYUAMKDIYFDY-FRXPANAUSA-N	707.825	3.386	0	1	KGAF	
O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1cscn1)N1CCC(CCF)CC1	36093429	QETNVWCEGLMMRQ-OFVILXPXSA-N	561.705	3.171	0	1	KGAF	
CCN(CC)C(=O)CC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nccs1	42989882	REJHQVOMKVPZKD-FPOVZHCZSA-N	502.637	3.410	0	1	KGAF	
CN1CCN(c2nc(Nc3ccc(CCNc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)nc(Nc3cccc(N)c3)n2)CC1	49680296	MZTXWKQOHBXKFH-UHFFFAOYSA-N	663.795	3.262	0	1	KGAF	
COC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)cc1	49867112	ZETHWWBQKDKSDJ-BVAGGSTKSA-N	532.597	3.008	0	1	KGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1	82214402	KVHOITMOQPKGSV-ACAIPYGJSA-N	501.624	3.273	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccoc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O	83924247	HQLOFLBDTWVMDC-KHXMAWECSA-N	671.839	3.180	0	1	KGAF	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](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]12)C3(C)C	95545518	SFEMPLKMQDVJNF-JIDDSTRKSA-N	801.883	3.308	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCCCC1)CC31CN(C(=O)c2ccncc2)C1	95665197	HGIDVOZYXIBGRF-XMMPIXPASA-N	502.615	3.432	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95821348	WRYDICZJHGTFEJ-LJKQEARRSA-N	569.659	3.258	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4cnccn4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95834974	YYKVEMQVZHUPPE-XHNVNVPESA-N	562.627	3.122	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95845968	QVGBRGZSFUIHFN-CSODHUTKSA-N	530.588	3.166	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccncc4)O[C@@H](CO)[C@H]2O3)cc1	95901386	ROVUQPAUMQSBIT-RESCMLIYSA-N	518.570	3.435	0	1	KGAF	
CN(C)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4[C@H]5CC[C@H]4COC5)n3)cc2)cc1	101366743	KQTPOBJEQGKVLE-ZEQRLZLVSA-N	530.633	3.453	0	1	KGAF	
Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(OCCc3c[nH]nc3C(F)(F)F)c2c1=O	115626088	AAVVVJIXVHOAIA-UHFFFAOYSA-N	500.481	3.196	0	1	KGAF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)NCCCOCCOCCOCNC(=O)C2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1	150363799	XZGPLQDAIFWZGA-UHFFFAOYSA-N	869.841	3.243	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC	150529083	NBDSKAAWEUMTEM-VYTPXDELSA-N	921.065	3.257	0	1	KGAF	
O=C(NCc1nc(Br)cs1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1	168424174	HCGJMCYOQULBPA-WOUAJJJCSA-N	507.498	3.342	0	1	KGAF	
Cc1ccc2c(ccn2C[C@@H]2C/C=C\[C@H](c3ccc(O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1	169350588	KDEFIBQAYWZDCJ-ROYMRVASSA-N	671.795	3.402	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2ccccn2)C(=O)N[C@@H](Cc2cccs2)C(=O)NCc2ccc(CN)cc2)cc1	206147428	DOEHDNHECCZREA-WDYNHAJCSA-N	585.730	3.386	0	1	KGAF	
CC(C)N(CC(=O)NC[C@H]1CN(c2ccc(C(F)(F)F)cc2)CCO1)S(=O)(=O)c1ccc(F)cc1	209397333	BPKDWFGRTCABEJ-FQEVSTJZSA-N	517.545	3.265	0	1	KGAF	
CC(=O)Oc1ccc(-c2cc(=O)c3c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)cc3o2)cc1OC(C)=O	238753217	UAGCFULCHQXFRT-UHFFFAOYSA-N	512.423	3.087	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	299818570	WPCFURQHDKJTAG-GIAFYXKPSA-N	846.035	3.493	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(S(C)(=O)=O)cc4[nH]3)c2)cc1	586952506	HOXQSKKFRYVISP-QXMHVHEDSA-N	611.702	3.264	0	1	KGAF	
COC(=O)c1cc(Br)c2[nH]c(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nc2c1	587127705	AHUMQHIEIMAYEW-SYKYGTKKSA-N	974.745	3.254	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)ccnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205247	OGHIVTOIEDJZEM-FMISHOMQSA-N	546.628	3.288	0	1	KGAF	
CCOc1ccc2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(Cl)nc2c1	587293044	ZXBCENCMNQJYMY-PMZIPTTOSA-N	652.052	3.238	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1ccc(F)cc1	587294960	VSUPMFRDEIXNMK-BGQHGEOJSA-N	676.646	3.364	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCN(Cc4ccccc4)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300326	ATHDTOXCBNSIBG-HLFLDCRVSA-N	653.684	3.202	0	1	KGAF	
CCOC(=O)CCC[C@@]1(c2ccc(Cl)nc2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961957169	ZFLVUDHHQCDHMH-KWHBQZNLSA-N	607.107	3.404	0	1	KGAF	
CN1CC[C@H]2CN(C(=O)Cn3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC[C@H]21	1772577343	XHANOFHEGSBJFY-HNAYVOBHSA-N	600.030	3.235	0	1	KGAF	
N=c1cc(C(F)(F)F)c(-c2cc(C3(S(=O)(=O)c4ccccc4)CC3)nc(N3CCOCC3)n2)c[nH]1	1857641762	BZQORGLFNJKNSD-UHFFFAOYSA-N	505.522	3.270	0	1	KGAF	
CC(C)[C@@H](NC(=O)Cc1c(Cl)cccc1Cl)C(=O)N1CC=C[C@@H]1C(=O)NCc1ccc(C(=N)N)s1	1857651620	MMWKNNJFQJAFDL-WIYYLYMNSA-N	536.485	3.106	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OC(C)=O)C[C@]3(C)C4=CC[C@]5(C)[C@@H]6[C@H](O)C[C@H](C(C)C)[C@@]6(COC(C)=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@H]3C2(C)C)[C@@H](O)[C@H](O)[C@H]1O	2356346238	MIOBGTKJTCKTTC-FCXHOLHMSA-N	778.977	3.446	0	1	KGAF	
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@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1O	2356414089	FUSZINQYRKOTIV-JBSUOLMYSA-N	520.707	3.118	0	1	KGAF	
CC(=O)OC(C)(C)[C@@H]1O[C@@]23O[C@H]1CC[C@@H]2[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC=C4[C@@]1(C)[C@H]3O	2356494850	UXFGCQAPZOJGMS-MTMYZEMMSA-N	646.818	3.366	0	1	KGAF	
CCCCC[C@@H]1CCCC[C@@]1(O)[C@H]1O[C@H](Oc2cc(C(=O)O)cc3cc(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O	2356564568	UIADUSSFKKAAOF-MQTHVNAFSA-N	560.640	3.443	0	1	KGAF	
CNC[C@H](O)CC[C@H](CC[C@H](C)O)[C@H](C[C@H](OC(=O)[C@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2C[C@H](CCO)CO3)CCNCC1)OC(C)=O	2356769197	YIDQFTLNTLGMAN-DXDGZJNYSA-N	774.009	3.448	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@H](CO)CC1=CN[C](N)C=C1	2356838345	JPSVACCJCYMLHN-WZPUHGRKSA-N	603.648	3.425	0	1	KGAF	
CNC(=N)N[C@](CCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1)(CCN1C=CNC1)Cc1ccc(O)cc1	2356855735	RSRZXLYWVDRMEE-SSEXGKCCSA-N	551.688	3.187	0	1	KGAF	
COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(C)=O)[C@]1(O)C(C)(C)[C@H](OC(=O)c3ccccc3)CC[C@]21C	2356863786	VIMNAWNGSPQUIP-LICDEGENSA-N	540.609	3.414	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2CC(C)C)cc1	755943	HOFRFADFAXFZEK-VPUSJEBWSA-N	536.673	3.311	0	1	KGAF	
CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2C)cc1	777295	CPQXQYPNLFNWIL-BERHBOFZSA-N	520.674	3.289	0	1	KGAF	
O=C(NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1F	26469172	XRTHLCDFABNCKP-QFIPXVFZSA-N	598.653	3.093	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1	27328363	YVQGWXFRALVDJS-FTJBHMTQSA-N	530.625	3.336	0	1	KGAF	
CCn1c2c(c(=O)n3ncc(C(=O)N4CCN(c5ccccc5)CC4)c13)CN(Cc1ccc(OC)cc1)CC2	34871679	GDUJKQNKJHANMV-UHFFFAOYSA-N	526.641	3.045	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3)c(O)c2n(CCC)c1=O	42835118	REAPVGFCEFRXCU-UHFFFAOYSA-N	559.667	3.407	0	1	KGAF	
Nc1nc2c(ncn2COCCO[P@@](=O)(Oc2ccccc2)N2CCC[C@H]2C(=O)OCc2ccccc2)c(=O)[nH]1	43068251	UATFGVGRTQBXAA-ASUBPHTKSA-N	568.527	3.087	0	1	KGAF	
CN1CCN(c2cc(N3CCCOC3=O)c3nc(-c4ncc(Cc5ccc(F)cc5)s4)c(O)c(=O)n3c2)CC1	58591598	DQYQGIDRVWVIQW-UHFFFAOYSA-N	550.616	3.352	0	1	KGAF	
Cc1cccc(NC(=O)N[C@@H]2C(=O)N(CCC(C)C)c3ccccc3N(CCN3CCOCC3)C2=O)c1	72176091	DIQKQJAUAHLTTO-RUZDIDTESA-N	507.635	3.243	0	1	KGAF	
COc1ccc(CCCC(=O)N[C@H]2CCN(c3nc(NC[C@H](C)O)c4cc(OC)c(OC)cc4n3)C2)cc1	82119205	QMJWGUIKVIADOX-ICSRJNTNSA-N	523.634	3.166	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC	82166111	RMHPQQFMDSHVSM-BJKOFHAPSA-N	518.724	3.298	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)C1CCCCC1	95702225	KQLIECALNJASHC-YRNRMSPPSA-N	517.486	3.256	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O	95772009	GOLGPKZUGFBYOC-CGQTXMLISA-N	560.651	3.344	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)C2=O	95848523	CPYXYTCZTVJBQA-MHPIHPPYSA-N	556.685	3.444	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1	95889173	HFOVSJWDXYDBKJ-PWWKTKHKSA-N	507.587	3.131	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](OC)[C@]1(C)O	96904375	WUKUOTWHJDYYPS-ILDVOIEWSA-N	777.050	3.209	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1	103258354	POKJOCMEXOIRCT-IZLXSDGUSA-N	557.695	3.481	0	1	KGAF	
COc1cc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc(OC)c1OC	104478701	YFXMPZCKMZZKLI-IZZNHLLZSA-N	575.662	3.287	0	1	KGAF	
Cc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)OCCOCCN3CCNCC3)co2)cc1	104945578	RSRDKTHSRJWULM-SANMLTNESA-N	552.697	3.147	0	1	KGAF	
CCCCOC(=O)[C@@H](Cc1cc2ccnc(N)c2cc1Cl)N1CC[C@H](NS(=O)(=O)c2cnc(N3CCCC3)s2)C1=O	142553354	VIMRVAKOLBCXBX-FCHUYYIVSA-N	621.185	3.361	0	1	KGAF	
N[C@@H]1C[C@@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149157244	UQVNDLXCWMYEIP-RCJXISAISA-N	548.619	3.025	0	1	KGAF	
CC(C)C[C@H](C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(N)=O)C(C)C	169348900	VOSUPDOPDSAAPZ-HLNBIENKSA-N	582.742	3.068	0	1	KGAF	
Nc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(N)c4)s3)s2)c1	169698220	UJZPMMLDTXZDLZ-UHFFFAOYSA-N	522.660	3.482	0	1	KGAF	
COCCOC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@@H](C)N	196235649	BJSKBZUMYQBSOQ-MWYPUCQRSA-N	597.831	3.237	0	1	KGAF	in-vitro
CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(C)=O)/C=C3\C[C@@](C)(C(=O)[C@@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C	238749108	BAMOWEPNOWRITR-QPCQXMDDSA-N	683.795	3.390	0	1	KGAF	
O=C1N[C@@H](Cc2cccc(F)c2)C(=O)N2[C@H]1C[C@@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6cccc(F)c6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21	238761804	LKFXJJREUYVLMF-SXRKUWKVSA-N	700.746	3.328	0	1	KGAF	
C[C@H]1O[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[C@@H](O)[C@@H]1O	257495939	NQOMDNMTNVQXRR-CIOHODODSA-N	504.664	3.485	0	1	KGAF	endogenous,in-man
CC(C)[C@@H]1C(=O)N2CCC[C@]2(O)[C@@H]2O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@@H]4N(C)C3)(C(C)C)CN21	261170643	SXABZWSEWJTRJP-JWZNDALFSA-N	626.596	3.276	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2SC)C1	299878493	JDZFHZDWAYDAMD-QWFCFKBJSA-N	506.669	3.329	0	1	KGAF	
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](C)CO)cc1	584904836	RLIQDSPMEVUJOV-CFPFVMHBSA-N	613.755	3.087	0	1	KGAF	in-vitro
Nc1nccc2nc(CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12	587223027	LSSJWBWHNXESEP-KAYWLYCHSA-N	591.672	3.422	0	1	KGAF	
CC1=C(CCN2CCC(c3noc4cc(F)ccc34)CC2)C(=O)N2CCC[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]2N1	587293021	JLTFZVWCVVNJCO-QSAUSYKESA-N	842.874	3.010	0	1	KGAF	
Cc1ccsc1[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587319637	XHZZFNDDCAFRAU-UMHLLZFGSA-N	618.660	3.210	0	1	KGAF	
COc1ccc([C@@]2(c3c(N)sc4c3CCCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587320581	QAVINGBSKRSWPA-ULLSWLITSA-N	703.766	3.371	0	1	KGAF	
CCOC(=O)CCOCCCOCCc1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1	587568468	MCECOLFWECZMFO-UHFFFAOYSA-N	551.688	3.482	0	1	KGAF	
Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O	587744719	SOMIHKVWDPLMOY-IGVCVVJESA-N	772.713	3.251	0	1	KGAF	
C[C@@]1(c2cc(I)ccc2N)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963669944	WOODDZYKWOAYCV-FXSPECFOSA-N	571.415	3.250	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@](CC2OCCO2)(c2cc(F)cc(F)c2)N1	963686385	KABPMCLMHBGBIK-QEMZJVQQSA-N	538.547	3.003	0	1	KGAF	
CCOC(=O)C1=C(CN2CCS(=O)CC2)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br	1772605542	MUZLRNIRKDVCIS-GOSISDBHSA-N	541.468	3.017	0	1	KGAF	
CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC4CCOCC4)cc3OCCO)nc2N1C1CCCC1	1857542885	MVYFNZROIDKPOZ-JOCHJYFZSA-N	556.639	3.143	0	1	KGAF	
COCCNC(=O)C[C@@H]1c2nc(NC(=O)c3cccs3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	2356309920	YTVAFYADYJWRSY-BXVDYULQSA-N	507.678	3.025	0	1	KGAF	
CC=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(=O)C[C@H](C)O)C(=C1C)C2(C)C	2356374256	RGIOWJFHWLDTRO-KEIPIOIISA-N	875.965	3.139	0	1	KGAF	
CC[C@H](O)[C@H](C)[C@H](O)[C@H](O)C[C@H](C)CCC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C=C[C@@H]1C	2356633262	SBGNYXQODXFQJL-DBQHQILVSA-N	556.737	3.200	0	1	KGAF	
Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H]([C@](O)(CO)OC(=O)[C@H](C(=O)O)[C@H](CCO)NC3CCCC3)[C@H](O)[C@H]2O)c1	2356833486	KGPSKYQNEPIIMK-SVMNRWNZSA-N	897.931	3.263	0	1	KGAF	
Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H](COC(=O)[C@@H](O)C(=O)O)[C@H](O)[C@H]2O)c1	2356859978	UAFDQTVKZPXWIO-KGTGXPSKSA-N	726.691	3.044	0	1	KGAF	
COc1cccc([C@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)[C@H]2COc3ccccc3O2)c1	930879	ASXFMHLHOUIKCO-VSGBNLITSA-N	537.657	3.186	0	3	KGAF	
COc1cc(N2CCC(O)CC2)ccc1Nc1nnc(Cl)c(Nc2ccccc2S(C)(=O)=O)n1	61958560	IZNKIHNKRGJMPR-UHFFFAOYSA-N	505.000	3.385	0	3	KGAF	
CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	788271	ZCMGLPPFESANPQ-RRPNLBNLSA-N	593.700	3.313	0	1	KGAF	
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)NC(C)(C)C)C2)cc(OC)c1OC	14243293	SOMBNBNRGKHTPF-HXUWFJFHSA-N	603.669	3.230	0	1	KGAF	
N[C@H](Cc1cc(I)c(Oc2ccc(O)c(C=O)c2)c(I)c1)C(=O)O	27624593	AUDCVADYFGNJFH-CYBMUJFWSA-N	553.090	3.161	0	1	KGAF	
COC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2	28100992	UKZQSSUNRDMWKJ-UGSBDYSCSA-N	691.800	3.028	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCc1ccccc1	28220481	AOGYJTPQNKQETC-KCHLEUMXSA-N	635.762	3.453	0	1	KGAF	
CN(C)Cc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)c3ccc4c(Cl)c[nH]c4c3)C2=O)c(F)c1	29130715	SHPMWTMYZBWWNK-HXUWFJFHSA-N	531.013	3.292	0	1	KGAF	
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)(O)[C@H](N)c1ccccc1)C(=O)O	29210443	YMIFJBDRVZYAMT-UWCPCEDSSA-N	510.527	3.390	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C	29410984	FWJIXHPEYRBPID-KKAKYAENSA-N	649.789	3.084	0	1	KGAF	
COC(=O)c1ccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1	29412594	ZMJUWFXCWLDAKQ-KMKAFXEASA-N	662.761	3.145	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C	95680631	QRICJNQKSXKMBF-QINHECLXSA-N	564.652	3.453	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H]1C	95686859	FGZVYTDOFXFLTK-YTZAWJCFSA-N	530.597	3.449	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2cc(Br)ccc2S1(=O)=O	95713138	JFTFUGYXYUGKGK-VWKPWSFCSA-N	541.464	3.048	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)C	95820222	STGWCSQNSTYFHE-VKIDHGPPSA-N	506.647	3.070	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1	95832526	BWKAZYYAMLSJGW-ISTJGCCRSA-N	597.720	3.260	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95849794	IYGBQUVMLPQVEK-UMEGOILYSA-N	538.645	3.436	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95850750	LKJDRHKGWARNGG-AYSMAOOMSA-N	513.595	3.024	0	1	KGAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1	95865285	VGQFQZNWVHFZFM-CLCZQPDDSA-N	516.550	3.328	0	1	KGAF	
CC(C)[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCC(C)(C)C	96901404	NMTBBFYQVQYIIU-NAAPQPHVSA-N	672.676	3.272	0	1	KGAF	
O=C(NCCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccncc1	103247733	YHAZCVRVOCZZDF-UHFFFAOYSA-N	525.716	3.382	0	1	KGAF	
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CN(C(=O)OCC3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103261848	UMVVPWCKXOKAFV-RPMIOKOLSA-N	610.674	3.022	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCOc1ccccc1)C(=O)c1ccccc1	104487143	IEMYFJIFUOISLK-KAYWLYCHSA-N	515.610	3.140	0	1	KGAF	
COc1cc([C@H]2Oc3c(OC)cc(C[C@H]4C(=O)OC[C@@H]4[C@@H](O)c4ccc(O)c(OC)c4)cc3[C@@H]2CO)ccc1O	140041400	FCLKDXNKOUAJBA-VGVYUKJGSA-N	552.576	3.399	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)nc3c2C(=O)N(C[C@@H]2CCCN2)CC(C)(C)O3)cc1F	142178313	SBCWNJCEPABEHP-SLFFLAALSA-N	567.666	3.157	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@](C)(CCCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCC1	150521505	FASHBEYWMWPUMG-DMMFMOCHSA-N	912.054	3.167	0	1	KGAF	
N=C(N)NCCCc1[nH]c(=O)n([C@H](CC2CCCCC2)C(=O)N2CCC3(C=Cc4ccccc43)CC2)c1O	169721788	RGFMYADRXLLTKD-XMMPIXPASA-N	520.678	3.396	0	1	KGAF	
COCCNC(=O)c1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)[C@H]2C(=O)Nc1ccc(C(=O)O)cc1	224064989	HHRDHMWATFLYMC-KJBIALHLSA-N	630.061	3.168	0	1	KGAF	
CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](NC(=O)CC[C@H](NC)C(=O)O)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O	238735876	FPLBRCJNODNRQZ-DWIYFWKCSA-N	639.812	3.038	0	1	KGAF	
C[C@H](N[C@H]1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](N)Cc2cccnc2)CC1	253681513	BBEOTSQQEUXWMQ-VZZKBVBOSA-N	618.226	3.084	0	1	KGAF	
CCc1c2c(nc3ccc(N4CCC[C@@H]4N4CCC[C@H]4OC(N)=O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	253780707	LTTNCJQRXVHOGU-HEHLMWRFSA-N	573.650	3.086	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O	299848312	LWBFDADHSVYUPS-MJJBJGHZSA-N	738.956	3.242	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cncc(Cl)c4[nH]3)cccc12	586936241	OSHLEDRLBJKHDO-KRWDZBQOSA-N	515.043	3.113	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	587231104	MMOVBDQNZGAKBY-UHFFFAOYSA-N	745.811	3.056	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(Cl)c(Cl)cnc2[nH]1	587231892	XGBPVZAKDJMKAD-UHFFFAOYSA-N	683.627	3.465	0	1	KGAF	
Cc1cccn2cc(COc3ccc([C@H]4Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)cc3)nc12	587301795	KHONOEFKRVNTQC-COBYIGCBSA-N	682.682	3.172	0	1	KGAF	
CCCCc1nc2cccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2o1	587302690	FYBNPASYWUWDMQ-GZFCLSPJSA-N	633.650	3.295	0	1	KGAF	
CCc1cc(=O)oc2cc(C)cc(O[C@H](C)[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12	587316831	SNNFTCGAKCNHBY-FJJHFZAXSA-N	690.698	3.099	0	1	KGAF	
Cc1ccc2c(C)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)oc2c1	587317019	SUQLLYOOHMWSNB-JIZRIQEDSA-N	590.581	3.000	0	1	KGAF	
COc1cc2c(cc1OC)[C@@H](C1=COc3ccccc3[C@]13Oc1cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O4)OCC2	587318015	YEIRWNJUINMPNY-NZYKMDRMSA-N	754.741	3.399	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccccc2OCc2cnc(Cl)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318358	IEXGFXPNNBIZEL-QYTFUOJBSA-N	670.092	3.326	0	1	KGAF	
COc1ccc([C@@]2(c3ccccc3CN3CCN(C)CC3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1	961949096	IJYKRCOJGBRYBO-YLJLHNITSA-N	675.830	3.426	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nc(=N)nc(N6CCCC6)[nH]5)CC4)cc3n2)cc1Cl	1857577995	QEQNMZJAPVUZQR-UHFFFAOYSA-N	536.040	3.196	0	1	KGAF	
O=C1CCc2cc(S(=O)(=O)Nc3ccc([C@@]4(O)CSC(=S)N4Cc4cccnc4)cc3)ccc2N1	1857751381	SIMFXOGXJHOGDJ-DEOSSOPVSA-N	526.665	3.446	0	1	KGAF	
COc1c(N2CCN(Cc3cn(CCN4C(=O)C(=O)c5cc(C)ccc54)nn3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	1857752898	BSAAWWZDOYHSSQ-LJQANCHMSA-N	643.676	3.022	0	1	KGAF	
CNCN[C@](O)(CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](C=C(Cc4ccncc4)C4(CCCC4)[C@H]3CCCCCC13CCCC3)C(=O)O2)C(=O)N[C@H](O)C(=O)O)C(=O)O	2356292798	JGOPEDJVDMFVCO-RSXQAVCBSA-N	811.999	3.118	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)O[C@H]([C@H](C)CCCC[C@H](C)O)C[C@H](O)[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	2356323584	CBHIZUMFCYMQFI-QVGCUVKGSA-N	532.722	3.477	0	1	KGAF	
COC(C)(C)[C@@H](OC(C)=O)[C@@H]1C[C@@H](C)[C@@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@]35CC[C@]21C	2356485918	YEBHGSMKFNGICI-IDLQQRMQSA-N	694.903	3.301	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H](O)[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@]4(C)CC[C@@]34C[C@@]43CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@@H]1O	2356583880	LMXZSKHOEAQAHJ-OKOJMOBSSA-N	636.867	3.288	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C3CCC3)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@@H](C)[C@H]1O	2356745007	WERKQOIVVJQNCA-UOPDHZHMSA-N	743.976	3.061	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@H]2CCO)cc(OC)c1O	2356837728	LMMCNMUFVXJCSR-BTNPKARUSA-N	627.779	3.404	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)[C@@H](CO)CC1=CN[C](N)C=C1	2356838343	JPSVACCJCYMLHN-TXOQEIFLSA-N	603.648	3.425	0	1	KGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1	4381803	QUXKAONCUPSQLZ-SONWIMMPSA-N	505.640	3.323	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1	16042850	QYDXVBGVULNLOC-AREMUKBSSA-N	522.671	3.227	0	1	KGAF	biogenic
COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCCCN4CCN(C)CC4)cc32)cc1	22467190	VXMIBTWOHLDYJO-LJAQVGFWSA-N	563.743	3.057	0	1	KGAF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCN1C(=O)c2cccc3cccc(c23)C1=O)[P@@H](=O)O	26675010	PAIPYMZPLVGLDI-KKUQBAQOSA-N	592.633	3.097	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccccc1Cl	27099111	OPACFFJINGAWIU-HKBOAZHASA-N	619.106	3.428	0	1	KGAF	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](Nc4cc[n+](COCC(Cl)(Cl)Cl)cc4C(=O)O)[C@H]3SC2)s1	27524766	CENQXJWKAKRXHA-CZUORRHYSA-O	627.961	3.003	0	1	KGAF	
C[C@H](N[C@@H]1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](N)Cc2cccnc2)CC1	28349652	BBEOTSQQEUXWMQ-DIMJWAADSA-N	618.226	3.084	0	1	KGAF	
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC(CCO)CC2)C1	29345688	HEZVLCOQNCEDHI-UQBPGWFLSA-N	524.687	3.283	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3ccc4cc(Cl)ccc4n3)sc2C1	49767323	NBYHGOPTYAMMNR-XWFZLUIHSA-N	555.104	3.118	0	1	KGAF	
C[C@@H]1NC(=O)CCCCCCCNC(=O)C[C@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O	49867680	QYIZNMBPMUCHKC-GCCWUPBUSA-N	545.684	3.418	0	1	KGAF	
CCOC(=O)[C@](NC(=O)c1ccccc1)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)C(F)(F)F	73351239	AOCZIGJIXLUOCB-MHZLTWQESA-N	592.546	3.232	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cc(Cl)ccc4OC)C3)nc(NC[C@H](C)O)c2cc1OC	82119127	XOSPKFBEOZUMBC-HOCLYGCPSA-N	515.998	3.110	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1	82165077	MDNDTMZECMTERH-CLJLJLNGSA-N	536.673	3.022	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2ccccc2OCc2ccccc2)C1	82199870	OAEKRAZKZICONW-KYPHJKQUSA-N	507.631	3.402	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)C(=O)c2ccncc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95753080	ODNWKNHKBXENDA-CAFXQFFASA-N	656.806	3.184	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95835268	GLNHPLWVCHUFHB-MIRXNBLZSA-N	592.653	3.094	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)CC1CCCCC1	95861858	ICTRKSOOJQUIHO-UXWDXCIHSA-N	544.737	3.080	0	1	KGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCC4CC4)O[C@@H]2CO3)cc1	95892867	IGRBOWQNYYEHHT-QQKQFIJSSA-N	507.587	3.244	0	1	KGAF	
CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCn5cnnc5C4)CC3)n2)CC1	100628656	DESXXRVFAOVNTC-SZPZYZBQSA-N	603.753	3.039	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(N)=O)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)N(C(=O)Nc1ccccc1C)c1ccco1	103286040	WISRUCBKHFSEIT-ZKIPJTNTSA-N	572.659	3.293	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)C1	104480797	NKRUCKMBOPCGBS-GSDHBNRESA-N	580.682	3.225	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](O)[C@@H](O)C[C@@H](C)[C@@]13OC2(C)C	137373299	RXJGROXJMCLPSB-SEBQRWHCSA-N	552.620	3.315	0	1	KGAF	
Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@@H](O)C1	147480431	RAHGUIKCLOWKQC-UTKZUKDTSA-N	533.054	3.001	0	1	KGAF	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC12C[C@@H]3C[C@H](CC(CNC(=O)[C@@H](N)Cc4ccc(O)cc4)(C3)C1)C2)C(=O)O	150548407	LKWCNTPKRBURFF-PBKMXACNSA-N	664.869	3.405	0	1	KGAF	
CC(C)[C@H]1C(=O)N2CCC[C@@]2(O)[C@@H]2O[C@@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@@H]4N(C)C3)(C(C)C)CN12	169370580	SXABZWSEWJTRJP-KLPFWLPXSA-N	626.596	3.276	0	1	KGAF	
C[C@H](CC(=O)CC(C)(C)O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(O)CC3=CC[C@]12C	169650520	QOBLNULJOJPLNH-MWTKHQHPSA-N	620.824	3.466	0	1	KGAF	
CO[C@H]1/C=C/C=C(\C)C(=O)Nc2cc(O)c(N)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O	195407167	OLZVLNRBIKBPIX-NQOPFANISA-N	547.649	3.141	0	1	KGAF	
O=C(Nc1csc(-c2nncn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CC[C@H](O)C2)cn1	219018242	OYQMZDDDXIGQFI-INIZCTEOSA-N	503.592	3.018	0	1	KGAF	
CC[C@H](C)C[C@@H](C(=O)N[C@H]1C(=O)N[C@H]([C@H](O)c2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C	238763162	LXADJSSMLIATRP-QEEUFPDTSA-N	564.727	3.260	0	1	KGAF	
CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H]1O	255263594	RVLZXAPHPWBNFL-MCYATKMZSA-N	738.956	3.242	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	261105805	HKPDMGNOFMSZFO-DLETXTHXSA-N	776.980	3.439	0	1	KGAF	
C[C@H](C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	261525256	XEANNUUZOVZDTG-NXCJKWPNSA-N	724.033	3.119	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	263638297	TVUQUDJOLFMOKT-HFLBTKGNSA-N	534.701	3.379	0	1	KGAF	
COC[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12	584905406	MQUOXGJRURBMAU-NSOVKSMOSA-N	554.647	3.237	0	1	KGAF	in-vitro
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)ccc2OC(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289784	PFRMDUMLOQISPD-RNPBDUJBSA-N	667.408	3.001	0	1	KGAF	
CCCOc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(OCCC)c1	587307014	IBFTUMAESLKCLI-LMQCMXTLSA-N	652.693	3.389	0	1	KGAF	
CN1[C@H](C(=O)Nc2ccc(O)cn2)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O	587530741	HFEXPPKHZFHIQK-VPUSJEBWSA-N	519.579	3.168	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)c1c(C)cc(C)c(C=O)c1C	962044166	MBYNSNRSPZARQL-HPSLPFNASA-N	541.648	3.379	0	1	KGAF	
CN1C(=O)C[C@@H]2CN[C@](CO)([C@]3(O)CC[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5C(=O)C[C@@]43C)c3cccc1c32	963021362	GPUYKUSMKNBTMP-WBQQGNAPSA-N	536.713	3.241	0	1	KGAF	
COC(=O)C[C@@]1(c2c(C)nn(C)c2C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963415352	MDFPQZCZMMIEBJ-RBISFHTESA-N	500.555	3.477	0	1	KGAF	
CC(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@H](CO[P@@](=O)(N[C@H](C(=O)OCc2ccccc2)C(C)C)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1857540952	AGOXXGJTMBXOOK-RBFNFBPASA-N	692.655	3.204	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)O)n1cc2c3c(c(C)cc(O)c3c1=O)[C@@]1(OC)[C@H]3C(=O)c4c(C)cc(O)c5c4[C@](COC5=O)([C@H]3OC(C)=O)[C@H]1C2=O	1911578684	AFDHJWXGYOVNBW-IQLHXSQNSA-N	659.644	3.222	0	1	KGAF	
COC(=O)C[C@H]1[C@@]2(C)C3=C(C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC3)[C@H]3C(=O)[C@H](OC(C)=O)[C@]1(C)C[C@@]32O	2356333858	XHFDKRUZXVKRBV-IRPBTPGJSA-N	524.566	3.372	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@H](O)[C@@H]3O)O[C@H](Cc3ccccc3)[C@@H]21	2356355540	GCOZCFJZSAYZOZ-SZKYOLKVSA-N	823.852	3.206	0	1	KGAF	
CO[C@@H]1[C@@H](O[C@@H]2[C@H](O)CO[C@H](O[C@@H]3C[C@H]4CC(=O)[C@@]5(O)O[C@@H](C[C@@H]5C)C(C)(C)[C@H](C=CC=CC(C)C)OC(=O)C[C@@H](O4)[C@@H]3C)[C@@H]2OC)O[C@@H](C)[C@@H](OC)[C@H]1OC	2356428780	XHNNUQSFYPLOKK-LTFLELLQSA-N	798.964	3.255	0	1	KGAF	
C[C@H]1C[C@H]([C@@H](O)C(C)(C)O)OC2=C1[C@@]1(C)CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O	2356434881	IIHICYGHKVCENW-LNPYISCVSA-N	620.824	3.025	0	1	KGAF	
CC[C@H](O)C[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@@H](C[C@]3(O)OC[C@H](C)C[C@@H]3C=CCCC[C@](C)(O)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)C=CC(=O)O1)O2	2356465514	XFBIZERUVLEOBM-MLPKJNMSSA-N	726.945	3.408	0	1	KGAF	
CC1=CC[C@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	2356598208	IUYCNXIIKHNHTO-KKVUQAFOSA-N	750.967	3.377	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)C(C)=O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O	2356640758	PKYCKHLMHMYUBV-SWZFSNPTSA-N	758.902	3.112	0	1	KGAF	
CO[C@@H]1[C@H](CO)O[C@H](O[C@@H]2CC3=C4[C@H](O)[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C=C[C@H](C)C(C)C)[C@@H](NC(C)=O)[C@@H]1O	2356807122	WDYVSHTYOLMIMV-RCWGPJLTSA-N	663.893	3.089	0	1	KGAF	
CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(C)CC3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21	12482411	FWYJYEMGESFUGT-LXFBAYGMSA-N	503.599	3.498	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2	768147	FKSBKQRXJZMLLV-YTMVLYRLSA-N	591.705	3.450	0	1	KGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1	4381469	BQMAFMWHVIIXHX-OYUWMTPXSA-N	502.611	3.144	0	1	KGAF	
CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccccc1	14880920	WRUVOSYKHXGAQN-GKRYNVPLSA-N	573.756	3.125	0	1	KGAF	in-vivo
CCCc1cc(=O)n(CCN2C(=O)c3ccccc3C2=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	26173305	PKGZJJXRAFKTJO-UHFFFAOYSA-N	561.602	3.154	0	1	KGAF	
CCOC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1	26496568	CYYCLXFCRSKMHA-PKTNWEFCSA-N	599.769	3.213	0	1	KGAF	
CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCN(C(=O)c2ccccc2)CC1	26661024	PJSSGYOORDRLIP-WUFINQPMSA-N	604.752	3.202	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1	34689251	UDBRERAFHAOQBV-RYCFVGSHSA-N	714.691	3.044	0	1	KGAF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NC[C@H](O)c1ccccc1	34803183	ZTHSETGUYKRPPC-FCEKVYKBSA-N	559.663	3.474	0	1	KGAF	
COC(=O)[C@H](N)Cc1cc(I)c(OCCc2ccc(O)cc2)c(I)c1	43649768	XMVIFVXBZMTDNR-MRXNPFEDSA-N	567.161	3.266	0	1	KGAF	
O[C@@](CN1CCN(CCCOc2ccc(Br)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	49695007	YXYUGBKXJGNEMZ-DEOSSOPVSA-N	536.421	3.293	0	1	KGAF	
O=C(NCc1ccc(F)cc1)c1nc2c(OCc3ccc(F)cc3)cc(N3CCOCC3)cn2c(=O)c1O	64539817	SNMMNXQZLGJXCJ-UHFFFAOYSA-N	522.508	3.024	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@@H]5O[C@H](CO)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1	72173459	CVZPSIFDUBZSLU-FBMLPHPISA-N	607.612	3.254	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCC(C)(C)N(C)C	82084363	SASQISXLGXVJFL-SFHVURJKSA-N	513.085	3.272	0	1	KGAF	
C[C@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1	82218574	OCXPJVSFNMVJGG-WDDWZANVSA-N	502.611	3.491	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC	82235238	WVQPWYJQWLGLKQ-ZTCOLXNVSA-N	518.724	3.236	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1	82235417	HALQNRRZCJWAJS-UIOOFZCWSA-N	506.647	3.090	0	1	KGAF	
CC[C@@H]1C=CC(=O)O[C@@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)C(C)C)C1)OP(=O)(O)O	83923022	LOAKADZNOAGFPM-AXMGCLEHSA-N	599.658	3.230	0	1	KGAF	in-vitro
CN(C)[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)N(C)C)C(N)=O	95551743	TVXJUQNXYQCJCP-ZSDKEGLESA-N	814.044	3.496	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C(C)C)C(=O)c1nc2ccccc2o1	96908160	RCDRJAKFDMEFFG-DYXWJJEUSA-N	511.600	3.005	0	1	KGAF	
COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc([S@@](C)=O)c(-c2cnn3ccccc23)n1	96937806	WALUXXPDOYDGOU-URRZWZKOSA-N	505.604	3.337	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C2)c1	104628547	ZLDKDGIVPOQEHN-YFXPIYGVSA-N	579.694	3.402	0	1	KGAF	
O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(C(=O)O)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1	148165403	RMZDAGHOCQMLFF-DIPILFDCSA-N	572.965	3.490	0	1	KGAF	
CCC(=O)O[C@@H]1[C@@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)C[C@]24O[C@@]2(C)O[C@@]5(CC[C@@]6(C)[C@H](c7ccoc7)OC(=O)C[C@H]6[C@@]15O2)[C@@]41COC(=O)C[C@@H]31	169660059	UPPRIKHWSRZCRT-NWEQNSCISA-N	684.691	3.193	0	1	KGAF	
CC(C)(C)CCN1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@H]2CCCCCC[C@@H]21	169686379	CBAWUMZXSRNJMP-CUWPLCDZSA-N	552.719	3.183	0	1	KGAF	
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](CC[C@@H]6[C@H]5CC[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@@H](O)[C@H]1O	254025888	WDJUZGPOPHTGOT-NSHXVULHSA-N	764.950	3.247	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)CCc4ccc(F)cc4)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	299887702	ZHCORRFLLXWVBJ-IFMALSPDSA-N	550.635	3.194	0	1	KGAF	
Cc1cc(Br)c2c(c1N)C(=O)c1ccccc1[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287240	SCYZMNIMOFWCNX-UCUTVBBFSA-N	732.536	3.037	0	1	KGAF	
CCOc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C(C)C	587308948	VLNJOGSXFGCUFX-NSBDNBHFSA-N	608.640	3.159	0	1	KGAF	
CCN(CC)c1ccc(-c2nn(C(=O)Cn3c(O)nc4ccccc4c3=O)c(=O)c3ccccc23)c(O)c1	587667094	GSJZBZDAPDCSHM-UHFFFAOYSA-N	511.538	3.371	0	1	KGAF	
COc1ccc(Cl)cc1C(=O)N1CC[C@H](C(=O)NCC(=O)COc2c(F)c(F)cc(F)c2F)C1	621477663	SLWPRWSXSCAQDF-NSHDSACASA-N	502.848	3.131	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)c(N3CCSCC3)nc12	962978078	RDALLAXNTPCJPI-KXBFYZLASA-N	506.962	3.176	0	1	KGAF	
Cc1cccc(N2CCC([C@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)CC2)n1	963685892	IYVJRIIONUELIM-NSVAZKTRSA-N	514.626	3.461	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O	1857742317	LWBFDADHSVYUPS-ZIPVMCOZSA-N	738.956	3.242	0	1	KGAF	
C[C@@H]1CC[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(=C2[C@@H]1C)C=C[C@H]1[C@]3(C)CC[C@H]2C(C)(C)[C@@H](O)[C@H](O)C[C@]21C	2356419215	KGDLSCYYZVWTEV-WQSUDLPASA-N	632.835	3.239	0	1	KGAF	
CC(C)=C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C	2356564988	KQDRBMHUHNJNGK-RLSCHJSCSA-N	634.851	3.090	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H]([C@H](C)CC)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356645698	ATHPWFKIPWYJNV-NEUFLQLGSA-N	500.684	3.183	0	1	KGAF	
CCCC[C@@H](O)C[C@@H](CCCCCCCCCCC(=O)c1c(O)cc(O)cc1O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356655324	AUIAPTZZCKLELT-QKLHLCAWSA-N	586.719	3.013	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O	2356800148	PSONGBSQTWWKPY-QDUZEWIRSA-N	915.190	3.074	0	1	KGAF	
CCN[C@H](CCC1=C[C](N)NC=C1)COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O	2356853232	MJXCHGKQGMKVAE-SAAGUUQJSA-N	655.813	3.255	0	1	KGAF	
CC(C)[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1	73333122	OSKJLCWBHYNNSU-AREMUKBSSA-N	534.642	3.180	0	3	KGAF	
COC(=O)[C@H](C(C)C)N(Cc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccccc1Br	96019980	ZUAJORAKATUVRF-NRFANRHFSA-N	521.437	3.477	0	3	KGAF	
CCOC(=O)C[C@H](SC(=O)c1ccccc1)C(=O)NCCNC(=O)[C@H](CC(=O)OCC)SC(=O)c1ccccc1	25988970	OJYYQSCFGDOVGH-VXKWHMMOSA-N	588.704	3.010	0	1	KGAF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC[C@@H](O)c1ccccc1	27405602	ZTHSETGUYKRPPC-UPRLRBBYSA-N	559.663	3.474	0	1	KGAF	
C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1)C(C)(C)C	29129777	UFZXYWAJIIVQMJ-SXXWGMINSA-N	614.615	3.029	0	1	KGAF	
COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](C)N1CCC([C@@H](C)N(C)[C@@H](C)C(=O)O)=C[C@H](Cc2ccccc2)C1)C(C)C)C(C)C	36139687	CFBIDGRJQSJSBP-ITRSJCCFSA-N	600.801	3.114	0	1	KGAF	
O[C@](CN1CCN(Cc2cc(F)ccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F	40564876	OKFSREZRWYUKLU-JOCHJYFZSA-N	510.358	3.164	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C/C=C\[C@H](OCCC4=CCOC4=O)[C@@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)/C=C(\C)CCO)CC1	44351094	OYYWQQXSIYGSJF-PDFGEDBZSA-N	642.742	3.195	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@@H]4CC(c5ccc(Cl)c(Cl)c5)=NO4)CC3)c(F)c2)C(=O)O1	49784858	OYOHJIKDJGEOAD-UUOWRZLLSA-N	578.428	3.436	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1CC[C@@H]2CCC[C@@H]21)C(=O)N[C@@H](CC(C)C)C(=O)O	95543757	UJSOJPDHNUFLSP-YZMLKLOASA-N	783.024	3.387	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1OC)[C@@H](C)CO2	95689034	PWYLLXJABFYBFY-BVFVYWQFSA-N	513.635	3.286	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2	95856432	XJBAVDDPGMDHPR-DPOKWSEZSA-N	585.683	3.476	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95861653	QIAXFYSMNZCFQH-CZBREUMFSA-N	554.688	3.048	0	1	KGAF	
CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO	95898983	NYUANTAUILYKHE-FVJLSDCUSA-N	503.562	3.456	0	1	KGAF	
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NC(=O)C(F)(F)F)ccc3N2)c(O)c2cccnc21	101085937	KNEKSMVWWZOOIM-UHFFFAOYSA-N	523.493	3.210	0	1	KGAF	
O=C(c1nn([C@@H]2CCCN(CCC3CCOCC3)C2)c2c1CS(=O)(=O)c1c(Cl)cccc1-2)N1CCOCC1	112941513	AVYIJPUHWYOVRO-HXUWFJFHSA-N	563.120	3.417	0	1	KGAF	
Cc1c(N2CCN(Cc3ccncc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	116976961	KUMJRRWQBZQTQI-MHZLTWQESA-N	546.622	3.062	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169357448	SUUYNWYNPXURTO-BRKAOKFASA-N	870.868	3.155	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)NC4CC4)c(F)c3)c2C1=O	205301719	GASNUIWRFKOYPM-HNNXBMFYSA-N	512.586	3.425	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)nc3c2C(=O)N(C2CCOCC2)CC(C)(C)O3)cc1	225314770	PVFLWHXVCLJAAH-SZPZYZBQSA-N	550.660	3.445	0	1	KGAF	
CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)/C=C/c1cn(C)cn1)C[C@@H]1C(C)=CC[C@@H](C(C)C)[C@@H]1/C=C\2CO[C@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O	255281250	XOPYFXBZMVTEJF-MUWSKXJGSA-N	656.773	3.244	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C)OCC	299881160	NMTIXDSEHJLWER-YPAWHYETSA-N	504.605	3.342	0	1	KGAF	
C[C@H](c1ccc(Cl)cc1)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287008	UKRXFIMXWOOUGO-BZLRHBTOSA-N	599.032	3.112	0	1	KGAF	
Cc1ccc(C)c(-n2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587298058	LWZSGMASURTJLS-HJSWHDQHSA-N	615.635	3.045	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H]1c1ccccc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587301875	RVBWSAQUGFNITM-UTDIVMBCSA-N	691.730	3.407	0	1	KGAF	
CCc1c([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2ccccc12	587314880	JUTAXICGRVUPJG-UMHLLZFGSA-N	604.608	3.120	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc3c(c1)OCCOCCOCCOCCOCCO3)O2	587410127	VHPKTMAWVQPFKN-MHZLTWQESA-N	501.576	3.295	0	1	KGAF	
COc1cc2c3c(c1)O[C@@]1(c4sc(Cl)cc4S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1)[C@@H](C2)C3=O	587452846	PVFOKTYBCNOYQI-MXMTWJBOSA-N	531.999	3.089	0	1	KGAF	
CCOC(=O)[C@H](c1ccccc1)n1cccc1[C@@H]1c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961778348	CJNUGASPFHVHKC-MCEBTLFFSA-N	608.695	3.422	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1ccc(I)c(F)c1F	961789225	RPVNOJFEEYZMKY-WRALFONMSA-N	619.406	3.350	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(CC1OCCO1)c1ccccc1Br	961949271	IWVWIRXQVWRONH-NCZODNFJSA-N	622.516	3.147	0	1	KGAF	
COc1cc2c(cc1OC)[C@]1([C@@H]3CC[C@@H](C3)[C@@H]1CN1CCN(C)CC1)N(C(=O)c1ccccc1N)CC2	963150652	GKBDBAPYRCWWLI-MEFHDVTHSA-N	504.675	3.473	0	1	KGAF	
COC(=O)c1ccc([C@]2(c3ccccc3)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)o1	963686905	MHBULGKTWCUSNT-AKOVUPKNSA-N	540.572	3.390	0	1	KGAF	
COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)C[C@@H]4C)cccc23)n1	1772610955	UAKGPERAUAMZPO-DLBZAZTESA-N	503.611	3.074	0	1	KGAF	
Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@H]5CC[C@H]4CN(c4ncc(C(N)=O)cn4)C5)cn3)n2)s1	1772615955	HIASLYCIGRSCQP-ROUUACIJSA-N	547.670	3.404	0	1	KGAF	
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)NCCCC(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	1772636854	FZIJMXXXLSQHHX-FJNGLOQESA-N	836.073	3.418	0	1	KGAF	
O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCNCCNCCCN=c1c2c([nH]c3ccccc13)CCCC2	1857576594	KVFYASGAAUBFSE-UHFFFAOYSA-N	557.695	3.078	0	1	KGAF	
CCCNS(=O)(=O)Nc1ncnc(OCCOc2cc(OC)ccc2Cl)c1-c1ncc(SC)cn1	1857584524	TYLZGSIGPRVNQJ-UHFFFAOYSA-N	541.055	3.432	0	1	KGAF	
CCCc1c(-c2nc(-c3ccc([C@H](O)CN4CCN[C@@H](C(=O)O)C4)cc3)no2)noc1-c1ccccc1	1857600458	WPAXHVDZIROVIQ-FGZHOGPDSA-N	503.559	3.403	0	1	KGAF	
CS(=O)(=O)N1CC[C@@]2(C1)C(=O)N(Cc1nc3cc(Br)ccc3n1CCCCO)c1ccccc12	1857762662	NWCJFFVVKMNHIE-DEOSSOPVSA-N	547.475	3.021	0	1	KGAF	
Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2c[nH]nc12	1911576961	LIPVCPUZWNTQHV-SAIUNTKASA-N	763.904	3.059	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC2CCCCC2)C=C[C@@H]1CNC	2356374012	MAZCBFJCYYJMOK-ALKQYORMSA-N	514.711	3.483	0	1	KGAF	
CSc1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC(=O)N4CC[C@H](O)C4)[C@H](O)CC[C@H]3[C@@]2(C)CO)c1	2356381886	FCYCHHPRDNBMRN-HTFGJLGHSA-N	520.692	3.495	0	1	KGAF	
CC(=O)OC[C@]1(O)C[C@H](C=CC(C)=CC[C@@H]2O[C@H](C)[C@H](NC(=O)C=C[C@H](C)OC(C)=O)C[C@@H]2C)O[C@@H](CC(=O)O)C1	2356427752	LPVOFIPXGVBXKO-JWDXFNOUSA-N	579.687	3.002	0	1	KGAF	
CC(C)(O)[C@H]1[C@H](O)C[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6OCCO)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	2356432160	QWJFFNXSWQZKKL-UVGZLWFFSA-N	682.936	3.004	0	1	KGAF	
CC1(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(CO)CC[C@@]3(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]21C	2356460469	WFBRNEFMHKPSKX-LRTIPGSOSA-N	634.851	3.465	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(COC(=O)c3ccccn3)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@]23C[C@H]1C(C)(C)O3	2356598264	LBABJNNECHAMDZ-SUCSFPPGSA-N	595.645	3.282	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O	2356674028	ZSGIZQTTWRMUOQ-CSYRFQJUSA-N	795.020	3.135	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)OC	2356760701	FMCRXKIUGCXQQC-YEYZDPOBSA-N	583.682	3.367	0	1	KGAF	
COc1ccc(-c2oc3c(c2CC(=O)NCc2nc(=N)[nH][nH]2)C(=O)[C@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@@H](C)C3)cc1	2356766889	GTCGDOBZECSPTR-GNDSEDMPSA-N	622.034	3.404	0	1	KGAF	
CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@]34CO[C@](C)(C(=O)[C@@]2(O)C[C@H]1C)[C@H]3[C@H]1[C@@H](C[C@H]4OC(C)=O)C1(C)C	2356867516	WSLFSVKKVVFSHV-LIRHUVIQSA-N	554.636	3.113	0	1	KGAF	
O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)c1ccccc1	198921833	PFSWZWWGXHNJNV-UPVQGACJSA-N	513.566	3.292	0	3	KGAF	
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	8035510	UIFFUZWRFRDZJC-YJIDEWGGSA-N	548.633	3.480	0	1	KGAF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CSC(=S)N1CCOCC1	15957644	GVJYNXLQQZAUPX-OQVUQACRSA-N	505.702	3.348	0	1	KGAF	biogenic
CCCCc1nn(C[C@@H](OCC(=O)O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1	26266040	PUWFRFYBPKHEID-AREMUKBSSA-N	555.639	3.219	0	1	KGAF	
O=C(CCN1CCCC[C@H]1CO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCC[C@@H]3CO)ccc1-2	26642922	BNVMSUQCMMPETM-PSWAGMNNSA-N	548.684	3.249	0	1	KGAF	
CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCc1ccccc1	26654317	ABSAGCAPYLJBOD-YJIPECKFSA-N	581.820	3.047	0	1	KGAF	
CC(C)(C)OC(=O)NCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1	27641312	SKOOWXKYRWAFOE-UHFFFAOYSA-N	519.090	3.339	0	1	KGAF	
CCC[C@]1(O)CCO[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)C1	28013390	BAFUJFOZQTUAIK-TYKILGCBSA-N	576.756	3.141	0	1	KGAF	
CC(=O)Oc1ccc(COP(=O)(COCCOn2cnc3c(N)ncnc32)OCc2ccc(OC(C)=O)cc2)cc1	28767607	NPLPGSFVRSTYLG-UHFFFAOYSA-N	585.510	3.289	0	1	KGAF	
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccccc2)N2CCN(C)CC2)CC1	33504554	JVEDYEAHCZWSNS-GDLZYMKVSA-N	540.774	3.324	0	1	KGAF	
CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3cccc(O)c3)C2)cc1	42877191	DKHZVOWFKMHNPB-IGKIAQTJSA-N	546.624	3.398	0	1	KGAF	
CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@H]5C[C@H](O)[C@@H](O)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1	49777820	QWTDCDSWAVIWER-VSBFTHSSSA-N	562.700	3.027	0	1	KGAF	
O=C1CCCN1c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12	58660974	BBLXSYUZBXVMHO-UHFFFAOYSA-N	521.574	3.217	0	1	KGAF	
CCCCCCNC(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NCCCCCC	73370007	NJZDGXZUYWRFCD-RUZDIDTESA-N	620.803	3.492	0	1	KGAF	
COc1cc2nc(NCCCCNC(=O)c3ccncc3)nc(NCCCN3CCCC3=O)c2cc1OC	82119846	LBHOJVILOCGGIN-UHFFFAOYSA-N	521.622	3.089	0	1	KGAF	
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](CC(C)(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95550608	HVKFBSIELYTWMW-CNCFFEHISA-N	801.927	3.323	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1	95599189	XQIKAWRGYKBNCI-DZXBDMBVSA-N	540.613	3.370	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CN(C)C)ccc2OC[C@@H](C)N(Cc2ccccc2F)C[C@H]1C	95693852	FGNLLZJYKQVDAW-XMERXJNXSA-N	514.642	3.332	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95822714	GUUSTFSMUQQLLJ-CBGDNZLLSA-N	591.674	3.499	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O	95834185	ZCWKABOOQHCRBT-IEGUWTFLSA-N	611.739	3.229	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95846308	WEVSNBNXLYPENB-PWHSHALESA-N	593.749	3.090	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95861648	VPWIZKHQYUSQSD-JVAKCPTJSA-N	546.624	3.415	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	104378786	YXNKBTUFMLMMGD-WDYNHAJCSA-N	607.752	3.328	0	1	KGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)Nc4cc[nH]n4)c3)nc2n1	142142624	ZSEXMBLBIJRQNK-ROUUACIJSA-N	514.590	3.117	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349344	JPNUBJMDNMABFC-ZQHNVYFJSA-N	832.950	3.445	0	1	KGAF	
COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)c1	169697473	JPGNXUNXIAMWMQ-JHOUSYSJSA-N	704.894	3.149	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3c3ccccc3)c3ccccc3n2)CC1	169701297	FAJICISULDPTIS-XCZPVHLTSA-N	645.713	3.241	0	1	KGAF	
CS(=O)(=O)Nc1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@@H]2C(=O)Nc1ccc(C(=O)O)cc1	205187215	CHQVZXAMVUFZTQ-UBWSOHEKSA-N	640.053	3.302	0	1	KGAF	
N=C(N)N1CCc2nc(C(=O)N3CCc4c(Br)cccc4[C@H]3C(=O)Nc3ccc(C(=O)O)cc3)sc2C1	207475004	SABISKMOSDGMJJ-FQEVSTJZSA-N	583.468	3.234	0	1	KGAF	
Nc1ccc(-n2c([C@@H](Nc3nc(N)nc(N)c3Cl)C3CC3)nc3c(F)ccc(Cl)c3c2=O)cn1	220880365	JISBLWFKFUKTFB-HNNXBMFYSA-N	502.341	3.326	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)[C@@H](C)N)CC1	225233181	WUPOJRLONGGROF-QGZVFWFLSA-N	576.061	3.317	0	1	KGAF	
CC1(C)O[C@H](Cn2cc(Cn3ccc(O)nc3=O)nn2)[C@H]([C@@H](O)P(=O)(OCc2ccccc2)OCc2ccccc2)O1	299838838	OEMOZDPPADTTCB-ARMFNRFLSA-N	597.565	3.054	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	299872094	ZYJLVFQYADOECE-ZWYULGIKSA-N	700.840	3.426	0	1	KGAF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Br)cc(Cl)c4[nH]3)CC2)CC1	586955877	OWWVDYXRSLPRED-UHFFFAOYSA-N	518.865	3.292	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C)cc(C)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128677	PNBLXUZJAOBYGE-QBCKSJLUSA-N	865.867	3.322	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(Br)cc2)(c2ccco2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284225	XLWCZAPONWMKPK-XCWZXWKFSA-N	667.461	3.195	0	1	KGAF	
CCC[C@]1(c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286673	OTBCSOFZYQQDBU-ZSJBXYTCSA-N	698.936	3.473	0	1	KGAF	
CCN(CC)c1ccc([C@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(O)c1	587295994	VCVRTJOZXVASIS-YXLOZYTJSA-N	729.735	3.090	0	1	KGAF	
CC(C)Cn1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587297657	FINRCPLERBNUGI-CUOCVEGISA-N	617.651	3.248	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2cccc4cnccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300512	ASRDXHXZRJILFA-GGRBKZDTSA-N	649.652	3.388	0	1	KGAF	
COc1cc(-c2ccc(C=O)cc2)ccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587304884	BRDOLTATANUBHD-NVGCTPTOSA-N	656.640	3.125	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(N3CCC(Cc4ccccc4)CC3)nc12	587305707	ZJNYCOADRKUTNG-NUWWOXLGSA-N	777.827	3.413	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(-c4cccs4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587316274	CTQNWFUWXWEXNC-BQLNHVHYSA-N	604.633	3.366	0	1	KGAF	
COC(=O)C(=O)C[C@@]1(c2ccc(N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587595119	OTWGQMAPARTSED-CUBQBAPOSA-N	503.507	3.218	0	1	KGAF	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NC1CCN(Cc2cccnc2)CC1	618018057	SNYITKGCMBSCHS-UHFFFAOYSA-N	533.717	3.166	0	1	KGAF	
COCCNC(=O)COc1ccc(Cl)cc1[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963150715	SBIGWDMMVWWDHK-APWZRJJASA-N	526.011	3.274	0	1	KGAF	
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@@H](c2ccc(F)c(C(=O)N(C)Cc3cc(C)[nH]n3)c2)NC(=O)N1	1857653898	VMUHCBLMQWIREU-HSZRJFAPSA-N	516.537	3.272	0	1	KGAF	
CC1=C[C@@H](C)C[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)CNC(=O)[C@H](C)C1	1857742359	INYUFROKXKFBJE-UGVAJALESA-N	580.520	3.089	0	1	KGAF	
O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3oc(O)nc23)CC1	1857768343	HACFIQPIDCCMMT-FQEVSTJZSA-N	507.616	3.447	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)O[C@H]([C@H](C)CCCC[C@H](C)O)C[C@H](O)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C	2356323586	CBHIZUMFCYMQFI-WCYOEAGXSA-N	532.722	3.477	0	1	KGAF	
CCCCCCC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@](O)(C=C[C@@H]2NC[C@H](C)O)[C@@H]1OC(=O)C(=Cc1ccc(O)c(OC)c1)C[C@@H]1c2cc(CCO)ccc2CC[C@H]1CO	2356368895	SZIJBNDKJAKCGW-JHSMAVCKSA-N	767.913	3.199	0	1	KGAF	
CC1(C)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(CO)CC[C@]4(C(=O)O)[C@]3(C)CC[C@@H]12	2356393537	MMOWNTHMMVQHSI-ZKWDANOTSA-N	650.850	3.003	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2[C@H](O)C[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@@H]4CC[C@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@@H]1O	2356403675	QYKGFAFEQMXHRJ-LALREVTESA-N	764.906	3.379	0	1	KGAF	
CC(C)C(=O)CC[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35[C@@H](O)C[C@@]12C	2356570943	APNOBRRKGDSVMK-RBZPYEMWSA-N	636.867	3.194	0	1	KGAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@@H]1OC(=O)c1ccccc1)[C@@H]3O	2356692495	YATPLBAZZHVBDF-ITLUOJQKSA-N	552.620	3.459	0	1	KGAF	
CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@]2(CCc3c(cc(OCCc4ccccc4)c(O)c3OC)C(=O)OC2)[C@H](O)[C@H](O)[C@@H]1O	2356738393	GPSTWMJNPRMNDH-DAWUWYDTSA-N	810.898	3.397	0	1	KGAF	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1(Br)c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)[C@H]21	59784730	ZQAZZLLJIFNNLO-YCINUXDISA-N	570.440	3.293	0	3	KGAF	
COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2c(C)noc2C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	66112357	XAJFRXKDDSCZNN-YYULODDRSA-N	615.709	3.485	0	3	KGAF	
CCOC(=O)C[C@@H](SC(=O)c1ccccc1)C(=O)NCCNC(=O)[C@@H](CC(=O)OCC)SC(=O)c1ccccc1	25988948	OJYYQSCFGDOVGH-FGZHOGPDSA-N	588.704	3.010	0	1	KGAF	
COc1ccccc1N1C(=O)c2ccc(C(=O)NC[C@@H](O)CN3CCN(c4ccccc4OC(C)C)CC3)cc2C1=O	26282738	IDSYRZJPBIXBRS-HSZRJFAPSA-N	572.662	3.196	0	1	KGAF	
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)OCc1ccccc1	27618697	AHAVBKNGKPWROK-WXUQPZMZSA-N	636.745	3.457	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)c1cccc(O)c1	29412812	YKSLKGFNNMLLTG-GCXHJFECSA-N	540.616	3.202	0	1	KGAF	
CN(Cc1ccc(-n2cnn(CC(=O)c3ccc(F)cc3F)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	43523998	KJVONAXIPQLPFB-LJAQVGFWSA-N	595.557	3.085	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCc2ccccc2)C1=O)N(C)C	44307958	AEPMYORXXJWXPR-VEEOACQBSA-N	581.717	3.349	0	1	KGAF	
CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cc(OC)cc(OC)c2)cc(N2CCCS2(=O)=O)c1	49745100	GCOCPWVMMUVYGS-XZWHSSHBSA-N	597.734	3.134	0	1	KGAF	
COCCOc1cc(CCOC)cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1	72182510	BQUATJQUTDHSGI-YWEHKCAJSA-N	518.601	3.167	0	1	KGAF	
CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	82181373	ZZEKMKIDUKJQER-VWLOTQADSA-N	545.794	3.423	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN	82236571	KAQPPQCHFZBYFN-GOTSBHOMSA-N	536.117	3.019	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236738	JUWDKXSAMIVYNB-WJNSRDFLSA-N	517.070	3.322	0	1	KGAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)C1C2CC3CC(C2)CC1C3	84923889	BQGKVDONWXCSPJ-KJLJWYPWSA-N	528.653	3.186	0	1	KGAF	
COC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)[C@H](C)O)cc2c1	95606338	MKBMHFUTHUGJLK-ZSPLASMGSA-N	772.937	3.182	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)CC1CC1	95852340	ZSESPCMPWYQNLJ-YZZKKUAISA-N	521.705	3.040	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1	95886687	NECOSCBZKAAWKZ-KGKLHAENSA-N	550.677	3.358	0	1	KGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CC[C@@H](N(C)C(=O)N4CCOCC4)CC3)cc2)cc1	100889488	LYAHBKLKJSTSGZ-TZBSWOFLSA-N	545.658	3.037	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	104390217	YNYUQFNKXQZRBY-KAYWLYCHSA-N	635.872	3.389	0	1	KGAF	
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1	168461542	SAQYDNJUPAKZDR-MLBCHFTJSA-N	508.416	3.429	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169301036	GDWNAJGFHLZQOE-ZAOGMOISSA-N	812.018	3.091	0	1	KGAF	
O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccccc1	169331358	UXALLXJNTOMREI-UHFFFAOYSA-N	533.556	3.280	0	1	KGAF	
CN1CCN(CC(=O)N[C@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1	169356595	CJBMUHMUJCAWQQ-AVEWUVIBSA-N	515.746	3.086	0	1	KGAF	
CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(C)=C1C2(C)C	169356809	DORRHEDNGFVJQI-NTOLQMFISA-N	855.853	3.410	0	1	KGAF	
CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(O)C(=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	169364319	MBPOQWRCOVCSFD-XGFIKAMOSA-N	752.851	3.483	0	1	KGAF	
CS(=O)(=O)c1ccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4ccc(S(C)(=O)=O)cc4)s3)s2)cc1	169697963	ILIYWQKCKHJZHN-UHFFFAOYSA-N	680.881	3.077	0	1	KGAF	
Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(N5CCOCC5)c4)cn3n2)c1C1CCN(CC(N)=O)CC1	210237166	AQSSKWJXFIRYFL-UHFFFAOYSA-N	638.708	3.085	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](Cc1ccccc1)C(=O)N2	299875872	DQFFBABROUBKHQ-WBJKNQCFSA-N	544.696	3.482	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2	299886394	XCRJYSAFZAOXCT-UCGXPXSYSA-N	557.780	3.475	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(COc4ccc(Cl)cc4)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283098	AFURNEAOBJYUOY-NSBDNBHFSA-N	653.036	3.463	0	1	KGAF	
COc1c(Br)cc(Br)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283418	SHNGBIRMZKCGPV-PDHKUKIBSA-N	710.324	3.171	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(-c4cccc(O)c4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317343	VCJJCZZGJOKBDA-CUOCVEGISA-N	614.603	3.010	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(S(=O)(=O)c4ccc(Cl)cc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318859	JDGQIIJTJDFBLD-CUOCVEGISA-N	697.114	3.123	0	1	KGAF	
CN1[C@@H](C(=O)Nc2ccccn2)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O	587531648	MDTSJWOPOCOYJV-BDYUSTAISA-N	503.580	3.463	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1cnc2nc(N)nc(O)c2n1	962999262	UXKYSMVXPMPOPY-HSZRJFAPSA-N	534.960	3.125	0	1	KGAF	
CCCCNC[C@]1(c2ccc(O)cc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963706169	UZOGGYWFFYJOLA-VWYPKUQYSA-N	517.626	3.139	0	1	KGAF	
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O	1772583478	OUNKXHZNGYZMNG-CDBYGCFJSA-N	882.804	3.333	0	1	KGAF	
CN(C)S(=O)(=O)NC(=O)[C@@]1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1	1857747185	UPVZTZZCLFTRRA-XMMPIXPASA-N	605.657	3.366	0	1	KGAF	
C[C@]1(CO)C[C@@H]2CCC[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)C[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]2(C)[C@]13C	2356364225	QOMZOXYZNFNKAM-LXMKMRPWSA-N	676.888	3.249	0	1	KGAF	
CC(=C[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N1C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@@H]1C	2356590650	XLVUGUMDULULQB-LLQGSFPOSA-N	594.547	3.166	0	1	KGAF	
C[C@H]1O[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@@]54O)C3)O[C@@H]2C)C[C@H](O)[C@H]1O	2356613918	CERUVRSAHAFOLZ-MKEZQJJKSA-N	634.807	3.366	0	1	KGAF	
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]21C)[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@](C)(C(=O)O)[C@@H]1CC3	2356651644	VFUFRGOQLXTACJ-IOXYZJSLSA-N	652.866	3.245	0	1	KGAF	
CC(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(C)=O)c([C@@H]4O[C@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c3o2)cc1	2356733643	LOJIVXZPUZDTEA-QQGLYIRUSA-N	626.567	3.271	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCC(=O)N1CCCc3ccccc31)[C@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356755392	HQJSTPJSWOZWDY-JWPVKTKKSA-N	579.701	3.457	0	1	KGAF	
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	2356765736	LQAIEYRVGGDQAO-MRJKTFCFSA-N	778.856	3.346	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CN=C(C(=O)NCCCOc1c(Br)cc([C@@H](O)CN)cc1Br)O2	2356801573	QRGNHQAVEGIDHQ-DHUIEDIVSA-N	733.046	3.163	0	1	KGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)C=C3C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356829761	JBSAJUKEYAEBHR-HXSOFZPJSA-N	570.635	3.224	0	1	KGAF	
CCOC(=O)[C@@](NC(=O)CC)(Nc1ccc([C@](O)(C(=O)OCC)C(F)(F)F)cc1C)C(F)(F)F	8445367	QHNZCELRHLSFSG-ROUUACIJSA-N	502.408	3.068	0	3	KGAF	
CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C(C)(C)C)cc1	66129102	VDVZNKHCXLSFGZ-FJRSXGRASA-N	569.724	3.090	0	3	KGAF	
COc1cc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc(OC)c1OC	4500304	GRMVHQJKNUDOCH-UIOOFZCWSA-N	591.661	3.441	0	1	KGAF	
CC(=O)c1ccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)OC2=O)cc1	14951389	OFOGUJVQCJTBKJ-JBOQNHBVSA-N	622.744	3.232	0	1	KGAF	
COc1cc([C@H]2O[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H](COC(C)=O)[C@@H]2COC(C)=O)cc(OC)c1O	18268645	ALTXERNHGOZYNM-NKSQBKDSSA-N	520.531	3.303	0	1	KGAF	biogenic
CCCOC[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1	26659117	KNDRHFIIOXMOMD-MHZLTWQESA-N	535.626	3.214	0	1	KGAF	
COP(=O)(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC	27626985	KYPJHOXMTZIWER-WAABAYLZSA-N	591.642	3.201	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]24C(=O)O[C@]5(C)[C@H]2[C@H](C[C@@H]34)O[C@]52C[C@H](C)C(C)(C)O2)C[C@@H]1O	42851510	XXBHLYMBYQEHIT-LQNSTBPZSA-N	532.674	3.354	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O	49709034	PZCSYTKHAKPNOQ-IKYIAFMRSA-N	631.795	3.227	0	1	KGAF	
C[C@@H](NC(=O)c1cc(NCC[C@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1	49780687	WGADIRVPWBCVGT-PIIWDFAUSA-N	542.677	3.447	0	1	KGAF	
CC(C)(Cc1cccc(CC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1	64564891	VUAYCOBWTWJBCO-SANMLTNESA-N	525.671	3.267	0	1	KGAF	
Cc1ccc(NC(=O)[C@@H]2C[C@@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)CN2)cc1	71332682	SKCIOZDMFVETIK-CFNXAKABSA-N	637.803	3.292	0	1	KGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC	82196676	OWLHOINAXDWZEW-JWWGNVLFSA-N	512.647	3.460	0	1	KGAF	
COC(=O)c1c(CNC(=O)c2ccc(C(N)=O)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1	96170247	DFUHXSPXLUWFHW-UHFFFAOYSA-N	524.455	3.220	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCCC[C@@H]1C(N)=O)[C@H](C)CC	96300152	ROJGLFCMPAKXDT-NQDSLRTGSA-N	735.883	3.213	0	1	KGAF	
COCCNc1nccc(-c2[nH]c([C@H]3OC[C@@](C)(C(=O)NCC4CC4)CO3)nc2-c2ccc(F)cc2)n1	100818834	JLUQARFDELIKJX-OJBMAJLDSA-N	510.570	3.309	0	1	KGAF	
COc1ccc(CN2CCN(CC(=O)N3CCC[C@@H]4[C@@H]5C=C(C)C[C@]43c3ccc(=O)[nH]c3C5)CC2)cc1	101120313	IQEFKXBAAWWHSB-BSYIANFGSA-N	502.659	3.158	0	1	KGAF	
COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	103185186	PNKTURYHNRSHPZ-FXQVLEQSSA-N	572.651	3.448	0	1	KGAF	
COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	104450683	JFHPQSAYZPCALA-GDLZYMKVSA-N	593.721	3.432	0	1	KGAF	
COCCOCCOCC(=O)NCCCCNc1nc(NCc2ccccc2)c2cc(OC)c(OC)cc2n1	105117538	WGTMVPXKZSFAHY-UHFFFAOYSA-N	541.649	3.247	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)C/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	150601467	CTUIAQJBULVHFS-XSBUIRINSA-N	767.824	3.390	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3cnc(C)cn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	169338923	XSPZJFIILURDGF-VZYCYIEDSA-N	520.494	3.069	0	1	KGAF	
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](S(=O)(=O)O)C[C@H]1C[C@H]3O	169621748	YLMCJTQMMGJPIR-BJLOMENOSA-N	563.779	3.293	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CC[C@H](F)C2)CN1	219010907	KZFDFKWTHOYHFL-YFXJRYMSSA-N	515.624	3.281	0	1	KGAF	
CCNC(=O)NS(=O)(=O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12	224730448	LGXJECHIXLGTBT-UHFFFAOYSA-N	561.668	3.369	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H]3C[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O	238732333	WNVNFNRMEDUIMJ-AYCQXESYSA-N	574.623	3.164	0	1	KGAF	
Cc1cn(Cc2cn(C[C@@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)c(O)nc1=O	299840044	VCTSSMZRSCOLSM-WEWMWRJBSA-N	611.592	3.362	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1	299888144	ZXVGCKYCKWNFKJ-NJAYAIAESA-N	570.683	3.444	0	1	KGAF	
COc1cncc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@@H]3O)[nH]c12	586906162	CJJNFJQNDLLADP-NSKSPPTDSA-N	567.683	3.364	0	1	KGAF	
CC(=O)c1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586939132	ZLUMOJSVJUXMHH-OAQYLSRUSA-N	521.647	3.268	0	1	KGAF	
CC[C@@H](C)c1ccc(NC(=O)C[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587294618	HJQQONFCRNWAOD-ZNSTUXBYSA-N	649.693	3.197	0	1	KGAF	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@@]2(C)[C@@]12CO2	587610930	RKPCYEKZESVCSO-JFXZOWDUSA-N	592.641	3.296	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1nc(C(=O)O)cc(C(=O)O)c1-c1[nH]c(C(=O)O)cc12	587803356	PNUQNOSJPBUAFT-GZADNHSOSA-N	544.289	3.047	0	1	KGAF	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cccc(C(N)=O)c3[nH]2)cc1	587953165	GRTFKPVVUOOTBR-VXKWHMMOSA-N	501.495	3.487	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1nc(Cl)ccc1Br	961780116	DSLCKSCEFGZZCZ-HFMPRLQTSA-N	571.859	3.279	0	1	KGAF	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@]5(CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1[nH]cnc1C[C@H]1C(=O)N2CCC[C@H]2C(=O)N15	963199724	CVQAMAODLSVPSK-WMDFILKOSA-N	552.691	3.140	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCC([C@]3(C4C(=O)CCCC4=O)N[C@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)Cc4ccccc43)CC2)cc1	963666322	KOPQVKLSZYWHLL-AJKBGCORSA-N	687.815	3.262	0	1	KGAF	
Nc1ncc([C@H]2CC[C@H](O)[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1	1772631077	KKDVTIQSRCNFLZ-VIWXFRHCSA-N	610.399	3.061	0	1	KGAF	
COc1cc(-c2nnnn2S(=O)(=O)c2ccc(Br)cc2)ccc1OC[C@](O)(Cn1cncn1)c1ccc(F)cc1F	1857553834	WCFVNFNUSGXUAB-RUZDIDTESA-N	648.446	3.185	0	1	KGAF	
C[C@H]1CCC(O)=C2C(=O)O[C@]34C[C@H](C)[C@]5(C)O[C@]23[C@H](C1=O)[C@H](S[C@@H]1[C@H]2[C@H](O)[C@]3(C)O[C@]67C(=C(O)CC[C@@H](C)C(=O)[C@H]16)C(=O)O[C@]27C[C@@H]3C)[C@H]4[C@@H]5O	2356377533	COKOHIJJDUBFRH-WYSPFJDOSA-N	726.841	3.019	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(=CC[C@H]4[C@@]3(C)C(=O)C[C@@]3(C)[C@H]([C@@](C)(O)C(C)=O)[C@H](OC(C)=O)C[C@]43C)C(C)(C)C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356455133	IHESUMLWQXVXSX-OOBUGJMPSA-N	818.910	3.300	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2C[C@H](OC(=O)C(C)=CC(=O)O[C@H]3C[C@@H]4C[C@@H](OC(=O)C(C)=CC)[C@@H](C3)N4C)C[C@H]1N2C	2356711721	STBOAKZAIOVJKG-UAXKQTBESA-N	572.699	3.245	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N[C@H](C(=O)O)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2	2356760905	SOSBOUYDCQWMCN-ZBLYBZFDSA-N	569.655	3.281	0	1	KGAF	
N[C@@H]1CCC[C@]1(c1ccccc1)[C@@H]1C(CCO)=C[C@]2(C(=O)O)[C@@H]1c1cc(O)c(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc1N2C(=O)C=Cc1ccc(O)c([C@@H]2CC[C@@H](CNc3ccc[nH]3)c3nc[nH]c32)c1	2356777198	PGQFUBVVOXFCKG-QBRNWQQGSA-N	975.065	3.124	0	1	KGAF	
CN[C@@H](CCO)[C@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](On2cc3cc[nH]c3c2-c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356837256	LINMZZPGGYNLSR-ZNTPVHNMSA-N	797.814	3.270	0	1	KGAF	
Nc1ccc([C@H](O)[C@H](CO)Oc2ccc(-c3cc(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@@]6(O)[C@H]([C@@H]7CNCN7)C(Cc7ccccc7)=C[C@@]5(O)[C@@H]6O)cc4o3)cc2)[nH]1	2356874347	YVIPVCKHCHKZAF-JGKFJKQHSA-N	975.017	3.432	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1	17544600	LVTTXHKIFMXRTE-XHTHIGMCSA-N	559.619	3.145	0	3	KGAF	
CCOC(=O)[C@H]1C(C(=O)OC)=C(c2ccc(OC)cc2)c2ccc(OC)cc2N1S(=O)(=O)C(F)(F)F	38140567	IDDGFVFRKYITAM-HXUWFJFHSA-N	529.489	3.280	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@H]1CN(C)S(=O)(=O)c1cccc(F)c1	72135828	QVNQHTMXBCFPJC-VKIDHGPPSA-N	598.697	3.130	0	3	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@H](C)[C@]3(C2)[C@H](O)[C@H](OC(=O)NC2CCCC2)C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1	95604112	QPANORNZXHMGNK-YSFIGFQLSA-N	595.718	3.230	0	3	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	4044827	JVLLYVDNXOJRCJ-YRSQORNKSA-N	559.461	3.361	0	1	KGAF	
N=C(N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1	26172738	LBCUUCWBGBAERQ-UHFFFAOYSA-N	501.406	3.033	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O	26574267	QHSSQFJZPOJIOL-IIZANFQQSA-N	559.707	3.459	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CC[S@](C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	26718988	JDCHGQUKKCTXCF-RNDAKKOHSA-N	613.777	3.428	0	1	KGAF	
C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O	28763230	DTLRGZQUTMTPDW-CLOONOSVSA-N	541.560	3.422	0	1	KGAF	
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C)c2)CCCN(C(N)=O)C1	45259217	XONCCTICAQCLTM-BXTSTYNKSA-N	516.633	3.330	0	1	KGAF	
COc1ccccc1COCCCOc1ncc(N2C(=O)CNC[C@@H]2C(=O)N(Cc2cccc(OC)c2C)C2CC2)cn1	82152018	JAZMDEYERRPTCN-HHHXNRCGSA-N	589.693	3.284	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95700381	VVAWGODPWUSRRN-KYTVRQNUSA-N	539.654	3.298	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)Cc1ccncc1	95825384	VMVOJYJJAFARNC-DFIYOIEZSA-N	558.726	3.225	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95861979	VPWIZKHQYUSQSD-TWUWCHPWSA-N	546.624	3.415	0	1	KGAF	
O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@@]12CCN(S(=O)(=O)c1ccccc1Cl)C[C@H]2O	96167548	HOEIVAXYAXPMJR-UYAOXDASSA-N	504.914	3.417	0	1	KGAF	
CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)c1nc2ccccc2o1	96908191	UHATYBOYHJVLMK-GPXOXTDOSA-N	545.617	3.201	0	1	KGAF	
COC(C)(C)CCn1c(=O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)c2cc(F)ccc21	101658290	MHVJQLKSOYYJFZ-UHFFFAOYSA-N	551.618	3.231	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1	104376194	UNUISJLXFQFOMW-IZZNHLLZSA-N	538.714	3.308	0	1	KGAF	
CN1CCN(CCCC(=O)Nc2nc3cc([C@]4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)CC1	116252442	JFUAWTFMAZVTRR-HKBQPEDESA-N	538.652	3.378	0	1	KGAF	
O=C(NOC1CCC1)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117722241	NRUWSCGKEDTRTH-RUZDIDTESA-N	509.566	3.445	0	1	KGAF	
COc1ccc(CC2CCN(S(C)(=O)=O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1	138406079	XLRINPBWKQPYNW-UHFFFAOYSA-N	585.712	3.130	0	1	KGAF	
COCCOCCOCC(=O)NCCN1CCN(c2nc(NCc3cccc(C(F)(F)F)c3)c3cc(OC)c(OC)cc3n2)CC1	164002644	QQPBLFLEOCPQAJ-UHFFFAOYSA-N	650.699	3.196	0	1	KGAF	
COC(=O)c1ccccc1OCc1cn(-c2ccc(S(=O)(=O)N3CCc4cc(OC)c(OC)cc4C3)cc2)nn1	169340288	GUMNMPROESUYOL-UHFFFAOYSA-N	564.620	3.397	0	1	KGAF	
COc1cc2c(O[C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	202177114	BKJXLGUSQKIEGG-WDFZXUAGSA-N	638.578	3.453	0	1	KGAF	
CCc1ccc(S(=O)(=O)N2CCN(c3cc(OC)cc(OC)c3)C[C@H]2C(=O)NCc2ccc(OC)cc2OC)cc1	254121020	XATMAGAYHHSFGZ-NDEPHWFRSA-N	583.707	3.479	0	1	KGAF	
CC1=CC(=O)OC[C@@]23CCC(C)=C[C@@H]2O[C@H]2C[C@H](OC(=O)C=CC=C[C@H]([C@H](C)O)OCC1)[C@]3(C)[C@]21CO1	255222416	KEEQQEKLEZRLDS-HYSDXYSESA-N	514.615	3.343	0	1	KGAF	
C=C1[C@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)C=C[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O	299807697	WXZRPPMGAJJYMG-MGAYUUBQSA-N	578.655	3.419	0	1	KGAF	
C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(C[S@@](C)(=N)=O)cc2F)cn1	299841383	ZNZDMMQGUVVHRV-UBMPSCAXSA-N	529.520	3.488	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	299881419	NYUYPPYQCBDJSL-PQVVKJAFSA-N	517.667	3.002	0	1	KGAF	
CC(=O)Oc1ccc(/C=C/C(=O)OCCCn2cc(CCOC(=O)/C=C/c3ccc(OC(C)=O)c(OC(C)=O)c3)nn2)cc1OC(C)=O	473136022	MVKNBFLZWBYQET-QHKWOANTSA-N	663.636	3.425	0	1	KGAF	
CC1=CN=C(C)[C@@H]1C(=O)O[C@@H](C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C23)C4	473249915	ZASDTKCLZDZXOD-GVHZZSJKSA-N	538.685	3.289	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Cl)nc(Cl)c4[nH]3)cccc12	586938828	YLCFVMQUPKEZEW-CQSZACIVSA-N	507.403	3.379	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Cl)nc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128686	QCLSFUVOBBWFND-GKXKVECMSA-N	907.691	3.407	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CCNC(=O)Cc5ccccc5)[nH]c4c3)cc2)CC1	587228939	UGQIMHAWMMXHSL-UHFFFAOYSA-N	510.642	3.464	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(C(F)(F)F)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288331	HGQKUKQUAGUGIR-ABPSVTMWSA-N	624.948	3.309	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Cl)cc2OC(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290503	WOQZDTITRVDBMQ-RNPBDUJBSA-N	640.947	3.189	0	1	KGAF	
CCCCOc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCC	587306124	DTFDJKNGZUVMIZ-HJSWHDQHSA-N	638.666	3.215	0	1	KGAF	
Cc1nc(-c2ccccc2)sc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317078	IJHUIVYKPOXJMZ-IQZPOPBASA-N	633.675	3.243	0	1	KGAF	
Cn1c(SCCCN2C[C@@H]3CCN(c4c(F)cc(F)cc4F)[C@H]3C2)nnc1-c1ccn(C)c(=O)c1	653725075	ZRQADOCXGLFZJC-JXFKEZNVSA-N	504.582	3.291	0	1	KGAF	
C[C@@]1(c2ccc(Br)nc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963686419	KLURFCGSGYZLOQ-WATLYSKOSA-N	510.388	3.140	0	1	KGAF	
CCC(=O)[C@@]12O[C@@]3([C@@H]4C(=O)OCC[C@H]41)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@@H](c1ccccc1)N3C2=O	1772623218	ZJKRSKDXJUJFDW-GLOIUFBFSA-N	530.577	3.114	0	1	KGAF	
COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2)CC[C@]314	1772651109	TYARCINDRAOWII-LPTAOCINSA-N	576.671	3.372	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCc2ccccc2C=CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	1857627810	DIZKGLGOKSGKDU-YRXNKSPZSA-N	518.702	3.341	0	1	KGAF	
CC=C(C)C(=O)OC[C@]1(C)O[C@@]23[C@H](OC(C)=O)[C@H]1C[C@H](OC(=O)C=Cc1ccccc1)[C@]2(COC(C)=O)[C@H](OC(=O)COC(C)=O)CC[C@]3(C)O	2356333650	VMQUIDZZSIFSPK-VSYQAPLMSA-N	714.761	3.170	0	1	KGAF	
COc1c2ccc3c1O[C@H]1c4c(Cn5cc6cc[nH]c6c5)cc(O[C@H]5O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc4O[C@H](Cc4ccc(cc4)CCO2)[C@@H]31	2356364140	UILZJWAVKOXJAL-JPHAZAEKSA-N	768.772	3.387	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c4cc(O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc3-c3cc(O)ccc3Cc3cccc(c3)C[C@H](O4)[C@@H]21	2356648098	NSTAZJPMVCIULM-GWPGIBTDSA-N	670.667	3.473	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@]1(C(=O)O)C=C1C[C@H](CO)CC[C@]12C1(c2ccccc2O)CCCCC1	2356686843	UYZOMBOQLQJCJX-QSXWWUATSA-N	895.959	3.204	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@@H](C[C@H](O)[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@@H]34)C5=O)C2)O[C@@H](C)[C@H]1O	2356733316	OOROMEHRXBCUBC-JEBFZFRGSA-N	532.674	3.318	0	1	KGAF	
COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@H]3Cn2cc(-c3ccc(F)cc3)nn2)CC1	2356831195	JMZLLPMVWGNHBZ-XWGVYQGASA-N	504.610	3.152	0	1	KGAF	
CNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OCCO)c1)CC[C@@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2c(c1)=CCN=2)C3	2356860150	UCHYICNFFGALHV-VPWMGCIGSA-N	736.862	3.281	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2C4=CCNC(N)=C4[C@@H](CCc4ccc(O)cc4[C@@H]2CO)C[C@@H](CC2=CN[C@@H](N)C=C2)[C@@]1(C)O3	2356864646	VXTAHXAOJBBSCF-BUCOEYSWSA-N	794.902	3.101	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC1CCCCC1)[C@@H](C)CN([C@H](C)CO)C2=O	61947837	MOXJBOSJTSRSCY-YCRNBWNJSA-N	517.671	3.411	0	3	KGAF	
COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)c3ccccc3)CCOC2)C(=O)O)cc1	13488150	SMZRAZWAVQZBEC-HOFKKMOUSA-N	509.580	3.107	0	1	KGAF	
CC[C@H](C)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC	29571748	USKHZVUKGMGKMN-IPLXQDJTSA-N	744.890	3.297	0	1	KGAF	
CC(C)CN(C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(N)cc1	36140491	KFUNUQZZJWGUMU-ALGXSDSDSA-N	545.702	3.181	0	1	KGAF	
CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ncc(C)s2)cc1	49867459	YURRZFQQYWIPGX-ILWGZMRPSA-N	562.714	3.184	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N(C)[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	95548619	ZDMOHLXGGMSXRT-RCUCBDTJSA-N	861.135	3.492	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)O3)cc1	95781541	IUQZJOHZICLGIR-UJUOIFIWSA-N	655.836	3.183	0	1	KGAF	
O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2cccs2)CC1	96283570	SUKHPNUTRMBUST-UHFFFAOYSA-N	524.618	3.167	0	1	KGAF	in-vitro
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCOc3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626673	FJHXUFYJIJDQCC-WUFINQPMSA-N	545.636	3.149	0	1	KGAF	
CO[C@]1(CC[C@@H](C)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	119246629	BDENGJXHUIIQRH-XVZIFXKRSA-N	608.813	3.435	0	1	KGAF	in-man
Cc1nnc(CNC(=O)[C@@H](c2nc3ccc(-c4ccc(C(=O)N5CC(F)(F)C5)cc4)cc3s2)S(C)(=O)=O)o1	145502552	KFCBOBCRPNNROK-FQEVSTJZSA-N	561.592	3.148	0	1	KGAF	
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)N3CCc4c(F)cccc4C3)CN2C1=O	150603931	XUWHHCMKDGIXMA-MSNYVICMSA-N	745.871	3.187	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21	165595038	MURLPJMZAHJJDV-FXVJXKIMSA-N	650.839	3.125	0	1	KGAF	
CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@H]1C	169305286	BSNPSCNZVCCRLH-WGPSOBHFSA-N	543.657	3.468	0	1	KGAF	
C/C1=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	169367229	RSWCRIZKTCXEMI-HNCVYJFTSA-N	662.784	3.445	0	1	KGAF	
CN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1	169691292	UVGGPIRYERVAFM-ZXZOHKHHSA-N	535.472	3.093	0	1	KGAF	
COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1	195475957	MIWPHKKTILHSTN-DCMFLLSESA-N	707.719	3.020	0	1	KGAF	
CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cccc(OC(F)(F)F)c1)C(C)C	206030168	FBOIGZLQZUTAIV-GCIMQLSOSA-N	649.755	3.380	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@H](C(=O)NCc2ccc(CN)cc2)[C@H](O)c2ccccc2)cc1	206314174	BCBPQVFOASQXEY-YKILCQELSA-N	594.712	3.420	0	1	KGAF	
NC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)O[C@H]1C[C@H]3CC[C@H]1C3)C1CCCCC1)C2(Cl)Cl	253664567	GJIHPKAZFQTPQC-UEAPCAKCSA-N	625.594	3.210	0	1	KGAF	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1C	254132411	OBUIQEYZGMZXPJ-RNCYTTQMSA-N	565.748	3.459	0	1	KGAF	
CC(=O)[C@@H]1CC[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@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255280411	XGTSZCYGNZQCIQ-CBVSYPDDSA-N	620.824	3.361	0	1	KGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1	299883115	QUXKAONCUPSQLZ-OYRHQHFDSA-N	505.640	3.323	0	1	KGAF	
Cc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Cl)cc1Cl	587285688	UERRRIZJMAQLJI-MJCVKICDSA-N	605.423	3.252	0	1	KGAF	
CCOC(=O)[C@H](CC)[C@]1(c2cccc(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287811	ZKWHFUGQPMCJFS-AXRBTXTKSA-N	671.095	3.034	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccc(F)cc4F)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290581	KYZQWOXVWQZOEW-JQEKMVKZSA-N	624.545	3.175	0	1	KGAF	
CC(C)(C)OC(=O)Nc1c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccnc1Cl	587291746	RNHYTSJRMAUHMB-FPMMPQQESA-N	673.071	3.033	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1cccc(F)c1	587293940	LSGZJHVGIIFGLA-NVGCTPTOSA-N	676.646	3.364	0	1	KGAF	
Nc1nc(Nc2cccc(F)c2)sc1[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294321	MXCWALPVGJRBTN-MJSSEMDXSA-N	729.739	3.761	0	1	KGAF	
Nc1sc2c(c1[C@@]1(c3cccs3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCCC2	587319966	XOMOZKTWOYLFOZ-GQEIOXGCSA-N	679.769	3.424	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@H]1C(=O)OC	587473914	AHFCZTROVQEBPV-IADCTJSHSA-N	551.596	3.166	0	1	KGAF	
CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3	587773551	ZNYKRIQTFWTTSB-IZEVZFMRSA-N	546.393	3.408	0	1	KGAF	
CCOC(=O)[C@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@]1(C)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961779137	AUPFDLXELUKTIM-IRQQPPSHSA-N	711.801	3.324	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(CSc1nc[nH]n1)c1ccc(Cl)cc1	962043578	LEZFMNSRRWSYHG-JCGRVDTESA-N	605.120	3.186	0	1	KGAF	
COc1cccc(O[C@@H](C)[C@]2(C)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1	962045476	PNDOVRUNIVPMAE-DXNBQSAMSA-N	545.636	3.070	0	1	KGAF	
COc1c2c(cc3c1[C@@H](CC(=O)C[C@]1(C)N[C@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)Cc4ccccc41)N(C)CC3)OCO2	963683519	BDUVLVLMHUNTOE-OCJGHMAWSA-N	629.710	3.250	0	1	KGAF	
CC[C@@H](C)OC(=O)C1(N[P@](=O)(OC[C@H]2O[C@@H](c3cnc4c(=N)nc[nH]n34)[C@](C)(F)[C@@H]2O)Oc2ccccc2)CCC1	1772605157	YWZNUVINVJRWLD-YRNADLKNSA-N	592.565	3.124	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CCC(N3CC[C@@H](O)CC3=O)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772657972	XQCLVVRPSRCLFB-LJQANCHMSA-N	643.051	3.074	0	1	KGAF	
CN(C)C(=O)c1nc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)ccc1C(F)(F)F	1857562189	KTWCSJHBHXIJFD-LJQANCHMSA-N	520.434	3.001	0	1	KGAF	
COCC(=O)N(C)[C@H]1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1	1857571722	NRHCONQSMYEKMI-SFHVURJKSA-N	535.674	3.140	0	1	KGAF	
CC1=C2C3=CC[C@@H]4[C@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C	2356381070	ZMOGQUZDNDWVKU-DZMQPXABSA-N	632.835	3.385	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)OC1=O	2356427316	WBSKRKWHUWMBFP-DSKHAUODSA-N	639.831	3.296	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)COc1cc([C@@H]2C[C@@H](O)C[C@@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O	2356608327	LAKVCKDIQVBGSZ-RAKSCHNQSA-N	597.709	3.446	0	1	KGAF	
CCCC[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@@H](C)CC	2356712464	DBRQOXPBANMULX-QSURQTGCSA-N	548.633	3.480	0	1	KGAF	
CC(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@@H]6O)CC[C@]45C)[C@@]2(C)CC(=O)[C@@H]13	2356839871	LZEWOYWZZKHFGF-SPAUTSCJSA-N	829.015	3.396	0	1	KGAF	
CCCCC[C@H]1C2=NC=CC2=CN1O[C@@H]1[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]1O	2356863090	UPMQCPYVVXICPN-NNKDHNRJSA-N	676.675	3.426	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ncc(Br)cc2C1=O	61921750	ZITXSJDCJMRQIF-TYILLQQXSA-N	509.376	3.367	0	3	KGAF	
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C)cc1	72136900	VYOLWAGYAIVGIC-ZQPSKXNCSA-N	521.617	3.464	0	3	KGAF	
COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(Cc2ccco2)C1=O	203459676	RELZTNGKDRIWFR-ZFHWZOLLSA-N	502.608	3.048	0	3	KGAF	
CC(C)OC(=O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12	3919333	NQXSBCTYTMQGGJ-SWEHOBOYSA-N	689.854	3.466	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N[C@H](C(=O)O)c4ccccc4)cc3)cc2n(CCC)c1=O	13678894	SUDRCIBHRPDJGC-DEOSSOPVSA-N	518.570	3.299	0	1	KGAF	
CCC[C@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCC(N2CCOCC2)CC1	14880272	OFBHNKJTHNHXQT-OIWPGSPOSA-N	582.767	3.376	0	1	KGAF	in-vivo
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCc2ccc(cc2)CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1	14960502	MTACWIVLLGYNCN-PPVYVLOYSA-N	624.870	3.353	0	1	KGAF	
COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1	24538601	ZMJUWFXCWLDAKQ-WZJLIZBTSA-N	662.761	3.145	0	1	KGAF	
COC(=O)[C@H](NC(=O)[C@H]1[C@@H](NC(=O)Nc2cccc(SC)c2)CCN1C(=O)CC(C)(C)C)C(C)C	25171725	SZOOALJYUIFLMY-CEWLAPEOSA-N	506.669	3.250	0	1	KGAF	biogenic
O=C(Cc1ccccc1)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(C(F)(F)F)cc2)no1	27408391	ZZBVBSSABXAMFR-ZEQRLZLVSA-N	648.531	3.271	0	1	KGAF	
CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@@H]2c2ccc3c(c2)OCO3)CC1	27563283	RZKNQTFDVDQOIV-LJAQVGFWSA-N	588.705	3.239	0	1	KGAF	
O=C(CN1C(=O)c2ccccc2C1=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	28004915	ZLMHHZJUXGHHRE-SANMLTNESA-N	500.986	3.363	0	1	KGAF	
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@@H](Cc1ccccc1)S(=O)(=O)[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	28823855	XHVLSSRPTAAZFL-FCJVTMLMSA-N	624.759	3.173	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC(=O)NCCc3cccn3C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	29411227	SUFVZPCCHPQHID-QRKUOHCASA-N	548.592	3.244	0	1	KGAF	
COc1ccccc1Sc1ncccc1C(=O)NC[C@@H](O)CN1CCN(c2ccccc2OC)CC1	40939578	YJHCPCWXICEHSN-HXUWFJFHSA-N	508.644	3.163	0	1	KGAF	
CCCCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95542955	ISXFTRWXVQNDLR-LEBFSMOPSA-N	751.929	3.130	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2C1=O	95849992	ICTRKSOOJQUIHO-AWVRMFGXSA-N	544.737	3.080	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O	95860154	OSRSQIVQCQDSHH-IOKPGSKQSA-N	605.710	3.167	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1CC[C@H]2CCC[C@H]12)C(=O)N[C@@H](CC(C)C)C(=O)O	96305031	UJSOJPDHNUFLSP-DDFHOCLLSA-N	783.024	3.387	0	1	KGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1	104215654	NFLXCKWPBMYUPV-AZGAKELHSA-N	558.521	3.369	0	1	KGAF	
C[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccccc3)CC2)nc(-c2ccc(NC(=O)NCCCO)cc2)n1	147591076	QQUCRBWPHRAIHZ-FQEVSTJZSA-N	551.669	3.336	0	1	KGAF	
NCCCCN(CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)O)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)C(=O)CNCc1ccccc1	150545298	ZFHCNQLDMLPQOL-UHFFFAOYSA-N	863.073	3.082	0	1	KGAF	
NS(=O)(=O)N(c1cccc(-c2scc(N3C=C(O)NS3(=O)=O)c2Cl)c1)C1CCCCC1	169719925	YMCBYONTDUNYNO-UHFFFAOYSA-N	505.043	3.422	0	1	KGAF	
Cn1cc(-c2cccc(Cc3c4c(nn3C)CCc3cnc(Nc5ccn(CCN6CCOCC6)n5)nc3-4)c2)cn1	205267904	VHIBZYACLHIGAD-UHFFFAOYSA-N	550.671	3.239	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@]2(O)[C@H]3O[C@@]4(C(C)C)O[C@@]5(CC[C@]6(C)C(=CC(=O)O[C@H]6c6ccoc6)[C@@]35O4)[C@]3(C)[C@@H]([C@@H](OC(C)=O)C(=O)OC)[C@@]1(C)C[C@]23O	255209940	FSTFTNYQOQIZKR-MMGFYAOQSA-N	726.772	3.342	0	1	KGAF	
C[C@H](CC(=O)CC(C)(C)O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=C3[C@@H](CO)C[C@]12C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C4(C)C	255265939	SOJXOLPPPQOURQ-JGCGOTIHSA-N	620.824	3.324	0	1	KGAF	
O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1cc2ccc(Cl)cc2s1	299827773	RNTHWICMDBXDIO-HKUYNNGSSA-N	513.959	3.434	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1	299837075	PGKKYHUYECDOBY-YDPTYEFTSA-N	693.890	3.003	0	1	KGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(S(=O)(=O)CC)cc5[nH]4)nc3n2)cn1	587129592	DVIJKOFYDBJTME-UHFFFAOYSA-N	500.535	3.400	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(Cl)cc2)([C@@H](O)c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285431	MFCHYLZVBPANOO-PIGCRQIDSA-N	663.075	3.178	0	1	KGAF	
CCOC(=O)C[C@]1(c2ccc(Cl)c(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285463	LOVULSRVOFUXJE-UPBIIVBMSA-N	677.486	3.051	0	1	KGAF	
CC[C@H](C)c1ccc(NC(=O)C[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587294614	HJQQONFCRNWAOD-QTAJVYCWSA-N	649.693	3.197	0	1	KGAF	
COC(=O)CCC[C@]1(c2cccs2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961948354	GRMSZDWQCREUFQ-SAGWHXFDSA-N	563.676	3.027	0	1	KGAF	
COc1ccc2c(c1)[C@@]1(CCCC2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	962041856	GBYVUKRTNUCCHQ-LYVYPOQBSA-N	541.648	3.357	0	1	KGAF	
COc1ccnc(-c2cc(OC)c(-n3c(=O)ccc4cc(S(=O)(=O)Nc5ccon5)ccc43)cc2F)n1	1772571265	MLEDCRVWASMHSG-UHFFFAOYSA-N	523.502	3.393	0	1	KGAF	
CS(=O)(=O)c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1	1857535333	SPTBSRXDWQDJKA-UHFFFAOYSA-N	517.492	3.438	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN)NC(=O)[C@H](CC(=O)N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O	1857651271	LWJKUYAPVRJMHJ-VYOQBSBPSA-N	984.131	3.479	0	1	KGAF	
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C[C@@H](O)CN6CC[C@]43[C@@H]65)C2)C1	1857651897	TVNYNYWBIJDOIW-QJTAABBZSA-N	829.004	3.186	0	1	KGAF	
CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(N(C)C)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O	1911575818	FVXXRBNVPBRDCN-OAHLLOKOSA-N	573.050	3.500	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@H]3O[C@H](C4(O)CCCCC4)[C@H](O)[C@@H](O)[C@@H]3O)c2c(O)c1C(=O)CCc1ccccc1	2356355208	SANWIHQXRNVDBM-MZPPDMDNSA-N	580.630	3.249	0	1	KGAF	
CN[C@@H]1CCC[C@H](OC[C@]2(O)C[C@@]34C(=C2C(=O)O)C[C@@H](CC[C@@H]3C)[C@@]42CN(C(=N)NC3CCCCC3)C=C[C@H]2CNCCO)C1	2356366293	DPBGCOPKHFFXMN-AZAHNMGTSA-N	627.871	3.357	0	1	KGAF	
CCC[C@H](CCCO)CCC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@](O)(C=C[C@@H]2NC[C@H](C)O)[C@@H]1OC(=O)C(=Cc1ccc(O)c(OC)c1)C[C@H]1c2cc(CCO)ccc2CC[C@H]1CO	2356485698	PLSHFYWPSIPVAF-RTDRUVAHSA-N	825.993	3.197	0	1	KGAF	
CCC(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)O[C@@H]1[C@H](C)[C@H](C(C)C)O[C@@](O)(CC)[C@@H]1C	2356637628	YPONJNWPRXCLHS-SQSSPAPPSA-N	500.673	3.138	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O[C@@H](CCC)CCCCC[C@@H](OC(C)=O)C(=O)CCC(=O)OC[C@H](O2)[C@H]1OC(=O)C=Cc1ccccc1	2356657230	ZGJXOLWJZBARNR-MZPDRBITSA-N	818.910	3.401	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@H](C)COC(=O)c4cccnc4[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]1OC(=O)c1ccccc1)[C@@](C)(O)[C@@]2(O)[C@H]3OC(=O)c1ccccc1	2356782029	CNEGYLDTSPSHMG-IIMGGIDVSA-N	931.941	3.461	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](NC)C(C)C)[C@@H](c2ccccc2)Oc2ccc(cc2)C=CNC1=O	2356785822	XSBUQJKROKZPTL-VBZRGDGWSA-N	506.647	3.167	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@H](C)OC(C)=O	2356823966	GQNWAMVWAYLDGZ-ZGHUSUESSA-N	749.991	3.131	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H](CCc1cc(OCCO)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)[C@@H]1C[C@@H](CO)CCC[C@@H](CCO)C1	2356847402	IZAUHJDNTAECBB-HXOBPVMBSA-N	617.760	3.085	0	1	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(F)cc4)cc3)[C@H](CC(C)C)C2=O)nn1	72136256	NBGNGKTZSJBTLH-HHHXNRCGSA-N	573.691	3.294	0	3	KGAF	
COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Br)c3)oc12	1835491	VRPBZDKLTAZZES-YADHBBJMSA-N	541.398	3.488	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2)c(OC)c1OC	4038196	BFFXYXZCKHLKKW-ZCYQVOJMSA-N	510.635	3.472	0	1	KGAF	
Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(C)c3cc2c1-c1ccccc1	15955862	GJUFXIITYGUKQK-HXUWFJFHSA-N	505.527	3.383	0	1	KGAF	biogenic
Nc1cc(C2=NO[C@@](CNS(=O)(=O)Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl	25975407	OSAPGOFESDADAR-LJAQVGFWSA-N	655.158	3.253	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](OC(=O)CCC(=O)NCCN(C)C)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C	27709833	BLJPUTVOPJFZIE-VEYDHLCMSA-N	725.953	3.374	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1	28763063	YLZJDTWDUXGNGQ-HANUIDTKSA-N	667.848	3.332	0	1	KGAF	
CONC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1	49783758	BWBYDAOVOQPPDO-UHFFFAOYSA-N	543.632	3.245	0	1	KGAF	
COP(=O)(OC)O[P@@](=O)(OC)O[P@@](=O)(OC)OC[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O	82150069	KZAOMCHSIGBHBC-LDXRTKSGSA-N	596.310	3.099	0	1	KGAF	
CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(C)c1)CC3	82201004	FOOBHBVNIVFGAF-FQEVSTJZSA-N	505.619	3.040	0	1	KGAF	
O=C(NCC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1)OCc1ccccc1	82208287	KTFPGPULCXXKSU-VJGNERBWSA-N	537.657	3.329	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1	82213847	VJVKBLTVJLPNJY-IEIRFRATSA-N	501.649	3.135	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95852736	SAZGMMZFLXOKSB-VKIDHGPPSA-N	546.624	3.384	0	1	KGAF	
COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95892604	LFEIONKODBOYFX-IEIRFRATSA-N	514.554	3.003	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2	101679492	YLBAJFNJBXXSBQ-BLJUEBKNSA-N	593.184	3.313	0	1	KGAF	
O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](CN2CCOCC2)C1	103238904	QAIPKSPQMAFRIQ-SFHVURJKSA-N	573.581	3.272	0	1	KGAF	
COc1ccc(CCN(C)c2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1OC	105171559	OQNUOLGGHVVQBK-UHFFFAOYSA-N	593.681	3.170	0	1	KGAF	
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1nccc(Oc2cccc3c2C(=O)N(C)C3)n1	146009689	PZSDWXHBYDHHQD-UHFFFAOYSA-N	502.575	3.431	0	1	KGAF	
O=C(OCc1ccccc1)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1	147355158	KQPVPCIRXGUAMK-UHFFFAOYSA-N	519.577	3.343	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169319996	ZZWUQYGFPYGYRB-GYQLDPEDSA-N	798.933	3.248	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[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	169354031	ZTDKVMADJVBLJN-SOSILNRDSA-N	910.108	3.470	0	1	KGAF	
COc1cccc([C@@H](CO)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@@H](CO)c4cccc(OC)c4)s3)s2)c1	169698081	FVHGXSLDESAQHA-SZPZYZBQSA-N	612.734	3.401	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169713358	ZEIRAGBDQDJMBJ-IHGUNCOWSA-N	874.097	3.478	0	1	KGAF	
COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(N[C@H](c3ccc(C)o3)[C@H]3CCCS3)c(=O)c2=O)c1O	207381362	HDQNDRCZSVEGSG-MISYRCLQSA-N	539.610	3.460	0	1	KGAF	
C[C@@H]1O[C@@H](OCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	238759588	ZVHATIMCYYKGLW-LNHZUOBASA-N	580.674	3.332	0	1	KGAF	
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C	255193108	AFXRHCWVBQOWMP-OBKCBSRTSA-N	638.883	3.296	0	1	KGAF	
C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)Cc2cn(CCO)nc2C[C@@H]1C[C@H]3O	261153311	PIRQUSPXLAPSLM-WJOCGXHMSA-N	515.695	3.037	0	1	KGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Br)ncc3[nH]2)c1	586943558	DCWFOXVALUYYOZ-UHFFFAOYSA-N	512.817	3.332	0	1	KGAF	
Cc1nn(-c2ccc(Br)cc2)c(C)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284363	YATJWDVVFMDHNY-NOPWWDKOSA-N	695.519	3.202	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCc4c2ccc(Cl)c4Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289659	GCWVGYKYQBFZIK-WXBAFEEDSA-N	617.434	3.044	0	1	KGAF	
Cc1cccn2c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(-c3ccccc3)nc12	587303263	TXXIAKMVJMGRJM-NPQNHGEQSA-N	652.656	3.260	0	1	KGAF	
COc1ccc(C2=C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3c(OC)c(OC)c(OC)c(OC)c3O2)cc1OC	587314948	LAMWTEDVLTWMQF-GPLXEREFSA-N	818.781	3.277	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1ccc(Br)cc1SCCS(C)(=O)=O	961789768	VYEJSDDANXGZTQ-NSVAZKTRSA-N	674.639	3.367	0	1	KGAF	
N[C@@H](CCCCN1[C@H](CO)CC[C@@H]1[C@@H]1c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1)C(=O)O	963023239	SIUNHBQMMYEARZ-JNSGQUOOSA-N	583.085	3.422	0	1	KGAF	
COC(=O)[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)C=C[C@H](CO)NC(=O)[C@@H](C)[C@H]([C@H](C)CCCCCCCCCCCCC(C)C)OC1=O	1857743503	YTZHVWMBYNHSKK-XUJRLBKGSA-N	653.858	3.032	0	1	KGAF	
C=CC(=O)NCCCC[C@H](NC(=S)Nc1ccc(F)cc1)C(=O)N1CCN(c2cccc(C)n2)CC1	1857755682	NHIJCDUJMXLQJP-QFIPXVFZSA-N	512.655	3.005	0	1	KGAF	
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]3OC([C@H](O)C(C)(C)O)=C[C@H](C)[C@H]3[C@@]12C	2356336283	KTGOQQJJZLHPBH-TYDYYHDASA-N	662.861	3.452	0	1	KGAF	
CO[C@H]1CO[C@@H](OCC[C@@H](CC[C@H](C)[C@@H]2C[C@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5[C@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(C)C)[C@H](O)[C@@H]1O	2356366207	BXXPBXYXAWAFBG-UETAGILHSA-N	626.872	3.107	0	1	KGAF	
CC1(C)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(CO)CC[C@]4(CO)[C@]3(C)CC[C@@H]12	2356374819	HFHHGAGIYCPWEJ-YVMPNCHESA-N	650.850	3.003	0	1	KGAF	
CC(=O)O[C@@H]1CO[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]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H]4C2(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	2356535230	QQPGLTDVCLNSQZ-FFECRQGVSA-N	881.066	3.076	0	1	KGAF	
CCCC[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(C)C	2356713640	NYXCKHTXGGQENJ-BLLWMLRJSA-N	534.606	3.090	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@H]5[C@H]6OC(=O)C=C6[C@@H]6CC[C@@](O)([C@@H]4CC[C@@]3(C)C2)[C@@]65C)C[C@H](O)[C@@H]1O	2356747049	LJHTWYINJUTHIC-ZIYOEFAPSA-N	516.675	3.484	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3O[C@@H](C[C@](C)(O)[C@H](O)CC[C@]3(C)OC(=O)CCC)[C@@H]2[C@](C)(O)[C@@H]1OC(C)=O	2356791840	JAPZFQMJTVWWDH-IFEQLYKNSA-N	570.720	3.064	0	1	KGAF	
O=C1NCN(c2ccccc2)C12CCN([C@H](c1cccs1)c1nnnn1-c1ccc3c(c1)OCCO3)CC2	72137896	VUJNCNZUOLQQPV-XMMPIXPASA-N	529.626	3.013	0	3	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	758310	NESHYXMXCWIZJU-JYFHCDHNSA-N	552.672	3.242	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H]1Cc2ccccc2CN1CC(O)CN1Cc2ccccc2C[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C)C(=O)NC(C)(C)C	27627133	BYOWPXHGRRGXTL-WDKGQIBQSA-N	718.984	3.312	0	1	KGAF	
O=C(Cc1cccs1)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc4ccccc4s3)CS[C@H]12	27760258	GPHAFXZAUZEZOR-QFBILLFUSA-N	503.652	3.431	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@H]2CCCC[C@@H]2Cn2cncn2)CC1)[C@H]1Cc2ccccc2CN1	28379694	IGHTWKPRGHQWSS-KLFPRNLRSA-N	590.172	3.077	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)c4ccc(Br)cc4)n(C)n3)nc2n(CCC)c1=O	28567738	YHPLRJJANVRWSC-UHFFFAOYSA-N	529.395	3.131	0	1	KGAF	
COC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1	28712142	OQUITAZKWLLMFX-UHFFFAOYSA-N	508.585	3.227	0	1	KGAF	
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	42834897	PIUDCIPLFBTYSP-SDQFGTBNSA-N	596.721	3.241	0	1	KGAF	
COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@H]3CO)cc2OC)ccc1O	71316647	LCXGTSCVCJANHX-XKIICCMRSA-N	584.618	3.115	0	1	KGAF	
C[C@@H]1C(=O)[C@H](Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1	72141472	DCUFGSARDJXTJV-NQIIRXRSSA-N	560.076	3.109	0	1	KGAF	
CN1C[C@@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3cccc(F)c3)C(=O)C(=O)O)ccc21	73274067	DQCJRHMCCRKYTG-MHZLTWQESA-N	506.534	3.394	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236653	WDPPQEJFZLZMCJ-AVCGJXAMSA-N	535.110	3.029	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CCN(CC(C)C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O	95554202	WGTHEIXUFRAKFQ-FAQZDJIUSA-N	581.758	3.345	0	1	KGAF	
O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1	95576228	KOJJXOLRRLWLNJ-XMMPIXPASA-N	526.634	3.411	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95581846	VYEBALSIYGLDQK-SLUOTGAWSA-N	799.805	3.124	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O	95689050	PGMRKFIOHDIEMF-HHJKRLRDSA-N	501.599	3.417	0	1	KGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1ccncc1)O2	95703537	NLFSWGHGYXLIAA-OSWQYVSFSA-N	504.587	3.145	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95852567	BTLFULALILTTIG-XWXLMPLOSA-N	509.603	3.116	0	1	KGAF	
CCc1cc(-c2nc(O)c(C(N)=O)c(=O)[nH]2)nc([C@H]2CCCC[C@@H]2C(=O)NCc2ccc(Cl)c(Cl)c2)n1	98208331	SLGIPMWTTPZXTJ-GJZGRUSLSA-N	545.427	3.491	0	1	KGAF	in-vitro
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC[C@]2(C(=O)O)C[C@@H]1O	100829679	JAJHTUPNVRLALX-XIGASRGSSA-N	650.850	3.001	0	1	KGAF	endogenous,in-man
COc1ccc(-c2cc(C(C)(C)C)c(OC)c3cc(N4CC[C@H](CNS(C)(=O)=O)C4)cnc23)c(=O)[nH]1	103268733	HKFRVBQCLKAHLY-MRXNPFEDSA-N	514.648	3.280	0	1	KGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1	104332716	UHFAMWBXMIPQHS-FTJBHMTQSA-N	538.714	3.246	0	1	KGAF	
CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	104459122	XJVYNUWJAWLRQE-PMERELPUSA-N	622.786	3.282	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCc1ccccc1	104526937	DVBMPLXKBLZJGC-HPQIJTKRSA-N	551.684	3.342	0	1	KGAF	
CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C2)cc1	104589137	RVSRYBAUMMLXLE-KWXIBIRDSA-N	551.684	3.380	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)CCc3ccc(F)cc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105122094	PVADORZQPJUEEY-NRFANRHFSA-N	538.624	3.418	0	1	KGAF	
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	299805731	AKCZYLVRRRRJPS-RSYPIZBLSA-N	610.641	3.247	0	1	KGAF	
C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1	299876622	FZWAELUJCCSRLC-XCRWMPKNSA-N	502.611	3.491	0	1	KGAF	
Cc1ccc2nc(Cl)c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2c1	587289660	GGAXIQQPSPPSJH-LUPWXANFSA-N	622.026	3.147	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(C(F)(F)F)nc4ccccc24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290466	WECOQBRNBYKPGF-JKMOPHCZSA-N	641.551	3.204	0	1	KGAF	
Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587299267	SHXMDVFFKHWSDO-HLBNEDALSA-N	709.752	3.051	0	1	KGAF	
C[C@H](Cc1ccc(C(C)(C)C)cc1)[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310103	FNSUEAJUDYGGBO-VSUHBKPQSA-N	620.695	3.441	0	1	KGAF	
CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587842216	SWBHPALPCGJZFL-FYSMJZIKSA-N	555.466	3.340	0	1	KGAF	
CCn1ccc(C(=O)C[C@@]2(C(=O)OC)c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)n1	963795514	HSSAEMXROZFVLZ-PMERELPUSA-N	558.591	3.310	0	1	KGAF	
COc1cccc(N2N=C(C(N)=O)[C@]3(CC2=O)c2cc(O)ccc2CCN3c2nc(Cl)nc3c2ncn3C(C)C)c1	963913791	DKZIEKWUKVESHD-NDEPHWFRSA-N	575.029	3.311	0	1	KGAF	
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]6OC[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	2356284943	HGUUEBLQXKUYIA-WWXBSCSMSA-N	750.967	3.377	0	1	KGAF	
C[C@@H]1C[C@@H](O[C@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@@H]2O)Cc2cc(O)cc(O)c21	2356544890	HSSDDGQDMDJKGU-ZKEOSBDNSA-N	648.661	3.272	0	1	KGAF	
CO[C@@H]1CC[C@](C)(OC(C)=O)[C@H]2O[C@@H](C[C@]1(C)O)[C@@H]1C(C)=C[C@H](OC(C)=O)[C@H](C(C)(C)OC(C)=O)[C@H]12	2356631390	AHKUMYSJYWDQBH-MHOLDPRLSA-N	510.624	3.107	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2c(O)c1C(=O)CCc1ccccc1CCc1ccccc1	2356745067	ARFHEPSANFRZME-UFDRNHFFSA-N	616.663	3.331	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=O)[C@H](OC)[C@H](O[C@@H]2C[C@H]3C[C@H](C)C=CC=CC[C@H]4O[C@@H](C[C@@H]4C)[C@H](O)C[C@H]4OC(=O)[C@](O)([C@H]4O)[C@H](OC(=O)CCC)C[C@@H](C2)O3)O[C@@H]1C	2356793235	KIWWVCGNBUPTFW-ZDRPBTKCSA-N	794.932	3.166	0	1	KGAF	
C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCOCC1	72121297	MOBMQDUINFRIKU-OKHRZSFNSA-N	564.086	3.060	0	3	KGAF	
COc1nc(=O)n(CO[C@H](CO)CN2C(=O)c3ccccc3C2=O)cc1Cc1cccc(OCc2ccccc2)c1	1617229	SPIQCAZTDLEAJN-VWLOTQADSA-N	555.587	3.053	0	1	KGAF	
CC[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	14942885	DQMCOXURPZMVFV-VMYGDBAISA-N	591.815	3.446	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1C[C@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	26986351	KWJAFFUEDWUZAR-AADAKZITSA-N	649.833	3.041	0	1	KGAF	
N=C(N)NCCC[C@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCCN1	36285351	AIBOPTDBFGOAQA-SYQUUIDJSA-N	584.765	3.459	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C(=O)c2ccc3c(ccn3C)c2)NC1=O	36350339	XDKIIJAVVREZPB-SEEOCOAYSA-N	621.779	3.186	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	82166226	ICQXOJDBELXGIV-WDDWZANVSA-N	520.674	3.254	0	1	KGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCCC1)CC3)NC[C@@H]1CCCO1	82201128	QRUOIFTUQIYHBK-NRFANRHFSA-N	517.630	3.152	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](C/C=C/c1ccccc1)C(=O)N[C@H](C(=O)NC[C@H]1O[C@H](O)[C@H](O)[C@H]1O)C1CCCCC1	84726531	IEEZCRPFZGFDJL-HBFRHXTNSA-N	709.881	3.213	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@@H](C)[C@@H](OC)CN(C)C3=O)c1	95690385	CTXMNAKEZUVJQX-BXOOBUKZSA-N	610.733	3.466	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@H]1C	95691572	IFTYRDLVJFCQIR-HOZJOUCCSA-N	615.627	3.366	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95754227	CCERUAOHUBIFKB-SWYRRKHMSA-N	621.803	3.327	0	1	KGAF	
COc1cc(C[C@H]2CO[C@H](c3ccc(O[C@@H](CO)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@H]2CO)ccc1O	103282010	MWGNJVCCJCKLGJ-MMYMTLEZSA-N	556.608	3.136	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CO)CSCNC(C)=O)cs1	104943615	NKMSUKMDXUCFBM-LJQANCHMSA-N	543.671	3.117	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)nc(NC[C@H](C)O)c2cc1OC	105114629	SCWHOSYKBIGDFS-HNNXBMFYSA-N	530.423	3.165	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)c4ccc5[nH]nnc5c4)CC3)nc(NCc3ccco3)c2cc1OC	105125170	LBSPFHMHWDUKTD-UHFFFAOYSA-N	528.573	3.476	0	1	KGAF	
CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	167259060	NNMWYVILJDPOIT-NRFANRHFSA-N	510.591	3.184	0	1	KGAF	
C/C(=C\CC[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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)CO	299854139	UTTXMCFEQIEWFA-QPBBTJJSSA-N	638.883	3.297	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2ccc(Sc3ccccc3)cc2[nH]1	587221000	HLATWFVUUVBXKA-XFAGBWLFSA-N	552.701	3.207	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OCc4ccccc4)cc2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289434	DQUFOJTUQYJIES-ZRNVJYDMSA-N	646.620	3.355	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccc(Cl)nc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292704	YCIVPJVMWKXVGB-DVOYKVTHSA-N	673.071	3.033	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Br)ccc2I)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293619	NJWZNXSIIJYUDS-ABPSVTMWSA-N	727.298	3.004	0	1	KGAF	
CC(C)(C)OC(=O)N1CCCc2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc21	587300318	ARHWIGBNXIMJRL-HJSWHDQHSA-N	677.703	3.325	0	1	KGAF	
Nc1c([C@]2(c3cccs3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2ccccc12	587315802	AXVRFGISASUIHT-WPJAWQFDSA-N	659.669	3.230	0	1	KGAF	
C[C@@]1(c2ccc(-c3ccc(C(=O)O)cc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587321856	VAHHBGNGBBVTMQ-JLJSDRHTSA-N	656.640	3.177	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12CCNc1cccc(Cl)c12	961950093	LDJOCNXYTZMHNC-QEMZJVQQSA-N	533.028	3.091	0	1	KGAF	
COc1ncc(-c2ccc3ncc(-c4nnc(CCN5CCOCC5)o4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857557733	CMCWCTRYQFJGBW-UHFFFAOYSA-N	597.604	3.409	0	1	KGAF	
O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)CCc1ccccc1)C2	1857591373	BHBJACQYJUTQQR-RUZDIDTESA-N	503.668	3.415	0	1	KGAF	
COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12	1857606190	PKQQHRNSGCIMJP-GKHOPGLKSA-N	664.848	3.051	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2C=CCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1857627896	NTJPDCDVACGKEF-WSHBGFIESA-N	546.712	3.369	0	1	KGAF	
CCC[C@H](CCCO)CCC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@](O)(C=C[C@@H]2NC[C@H](C)O)[C@@H]1OC(=O)C(=Cc1ccc(O)c(OC)c1)C[C@H]1c2cc(CCO)ccc2CC[C@@H]1CO	2356485700	PLSHFYWPSIPVAF-UIRVEKDXSA-N	825.993	3.197	0	1	KGAF	
CC[C@H](CO)CC[C@@H](C[C@@H](CCc1cc(OC)c(O)cc1C1=CCNC(N)=C1)OC(C)=O)OC(C)=O	2356847508	OWYIIJVTFGOJKJ-AJSBUHFISA-N	504.624	3.172	0	1	KGAF	
COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(Br)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1	95601956	XJVBKBIQWPYWQC-WHSLLNHNSA-N	556.479	3.390	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(N)=O)ccc1O2	768081	RDAZMQNGPDUTTI-AHWVRZQESA-N	534.657	3.424	0	1	KGAF	
CC(=O)Nc1ccc([C@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cc1	28527215	ATGORNGJKHFGTD-ZONZVBGPSA-N	518.658	3.367	0	1	KGAF	
Cc1nc(N)[nH]c(=O)c1N1CCN(c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)CC1	29553713	MLPBPEWLQDOXEX-UHFFFAOYSA-N	544.681	3.378	0	1	KGAF	
CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CCCCc1ccccc1	29568658	WBUCKVCCEFZDIU-HTLVZCCDSA-N	551.684	3.206	0	1	KGAF	
N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4cc(CCC(=O)O)ccc4O)c3O)nc2c1	34804652	JKEOPMXBKVIWRX-OAHLLOKOSA-N	532.509	3.252	0	1	KGAF	
Cc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1	43523965	DVXCGPIIIZNWKY-SSEXGKCCSA-N	573.604	3.115	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(COC)CC3)n2)CC1	49694978	VUBSORCAQRSHGI-SANMLTNESA-N	638.766	3.441	0	1	KGAF	
O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC(F)(CNS(=O)(=O)C(F)(F)F)CC1	49756431	BJSKDMOWRPAVMK-UHFFFAOYSA-N	597.005	3.244	0	1	KGAF	
CC[C@H](NP(=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)N[C@@H](CC)C(=O)OCC(C)C)C(=O)OCC(C)C	49783730	ZJGPXWNRLBUSIK-AZXNSQLWSA-N	613.628	3.419	0	1	KGAF	
CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(I)c2)c1-c1ccccc1	72138046	CTOWPVTYZJLDOC-UHFFFAOYSA-N	624.442	3.072	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1	82213859	NRECQANAGCRJLV-VJTSUQJLSA-N	521.639	3.462	0	1	KGAF	
CSC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1	95541647	SYBBTHOCKLMQMZ-ZTJXOPACSA-N	751.954	3.284	0	1	KGAF	
CC(C)[C@H](NC(=O)CNC(=S)Nc1ccccc1F)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1)C(C)C	95549521	HOEGJTXVWUFQOC-RMFXYIPJSA-N	782.915	3.187	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95602710	UZJLXWXORSFUFR-BVFVYWQFSA-N	564.726	3.352	0	1	KGAF	
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)c4ccco4)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]21)C3(C)C	95610782	ASYSDTYYLGXHIZ-FRFUXJAGSA-N	811.834	3.228	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]1C	95688624	UCVRUKRGUKDLJG-HOOSLVGPSA-N	515.582	3.057	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95693800	KGYIFIZLZVXLPC-WYEJZRMESA-N	501.599	3.417	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1	95850601	XVYOOKZSJKWNFH-IQLGONJTSA-N	599.692	3.456	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O	95852872	GAZXHMFIMHCKKU-KRHPZPPWSA-N	576.760	3.381	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2	104341684	QMPLOKJGPGOIMT-ROSOWXQZSA-N	560.736	3.402	0	1	KGAF	
COc1cc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc(OC)c1	104487269	RMKSDWVSIGGEPB-FQLXRVMXSA-N	559.663	3.321	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)CCc4ccc(F)cc4)C3)nc(NCCCN3CCOCC3)c2cc1OC	105132020	XOWYKSJBARQAQK-QHCPKHFHSA-N	566.678	3.248	0	1	KGAF	
Nc1ncc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1	114979401	WBZUSSRCVZEXPT-HSZRJFAPSA-N	514.051	3.378	0	1	KGAF	
COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(O[C@@H]5O[C@H](COC(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	162221106	IVTDVPBEFUNMCO-ANHVYHQPSA-N	730.716	3.166	0	1	KGAF	
COP(=O)(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC	169319561	WIPHPCNULLJMBS-LJWNLINESA-N	657.705	3.147	0	1	KGAF	
CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(C(F)(F)F)cn4)o3)cc2Cl)CS1(=O)=O	208957018	SMSPJNIMZPNYEZ-INIZCTEOSA-N	506.919	3.337	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CC[C@H]2C=CC=C[C@@H]2C1	253640404	LXQHAGZZTQHHEO-XDZXDJIYSA-N	552.716	3.362	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1[C@@H](C)C(=O)[C@@]23C[C@H](C)[C@H](OC(C)=O)[C@]2(/C=C(\C)[C@@H](OC(C)=O)[C@@H](O)[C@H]2[C@@H]1C2(C)C)O3	255223023	KNZSNFVGYLSDFW-WJNNQZIFSA-N	532.630	3.074	0	1	KGAF	
CO[C@H]1C[C@H](O[C@@H]2CC3=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@@]5(CC[C@@H]4[C@@]3(C)C[C@H]2O)[C@H]67)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1	255286093	YXLVNOKXFPNDMG-NSLCHJNTSA-N	778.933	3.232	0	1	KGAF	
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	299812616	VPUNMTHWNSJUOG-YQBFKKOYSA-N	534.690	3.110	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2ccc(F)cc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289078	BTWMMQXMQZJIEI-NDEKLWFNSA-N	634.584	3.118	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(OCc4cccc(F)c4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293490	IFEBVOVFZUGJKW-XJSBJYOESA-N	646.620	3.355	0	1	KGAF	
CN(C)CCN1C(=O)[C@@]2(N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2cc(Br)ccc21	962690490	AWDPFQUVURWTNZ-UWJYYQICSA-N	530.316	3.358	0	1	KGAF	
Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1	1857534554	BWABCZVXLMPZBX-VWLOTQADSA-N	552.701	3.492	0	1	KGAF	
Oc1ncnc2c(-n3cc(CCN4CCC(c5ccc(CCN6CCOCC6)cc5)CC4)cn3)nccc12	1857565373	NLYFSJWBMSCWSU-UHFFFAOYSA-N	513.646	3.213	0	1	KGAF	
COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2F)COC3)cc1NS(C)(=O)=O	1857604023	LMYUCGSFQCEING-UHFFFAOYSA-N	523.627	3.160	0	1	KGAF	
CO[C@@H]1CO[C@@H](O[C@H]2[C@@H](OCC[C@@H](CC[C@H](C)[C@@H]3C[C@H](O)[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C(C)C)O[C@@H](CO)[C@@H]2O)[C@H](OC)[C@@H]1O	2356337609	YAWQNZMGMZHUNP-ICPOKXBOSA-N	757.015	3.254	0	1	KGAF	
CC(C)(O)[C@H]1Cc2c(cc3oc([C@H](O)CCNC(=N)N)c(Cc4ccc(NO)cc4)c(=O)c3c2OC2CCCC2)O1	2356385112	SBXANIVCXPBVLL-ZJSXRUAMSA-N	566.655	3.487	0	1	KGAF	
CC=C1C(C=c2[nH]c(=Cc3[nH]c(C=C4NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC(=O)[C@H]1C	2356442172	QVPOTJRAOZCXTH-IBGZPJMESA-N	586.689	3.364	0	1	KGAF	
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](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@@H](O)[C@H]1O	2356555452	WDJUZGPOPHTGOT-YBUJBJIASA-N	764.950	3.247	0	1	KGAF	
C[C@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C	2356692889	ODTTULMJKJGJMN-ZLQVSHCISA-N	638.883	3.128	0	1	KGAF	
C[C@H]1CCC([C@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@]32C)=NC1	2356747710	RNAUMZTYLWINNH-SIEYKKPZSA-N	577.803	3.308	0	1	KGAF	
CCCCCC[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@H]1O)Cc1cc[nH]c1	2356834815	KEXPPECJEUEPRT-WFZUJGNXSA-N	721.804	3.289	0	1	KGAF	
CN[C@H](CCO)[C@@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](On2cc3cc[nH]c3c2-c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356837255	LINMZZPGGYNLSR-VBBDCLFPSA-N	797.814	3.270	0	1	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2	777684	JWQSBMSDUQBOET-ILBGXUMGSA-N	538.714	3.399	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1N)C(=O)c1ccccc1	4202124	RXUJHLUPWHVOPH-IAPPQJPRSA-N	528.653	3.276	0	1	KGAF	
COc1ccc2c(c1)[C@](O)(CNCC1CCN(CCNS(=O)(=O)c3cccc(Cl)c3C)CC1)CCC2	13439718	UGNXFZIICZYMBF-HHHXNRCGSA-N	536.138	3.461	0	1	KGAF	
CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN)CC2)c(C(C)C)c1	14881109	WATXEHGLYJKXOF-MUUNZHRXSA-N	612.841	3.250	0	1	KGAF	in-vivo
COc1cccc(-c2cn(-c3cccc(C(=O)NCCC[P@](=O)(O)CP(=O)(O)O)c3)c3ncnc(N)c23)c1	26827883	WPHZYJBOBGWCTR-UHFFFAOYSA-N	559.456	3.204	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccsc2)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O	28473991	AGHBAKADTCMYIY-RCZUJUSPSA-N	662.731	3.420	0	1	KGAF	
Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@@H]1CC(O)=NS1(=O)=O	28977687	WKMAICJDDONBOR-ZPJFYFFZSA-N	706.840	3.388	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1	29125472	XOPHHKQWDWBCDG-DCSNJQJVSA-N	729.702	3.354	0	1	KGAF	
CCn1c2c(c(=O)n3ncc(C(=O)Nc4ccc(C(=O)OC)cc4)c13)CN(Cc1ccc(OC)cc1)CC2	34871690	ZCPJJZRRNXZVMP-UHFFFAOYSA-N	515.570	3.122	0	1	KGAF	
CC(C)(NCCCO)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O	43641138	XUMMVMLVFBMVNO-AREMUKBSSA-N	553.667	3.249	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CCO	49672488	KLRKDOAZOTXYQB-VFFCPPKBSA-N	629.758	3.308	0	1	KGAF	
CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)OC(=O)[C@@H]1C	49898654	GGYQVLOCMGQKAQ-DUUHMJOYSA-N	643.807	3.059	0	1	KGAF	
COC(=O)N1Cc2ccccc2C=C1C(=O)NCCCC[C@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1	70463473	KDTCSANVXICYGC-XMMPIXPASA-N	558.701	3.186	0	1	KGAF	
CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1	82143777	AEEDRGKZVXRTOQ-QUCCMNQESA-N	525.650	3.489	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1	82236752	HCOIXJCNLLKBOR-DNQXCXABSA-N	527.065	3.353	0	1	KGAF	
CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2)[C@@H](O)[C@H](O)[C@H]1O	85489597	BHSVDQVFIJKLMO-AGQLDSIKSA-N	784.860	3.081	0	1	KGAF	biogenic,in-vitro
CN(C(=O)[C@H](CCCCNC(=O)/C=C/c1cccnc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O	95608904	USWDPRRJNGKNQG-FSFYEVLASA-N	852.990	3.340	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCC(=O)O	95609572	AMIZGVJLOOQAEV-JUZBSFEJSA-N	768.974	3.393	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1	95726636	SQOMVNYVTKQJPF-MHPIHPPYSA-N	534.650	3.146	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CCOCC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95834236	PONAXCTYUQIVCB-OUDXUNEISA-N	568.671	3.444	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1	95901425	WERZBRNJFLNQTM-ZDOYKXOFSA-N	530.577	3.411	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)CO	100727793	WMAVLUSBTYUOER-LJGDZFJRSA-N	541.645	3.470	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	100829556	ZOUJKJNUAOXJGL-HGXLQWFTSA-N	650.850	3.001	0	1	KGAF	endogenous,in-man
COc1cc2nc(N3CCCN(C(=O)c4cc(OC)c5ccccc5n4)CC3)nc(NC[C@H](C)O)c2cc1OC	105123373	NPDOXZQTEHIEQF-SFHVURJKSA-N	546.628	3.349	0	1	KGAF	
Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cn1	141935254	OVFNJOOCMRIBEK-SANMLTNESA-N	518.574	3.043	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4nnc(C)o4)c(F)c3)c2C1=O	142197017	DVTZVCUNQPODKU-AWEZNQCLSA-N	554.583	3.476	0	1	KGAF	
COc1cc([C@H]2[C@@H](C(=O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C	169690797	FBEAOSKQLLDCIF-ZEQRLZLVSA-N	514.644	3.465	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCCC(C)(C)C)C[C@H]3C[C@H]32)c2ccc(OCc3ncccn3)cc12	210420058	BIKRGYUAJVUJGP-YSZBQJHXSA-N	518.618	3.150	0	1	KGAF	
O=C(O)CNc1ccc(-c2cnc(N3CCOCC3)c3nc(COc4ccc5ccccc5n4)cn23)cn1	222031320	BABWOKIWSMXDMB-UHFFFAOYSA-N	511.542	3.252	0	1	KGAF	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN[C@@H]2[C@@H](O)CCC[C@H]2O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	253634878	VNISQMWQQLBEIL-TXMMTOMZSA-N	680.924	3.124	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O	253680085	XHIDRVCCMYQHQX-CIEVZJJWSA-N	501.071	3.312	0	1	KGAF	
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](OC=O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C	255278211	WWGXDFBQKKJFNA-PBMRPGHASA-N	666.893	3.476	0	1	KGAF	
CCC[C@H]1OC(=O)CCCCCCCCCCCCCCC=CC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC1=O	299804978	CCPSYWYRGCOAMY-WQGQLRQUSA-N	543.742	3.040	0	1	KGAF	
COc1cc(C(N)=O)cc(-c2nc(N3CCOCC3)c3cc(OC)c(OCC4CCOCC4)cc3n2)c1	299857189	DUUYMOAWROFJTM-UHFFFAOYSA-N	508.575	3.055	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(CCO)cc2[nH]1	587181335	YJWRLHCXQGISON-CYBMUJFWSA-N	549.150	3.255	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Cl)cc1OC(C)C	587285233	PLOUDWJWVHOOIZ-JQEKMVKZSA-N	645.057	3.086	0	1	KGAF	
COC(=O)c1cc([C@]2(c3ccc(Cl)cc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C	587286428	QIHULCLAGDJNMG-RRCJXQQSSA-N	728.534	3.272	0	1	KGAF	
CC[C@@H](C)CN(C)c1ccc(F)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295787	WCTIMBZZWSAYAP-ALMRDRIWSA-N	639.673	3.259	0	1	KGAF	
COc1cc(OCc2ccccc2)ccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308779	ULDNEHZDAKIQTE-BGQHGEOJSA-N	658.656	3.225	0	1	KGAF	
C[C@@H](c1nc2ccccc2s1)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587322683	WPNXRGVJOYQHJB-FAIMXNHHSA-N	621.664	3.068	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1	587843730	KDFNGXZWYFAWLM-MQWOPBJLSA-N	545.434	3.402	0	1	KGAF	
CCOC(=O)CCC[C@]1(c2cccc(OC)c2OC)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961947201	CBERMQLCLCCKDJ-AZRGUZCDSA-N	631.726	3.372	0	1	KGAF	
O=C1c2ccccc2C(=O)N1CCN1C(=O)[C@]2(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c2ccccc21	962670956	RMOAMYIIVBPWKC-ACHIHNKUSA-N	546.583	3.220	0	1	KGAF	
C[C@]1(c2cc3ccc(F)cc3oc2=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963699455	CEZAADFZXNCUFY-MOMDTQCHSA-N	516.525	3.228	0	1	KGAF	
NC(=O)c1nn(-c2ccc(C(=O)NC[C@@H]3CCCCN3CCOCCNc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1	1857554628	XCRTYJKBXRNWFO-QPQHGXMVSA-N	954.924	3.362	0	1	KGAF	
O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3ccccc3)CC2)CC1)c1cc(C2CC2)on1	1857565124	SQGOVOAUUGBLLJ-AQYVVDRMSA-N	500.665	3.425	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O	2356388221	XAIMRQJRAHWSLF-VPHGNCQZSA-N	569.655	3.279	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(C(=O)O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]34C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	2356730514	NHNCGDBQRLSXBG-GPYGCONRSA-N	764.994	3.344	0	1	KGAF	
CC(=O)Nc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@@H](OCc3ccccc3)[C@@H]2NC(C)=O)cc1	2356738810	BRRLZBJNADMRRF-ABVIYVDXSA-N	534.609	3.417	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)NCCn3ccnc3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	2356762649	LILGUANWHZEDKL-NEKDWFFYSA-N	577.682	3.312	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@@H]2O[C@]34CC(=O)O[C@H](c5ccoc5)[C@]3(C)CCC(=O)[C@]4(O)C[C@@]21C	2356861335	UHRURNYDVVBBBS-ISAHDYDPSA-N	546.613	3.443	0	1	KGAF	
O=C(N[C@@H]1CCCNC[C@H]1NC(=O)c1ccncc1)c1ccc(C(=O)c2cc(N3CCCCC3)ccc2O)cc1	14948574	VXVVBHZWCMDJPJ-KAYWLYCHSA-N	541.652	3.289	0	1	KGAF	in-vitro
CO[C@@H](C[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]1O)[C@H](C)Cc1csc(C)n1	26818861	UOURIRGVVRCVHL-GRPUDWNYSA-N	527.724	3.471	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOC2)OC2CCCC2)cc1	28465431	JKDFYDZDPMZNMV-DMTNHVFBSA-N	548.658	3.047	0	1	KGAF	
Cc1c(CN(C)C[C@@H](O)c2cc[nH]n2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12	28822548	KSUYDMRWCSUONH-LJQANCHMSA-N	500.024	3.380	0	1	KGAF	
COc1cc([C@@H]2SC[C@@H]3C(=O)N4[C@H](c5cc(OC)c(OC)c(OC)c5)SC[C@H]4C(=O)N32)cc(OC)c1OC	28823757	BSESKALUIYIAGI-UNPXMHCQSA-N	562.666	3.337	0	1	KGAF	
CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1nc3ccccc3n1C)C2	28864149	UJIDFRPEHKUDFQ-UHFFFAOYSA-N	599.686	3.351	0	1	KGAF	
Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)[C@@H]3CCCN3)CC2)c2ccccc12	35242682	GKEJTJFRAKDFAV-VWLOTQADSA-N	520.655	3.422	0	1	KGAF	
CN1CCN(C(=O)Nc2cccc(/C=C/c3[nH]nc4cc(N5CCCC5)c(NS(C)(=O)=O)cc34)c2)CC1	49069347	OAIDOYYRSBXKJG-CMDGGOBGSA-N	523.663	3.484	0	1	KGAF	
O=C(CNC(=O)[C@H]1CCCN1C(=O)/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1F	49781309	OUPKFXWONMZSJI-KPVMHDRFSA-N	574.628	3.129	0	1	KGAF	
O=C(NCc1nc2ccccc2[nH]1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	95597085	JUFDEMOPYUYZAX-UHFFFAOYSA-N	552.566	3.281	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O	95847694	HVZAAXCGJPPTNA-SWYRRKHMSA-N	545.725	3.161	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95856521	KAIFSXNQEUFTRX-KABRZNFWSA-N	615.709	3.485	0	1	KGAF	
CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104360982	APXZIOOHIBLADZ-VPUSJEBWSA-N	614.143	3.283	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2CCSC)cc1	104371444	REEBTTVTTXMDFM-AOYPEHQESA-N	554.713	3.018	0	1	KGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccccc1F)CC3)NC[C@@H]1CCCO1	105228375	INKVMVNCFMHGQH-IBGZPJMESA-N	529.572	3.437	0	1	KGAF	
C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CCS(=O)(=O)CC2)c1-c1ccccc1	147137941	MFGUSQRABAVVFV-INIZCTEOSA-N	545.600	3.328	0	1	KGAF	
Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)N(CC(=O)N2CCOCC2)Cc2ccc(Cl)cc2)c1	149194728	MLDFIPPSVHQBPV-NDEPHWFRSA-N	512.050	3.378	0	1	KGAF	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](n5cnc7c(N)ncnc75)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	169302249	XMNZCJNFFQHXDQ-DNNHTGRASA-N	605.736	3.150	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O	169370416	TVUQUDJOLFMOKT-QVKDEGTFSA-N	534.701	3.379	0	1	KGAF	
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	238742890	ZIKZPLSIAVHITA-HYDYYIDVSA-N	532.586	3.210	0	1	KGAF	
CC1(C)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)C2=C3[C@](C)(O)[C@]4(C)CC[C@@]3(CC[C@]21C)C(=O)O4	255256218	OSIDLDPMOLEZFU-ZTJFJXFHSA-N	618.808	3.377	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	299887015	YEFZNLMBBVBMCZ-ZRJLEYOISA-N	594.709	3.079	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(Br)c(O)c4[nH]3)cccc12	586934774	IVKPCQSFIMOACU-INIZCTEOSA-N	532.420	3.145	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)nccc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203604	FTDWORAKWYBUOR-HWIKTNENSA-N	546.628	3.288	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(Br)c2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283138	QYDPDELHWFBPCY-IWSDUILQSA-N	635.847	3.053	0	1	KGAF	
CCOc1c(Cl)cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Br	587283168	RBYAOSWQQSSLMQ-MEHXXGFCSA-N	679.900	3.452	0	1	KGAF	
COc1cc2c3c(c1)O[C@@]1([C@@H]4[C@@H]5C(=O)[C@@H]6[C@@H]1[C@@]1(Cl)[C@@]4(Cl)C(OC)(OC)[C@@]5(Cl)[C@@]61Cl)[C@@H](C2)C3=O	587421721	RELQRGKZUVJPAM-BJZUOMENSA-N	532.203	3.183	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1	587820336	CTTMTIBYYFBQLG-QJLBIRGFSA-N	590.530	3.291	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(C)c1cccc2c1CCC2	961946310	BOQUZBNDXQIGKZ-QYDYLWNGSA-N	511.622	3.130	0	1	KGAF	
CN(C)C(=O)c1ccc2c(c1)[C@@H](c1cc(Br)ccc1OCC(=O)NCC(F)(F)F)NCC2	962925448	NABWOMUQLDNQKW-FQEVSTJZSA-N	514.342	3.443	0	1	KGAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C[C@H]3CN(CCO)C[C@@H]3C2)c(-c2cncnc2)c1	1772635954	RRQYULJTSGQGOU-RTBURBONSA-N	514.508	3.050	0	1	KGAF	
COc1ncc(-c2ccc3nc(-c4nnc(CCN5CCN(C)CC5)o4)cn3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857592916	IMLJIRLADUYJFO-UHFFFAOYSA-N	610.647	3.324	0	1	KGAF	
CC1(C)NCCOc2ccccc2C=CCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O	1857743582	QHCLGONIMQXKQY-DEOSSOPVSA-N	553.103	3.387	0	1	KGAF	
CC[C@H](C)[C@H](N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)c1cc(-c2sc(NC(=O)c3ccc(F)cc3)nc2C)n[nH]1	1911577582	YGLRAPRMUFAUAA-ZCBKYHRASA-N	787.875	3.462	0	1	KGAF	
CCOC(=O)C[C@@H]1OC(C)(C)C2=C1C[C@@]13CC[C@]4(C)C(=O)[C@H](C)[C@@H]5[C@@H]6OC(=O)[C@H](C)[C@@H]6O[C@@](O1)(C(=O)[C@@H]3[C@@H](OC(C)=O)C2)[C@H]54	2356467306	LFFSDTHWFZQTRP-IEZCMKOSSA-N	614.688	3.001	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@@]2(O)[C@]2(O)CC[C@@](O)([C@H](C)OC(=O)c3ccccc3)[C@@]12C	2356533912	DHPOAXYZYAJYEU-BAFPWSIASA-N	530.658	3.138	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C3=CCCC3)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@@H]1O	2356617818	SEQQRQXLEYVBFC-ZKAIDWJOSA-N	755.987	3.371	0	1	KGAF	
CC[C@H](O)C=CC=CC(=O)O[C@@H]1C(=CC(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@H]3C[C@@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4CC(=CC(=O)OC)C[C@@H](C=CC(C)(C)[C@@]1(O)O2)O4)O3	2356647206	FHGLMEYTRPWSLO-JJTDRZNTSA-N	921.043	3.251	0	1	KGAF	
CC(=O)O[C@@H]1C=C(C)C=CCNC(=O)C=C[C@H](C)[C@@H](C(C)C)OC(=O)C2=CCCN2C(=O)c2coc(n2)CC(=O)C1	2356653070	ZPSONGUXJXUVBP-QHLUZPDOSA-N	567.639	3.230	0	1	KGAF	
CC(=O)O[C@H]1[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)O[C@@H](C)[C@H]1O	2356662503	SJQRDMUOSJYDSZ-NJQDFBCJSA-N	620.563	3.324	0	1	KGAF	
COc1cc(C=C(C[C@@H]2c3cc(CCO)cc4c3C(=C[C@@H]2CO)[C@H](CC(C)C)CC4)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@H]3CNC[C@@]2(O)O3)ccc1O	2356773294	VWRYAUHLDBUNSC-SURQUQGASA-N	721.844	3.002	0	1	KGAF	
CNCO[C@]1(CNCNC[C@H](C)O)Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)c2c1[C@@H](C3)[C@H](c1ccc3c(c1)=CCN=3)C=C2	2356822486	FVYVGKDCLIIPSP-LSFMFGFVSA-N	788.942	3.449	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Cc3ccccc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	66165778	QQXZXNJCDPXRPM-OREGWCPLSA-N	565.692	3.409	0	3	KGAF	
COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(Cc2ccc3c(c2)OCO3)C1=O	199743022	VYURBKHIGNOQGM-AXIVWRQASA-N	544.645	3.183	0	3	KGAF	
CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	788277	ZCMGLPPFESANPQ-SXOMAYOGSA-N	593.700	3.313	0	1	KGAF	
COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Br)c3)oc12	1835490	VRPBZDKLTAZZES-FCHUYYIVSA-N	541.398	3.488	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(N)=O)ccc1O2	4360516	FWHGAHANHYWOIS-MHZLTWQESA-N	575.710	3.257	0	1	KGAF	
CCC[C@@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]1Cc1ccc(O)cc1	15894701	LFFMQALXZHQVRC-AWCRTANDSA-N	541.648	3.332	0	1	KGAF	in-vitro
COc1cccc(OC)c1C(=O)N1CCC2(CC1)C(=O)N(CC(=O)NC1CCCCC1)CN2c1ccccc1	16647027	JFYYBQZOTFSCHQ-UHFFFAOYSA-N	534.657	3.434	0	1	KGAF	
Cc1nn(C)c2ncc(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc12	27075134	JZVBSCXBZJRRCG-CQOVWVSHSA-N	681.882	3.062	0	1	KGAF	
O=C(C[C@@H]1CCNC[C@H]1Cc1cc(CN2CCCCC2)on1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	50966478	QEBJUYRPBPVXKT-FCHUYYIVSA-N	520.678	3.326	0	1	KGAF	biogenic
CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(F)cc1F)CC3	82201329	JJUHAFMONYNPIZ-KRWDZBQOSA-N	527.572	3.010	0	1	KGAF	
CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@]2(C)C[C@@H](C)[C@H](O2)[C@@H]1C	95547846	QZKVUMRMGODQNB-UKVGLGNXSA-N	759.975	3.194	0	1	KGAF	
COc1cc(C(=O)OCCCN2CCCN(CCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	95755682	KBNCGWVIKQLCHR-UHFFFAOYSA-N	590.670	3.150	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)O3)cc1	95773126	IUQZJOHZICLGIR-PZNASWHRSA-N	655.836	3.183	0	1	KGAF	
CC[C@H](C)C(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)C(C)C)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O	95919092	KDIAAIVCIAWYMP-YCESOKCCSA-N	718.793	3.483	0	1	KGAF	biogenic,in-vitro
Cc1cccc2c1NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O	104348458	OLPFDMQAVSOTJE-NSOVKSMOSA-N	607.752	3.328	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc(OC)c5ccccc5n4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	105113813	QGBCOLAXETYVNN-UHFFFAOYSA-N	601.708	3.300	0	1	KGAF	
Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCNCC3)cn2)c1=O	116055431	ONJPKQLOZFKBFJ-UHFFFAOYSA-N	579.705	3.434	0	1	KGAF	
Oc1ccc([C@H]2Oc3c(c(O)cc4c3[C@H]3c5c(O)cc(O)cc5O[C@@](c5ccc(O)cc5)(O4)[C@@H]3O)C[C@H]2O)cc1	137289117	LQRHGTVFFPMWCG-LSBOWGMISA-N	544.512	3.382	0	1	KGAF	
C[C@H](N[P@@](=O)(Oc1ccccc1)O[C@H](C)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O)C(=O)OCC(C)(C)C	142353437	DNKIWQXFCNBQSM-RLLVMIQXSA-N	591.602	3.182	0	1	KGAF	
Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N3CCN(CCN4CCOCC4)CC3)nc12	148266226	PMYQLLLXUJAWOK-UHFFFAOYSA-N	600.728	3.464	0	1	KGAF	
COC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC	169371440	KTXGACXSTRPXFW-GXXCPIQQSA-N	981.943	3.361	0	1	KGAF	
Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@H]2C[C@@H]2F)c1=O	221032282	SEGFWFQHVPYNMS-ICSRJNTNSA-N	535.551	3.372	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	253782765	PXWCYYFVTRXISV-GSHNYFPFSA-N	825.094	3.375	0	1	KGAF	
CS(=O)(=O)N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1	254131911	IHQQQWLUGXQOPI-WKILWMFISA-N	521.594	3.472	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C[C@]3(CO3)[C@@]3([C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]4C[C@H]5CCO[C@H]5O4)[C@@H]13)[C@@H](OC(C)=O)O2	255218240	HQNGCIIIIJNROG-ZWDVYROGSA-N	548.629	3.057	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	257524087	QOOMNXCRAXXTJZ-YUQWGGMUSA-N	678.816	3.186	0	1	KGAF	endogenous,in-man
CN[C@H](Cc1ccccc1)C(=O)N(C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](N)CCCCNC(=O)/C=C\c1ccc(O)cc1	261112796	IHDGRMXKGXPBRQ-WBNPEWSPSA-N	853.974	3.309	0	1	KGAF	in-vitro
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O	473113383	GQRZGXQUKPLNJS-GTOQBJDISA-N	793.104	3.174	0	1	KGAF	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1	586929563	FJUZKOOWJYHHTE-UHFFFAOYSA-N	548.669	3.097	0	1	KGAF	
CCCCCOc1cc2nc([C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)[nH]c2cc1Br	587226948	VXOHCMHFUIPQJU-FVJLSDCUSA-N	609.566	3.387	0	1	KGAF	
O=Cc1c(Cl)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc2ccccc12	587287524	XRKOINXKHOOQRH-LHPUFQIDSA-N	635.021	3.256	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc4c(c2)CCO4)(c2ccccc2Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287623	YNVUCMCESVFOBN-VBCOLLMZSA-N	675.086	3.428	0	1	KGAF	
CCCC[C@@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294330	MZFQZFYFZNRLEG-WQXFPOCQSA-N	596.604	3.121	0	1	KGAF	
CC(C)CCn1c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)nc2ccccc21	587299343	QUDNFMLSVYECKX-YOPJJWGNSA-N	632.666	3.033	0	1	KGAF	
C[C@]1(c2cccc(-c3ccc(CC(=O)O)cc3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587321518	SWAOHOGISJJUDQ-FKHDBAIDSA-N	670.667	3.105	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)O2	587388282	ZORWAMXAGQCTKQ-HPUZDQILSA-N	631.819	3.129	0	1	KGAF	
CCOC(=O)N1CCN(C[C@]2(c3ccc(S(C)(=O)=O)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	587608958	UBRCWXWAKUPYOR-ABYGYWHVSA-N	566.632	3.427	0	1	KGAF	
Cc1c(O)ccc2c1[C@](Cn1nc3sc4ccccc4n3c(=O)c1=O)(c1ccc(Cl)cc1)N[C@H](C(=O)O)C2	963524236	KKAGICIFWXLUQF-MYUZEXMDSA-N	549.008	3.281	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)[C@@H](COCCN(C)C)C4)cc3n2)cc1Cl	1857588240	OWIZILIYWMKDMJ-HXUWFJFHSA-N	578.135	3.233	0	1	KGAF	
CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N(C(F)F)S(C)(=O)=O)cn23)CC1	1857764802	FBZUZRWQONESJJ-UHFFFAOYSA-N	511.982	3.307	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H]1C	2356446363	GFKKFJZHIQTYRK-NHMHPKMUSA-N	745.992	3.307	0	1	KGAF	
C[C@@H](CCC[C@@H](C)CO)[C@@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356459740	XKKUSYWDICPRRU-YZMVZHGZSA-N	532.740	3.325	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	2356490424	IDZOCBLGABRNMI-ZIGIVREUSA-N	702.890	3.299	0	1	KGAF	
COc1c(Br)cc(C=CC(=O)NCCCNCCCCNCCCN)cc1Br	2356577640	KVQQKKIHZWAGNU-UHFFFAOYSA-N	520.310	3.048	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@@]3(OC(C)=O)C(=O)[C@@](C)(O)[C@H]1[C@H]1[C@@H](C[C@H]2OC(C)=O)C1(C)C	2356821611	GCXJISBMJWCIPK-ZCIDVOJHSA-N	656.725	3.209	0	1	KGAF	
CNC(=N)N1CC[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@](O)(Cc5ccccc5)C[C@@H]4O2)C(C(=O)O)=C3C1	2356849813	PYHWSIVMVJHBFD-CSLLMITOSA-N	664.888	3.304	0	1	KGAF	
CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(CCCN3CCOCC3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21	2130717	IJPQUAHZIRAAQB-GTYOFVGBSA-N	546.668	3.329	0	1	KGAF	biogenic
CCCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)[C@@H](C(=O)OCCC)S1(=O)=O	17210152	BAQKNEIUYUJSDG-KIHHCIJBSA-N	519.616	3.148	0	1	KGAF	
COc1ccc(CNC(=O)[C@H](c2ccc(F)cc2)N2CCN(C[C@H](O)COc3ccc(OC)cc3)CC2)cc1	26167178	WRQKIBZLCJGIMW-SVEHJYQDSA-N	537.632	3.258	0	1	KGAF	
CC(C)(C)NC(=O)N(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C1CCCCC1	26294586	UYONULFSYJUZNL-DTXPUJKBSA-N	630.790	3.440	0	1	KGAF	
CC(C)(C)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NCc1ccccc1	27418437	NSAZHSZHWGPOSO-RWSKJCERSA-N	638.769	3.307	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)C1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1	28114840	RQVVJGCQLROSFF-QEMZJVQQSA-N	610.740	3.391	0	1	KGAF	
CC(C)O[C@H]1[C@@H](n2cnc3c(N)ncnc32)O[C@H](COC(=O)CCCC(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)[C@H]1OC(C)C	34799960	MLTIRIPPEVCTBF-BAUFYHGQSA-N	612.640	3.460	0	1	KGAF	
CN(Cc1ccc(-n2cnn(Cc3ccccc3F)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	44053137	DOBQVTSBZISSMK-NDEPHWFRSA-N	549.557	3.111	0	1	KGAF	
NS(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12	49793699	OTWYMALDSMAIOP-LCMPSIMXSA-N	540.532	3.255	0	1	KGAF	
COC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc(O)cc3)C2)cc1	49867115	ZETHWWBQKDKSDJ-OZXSUGGESA-N	532.597	3.008	0	1	KGAF	
COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	66259776	UPMXMZKIRVGUTK-FHCZCZRPSA-N	568.523	3.072	0	1	KGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1F)CC3	82200941	RBVIQMSYHZZSDL-INIZCTEOSA-N	505.550	3.485	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3ccco3)C2)c1	82214335	NBUXLRIFYBZFJX-DQEYMECFSA-N	508.571	3.464	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1	95819216	FZDXLENYXHKFRO-CUMRGQLISA-N	629.736	3.414	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]21	95891807	MZLAOYNCCFHIEG-LESCRADOSA-N	511.522	3.450	0	1	KGAF	
CN1CCN(c2ccc(NC(=O)Nc3nc4cccc(-c5cccc(S(C)(=O)=O)c5)n4n3)cc2)CC1	96169614	KAQVDPFKHLJNQO-UHFFFAOYSA-N	505.604	3.196	0	1	KGAF	
CC(C)[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCCc1ccccc1	96901260	NVRMXEOEOKUEAM-NNIXXWDDSA-N	706.693	3.468	0	1	KGAF	
NC(=O)OC[C@@H](CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1C(F)(F)F	113413111	VTNGPTMGAMBQQJ-KDOFPFPSSA-N	609.911	3.303	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1nc(O)c(CCNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C	150342146	OOTASVYBVWGNJP-KKWITKANSA-N	897.090	3.500	0	1	KGAF	in-vivo
N=C(N)c1ccc(CCNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1	150599258	YYJPEOLRXKZPOR-UEOVJWFCSA-N	746.914	3.059	0	1	KGAF	
O=S(=O)(N[C@@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)[C@@H]2CCCC[C@@H]12)OCC(Cl)(Cl)Cl	169301536	ORQILLPOCQBVNP-GWOFURMSSA-N	577.163	3.376	0	1	KGAF	
CCN(CCCc1ccc(F)cc1)C[C@@H]1OC(=O)N(C)C[C@@]1(C)NC(=O)Nc1cccc(-c2nnnn2C)c1	169369533	JPDQWWXKNYFGDS-WNCULLNHSA-N	538.628	3.302	0	1	KGAF	
CCOc1ccc(CC(=O)CNCCC(=O)N(CC)[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1	206313340	RSCJURCKNJMFSM-HKBQPEDESA-N	558.723	3.412	0	1	KGAF	
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@]34C)C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	255219131	IAPWMCFBEVZNPT-GGQHVCCQSA-N	823.030	3.151	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	299818464	GDWNAJGFHLZQOE-VUSGORIZSA-N	812.018	3.091	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cncnc3[nH]2)c(C)c1	586932772	RTVOWETUSSEYNX-KRWDZBQOSA-N	530.655	3.127	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(Br)cc2[nH]1	587039334	CXYXPKWZIJMKCC-RNVRALISSA-N	523.501	3.338	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccnc2Oc2ccc(Cl)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587284790	HQMHOMWZSPWAGZ-PMZIPTTOSA-N	650.036	3.478	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(F)cc(Cl)cc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290624	WMVBGDKNBRTEMA-UFIAHDHXSA-N	653.837	3.192	0	1	KGAF	
Cc1ccc([C@]2(c3ccco3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)c1	587313066	ARCCLLDZTNOZTO-BIUVMLSKSA-N	616.619	3.050	0	1	KGAF	
COc1ccc([C@@H]2[C@@H](c3ccc(OC)c(OC)c3)C(=O)N2C2CCN(C(=O)n3cncn3)CC2)cc1OC	653742636	DEZRMSYXDKDCBR-JWQCQUIFSA-N	521.574	3.112	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@]45CCN4CC=C[C@](CC)([C@H]45)[C@@H](C(=O)OC)[C@@]3(O)C(=O)OC)C2)C1	888075803	KUSGVVPSWLLOSB-MIPJXBNQSA-N	824.972	3.375	0	1	KGAF	
CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc(Br)c1OCC(N)=O	962976329	ZNRDHTZBJFSMLJ-UGSOOPFHSA-N	519.726	3.332	0	1	KGAF	
COc1ncc(N2CCOCC2)cc1S(=O)(=O)N(C)c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1	1857645008	UCIGDQGRBJJTDP-UHFFFAOYSA-N	598.745	3.479	0	1	KGAF	
N[C@H](CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](CC(Cc4ccncc4)=C[C@H]3C(=O)O2)CC2CCC(CC2)C12CCCC2)C(=O)N[C@@H](O)C(=O)O)C(=O)O	2356293971	RAJCFPQPXUTUHI-ZKMQUMPWSA-N	724.877	3.066	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@H]4CC=C4[C@@H]6C[C@](C)(C(=O)O)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]1O	2356332497	GIQGWHSRWQUCSD-URYPCGTQSA-N	750.923	3.223	0	1	KGAF	
CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)C(=O)[C@H](OC(C)=O)[C@H]1[C@]2(C)CC[C@@H](OC(C)=O)[C@@]1(C)COC(C)=O	2356549249	WJSWULVNRNZNEC-LKMHIYEWSA-N	538.634	3.315	0	1	KGAF	
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)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1O	2356662081	BPRNBIVVHNFCPZ-HVXBWUDKSA-N	634.851	3.463	0	1	KGAF	
C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356691002	TXTHDULUXAJMIG-BKMYXFFHSA-N	508.740	3.247	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2C[C@@H](OC(=O)C(C)=CC(=O)O[C@H]3C[C@@H]4C[C@@H](OC(=O)C(C)=CC)[C@@H](C3)N4C)C[C@H]1N2C	2356711720	STBOAKZAIOVJKG-COQYUAEZSA-N	572.699	3.245	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]([C@@H](CO)c2cccc(O)c2)c2cc[nH]c(=N)c2CC[C@@H](CC2=CN[C](N)C=C2)[C@@]1(C)O3	2356864169	NZCTWHUHLUPETD-HRTWPOOSSA-N	765.840	3.400	0	1	KGAF	
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	4245666	UIFFUZWRFRDZJC-ZTTBMTQGSA-N	548.633	3.480	0	3	KGAF	in-vitro
CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	72122032	HHQWQWSCXBOJJD-GYHLDHQBSA-N	648.208	3.321	0	3	KGAF	
CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	777066	FALWKUKKUCSICN-LADGPHEKSA-N	514.667	3.096	0	1	KGAF	
CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](NC(=O)OC)Cc2ccccc21)C(C)C	3929206	UBIZUKGLAHGVAL-FVEXOFTDSA-N	532.726	3.374	0	1	KGAF	
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	15954466	DLUFNOJYSADUGZ-YADHBBJMSA-N	514.623	3.068	0	1	KGAF	biogenic
CC(C)Oc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1	26278576	LQTJOPPTSIYEES-AREMUKBSSA-N	585.705	3.253	0	1	KGAF	
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cc(Cl)ccc1-n1cncn1	26828483	KNOIYYKCMJNCBD-UHFFFAOYSA-N	535.342	3.046	0	1	KGAF	
O=C(NCc1ccccc1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	32086658	KWIWUSZQJBXBDO-UHFFFAOYSA-N	512.541	3.404	0	1	KGAF	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(Cl)cc(C(F)(F)F)cc2Cl)CC1	38139864	ZDUKYABNZHXVQX-UHFFFAOYSA-N	561.387	3.479	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3CN(C(=O)NC(C)(C)C)CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	43628350	GHXHBLJSCVBDFR-WIYYLYMNSA-N	572.135	3.377	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc5cccc(OC)c5o4)CC3)nc(NC[C@@H](C)O)c2cc1OC	82118393	GJIOOQACSKGPBE-MRXNPFEDSA-N	521.574	3.157	0	1	KGAF	
COc1cc2nc(NCCCCNC(=O)CCOc3ccc(F)cc3)nc(NC[C@@H](C)O)c2cc1OC	82118564	SQVWADKXLCSMMM-QGZVFWFLSA-N	515.586	3.356	0	1	KGAF	
Cc1c(Cl)ccc(S(=O)(=O)N(C)C/C=C/C(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl	84730454	BJHLXUFUYYMYHT-SNAWJCMRSA-N	509.459	3.487	0	1	KGAF	
O=C1c2c(O)cc(O)cc2O[C@]2(c3ccc(O)cc3)c3c(cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc34)O[C@]12O	85979754	ACEZXKGUNYXQAF-LOYHVIPDSA-N	570.462	3.294	0	1	KGAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2ncccc12	95547536	ZLDSURZGXXZSFE-FMYROPPKSA-N	551.647	3.167	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95861044	BUMIYGCBXGWVRL-GTNJKRJXSA-N	617.746	3.037	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95867097	ZXOCSHLRVHMIRD-OHUGHZGNSA-N	513.660	3.119	0	1	KGAF	
O=c1ccn(COCCCS(=O)(=O)C[C@@H](c2ccccc2)c2cccc(OCC3CCC3)c2)c(=O)[nH]1	96172671	ARZGTXDJIXXYIS-VWLOTQADSA-N	512.628	3.327	0	1	KGAF	
CCC[C@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)Nc2ccc(OC)cc2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939196	HGXGOJFSZDYBHJ-WIIGKZCBSA-N	631.774	3.360	0	1	KGAF	
CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](NN2C(=O)c3ccccc3C2=O)[C@@H]1/C=C/c1ccccc1	103180186	LIGSDZPLMXWIHO-VZHKZPDCSA-N	509.562	3.254	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1OC	104198547	VVHUXYRJYKQLAJ-VWNXMTODSA-N	531.053	3.211	0	1	KGAF	
COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1	104480856	OUFRZPNINNETRA-WUFINQPMSA-N	575.662	3.475	0	1	KGAF	
CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)c(OC)c23)c1	117173110	POLFXEZBQNZFED-UHFFFAOYSA-N	502.471	3.248	0	1	KGAF	
Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)SC[C@@H]3NC(=O)C2(NC(=O)c3cncnc3)CC2)n1	142265345	QIUGDRUGWFFHGP-IBGZPJMESA-N	551.007	3.352	0	1	KGAF	
CCC[C@@H]1OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C	162280655	HGABVVDKSKHSGK-JOBLXHLTSA-N	717.908	3.126	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	165630023	DBXQSHWZGZAIBB-VMPREFPWSA-N	703.903	3.367	0	1	KGAF	
O=C(Cc1ccccn1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccn3)s2)s1	169698191	FVBRHPDKVDHJTJ-UHFFFAOYSA-N	526.673	3.060	0	1	KGAF	
CN1C(=O)NC[C@H]1CNC(=O)OC[C@H](Nc1nc(Nc2cc(C(C)(C)C)n(C)n2)c2c[nH]nc2n1)c1ccccc1	169702581	WVBHDQDLGPYAGA-HKUYNNGSSA-N	561.651	3.031	0	1	KGAF	
C[C@H](Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(Cl)c2c(=O)n1N1CCCCCC1	219110992	ANXIJIDIQRJHDG-KRWDZBQOSA-N	516.009	3.297	0	1	KGAF	
COC(=O)[C@@]12O[C@]3(C)OC(=O)[C@@](C)([C@@H]3CC[C@@]1(C)C(=O)c1ccoc1)[C@]21C[C@@H]2C(=CC(=O)OC2(C)C)O1	238768816	NRBMXHHPRYEDCN-MWUCWTRVSA-N	514.527	3.095	0	1	KGAF	
C=C1C=C[C@H](OC(=O)CCC)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@H](C)[C@H](OC(=O)CCC)[C@@H]1O[C@@H]12	253723938	YDQGBUDQJYILEZ-AYLQERGASA-N	597.101	3.408	0	1	KGAF	
C/C(=C\CC[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(=O)C[C@]12C)CO	255199349	BHGPYRWYIIFMBM-BJYFUPOLSA-N	634.851	3.426	0	1	KGAF	
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	299812614	VPUNMTHWNSJUOG-OOFAZFIUSA-N	534.690	3.110	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@H]1CN(C[C@@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O	299847222	YCGCXDDZHQMZQY-PVHODMMVSA-N	581.714	3.433	0	1	KGAF	
CC(=O)OCC[C@]1(C)CC[C@@]2(O1)[C@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@H]1[C@@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]12C	473131268	NPFWBFIZSVVMRR-BZQYOABPSA-N	540.650	3.107	0	1	KGAF	
CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCCC(C)C	587310012	VPSJIUOUPLNRDG-XJSBJYOESA-N	652.693	3.461	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(C)C1CCN(S(C)(=O)=O)CC1	963070495	UZDSIPVEJLVZSK-ISJBWFOZSA-N	535.663	3.052	0	1	KGAF	
COc1ccc2c(c1OC)[C@](CF)([C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@H]13)N(C(=O)c1ccccc1N)CC2	963133271	AJJFEQDAMLBOCB-NFBTWVBHSA-N	876.021	3.067	0	1	KGAF	
Cc1c(O)ccc2c1[C@@]1(N[C@H](C(=O)O)C2)c2ccccc2N(Cc2ccccc2)C(=O)[C@H]1c1cc(O)n[nH]1	963548466	FXCUUPMLKLEBIC-BFJTUWMXSA-N	510.550	3.302	0	1	KGAF	
COC(=O)C[C@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963683569	BKTCUXFCVDWFCX-WNBMEVSUSA-N	595.693	3.124	0	1	KGAF	
COc1ccccc1CN1CCN[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C1=O	1772601635	NQEWPDVZBWDOAA-JDVGGQRESA-N	727.884	3.285	0	1	KGAF	
O=C(O)c1ccccc1C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1	1772625101	UFMLHDFXJPNILM-UHFFFAOYSA-N	537.594	3.217	0	1	KGAF	
COc1cccc(-n2cc(COC[C@@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)c1	1857569849	GLBVUNGDFBWWLI-QSWBVLJOSA-N	922.171	3.448	0	1	KGAF	
CC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(OCCN5CCOCC5)cc4)n3)CC2)cc1	1857576127	IFBBFOJOLFXPKZ-UHFFFAOYSA-N	545.644	3.488	0	1	KGAF	
Cc1c(C(=O)CCc2ccccc2CCc2ccccc2)c(O)c2c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(C(=O)O)cc2c1O	2356371767	PTFPVYADZQUUBP-QMKVCSKJSA-N	632.662	3.037	0	1	KGAF	
COc1ccc2cc1C=CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C)O2	2356385210	JNBWNLPBFQTODE-QJBPMSQXSA-N	627.827	3.182	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(C)[C@H](C(C)=O)CC[C@@]2(O)[C@]2(O)CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12	2356428719	VBCXOSHRKXVLTQ-NHZXUOEMSA-N	526.626	3.122	0	1	KGAF	
CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]1[C@]2(C)CC[C@@H](OC(C)=O)[C@@]1(C)COC(C)=O	2356602849	NPFWBFIZSVVMRR-GKXVCPPLSA-N	540.650	3.107	0	1	KGAF	
COC(=O)[C@H](CS[C@H]1c2cc(CON)nc3c(N)c(Cl)c(N)c(c23)N1C)NC(=O)c1ccc(Br)cc1	2356843775	NPEUTWIDFIJTKV-FPTDNZKUSA-N	595.907	3.359	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@@H]2O)C[C@H](Cc2ccc3c(c2)=CCN=3)c2cc(O)ccc2-4)cc(CCCO)c1O	2356874232	YTZKIPGDGMOTAS-NQTDFAOKSA-N	637.729	3.403	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3ncc(Br)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	61921564	RKFSXKIPRKFXIH-BXTJHSDWSA-N	521.412	3.237	0	3	KGAF	
CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	777825	YYQVHFKIMPEBNM-FTJBHMTQSA-N	577.751	3.296	0	1	KGAF	
COc1cc(C[C@H](COC(C)=O)[C@@H](COC(C)=O)Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O	14616701	FICCPYUKEDKDOE-WOJBJXKFSA-N	504.532	3.291	0	1	KGAF	biogenic,in-vitro
CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N[C@@H]2CCCCN(Cc3ccccn3)C2)cc1	26383503	XPIVZNXRCWWQSS-ZGWRVGINSA-N	582.748	3.494	0	1	KGAF	
Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@H](CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)ccc2n1	27562545	SBMURNDVYPIYGE-OAQYLSRUSA-N	606.039	3.151	0	1	KGAF	
CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@](C)(O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)OCCC(C)C)C(C)C)C(C)C	27633650	BZWMWBUXAIKSBR-HMHHQQQVSA-N	641.895	3.263	0	1	KGAF	
CCN[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CS(=O)(=O)c1ccccc1	82156991	GCUSTVXIYAVKCZ-KAGYGMCKSA-N	525.593	3.172	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C	95665152	HLIQDYQETVADJC-XLNZFTOWSA-N	512.607	3.310	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95823614	VFBXZESSZXKRAU-IEOSBIPESA-N	597.709	3.477	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4ccncc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95833272	IGIPABHUNJZEMU-WOVHNISZSA-N	566.680	3.183	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95847209	QGEKXHGAFFACPG-OJLQRUNKSA-N	538.601	3.148	0	1	KGAF	
CC1(C)[C@H]2CC[C@]1(S(=O)(=O)N[C@@H](Cc1ccc(-c3cccc(Nc4c(NC5CC5)c(=O)c4=O)c3)cc1)C(=O)O)C(=O)C2	101120478	FWYCIUUIVROTKO-ULCKYHQRSA-N	591.686	3.330	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1	163601900	YVGDQYCTRQZVQZ-MUUNZHRXSA-N	690.823	3.311	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NCCC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O	169366645	YWNFSSLUXRHEJU-KHQXUYRPSA-N	805.104	3.221	0	1	KGAF	
C=CCO[C@@H](CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCCN=C(N)N)C1=O)c1ccccc1	206914148	OCAFNKSMKXZANE-NLDZOOGBSA-N	556.711	3.126	0	1	KGAF	
CC(C)(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)no1	220176260	ALLXIFZVURXORY-GOSISDBHSA-N	517.542	3.340	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC)OCC	299878323	IVUPMJQFJOPTOM-MZURWIMNSA-N	526.611	3.395	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(C)ccc(C)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127743	CRNCSRJRPZIIEP-KRCBVYEFSA-N	865.867	3.322	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3cn[nH]c3cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204752	SQWQTQKKIWEFKN-DDARLKAASA-N	571.638	3.461	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(C2(Br)CCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283980	WDZOHIJTUZMMEH-ZRQJODSMSA-N	669.521	3.499	0	1	KGAF	
C[C@@H](Oc1ccc(Cl)cc1Cl)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284208	GDZIOFZIVFWNDF-BNRPZTJISA-N	649.476	3.429	0	1	KGAF	
CC[C@H](C)Oc1c(Cl)cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587286017	WKHSWKXROLZQGA-QOVFZSPUSA-N	659.084	3.477	0	1	KGAF	
Cc1cccc(-n2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1C	587297713	IYGUNOFGAZAUNR-HJSWHDQHSA-N	615.635	3.045	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(-c4ccc5c(c4)CCCC5)nc4ncccn24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587302446	OQJRSDOJUXKYTI-IQFKBREYSA-N	693.709	3.226	0	1	KGAF	
Cc1cccc(C(=O)Oc2cccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587307872	OSEINBWPTDRLLE-YRQNYXDJSA-N	656.640	3.165	0	1	KGAF	
Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O	587575025	ABMWPUBVHRFCSM-HHPRCGFKSA-N	770.836	3.135	0	1	KGAF	
CN1CCc2c(Br)cccc2[C@]12[C@H](O)C[C@@H](O)C(=O)[C@H]2C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl	963270009	NGRFCDAYYLWTTR-NWOYTWEOSA-N	668.912	3.462	0	1	KGAF	
NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Br)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1	1772580714	YPPAKQGJYNSQBP-UHFFFAOYSA-N	535.401	3.400	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H](CO)CCn1cnc2c(O)nc(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1	1772607392	HJIIWFJHTVYLFN-YRMQLFBKSA-N	570.543	3.038	0	1	KGAF	
Cc1ccc(CNC(=O)[C@H]2NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c3nccn3CCCCCCCO[C@H]2C)cc1	1857590413	KLUSDZKUWBUTCR-RMDSEJHCSA-N	596.773	3.013	0	1	KGAF	
COc1ccc(-c2nnc(CSc3cc(C)nc(SCc4nnc(-c5ccc(OC)cc5)n4N)n3)n2N)cc1	1857649242	RYOQEYQBGQMSHM-UHFFFAOYSA-N	562.685	3.331	0	1	KGAF	
O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CCC(F)(F)CC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F	1857756014	LXFCJFQAZSYUEW-INIZCTEOSA-N	552.468	3.215	0	1	KGAF	
CCC=CCC=CC[C@H](O)[C@H](C=CC=CC=CCC=CCCC(=O)O)SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	2356340400	NWYKIASJHFGEAN-XUJYPJAKSA-N	649.807	3.109	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4cc(F)ccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]12	2356377813	MFFIWHOOXAKPKX-SXJAIGIASA-N	682.756	3.189	0	1	KGAF	
COC(=O)CCNC(=O)[C@@H](CCSC)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356392367	AFMHWUZPOIHVRI-JTHBVZDNSA-N	601.722	3.076	0	1	KGAF	
CN1C(=N)N[C@]2(Cc3c([nH]c4cc(Br)ccc34)[C@@]3(C(=O)N(C)C(=N)N3C)[C@@H]2c2c[nH]c3ccccc23)C1=O	2356466945	XQGLUJQIRITWAM-JAMKYWPSSA-N	573.455	3.021	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C(=O)O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(=CC[C@@H]4[C@@H]5CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]2C1	2356494415	CTLYMQQDJPZXAD-SDYQILDESA-N	634.807	3.167	0	1	KGAF	
C[C@@H]1[C@@H]2[C@@H]3CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]23CC[C@]1(C)OC3=O	2356524496	GQIGTWDQVFHWNU-NQSNFRHESA-N	750.967	3.052	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O	2356674029	ZSGIZQTTWRMUOQ-DGANKOBOSA-N	795.020	3.135	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2c(Br)[nH]c3ccc(O)cc23)NC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC1=O)C(=O)O	2356781492	IRQKCNXTPLZHBI-AKPSPLFVSA-N	877.879	3.039	0	1	KGAF	
CCC(=O)[C@]1(C)OC(=O)[C@H]2[C@@]3(C)[C@@H](OC(C)=O)C[C@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]3CC(=O)[C@]2(C)C1=O	2356782149	CXIBGLGUMUUSBO-UGLXFMODSA-N	502.604	3.415	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2cc[nH]c(=N)c2CC[C@H](CC2=CN[C](N)C=C2)[C@@]1(C)O3	2356828336	HMRBJWGAXWEHCQ-HEOGHEDFSA-N	613.691	3.405	0	1	KGAF	
CCc1nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(C=O)Cc1ccc(OC)cc1	61926456	CZALRCABMGXKSM-UHFFFAOYSA-N	515.570	3.260	0	3	KGAF	
CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3ccccc32)cc1	4383765	DIWDGCJUJQGVOU-RUZDIDTESA-N	513.642	3.484	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCC[C@@]12C(=O)Nc1ccccc12)O[C@H]1CO[C@H]2OCC[C@@H]12	14946428	LHXRHHQWXUVZEO-RKXIUHAJSA-N	535.641	3.170	0	1	KGAF	
CCCN(CCC)S(=O)(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1	14947303	XRJLXINAIPDKGN-NRFANRHFSA-N	539.651	3.107	0	1	KGAF	
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	20150822	NUGKYDROHPXWAX-GIRPNKPCSA-N	526.611	3.021	0	1	KGAF	
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C2CCCC2)cn1C	26263141	QLQVEVALIKPICT-UHFFFAOYSA-N	550.664	3.035	0	1	KGAF	
Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1-c1nc2cc(C(=O)NCCN3CCOCC3)ccc2[nH]1	28252321	ITULDTCGYVRAGT-UHFFFAOYSA-N	523.597	3.431	0	1	KGAF	
N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4cc(CCC(=O)O)ccc4O)c3O)nc2c1	34804655	JKEOPMXBKVIWRX-HNNXBMFYSA-N	532.509	3.252	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCCCC3)cc(-c3ccccc3)n2)CC1	49766551	ZCIQEGOKKVSBOL-QHCPKHFHSA-N	551.644	3.003	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC	82165053	JYUUBMXAYLZYOI-VWNXMTODSA-N	518.724	3.073	0	1	KGAF	
CCC/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O	84462340	YKFJRHPAYFCCSS-WMKNKADMSA-N	569.456	3.147	0	1	KGAF	
Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O	95546169	GKKCSRUSTYGKFF-YRCZKMHPSA-N	836.869	3.057	0	1	KGAF	
COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95731925	HYQDYNVKVXEYDN-ZOCZFRKYSA-N	556.479	3.390	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O	95773138	QPGMDEPNDHHUAC-FJRSXGRASA-N	691.873	3.337	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(Cc2ccccc2)CC1	95796081	GVEIPJLKEVVEJI-DEOSSOPVSA-N	535.670	3.182	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CC1)O2	95820013	RRKRQZMEMKUNGW-WOGXIUBCSA-N	513.639	3.426	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)Cc1ccncc1	95845749	AGORTOPMOHYRAG-RLSLOFABSA-N	503.603	3.081	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95847979	LWKACWSSJQZAMU-LZJCXSABSA-N	582.654	3.164	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	95848655	YSCQCTGAZBLHQU-QJMRKGMQSA-N	555.632	3.329	0	1	KGAF	
CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	104502869	QKYVWGFLSCFKRV-KCHLEUMXSA-N	553.700	3.445	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCN(C(=O)NS(=O)(=O)c2ccc(C)cc2)C3)cc1	117614735	NGIAQIRJHUPHAR-UHFFFAOYSA-N	542.639	3.270	0	1	KGAF	
CC(C)CNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O	147728509	MDERHDQAKHJHKZ-INIZCTEOSA-N	505.358	3.412	0	1	KGAF	
Cc1ncccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(C)(=O)=O)cc1)CC2	150196825	DTXVSIPQVDHZQF-UHFFFAOYSA-N	501.568	3.096	0	1	KGAF	
O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1	150344679	GFXHQPYZLJKWEI-WGXSSYHUSA-N	851.017	3.461	0	1	KGAF	in-vivo
CC(=O)N[C@@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C(=O)N(C)Cc1ccccc1)[C@@H](C)O	169332680	UKLJHVZDGRSRNQ-JCTZJYEDSA-N	643.785	3.033	0	1	KGAF	
COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(C)o3)[C@@H]3CCCS3)c(=O)c2=O)c1O	207333249	HDQNDRCZSVEGSG-HOJAQTOUSA-N	539.610	3.460	0	1	KGAF	
COC(=O)NC(=N)c1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCC5CCNCC5)CC4)CCC3)CC2)cc1	253633461	HGMFIDAVJXUGTM-QRRGNZNSSA-N	755.918	3.277	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)C=CC[C@@H]([C@H](C)[C@@H]3O[C@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)CCNC2=O)cc1	253850842	GSEOUHKVJXZNML-CTAGQSOTSA-N	605.732	3.408	0	1	KGAF	
COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)NOCC2CC2)[C@@H]3c2ccccc2)cc1	254153224	VTPOYRYYQYJPIX-ZLDHYGPUSA-N	547.604	3.420	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	255272055	URUKJKAHSHXWOF-QVPHHARSSA-N	520.707	3.118	0	1	KGAF	
CCN(CC)CCCn1c(=O)c(=Cc2ccccc2O)s/c1=C1\C(=O)Nc2ccc(Br)cc21	299808177	BUDOKQUDPDOSSB-NGFJFBEVSA-N	528.472	3.090	0	1	KGAF	
C/C(=C/CC[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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)CO	299854138	UTTXMCFEQIEWFA-HDCVESNUSA-N	638.883	3.297	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2	299879496	KTQZGJOJSYERRA-XKCSPQBFSA-N	500.684	3.366	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1	586935130	FVMLHJQWBMYLEW-OAQYLSRUSA-N	613.139	3.480	0	1	KGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3cncc(Br)c3[nH]2)c1F)N1CCOCC1	587136906	KYZCQQJTXAXEBA-UHFFFAOYSA-N	520.178	3.310	0	1	KGAF	
COc1ccc(NC(=O)COc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2OC)cc1Cl	587284295	GSEHKAFLCFHOPV-DZZZIPSPSA-N	766.152	3.325	0	1	KGAF	
Cc1nn(Cc2ccccc2Cl)c(C)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285390	KPKVJATXVFQIAT-BIUVMLSKSA-N	665.095	3.152	0	1	KGAF	
CN(c1ccc(F)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)C1CCCC1	587295403	UCSNQPVSXPYDDX-CUOCVEGISA-N	637.657	3.155	0	1	KGAF	
CC[C@H](C)c1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587311642	UTKMKHKAAZAADS-GTEUAVLHSA-N	592.641	3.325	0	1	KGAF	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@@]2(C)[C@@]12CO2	587610937	RKPCYEKZESVCSO-JMCYUCBXSA-N	592.641	3.296	0	1	KGAF	
CCOC(=O)C1=C[C@H](COc2ccccc2[C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)ON1	962675923	XEWZRVXZFYLWEH-DHIYETBGSA-N	503.555	3.152	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC([C@@]2(c3cc(F)ccc3F)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)CC1	963227007	ZYDMXVGGDDQXMB-RXYILKCJSA-N	541.599	3.337	0	1	KGAF	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C)N1C(=O)CN(C)CCN(C)CC(=O)N1[C@H](C(=O)OC)Cc2c([nH]c3ccccc23)[C@@H]1C	1857751485	UNZGOCLPBDIPOV-OBMDHMNCSA-N	656.784	3.188	0	1	KGAF	
C[C@H]1CC[C@@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@]32C)N(C)C1	2356339130	GRPUWGWLJURVLD-ODGSVCSMSA-N	591.830	3.376	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H]2C=C3[C@@H]4CC(=O)O[C@H](C5=C[C@H](O)OC5=O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C	2356513127	SRKFIGKYKHKVIX-YSKQMTICSA-N	584.662	3.365	0	1	KGAF	
CO[C@H]1[C@@H](O)[C@@H](O[C@@H]2CC[C@]3(C)C(=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@]5(CC[C@@H]43)[C@H]67)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1	2356555075	IJURZYNOTGJREA-CWPUKJIISA-N	778.933	3.232	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COCC[C@@H]6[C@@H]5C)CO4)[C@@H](O)[C@H]3O)c2c1O	2356760142	FJGRQCTWIAEQCR-PYIGBGDKSA-N	710.773	3.125	0	1	KGAF	
CC1(C)C[C@H](O)[C@]2(C)C[C@H](O)[C@]3(C)[C@H](C=C[C@@H]4[C@](C)(CCC(=O)O)[C@H]([C@](C)(O)CO)C[C@H](O)[C@]43C)[C@H]2C1	2356799207	UDEQLICEDFYIBR-SRXNJNIDSA-N	522.723	3.364	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@@H]2O)[C@@H](CCN2C=CNC2)Cc2cc(O)ccc2-4)cc(CCCO)c1O	2356875096	ZZHGTWNPDAMUCY-XFONYVNNSA-N	604.700	3.470	0	1	KGAF	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c(=S)n(-c2ccc(C)cc2)c(=O)c2ccccc21	5732291	NDYRYWNRTMVRTQ-AGDMDRQQSA-N	526.567	3.154	0	1	KGAF	
CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F	14263269	SDJJCNOHFIHVDP-HNNXBMFYSA-N	522.402	3.293	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](F)[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1	27105215	JRKSFILQPNGPCC-GBUUIWMSSA-N	588.721	3.452	0	1	KGAF	
C[C@@H](NCCN1CCCCC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)CC1	28385065	LSTWRRQPSAORMM-UFHPHHKVSA-N	569.194	3.201	0	1	KGAF	
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	31261462	NAIODHJWOHMDJX-NWZWKDKESA-N	507.627	3.061	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCCC[C@@H]3CCC(=O)c3nccs3)cccc12	32076161	KACDHMPRLCAESX-OFNKIYASSA-N	613.810	3.317	0	1	KGAF	in-vitro
CCOC(=O)O[C@H](C)OC(=O)CNC(=O)[C@H](CSSC[C@H](N)CCSC)Cc1ccccc1	35309210	BJCNUZJDFWFVBY-NZSAHSFTSA-N	518.723	3.486	0	1	KGAF	in-vitro
COC(=O)C1=C(C(=O)OC)[C@@H]2N(CC=C(C)C)c3ccccc3[C@@]23CCC(=O)N(CCc2ccccn2)C3=N1	36381571	LKBNIFCNTLKUNY-YZNIXAGQSA-N	528.609	3.352	0	1	KGAF	
C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O	49739583	AEWCNAURTILZJX-GWUKSHLISA-N	648.760	3.316	0	1	KGAF	
CC(C)S(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1	58660987	RBNCIMLJUIXWSM-SFTDATJTSA-N	561.035	3.493	0	1	KGAF	
CCN[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1	82151715	SIIBLYWXKABCAD-NHCICSSKSA-N	623.698	3.410	0	1	KGAF	
Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2ccnc3ccccc23)CCC(N)=O)C(C)C)no1	95552400	ZWZVIAQVWZFRBG-QPQAHCDJSA-N	686.741	3.202	0	1	KGAF	
Cn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c([C@H]4CCCO4)nc4ccccc43)nc21	95557058	FJJMPVCDEUSYIP-HSZRJFAPSA-N	560.703	3.373	0	1	KGAF	
O=C1O[C@@H](CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)CN1c1ccc(N2CCOCC2)c(F)c1	95592811	VUNFHFMYQDUQRO-INIZCTEOSA-N	504.367	3.273	0	1	KGAF	
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	95636310	WJMMBVSOQPALFO-INDFQWQJSA-N	634.851	3.465	0	1	KGAF	in-vitro
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95715580	YHBHFYCRYPGHOF-IUKKYPGJSA-N	507.628	3.311	0	1	KGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95731198	YZGVRROAGSWMNC-IUKKYPGJSA-N	507.628	3.313	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)O3)cc1	95750214	LRVBMWIPYPVUEO-MVPDCNEZSA-N	639.837	3.483	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1	95771590	DQXOTYCHMPVTOU-DVHCVUMVSA-N	569.680	3.307	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C	95865238	IQTMUVYLQOIYPF-RLSLOFABSA-N	525.650	3.225	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1	104341454	STIULSHSYPVJSA-RRPNLBNLSA-N	580.726	3.497	0	1	KGAF	
CC(C)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1CC(O)CN1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](C(=O)NC(C)(C)C)C(C)C)C(=O)NC(C)(C)C	169360459	BYOWPXHGRRGXTL-QMJUWMABSA-N	718.984	3.312	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCC	299875603	DEPJGNPSMJVHBE-SDHSZQHLSA-N	532.574	3.159	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	299880333	MCMXRSQXGBISAF-SLFPBUGXSA-N	525.646	3.327	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	299885533	VPRVAEPWZRDGOU-RNCAPKPVSA-N	550.700	3.431	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)[C@@H](O)c3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	299886991	YDPPZGPZROZRNG-PDZBSLMJSA-N	559.663	3.192	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(=O)N8CCN(CCO)CC8)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586911028	JVNXCEHEQUHASF-RVIROUGKSA-N	724.940	3.218	0	1	KGAF	
COc1ccc(Cc2ccccc2)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308969	UYRJKJDRUYIMIU-NVGCTPTOSA-N	642.657	3.237	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@](CF)([C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)CC2=O	587466209	MKFYOPAMUQXBLE-XJRZJSSLSA-N	629.682	3.433	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(CCc4ccc5ccccc5n4)cn23)cc1	1772581827	VSTKJPHDBAHVNZ-UHFFFAOYSA-N	556.648	3.391	0	1	KGAF	
O=C(NCCCN(CCO)CCO)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1	1772629853	SEOWTNTWXZLJTP-ZRDIBKRKSA-N	500.603	3.278	0	1	KGAF	
COc1cc2c(N3CCN(C(=O)C4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1	1857653683	MFAAFKAELXSNAX-UHFFFAOYSA-N	510.683	3.408	0	1	KGAF	
CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCNC3CCCCC3)cc2)n(CCC)c1=O	1857773404	NKNOFMSKYVRLEL-UHFFFAOYSA-N	607.800	3.440	0	1	KGAF	
CC(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@@]4(C(=O)O)CC[C@@]23C)C1(C)C	2356473904	UZTOJMXJDIYVJE-LIIVOKKMSA-N	822.046	3.026	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(C)=O)[C@H](OC(C)=O)[C@]12O)[C@@H]1[C@@H](C[C@H]3C)C1(C)C	2356482916	BAMLERHHOGMUAX-NIJIPUELSA-N	514.615	3.474	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NC[C@@H](O)Cc1c(Br)ccc(O[C@@H]3CNC(=O)O3)c1Br)=NO2	2356488638	UQKZBULTPVHBNA-XGDGXMIYSA-N	775.039	3.097	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@H]2CCO)cc(OC)c1O	2356510035	LJTQIPYVUUCVQY-BTNPKARUSA-N	641.762	3.055	0	1	KGAF	
O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)NCCO	72136642	WSDXRSJABXGJPH-LNLMBGBGSA-N	535.616	3.201	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](Cc1ccccc1)C(=O)N2	2486489	ZEIODLFJEUGKAX-KGPYPHOUSA-N	530.669	3.174	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)COn1nnc2ccccc21	26385200	VHUNRRCBXLGTLH-UWUFEASWSA-N	509.607	3.301	0	1	KGAF	
CC(C)[C@@H](C(=O)O)N(C)C(=O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](C(=O)O)C(C)C)OCc1ccccc1	27627333	GJPVONFLVJBXNU-URYJJRPLSA-N	600.709	3.043	0	1	KGAF	
CN(c1cc2cc(n1)N(CC1CC1)CCCCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O	28824412	BPRUCSFYZLMIEE-AREMUKBSSA-N	500.665	3.033	0	1	KGAF	
CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1cccc(C(=O)O)c1)C(C)C	29482608	HWDFFNKCDNDMRY-ULWBFFEXSA-N	737.961	3.211	0	1	KGAF	
COc1cc(-n2c(C)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c2ncccc2c1	35002949	DNQAVKBLXLWBRB-UHFFFAOYSA-N	519.008	3.164	0	1	KGAF	
COCCOCO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C	43939004	VEPRTCLPNWCXAQ-DSFSKDBTSA-N	581.710	3.441	0	1	KGAF	
CC(C)[C@H](C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c2ccccc2)C(C)(C)C)CSC1(C)C	49898656	XTWLQNQBRIPIED-DNQDUQEHSA-N	653.890	3.147	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	58601952	KWJAFFUEDWUZAR-MWCICDNOSA-N	649.833	3.041	0	1	KGAF	
COc1ccccc1N1CCN(C[C@@H](O)CCNC(=O)c2cc3cc(I)ccc3o2)CC1	66151562	WBKIGDGNXRRXNA-IBGZPJMESA-N	549.409	3.349	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](S(=O)(=O)c2ccncc2)C[C@H]1C(=O)NC(C)(C)C	76342586	HJVDBHNPRUSMDC-QNRWOPMTSA-N	650.842	3.387	0	1	KGAF	in-vitro
COCC(=O)N1CCCN(c2nc(NCCCN(C)c3ccccc3)c3cc(OC)c(OC)cc3n2)CC1	82118912	VUFLNLVKQZPQQJ-UHFFFAOYSA-N	522.650	3.271	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1	82165083	MDNDTMZECMTERH-FTJBHMTQSA-N	536.673	3.022	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82198317	SMDRKWMUODJDQR-YULMFSPESA-N	526.630	3.362	0	1	KGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccccc1	82237067	XLJJINYASVLGHK-DQEYMECFSA-N	527.065	3.209	0	1	KGAF	
CC(=O)Oc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[nH]3)c2)cc(C(=O)N2COC[C@@H]2c2ccccc2)c1	84669772	VWDXNHLEXRACJL-QAXCHELISA-N	675.702	3.304	0	1	KGAF	
COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(Cc1cc3c(cc1[C@@]14C=C[C@@H](OC)C[C@@H]1N(C)CC4=O)OCO3)C2	86034065	GCZMAMNLUPNIJZ-HZVBIUAKSA-N	588.701	3.469	0	1	KGAF	
CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)C3CCC3)C(C)=C1C2(C)C	95541377	OSTUWPWATLCWLR-YDTGGVBKSA-N	823.933	3.206	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95715586	YHBHFYCRYPGHOF-YZZKKUAISA-N	507.628	3.311	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@@H]1CN(C)CC1CC1	95834899	JSDMQXJTQZGOQF-CBGDNZLLSA-N	507.678	3.111	0	1	KGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NCC4CC4)O[C@@H]2CO3)c1	95889000	ONYJIVQRGUCJNV-NMVJMZGASA-N	507.587	3.244	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1	95901490	SGAJFFANPLXWDT-IXVWUCSXSA-N	518.607	3.460	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1	95902001	IQCMSFSSZNINGU-ZNGJXQNXSA-N	546.576	3.377	0	1	KGAF	
CCOC(=O)/C=C/C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	96906587	CTSSWDVKQDLESR-QUIMUEFNSA-N	516.543	3.100	0	1	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2	104450663	MZYKIOFVMPUVCK-LEAFIULHSA-N	581.710	3.336	0	1	KGAF	
CC(C)S(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2c(F)cc(-c3cccc(C(=O)OC(C)(C)C)c3)cc2s1	145510769	BMQWCACNEMPCGT-NRFANRHFSA-N	599.728	3.327	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@@H](O)CN1CC[C@@H](NC(=O)c2ccccc2Cl)C1	169308358	ZCKINVIDGUCTHH-YADHBBJMSA-N	547.077	3.001	0	1	KGAF	
COC(=O)C[C@@H]1[C@]2(COC(C)=O)[C@]34C[C@@]1(C)[C@H](OC(C)=O)[C@]3(OC(C)=O)[C@H]1OC(=O)/C(=C(/O)C(C)C)[C@@H]3[C@](C)([C@@H](OC(C)=O)c5ccoc5)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]25O[C@](C)(O4)O[C@@]135	255287197	ZJODDJRKMLLYCL-YFQYSRESSA-N	930.906	3.144	0	1	KGAF	
COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)CC(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@H]3C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)C=C[C@@H](C1)O2	299806668	JEHAMBABWZFXRB-IQWIBAEZSA-N	866.995	3.414	0	1	KGAF	
CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2CCCCN)cc1	299883250	QZUJJMHENUBGKJ-QZFRTWIZSA-N	577.770	3.398	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1OC	299884594	UBXCBWAWOXYSJI-DSKINZAPSA-N	501.967	3.243	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(N)ncc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586910615	IULIYKZBUVGION-WQVNBGFZSA-N	584.758	3.445	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC	587758227	IBTOXRUVGVRBMV-ZLOXQWCVSA-N	517.355	3.231	0	1	KGAF	
CCCCCC[C@H]1C(=O)N(CCc2cnc[nH]2)C=C[C@]12c1ccccc1C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)N2C(C)=O	961781815	GXPMNCZJIRGDAV-ZHTWWQSJSA-N	640.785	3.482	0	1	KGAF	
CCOC(=O)CN1C(=O)[C@]2(c3ccccc3C[C@@H](C(=O)O)N2C(=O)c2cc(Cl)c3c(c2O)C(=O)O[C@H](C)C3)c2ccccc21	962964454	GBKPEGQAPPBOFS-AUGXOCPXSA-N	619.026	3.452	0	1	KGAF	
CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)C(F)(F)CN1Cc1ccccc1	963238329	YEVHBZCKUFXZEF-ZASNTINBSA-N	567.589	3.291	0	1	KGAF	
CN(Cc1ccccc1)c1cnn(C[C@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c(=O)c1Cl	963700210	CVSWCNWYRIYKNB-SECNDIFOSA-N	616.118	3.481	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)/C=C/c2ccc(F)cc2)[C@]1(C)O	1772622411	XXVSTUHYBDBNMQ-HBMYFCQUSA-N	821.981	3.425	0	1	KGAF	
CN(C)c1ccc2c(CC(=O)NCc3cn(CCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)cc(=O)oc2c1	1857608068	LVWUFKNZVJVJBQ-UHFFFAOYSA-N	698.756	3.009	0	1	KGAF	
CC(=O)OC(C)(C)[C@@H]1O[C@]23O[C@@H]1C[C@H](C)[C@@H]2[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O	2356395202	NCPUFUMYGPQEOY-BXBBPDLYSA-N	692.887	3.053	0	1	KGAF	
C[C@@H]1CC[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)(C)[C@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O	2356399294	RRIMLWHUVCZACL-FJKYVOQFSA-N	634.851	3.463	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O)[C@@H]1[C@@H](C(=O)O)C=C[C@@H]1c1cc[nH]c(=N)c1	2356447363	PJPXQGSKZGSJNW-MUXXFZICSA-N	679.767	3.484	0	1	KGAF	
C[C@H](CCC=C(CO)CO)[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(=O)C[C@]12C	2356619240	YBPFPMZERYZNLI-UARXGTMYSA-N	634.851	3.283	0	1	KGAF	
CO[C@]1(CC[C@H](C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2[C@@H]1C	2356669283	VJHNPLQZYCKCDJ-JEBCBPKJSA-N	608.813	3.147	0	1	KGAF	
O=C(NC[C@@H]1OC[C@H](N(Cc2ccc(C(=O)O)cc2)Cc2ccc(C(=O)O)cc2)[C@@H]1O)Nc1ccccc1	2356698952	XBPOKDYOYOPUKN-SDHOMARFSA-N	519.554	3.035	0	1	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](COCc1ccccc1)O[C@@H]2C	199745461	SRQHXAYLCHJEPP-APBOXEOHSA-N	661.752	3.330	0	3	KGAF	
CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	776524	NRQUJSXBWJXKFG-DEOSSOPVSA-N	526.703	3.366	0	1	KGAF	
COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)c3ccc(OC)cc3)c2=O)cc1	25423236	VXJDNKBDYOSXFB-MSOLQXFVSA-N	524.599	3.318	0	1	KGAF	biogenic
O=C([C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)N1CCC(CCF)CC1	27179070	XCFPRCZUVVAKAM-LSYYVWMOSA-N	584.714	3.291	0	1	KGAF	
CCO/C(O)=C1\C(COCCNC(=O)Nc2cc[nH]c(=O)n2)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	27647446	RSQIPSDEJPGUNE-SSRRSSPNSA-N	545.980	3.053	0	1	KGAF	
O=C(Cc1cccs1)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc4ccccc4s3)CS[C@@H]12	27760265	GPHAFXZAUZEZOR-LPHOPBHVSA-N	503.652	3.431	0	1	KGAF	
COc1cc2c(N3CCN(C(=S)NCc4ccc5c(c4)OCO5)CC3)ncnc2cc1OCCN1CCCC1	28383025	YRPZHVXTMXWGGW-UHFFFAOYSA-N	550.685	3.038	0	1	KGAF	
CC(C)COC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	29347526	HSFWMLBQAHNYKT-FPCALVHFSA-N	587.762	3.137	0	1	KGAF	
Cc1ccc2cccc(-n3c(C)nnc3SCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c2n1	35002943	DSGBZNXYHOTNGR-UHFFFAOYSA-N	503.009	3.464	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)C[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1	36774703	IRVGSOYIZUFASQ-KKMKKMCMSA-N	698.902	3.364	0	1	KGAF	
Nc1ncnc2c1nc(NCc1ccc(Cl)c(Cl)c1)n2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H]1O	42963655	PTHFXORLUDDFQZ-ZDXOVATRSA-N	531.400	3.163	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)CC(c1c(O)c(-c3cccs3)nn(CC3CCCC3)c1=O)=N2	44352549	NTXMZPBIYAHNJI-UHFFFAOYSA-N	548.668	3.147	0	1	KGAF	
COc1ccc2sc(SC[C@H]3O[C@H](n4cnc5c(NC6CCCC6)ncnc54)[C@H](O)[C@@H]3O)nc2c1	49019346	UOFDOFHVLICLSM-YHFKFMBFSA-N	514.633	3.211	0	1	KGAF	
CN(Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2C)C[C@@H](O)c1ccccn1	49775708	CREJFNMGTZPNLC-RUZDIDTESA-N	546.027	3.122	0	1	KGAF	
CCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O	49778010	IVBOPPJGGLJNOB-FQYQUSJJSA-N	552.532	3.363	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4cc(C)nc(N5CCCCC5)n4)CC3)c(F)c21	71318975	NZMQDGNXQJHGSV-UHFFFAOYSA-N	512.561	3.413	0	1	KGAF	
NCCCCNC(=O)[C@@H]1CN(C(=O)[C@@H](N)Cc2ccc3ccccc3c2)C[C@H]1C(=O)NCCc1ccc2ccccc2c1	72118462	JFWUYPARTMHXCH-IWWXRALLSA-N	579.745	3.151	0	1	KGAF	
COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c(OC)c1	82197655	IEYQEZHPHJXFKP-NOZRDPDXSA-N	504.587	3.043	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95823037	LRVFOUUFOYKUDK-FHAGJXEFSA-N	531.698	3.340	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C1=O	95836731	RNRGMNIDXDVDTM-RNHFSVANSA-N	638.772	3.337	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccncc2)O3)cc1	95861403	VIFDCVGSJWJUQF-CTWZREHQSA-N	566.724	3.472	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@H]1CO2	95889350	JBTIQANUJJTSSX-ZEYPLWLESA-N	515.994	3.012	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[C@@H]1CCCCNC1=O	104943667	GIWAJBGGHSTIOR-AEFFLSMTSA-N	609.549	3.089	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)cs1	104950848	AJJSOHTWHITDEN-FCHUYYIVSA-N	536.654	3.309	0	1	KGAF	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC	168412408	WGHJKYWWSVIRLL-JYFHCDHNSA-N	513.635	3.476	0	1	KGAF	in-vitro
O=C(O)CCn1cc(-c2cnc(NC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1	169326289	GPNNPPMAYKTUJO-HXUWFJFHSA-N	559.670	3.351	0	1	KGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C(C)=C[C@@](OC(C)=O)(C[C@@H]4C)[C@@H]3C2=O)CC1	169371070	MGMRQABEGQLUFM-YHHKJLSQSA-N	509.647	3.116	0	1	KGAF	
CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@H](COc3ccccc3)NC(=O)c3ccccc3)C[C@@](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@H]1O)C2(C)C	169372592	CBAXZUOXKVIXJP-YJOPLBLSSA-N	885.960	3.234	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1[C@H](OC)[C@@H](OC)[CH][C@H]2[C@H](OC(=O)/C(C)=C/C)[C@@H](C)[C@@H](C)[C@@H](O)[C@@H]3[CH][C@H](OC)[C@@H](OC)[C@@H](OC)[C@H]3[C@H]12	255201799	CCYOVZSNWUUUNW-FJAMKKIVSA-N	608.769	3.365	0	1	KGAF	
CN1C[C@@H](CC2SCCCS2)O[P@]1(=O)OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(O)nc2=O)C[C@@H]1O	299849725	RYYURYAVRLGORX-CPIFBPLASA-N	584.451	3.005	0	1	KGAF	
CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)c3cnccn3)C2)cc1	299881139	NLNJWWQXABBOBU-SLQPCKNISA-N	516.642	3.294	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	299881347	NVUBBMLQKYXZNC-PISWEHOVSA-N	543.064	3.347	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	299881348	NVUBBMLQKYXZNC-RIEVBORMSA-N	543.064	3.347	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	299885490	VOVOAOKDBSODGQ-BBVXACFBSA-N	520.674	3.254	0	1	KGAF	
COC(=O)c1ccnc2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc12	587177025	LNYWTGDRVWOPIB-TXEJJXNPSA-N	523.544	3.108	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)ccnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205250	OGHIVTOIEDJZEM-XOETXKDRSA-N	546.628	3.288	0	1	KGAF	
C[C@]1(c2ccc(-c3ccccc3)o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317013	STHQDNUCUDPKFF-CMGOAQFESA-N	602.592	3.071	0	1	KGAF	
CC1(C)C[C@H]2C3=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@]4(C)[C@@]3(C)C[C@H](O)[C@]2(CO)[C@H](OC(=O)c2ccccc2)C1	618005612	GRNFGBBADZIGAQ-MUQAOVEXSA-N	873.090	3.235	0	1	KGAF	
COc1cccc([C@@]2(CCC3OCCCO3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1OC	961781081	IOZPKRHSIVPCBM-RLSUVSHZSA-N	631.726	3.182	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(c1ccc[nH]1)C(Cl)(Cl)Cl	961781930	HBTCHAOZFYCLTR-WATLYSKOSA-N	563.869	3.320	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(CCCC(=O)O)c1ccc(C)c(C)c1	961951243	OANDNDNXVYPDBZ-XNMCCTNNSA-N	571.674	3.494	0	1	KGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)NCc4cccs4)c(OCC(=O)O)c3)CC2)cc1	1772616291	LMKYXWRSIJJSBH-UHFFFAOYSA-N	573.693	3.440	0	1	KGAF	
CN(c1cccc(CN=c2[nH]c(Nc3ccc(OCCCOCCC(=O)NCCOc4cccc5c4C(=O)N([C@@H]4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O	1857607668	ATTMBNXPUWOYNQ-WJOKGBTCSA-N	896.902	3.441	0	1	KGAF	
CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C	1857627064	KNWLTQIEQCDNSD-ZVBOOHQUSA-N	534.701	3.379	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C	1857765268	VTMBTGQUKIEUCM-FUBBUTDDSA-N	508.615	3.186	0	1	KGAF	
CC(=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]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C)CO	2356571964	LJXHGBBGOLNHCU-XOUWYLLBSA-N	638.883	3.297	0	1	KGAF	
CNCN[C@H](CCC(=O)N[C@H](CS[C@@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C(CCCO)[C@@H]1C(=O)OC2=C13)C(=O)N[C@@H](O)C(=O)O)C(=O)O	2356620657	AODSGGOBPLEOCG-YPKYCDIHSA-N	824.010	3.081	0	1	KGAF	
N=c1[nH]cc([C@@H](c2[nH]c(=N)[nH]c2C=CCNC(=O)c2cc(Br)c(Br)[nH]2)[C@@H](CN)OC(=O)c2cc(Br)c(Br)[nH]2)[nH]1	2356663963	BLRVIRVYVPYDEW-HUUCEWRRSA-N	794.101	3.424	0	1	KGAF	
CC[C@H](C)C(=O)O[C@H]1OC[C@@]23[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2C[C@H]1O[C@@]24[C@@H](O)C[C@@H](c5ccoc5)[C@@]2(C)CC(=O)[C@H]3[C@@]14C	2356812408	BJKNIWWFUYSEEL-CQGAGZMCSA-N	658.741	3.063	0	1	KGAF	
CC(C)C=C[C@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356830338	JGXKQFAUCAZKSE-QNFWOOKLSA-N	580.762	3.423	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1	26577389	FFYFBFASQTXZRA-HUNVPQJGSA-N	703.885	3.120	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc(C(=O)O)cs1	27989954	FTHKDFFLXQKSKJ-NJYVYQBISA-N	694.710	3.066	0	1	KGAF	
CN(C)Cc1nccn1-c1ccc(C(=O)N[C@@H](CC(=O)Nc2ccc(Br)cn2)C(=O)N2CCCCC2)cc1	28366253	MWAIBIFDJOMYFN-QFIPXVFZSA-N	582.503	3.231	0	1	KGAF	
O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1)OCCO	42920760	DAYJDLKGFSGOQF-UHFFFAOYSA-N	558.643	3.103	0	1	KGAF	
O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1cnc2ccccc2c1	43543967	PIFGNWBIBJGKIT-FPOVZHCZSA-N	527.375	3.391	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N(C)C)cc(-c3ccccc3)n2)CC1	49756363	XLWSVQNTNCZCRR-QHCPKHFHSA-N	597.669	3.243	0	1	KGAF	
Cc1nc(NCCN2CCOCC2)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)n1	72176069	WHZMCJZHYNRDAM-UHFFFAOYSA-N	534.646	3.464	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1	72317902	ZVNBBXBYHWBYMC-ILBGXUMGSA-N	538.688	3.118	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=S)Nc1ccc(OC)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1	82164748	YOSZUCMSNNEBDL-MJJZVZMBSA-N	709.845	3.306	0	1	KGAF	
Cc1cccnc1CN1CC[C@@]2(C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)N2c2cc(=O)[nH]cn2)[C@H](C(=O)O)C1	84707987	IKRBATNLEJBCTM-DLLPINGYSA-N	564.602	3.459	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	95612400	DMCWXUVMVDDSKC-SEXBWERRSA-N	774.960	3.038	0	1	KGAF	
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](NC(=O)c4ccccc4)[C@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	95614531	RNAMJRRGAKLJRS-JJCPDRTQSA-N	811.881	3.165	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)O2	95821724	RCXZWUYRMIXVKB-FHAGJXEFSA-N	531.698	3.340	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)CSC(=S)c4ccccc4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105127213	UAOUDILWWATPKS-QHCPKHFHSA-N	637.832	3.075	0	1	KGAF	
C[C@H]1O[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[C@@H](O)[C@H]1O	118937661	NQOMDNMTNVQXRR-GTJMJVPUSA-N	504.664	3.485	0	1	KGAF	in-man
CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	165665733	FJNMCCLYCQTFEL-CRXYYGHGSA-N	674.861	3.364	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccc(cc5)C/C=C\CCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C	169349626	WONPQXODCPQOLY-DNMJCVRBSA-N	815.913	3.134	0	1	KGAF	
CCCCCCNC[C@@]1(O)[C@H](C)O[C@@H](O[C@@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC	169371777	WDHWQDWDTZXTJP-RVCIGHPOSA-N	848.173	3.099	0	1	KGAF	
COc1nc(N)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(C1CN(C)C(=O)N(C)C1)C2=O	169705602	ROYOOEDSXUZTAX-IBGZPJMESA-N	525.013	3.076	0	1	KGAF	
CCOC(=O)O[C@H](C)N(C(=O)c1c(-c2ccc(C(=O)N(c3ncccc3C)[C@@H]3CCCNC3)cc2)cnn1C)S(C)(=O)=O	219154393	KKQAXPHIUKCBFX-NFBKMPQASA-N	612.709	3.110	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@H]4[C@]32C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	255225038	KYEPMUXDDWZMLX-JCVSTYMVSA-N	865.023	3.073	0	1	KGAF	
CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(N5CCOCC5)n4)C3)cc2)s1	261161142	QXFBTFYEKZRDOB-HTAPYJJXSA-N	551.673	3.185	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@@H]2O[C@H](C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	261186139	XMTXQDIZYVDCJX-NFACQCPFSA-N	509.569	3.095	0	1	KGAF	
CO[C@@H]1O[C@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@H](O)[C@H](O)[C@@H]1O	299810288	QISQMCZIWCKFBI-IMPSVOGOSA-N	619.683	3.328	0	1	KGAF	
COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1	474603820	CWLSBWCZNQYTAO-XMMPIXPASA-N	601.110	3.493	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Br)c(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283558	UPSGVHLCZHQXBO-ABPSVTMWSA-N	680.298	3.162	0	1	KGAF	
C[C@]1(c2cccc(-c3cc(C(=O)O)ccc3F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288997	AOBBQOFIDMYPTM-KQIFFABSSA-N	674.630	3.316	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccc(F)cc4)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587295580	ZNOLZNWTVXMSES-RHDLFITASA-N	606.555	3.036	0	1	KGAF	
CC(=O)c1cc2c(nc1C)Oc1ccc(C)cc1[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587301569	IKWXICRQKCTNCZ-VWDUUNGPSA-N	683.666	3.160	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2c[nH]c4ccccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587302743	GCABWVXXYRXWLK-SCZJZVEPSA-N	637.641	3.321	0	1	KGAF	
Cc1ccc([C@@]2(c3ccco3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587315633	NSIMEJUOORMTGG-YHBOIUAFSA-N	616.619	3.050	0	1	KGAF	
Cc1cc(-c2cccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)ccc1O	587320803	RAPOWNCGUMUXSL-ZRNVJYDMSA-N	628.630	3.318	0	1	KGAF	
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@]1(Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C3=O	587575795	DJSZKRVTPPJHLW-JPCQTJEISA-N	709.704	3.400	0	1	KGAF	
COC(=O)c1nnn(-c2c(-c3ccc4c(c3)OCO4)[nH]c3c2c(Br)cc2n[nH]cc23)c1C(=O)OC	587623100	KVAGNGVGOAYASP-UHFFFAOYSA-N	539.302	3.356	0	1	KGAF	
CCC(=O)N(C[C@H]1CCCCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1	653759944	HZHZYPWUASGOMR-KDAKBFSJSA-N	685.822	3.034	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(COC(F)(F)F)c1cccc(F)c1	962045463	PMXVZOWNPVJGKO-VBOOUTDYSA-N	573.543	3.297	0	1	KGAF	
COc1ccc2c(c1OC)[C@](CC(=O)C(F)(F)F)(c1ccn(C)n1)N(C(=O)c1ccccc1N)CC2	963135915	GEYJPFOSQMTHHL-DEOSSOPVSA-N	502.493	3.483	0	1	KGAF	
COc1cc2c(N)nc(N3C[C@@H](C)N(C(=O)C[C@@H](N)c4ccc(F)cc4)C[C@@H]3C)nc2c(F)c1OC	1772643345	OWJUKPOJOLXYSV-QWQRMKEZSA-N	500.550	3.023	0	1	KGAF	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CS[C@@H]3c3ccccc3Cl)s2)cc1	1911572198	QIBISCILFXVGIQ-QGZVFWFLSA-N	542.089	3.348	0	1	KGAF	
C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@H](C)[C@H]2[C@@H]1O	2356317455	SWRRZEDUYIQUEX-DRSLUOETSA-N	513.708	3.197	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@H]1C	2356446364	GFKKFJZHIQTYRK-OBZAYJEDSA-N	745.992	3.307	0	1	KGAF	
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	2356448123	PWDIAPLOLMCRTB-QWVIZSDBSA-N	534.572	3.415	0	1	KGAF	
C[C@@H](OC(=O)C=Cc1ccccc1)[C@@]1(O)CC[C@@]2(O)[C@]3(O)C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@@]21C	2356490134	XYEAISIWVWEEAZ-PJJZARAWSA-N	676.803	3.317	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@H](C4(c5ccccc5O)CCCCC4)C=C[C@@]32C(=O)O)ccc1O	2356864966	WIFCSHNOLPGGBH-BQYIYLEDSA-N	839.895	3.163	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c2)cc1	8686941	ABQYLHOVDFNHIS-UHFFFAOYSA-N	559.666	3.386	0	3	KGAF	
CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1	765495	YEAHEUKYQXLYJD-NDEPHWFRSA-N	592.737	3.271	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccccc1N)OCC	4333303	BRAHINUBQFUTNH-VWNXMTODSA-N	533.562	3.346	0	1	KGAF	
CCOc1ccc([C@H](CC(=O)O)NC(=O)CN2CC[C@H](CCc3ccc4c(n3)NCCC4)C2=O)cc1F	13436119	FJUFYEBFJYPEFS-AVRDEDQJSA-N	512.582	3.091	0	1	KGAF	
CS(=O)(=O)Nc1cccc(-c2c(Cl)nc(NCCc3ccccc3)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2)c1	14956033	AXZMLQRFBDPEMG-UHFFFAOYSA-N	608.124	3.190	0	1	KGAF	
COc1ccc2c(C)c(CC(=O)N[C@H](C(=O)NCCCCCC(=O)O)c3ccccc3)c(=O)oc2c1OC	15959484	BRGUTFVBNOTXJB-DEOSSOPVSA-N	524.570	3.280	0	1	KGAF	biogenic
CCCCCC(=O)NCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28015800	TWDXDBXTMJQLRD-LOSJGSFVSA-N	576.650	3.430	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1Cl)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1	28520540	PBHKXVJFSKYMRO-IGBKUBFESA-N	603.167	3.407	0	1	KGAF	
CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1	28951848	MEQSMKIFBMBPQX-UHFFFAOYSA-N	509.420	3.388	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O	28966048	GUCGCZADXZBWLB-ZIUUJSQJSA-N	613.844	3.145	0	1	KGAF	
O=C(COc1ccc(Nc2nc(OCCc3c[nH]c4cc(Br)ccc34)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)N1CCCC1	29050752	FUNQQOHXPDXABS-GUYMFIDCSA-N	708.570	3.048	0	1	KGAF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(C[C@@H](CCN2C(=O)c3ccccc3C2=O)C(=O)O)CCCCC1	29465982	FQVQDEYRKOZWHR-BWKNWUBXSA-N	563.651	3.196	0	1	KGAF	
CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)NC(C)C)CC3)s2)cc1	40875149	JWKIHGMBZXIUII-OAQYLSRUSA-N	509.650	3.375	0	1	KGAF	
CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)c3ccc[nH]3)c2)CC1	42920945	OBOJCDJVZLTBDJ-UHFFFAOYSA-N	624.674	3.019	0	1	KGAF	
CC(=O)CCC(=O)OC[C@]12C[C@H]3O[C@]4(O)[C@@H](O[C@H](C)C[C@@]45NC(=O)CS5)O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12CO	49932147	FCWHOWSMVHUVPC-RHULYGNDSA-N	717.878	3.160	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1	82235360	PSSGUGPOPBLXOR-HUVFLSCGSA-N	532.751	3.482	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95807934	UNUBRXYGYPBDEV-GOFIJKOKSA-N	689.839	3.336	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809856	KRAPSOKGWJIRJB-FONBTEPMSA-N	609.749	3.245	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95820254	SFUGSXPFEQWGAS-UMDYSXRGSA-N	721.899	3.346	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccncc2)O3)cc1	95822153	WYZZDAWEWLOQIJ-SYZUXVNWSA-N	582.723	3.172	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NC(=O)c3ccncc3)cccc2C1=O	95833824	TURDGVSNTPNANO-UYXZNNOOSA-N	575.622	3.447	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O	95856940	KUULAZFVSMPUFO-UZEJHQAJSA-N	509.603	3.085	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@]34O[C@]2(O)[C@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	104053189	AOUYWWJPLUTFAB-DZEONUOVSA-N	586.634	3.396	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104534780	QABQEMZIWRFVQD-DHIUTWEWSA-N	557.644	3.041	0	1	KGAF	
O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4cnco4)cc3)CC2)C1	148736114	HMDUWHWFAVYNPC-LJQANCHMSA-N	509.994	3.310	0	1	KGAF	
NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	169321163	DNVSIHNWFQFDTF-NSOVKSMOSA-N	537.620	3.106	0	1	KGAF	
COc1ccc2c3c(ccc2c1)-c1c(cnn1[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)CC3	169339086	CVUPRFUGYLZAII-TWZZTNFBSA-N	580.590	3.066	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)cccc12	586934736	IQULMJNVWUGDFC-INIZCTEOSA-N	559.599	3.386	0	1	KGAF	
Cc1c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[nH]c2c(Cl)cccc12	587289320	FCAWYKWDOKWIDK-LUVNNTGBSA-N	610.015	3.080	0	1	KGAF	
C[C@H]1CCCN(CCCOc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)C1	587298813	CILSSNPYKOOWDW-AZGRBHMCSA-N	677.747	3.138	0	1	KGAF	
CCOc1cc([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(Br)c1OC(F)F	963208851	UGEHVYSIKWTFBZ-ZQIUZPCESA-N	511.323	3.020	0	1	KGAF	
CO[C@@H](C)C(=O)N1CCc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1	1772605896	FQWWKVZBYLUHMI-AWEZNQCLSA-N	511.520	3.399	0	1	KGAF	
COCCN=c1ncc([C@@H](C)Oc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c[nH]1	1857584599	QOKLBERMSPOEIS-OWHAOFTHSA-N	509.382	3.231	0	1	KGAF	
CN1CCN(C[C@H](O)COc2ccc(C3(c4ccc(OC[C@@H](O)CN5CCN(C)CC5)cc4)C4CC5CC(C4)CC3C5)cc2)CC1	1857593187	FEZHWTLDPRFKCA-BPEUSLFESA-N	632.890	3.403	0	1	KGAF	
COC(=O)[C@@]12C(=O)[C@H](C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@]34CC[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O	2356317555	BGLRSZBGFHMOKT-JIAPHSLFSA-N	500.588	3.206	0	1	KGAF	
Cc1c(C(=O)CCc2ccccc2CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(C(=O)O)cc2c1O	2356371766	PTFPVYADZQUUBP-QFDASAPQSA-N	632.662	3.037	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)O[C@@]3(CC[C@@]2(C)[C@H]2[C@H](OC(=O)c4ccccc4)C=C[C@](C)(O)[C@]12C)COC(=O)C3	2356385075	HMJFDWMBGFELMO-OPAYQLSISA-N	570.635	3.293	0	1	KGAF	
C[C@@H]1CC[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(=C2[C@@H]1C)C=C[C@H]1[C@]3(C)CC[C@H]2C(C)(C)[C@@H](O)[C@@H](O)C[C@]21C	2356419213	KGDLSCYYZVWTEV-HEGCUIAQSA-N	632.835	3.239	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)C=Cc4ccc(O)cc4)O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@@H](O)[C@@H]3OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)ccc1O	2356503932	ZEQORUCQVCNBHD-QHBUDKIMSA-N	998.940	3.063	0	1	KGAF	
CCCCCC=CCC=CC=CC=C[C@H](SC[C@H](NC(=O)CC[C@H](NC)C(=O)O)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O	2356511606	FPLBRCJNODNRQZ-SSUZURRFSA-N	639.812	3.038	0	1	KGAF	
CCCCCC=CC=CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@@H]2OC(=O)C=CC=CC[C@H](O)C=CC=CCCCCC)[C@@H](O)[C@H](O)[C@H]1O	2356579269	WHBQKCNBNMZYEO-SRZBKLNVSA-N	858.975	3.429	0	1	KGAF	
CCCC[C@@H](C[C@@H](O)CCCCCCCCCCC(=O)c1c(O)cc(O)cc1O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356608678	SOXCKQVMWFZPNW-JDIPTFSZSA-N	586.719	3.013	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)C(C)=O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O	2356640759	PKYCKHLMHMYUBV-YRSLGNHCSA-N	758.902	3.112	0	1	KGAF	
CNC(=N)NC[C@@H]1C[C@H]2C[C@@H](C=C[C@]2(O)C[C@@H](CCc2ccc(O)c(OC3CCNCC3)c2)OC(C)=O)[C@H]1C	2356775708	QAXDKIOQDDPTJC-HUMRXQOHSA-N	542.721	3.101	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)NC(=O)[C@H](CCc2ccccc2)N(C)C(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H](C(C)C)NC1=O)C(=O)O	2356832195	HZXYJCCVMAKAEX-UOMQIRJESA-N	852.112	3.410	0	1	KGAF	
CC(C)[C@H](O)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356872914	ZBZWURWJOKFAOC-UEFZOPBSSA-N	532.740	3.323	0	1	KGAF	
COc1ccccc1N1C(=O)c2ccc(C(=O)NC[C@H](O)CN3CCN(c4ccccc4OC(C)C)CC3)cc2C1=O	26282744	IDSYRZJPBIXBRS-QHCPKHFHSA-N	572.662	3.196	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](CC(=O)O)Cc3ccccc3)N2C1=O	27525552	FORFDJKYIXRELO-LDLZHSJESA-N	546.624	3.462	0	1	KGAF	
CC[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)CNC(=O)c1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28015137	ZZYNRUGWAYMLDW-FTJBHMTQSA-N	582.613	3.164	0	1	KGAF	
Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1	28755008	SXUSCUYJIUDJQH-RUZDIDTESA-N	573.600	3.049	0	1	KGAF	
COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccnc(OC)c3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1	49775208	HWOCLYGPEMXZRD-ZTBAGHRESA-N	594.138	3.110	0	1	KGAF	
CCS(=O)(=O)N1CCC([C@@H](CCN2C[C@H]3CN(C(=O)c4c(C)ncnc4C)C[C@H]3C2)c2ccccc2)CC1	64513354	QKGLJRWKELQVMG-VJGNERBWSA-N	539.746	3.333	0	1	KGAF	
COCCNC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1cc(OC)c(OC)c(OC)c1	82144776	PSXICBIGYKBPBV-UHFFFAOYSA-N	512.563	3.175	0	1	KGAF	
COc1ccccc1Nc1nc2cc(C(=O)NCc3cccc(C(N)=O)c3)ccc2n1CCN1CCOCC1	82191434	KNVAFPIMHRGZHQ-UHFFFAOYSA-N	528.613	3.150	0	1	KGAF	
CCCNC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]1OC(=O)NCCC	84632331	FFBNBUQCPQARMQ-QHOMFEBYSA-N	602.593	3.071	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C	95614318	URGZJJZACMROIV-PRUOOZJCSA-N	826.045	3.434	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2c(NC(=O)c3cnccn3)cccc2C1=O	95833335	CPPFQQQOTXHNMM-YTZAWJCFSA-N	550.591	3.252	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95848251	PKTRFCGFRBZOLH-FHAGJXEFSA-N	546.690	3.066	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)O2	95853235	ZJSYKXMVEOUFIY-IECBHUPTSA-N	517.671	3.411	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]1CO2	95892885	CMDXATVLXHEPLP-JCTONOIOSA-N	512.582	3.443	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1N(C(=O)[C@@H](NC(=O)NC2CCCCC2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939016	DYYWTRNGBYIDDH-KZQOYIJHSA-N	607.796	3.162	0	1	KGAF	
COc1ccc(CCCC(=O)N2CCN(c3nc(N[C@H]4CCCCNC4=O)c4cc(OC)c(OC)cc4n3)CC2)cc1	105115557	PHFIQPTUFWOCRF-DEOSSOPVSA-N	576.698	3.408	0	1	KGAF	
CCc1cc(-c2noc(-c3cc(OC)cc(C(CC)CC)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	141622206	JFSZRSGALUVQMK-FQEVSTJZSA-N	512.607	3.430	0	1	KGAF	
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NCCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C	150522331	XMIJDZJXXSLMTK-WATWFJIKSA-N	921.203	3.316	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150554926	PJUKZJRPEURTMY-LYXHNOTDSA-N	908.151	3.229	0	1	KGAF	
N[C@H](CS[C@H](/C=C/C=C\C=C/C/C=C/C1CCCCC1)[C@@H](O)CCCC(=O)O)C(=O)NCC(=O)O	169327615	JHPQQRVMSCAIJZ-XEGSBNLZSA-N	508.681	3.427	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	169341458	PXWCYYFVTRXISV-UHQAECOESA-N	825.094	3.375	0	1	KGAF	
COC(=O)[C@@H]1CCCN1C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(C)o3)[C@@H]3CCCS3)c(=O)c2=O)c1O	207381408	HDQNDRCZSVEGSG-IHPCNDPISA-N	539.610	3.460	0	1	KGAF	
CN1C(=O)COCC12CCN(C(=O)c1cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]1)CC2	222322979	COGDXHDOZNFDOW-UHFFFAOYSA-N	535.008	3.219	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@H](OC(=O)c1ccccc1)[C@H]2OC(C)=O)[C@H]3O	238761242	IDJPGKYVMRHHNF-RPABTWNFSA-N	610.656	3.002	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N1[C@H](C(=O)N(C)Cc2ccccc2)C[C@@H]2CCCC[C@H]21)[C@@H](C)O	253638735	UKLJHVZDGRSRNQ-PUZHESKDSA-N	643.785	3.033	0	1	KGAF	
C/C(=C/CC[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]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C)CO	254078491	QAXBECHONHXMHS-GNVAJNBYSA-N	638.883	3.297	0	1	KGAF	
C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CCC=CC[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1	254133991	HKFDJFYKRXTMJU-MLQASWRXSA-N	524.633	3.499	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	299821768	KSMBSRZMXQIWHU-PLUWKHBFSA-N	835.060	3.340	0	1	KGAF	
COc1ccc(C(=O)CN2C(=O)COc3cc(C)c(S(=O)(=O)N4CCN(c5ccccc5OC)CC4)cc32)cc1	299861645	LTRYDOLMPUHVMW-UHFFFAOYSA-N	565.648	3.131	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(Cl)c(Cl)cnc4[nH]3)cccc12	586934212	CTFVPSYAMQTPRW-AWEZNQCLSA-N	507.403	3.379	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(F)c(F)c(F)c4[nH]3)cccc12	586935242	KSDBRAZQOYWLQQ-INIZCTEOSA-N	533.580	3.482	0	1	KGAF	
CNS(=O)(=O)c1ccc(CCc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)cc1	586947478	ZXLAFOPBCHYTML-UHFFFAOYSA-N	560.724	3.298	0	1	KGAF	
COc1ccc([C@@]2(C(=O)c3ccccc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587283002	BBCWBNQOJCPTLF-VWDUUNGPSA-N	721.111	3.345	0	1	KGAF	
Cc1c(F)cccc1-c1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1	587288806	JEHKPJZBEYJXSE-PUJFXAHDSA-N	620.582	3.345	0	1	KGAF	
COC(=O)c1ccc(-c2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c(F)c1	587291052	NBORCQUZWMBECU-VXUDEVRBSA-N	688.657	3.404	0	1	KGAF	
CC(C)[C@@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587301861	RTNSHGNWSOTQBL-YUXQZFMSSA-N	691.730	3.092	0	1	KGAF	
Cc1ccc([C@@]2(c3[nH]c4ccccc4c3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587304593	SUSYIPAWRORCCT-BWMJOXEGSA-N	695.677	3.328	0	1	KGAF	
CC1(C)c2ccccc2C2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587311675	FQEXXHUAIFOQFV-UOSWPLJASA-N	638.669	3.479	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@@H](c4ccccc4O)Oc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314941	KYIGCTJKFPLVSG-GVEBUZJRSA-N	656.640	3.021	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12c1ccccc1OC(=O)[C@@H]2CN1C(=O)c2ccccc2C1=O	963144649	LZDXGCHBJZHTSK-BDQLRRHOSA-N	575.599	3.465	0	1	KGAF	
C[C@]1(c2nn(-c3ccc(F)cc3F)c(=O)nc2O)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963173596	DXOGKUYSPMBXDU-VLIAUNLRSA-N	516.810	3.146	0	1	KGAF	
CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@@]2(O)[C@@]12c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C	963842489	XPWYSOBBEZZXQK-ZLWLUESOSA-N	639.786	3.201	0	1	KGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@H]1c1ccc(Cl)s1	1772600705	VSICMRXAUSUMMB-AWEZNQCLSA-N	508.975	3.425	0	1	KGAF	
CC(=O)OC(C)(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21CO	2356306422	BNULSESSHFNLQU-KLOYFXOLSA-N	524.739	3.429	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2[C@H](O)C=C3C[C@@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]3OC(=O)C=Cc1ccccc1	2356577873	VMOOHFUGVODOEB-ICBHYRLCSA-N	538.637	3.298	0	1	KGAF	
COc1cc([C@H](CO)CC(C)C)c2c(c1OC)O[C@H]1c3c(cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3-c3ccccc3)OC[C@H]21	2356607239	ROKOWDSWTQBKDO-GXJIUOTJSA-N	652.693	3.374	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H]([C@H](C)CC)NC(=O)c2csc(n2)CNC(=O)[C@H]2N=C1O[C@H]2C	2356684078	JFWABYMXSVHLEW-KFUGMXNISA-N	532.692	3.077	0	1	KGAF	
CCc1cc(O)cc(C2(Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@](O)(C[C@@H]5CNCN5)[C@H](O)[C@@H]4O)cc4oc(-c5ccc(OCCc6ccc(N)[nH]6)cc5)cc(=O)c4c3O)CCCC2)c1	2356868964	XGMKQCYYTQOYOV-KZCVYHTMSA-N	842.899	3.364	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)CC1CC1	61947889	JHXJRFWOBYVITI-HOOSLVGPSA-N	519.639	3.188	0	3	KGAF	
CCC/C=C/c1ccc(CN2[C@@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1	72103602	ZASHOVILKZFCPN-HWMYGDGXSA-N	545.706	3.053	0	3	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](OC(=O)CCCC(=O)NCCN)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C	27412823	IMOPEGCRCTVYIF-ZIINUWHCSA-N	711.926	3.162	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCc1nc2ccccc2[nH]1	27627665	DANFDLDCLSODGV-RPLLCQBOSA-N	511.626	3.068	0	1	KGAF	
N[C@@H](CCC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1)C(=O)O	27881884	AWYHIRMGKSAPOA-SNYIIPAISA-O	658.631	3.096	0	1	KGAF	
NCCC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1	27887609	CIKCRDDEHOMKBX-NFBKMPQASA-O	600.595	3.253	0	1	KGAF	
CN1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1	29040618	XMTAJBTUPLHEDT-UHFFFAOYSA-N	535.555	3.438	0	1	KGAF	
NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)c2ccccc2)CC1	36285079	AHEQLHPQBXIPCC-RUZDIDTESA-N	583.520	3.043	0	1	KGAF	
CN(C(=O)[C@@H]1Cc2ccccc2CN1)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O	49899467	SNDUVPZVUFMQRH-ZYADHFCISA-N	659.831	3.395	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)CCc4ccc(F)cc4)CC3)nc(NC[C@@H](C)O)c2cc1OC	82118948	SWHMZWRPXHCXDU-GOSISDBHSA-N	511.598	3.250	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82165544	RDXYNKMGNLCCPV-FECZUKHOSA-N	510.679	3.286	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@H](C)CC	82237053	SRSSCXQFNJWBNL-ZQMYSKGWSA-N	507.075	3.402	0	1	KGAF	
CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@@H](O)CC[C@H]1CNC(=N)NCN2C[C@H]3C[C@@H](C2)CN(C3)CC12CCCC2	85628180	IJPIZMCWYTXQRU-SUJXZNQNSA-N	668.924	3.434	0	1	KGAF	biogenic,in-vitro
C/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1	95561882	GNRFSBPOFSPDNV-UZWZGVIJSA-N	826.045	3.238	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(CC2CCCC2)CC1	95666458	IEIOXXWSXPCCIS-QHCPKHFHSA-N	527.691	3.172	0	1	KGAF	
CCS(=O)(=O)N1CC2(CN(Cc3cccc(Cl)c3)[C@@H](CO)c3c2c2ccc(OC)cc2n3C)C1	95796778	GOQJZKLLZQSRHQ-QFIPXVFZSA-N	504.052	3.293	0	1	KGAF	
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CN(C(=O)NCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103261771	NNYZSCCBOGOBTK-BDDDNIDXSA-N	601.670	3.369	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104551194	ATSRJJIBYHLACF-RPBOFIJWSA-N	555.672	3.465	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	104612172	BJLSKGCKIHXSHE-BKHJTQGXSA-N	589.689	3.218	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](N)C[C@@H](C)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	150550385	QOXABLLYGNDOCI-WYMSIEJQSA-N	933.161	3.117	0	1	KGAF	
CC(C)CC(=O)O[C@H]1/C=C/C=C\C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)CC2CCC1CC2	169357568	QVIUACDGRCSSBR-GYNUTHQQSA-N	794.935	3.182	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@H](C)C(=O)[C@@]34C[C@@H](C)C(=O)[C@]3(C=C(C)[C@H]1OC(C)=O)O4)C2(C)C	254156400	PGDTVKODHSMCOW-FSJABYLKSA-N	530.614	3.282	0	1	KGAF	
C[C@H]1O[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[C@H](O)[C@@H]1O	257495941	NQOMDNMTNVQXRR-ZBVVRRHESA-N	504.664	3.485	0	1	KGAF	endogenous,in-man
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(CN3CCOCC3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203613	FVCVZIGQFHNGKE-OYKDXHIPSA-N	630.746	3.417	0	1	KGAF	
CC(C)(C)c1nn(-c2ccccc2)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300585	XSMZKTCVNGRWCN-NZWDZGGHSA-N	644.677	3.120	0	1	KGAF	
CCOC(=O)N1CCN(C[C@]2(c3ccc(S(C)(=O)=O)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	587608971	UBRCWXWAKUPYOR-VAVYLYDRSA-N	566.632	3.427	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(Nc2ccc3c(c2)OCO3)CC1	653833221	HUVNHFWPFANRLN-CJFMBICVSA-N	530.666	3.393	0	1	KGAF	
CCOc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc(Br)c1OCC(N)=O	962976317	ZNRDHTZBJFSMLJ-ACJLOTCBSA-N	519.726	3.332	0	1	KGAF	
O=C(OCCO[N+](=O)[O-])[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OCc5ccccc5)cc4)cc(=O)c3c(O)c2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	1772599828	NTJDSHIWGHFVAO-KHZZBJNGSA-N	731.663	3.262	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3ccc4c(c3)OCCO4)cc21	1857607960	MIIVQBZZOAHMTP-IZZNHLLZSA-N	565.692	3.268	0	1	KGAF	
O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2cccc3c2OCCO3)CC1	1857767746	GXHLJIAHGPNYES-NRFANRHFSA-N	508.644	3.371	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H](C)[C@]2(O)[C@@H]3NC(=O)C[C@]3(C)[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@H](C)[C@@H]1O[C@@H]1C[C@H](C)[C@H](O)[C@H](OC)[C@@H]1O	2356367480	FGFVPYSTRAPSCT-VCEJSCQPSA-N	705.930	3.241	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]24C(=O)O[C@]5(C)[C@@H]2[C@@H](C[C@@H]34)O[C@@]52C[C@@H](C)C(C)(C)O2)C[C@H]1O	2356400389	XXBHLYMBYQEHIT-RJMZDFGMSA-N	532.674	3.354	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]21	2356424795	VTDLGHFMEISLMC-FOZGSBKMSA-N	617.791	3.028	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@@H](C)CC[C@]2(CC(=O)O)Cc2cc[nH]c(=N)c2)c1O	2356433175	ZMONTROSQXDAIK-OBAZCKOXSA-N	725.836	3.288	0	1	KGAF	
COC(=O)C=C1C[C@H]2C=CC(C)(C)[C@@]3(O)CC4=CC(=O)O[C@@H]4[C@@H](C[C@H]([C@H](C)O)OC(=O)C[C@@H](O)C[C@H]4C[C@@H](OC(=O)C(C)(C)C)C(C)(C)[C@@](O)(C[C@@H](C1)O2)O4)O3	2356480440	CYISYNAHSIYBII-FZCIYDFRSA-N	792.916	3.234	0	1	KGAF	
C[C@H]1[C@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)CC[C@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1CO	2356563047	OKAOWZWQYKSWPC-NEYPOBQOSA-N	634.851	3.320	0	1	KGAF	
CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]1[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]12C	2356602851	NPFWBFIZSVVMRR-NJUSQJTASA-N	540.650	3.107	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)=CC)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)C[C@@H]4C(C)(C)C[C@@]3(C)[C@@]1(C)C[C@H]2O	2356613601	ROAOAOLBVDEIGY-DJRFQHBTSA-N	963.168	3.468	0	1	KGAF	
COC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356637334	PVNPBACMRJZWEH-OZWPHOJSSA-N	583.682	3.367	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356640251	UGXWWFQLBWKALP-DZUOILHNSA-N	557.695	3.321	0	1	KGAF	
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]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]4C2(C)C)CC[C@@H](OC(C)=O)[C@H]1OC(C)=O	2356708895	HFLXUIGHSYNAPZ-KQVDXEPPSA-N	909.120	3.243	0	1	KGAF	
Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@H](C(=O)O)c2cccc(C(=O)O)c2)cc1	9633569	GIFFWSDYGJJIDU-IBGZPJMESA-N	504.524	3.219	0	1	KGAF	
CC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1	13589362	UTOYDNPOAJAXFI-LJQANCHMSA-N	515.630	3.436	0	1	KGAF	
COc1cc(/C=C/C(=O)OCCN(C)CCOC(=O)c2ccc(OC)c(OC)c2OC)cc(OC)c1OC	13676189	LOUNQSFGLZLKBD-DHZHZOJOSA-N	533.574	3.083	0	1	KGAF	
Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN(C)C)[C@H]4C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c1	15895357	OMYYDNCOXUGSHA-SMULRSEYSA-N	536.717	3.285	0	1	KGAF	
COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)cc2)cc(OC)c1OC	26938004	RFZREDVZJWUYCP-PEDYAIFJSA-N	505.571	3.234	0	1	KGAF	
CCN(CC)C(=S)OC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1	28635478	KLEADODENNCGHD-NRFANRHFSA-N	619.737	3.348	0	1	KGAF	
O=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	50806735	URIAAELPLSHGMJ-FCHUYYIVSA-N	520.630	3.375	0	1	KGAF	biogenic
Cc1cccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccccc3)nn4CC(=O)NC[C@H]3CCCO3)C2)c1	82200975	OSTOFFALHMUOEI-JOCHJYFZSA-N	525.609	3.194	0	1	KGAF	
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	86026672	VKJLHZZPVLQJKG-LFHKZDMRSA-N	506.724	3.026	0	1	KGAF	in-man
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95598786	GYFQKHFVLKZIIF-DFIYOIEZSA-N	607.776	3.019	0	1	KGAF	
CC(C)[C@H](NC(=O)N(C)Cc1cscn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1csc(N)n1)C(C)C	95608048	STVNKKOOXDKKFM-CXJNCMCBSA-N	822.071	3.391	0	1	KGAF	
C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1	103238916	OJTJLEFGCNYTBQ-XJABCFGWSA-N	533.638	3.118	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@H]4CN5)cn3)nc2n1C1CCCCCC1	118600131	QVFRZHXKIZTYEZ-CTNGQTDRSA-N	502.623	3.353	0	1	KGAF	
Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CC[C@H]3NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1	142223061	JKQWZANTQIVDTL-OAHLLOKOSA-N	523.878	3.046	0	1	KGAF	
C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O	150556898	JDNIRBXGKYLMTP-WUZFFPCESA-N	869.980	3.257	0	1	KGAF	
COc1ccccc1[C@@H](CO)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3OC)s2)s1	169698059	ORLRLLGOCDWHGW-BGYRXZFFSA-N	644.801	3.354	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)O)cccc2N(Cc2ccc(Br)c3ccccc23)C1=O	208251550	SUBSTMCCUIICSI-XOBRGWDASA-N	526.387	3.319	0	1	KGAF	
CC(=O)N1c2ccccc2C2=C[C@H]3[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31	254140704	BATGYPOYDXEYHJ-FWBXPALISA-N	529.552	3.430	0	1	KGAF	
CC(C)=CCC[C@](C)(OC[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)[C@@H]3[C@@H](O)C[C@]12C	255209914	FSQHHEGNMRZTBQ-SHGRNHQDSA-N	652.910	3.338	0	1	KGAF	
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@H](O[C@H]6OC[C@@H](O)[C@@H](O)[C@H]6O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	255222798	KKQQPVXVNRLUKV-XXIHBYJPSA-N	564.760	3.228	0	1	KGAF	
CC1=C2C[C@H]3[C@H](CC(=O)[C@H]4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@@H]2CC[C@@H]1[C@@H](C)[C@H]1CC[C@H](C)CN1C	255261360	QPROHGSYTDPALP-JNRXXSNISA-N	589.814	3.296	0	1	KGAF	
CC(C)CC[C@H](O)[C@@H](C)[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	255283588	YCZAEBFSTKVRIP-WDGUXDRKSA-N	580.803	3.153	0	1	KGAF	
CO[C@@H]1O[C@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	299810286	QISQMCZIWCKFBI-DTMCYKGNSA-N	619.683	3.328	0	1	KGAF	
C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2N=c2cc[nH]cc2)nc1)C(F)(F)F	473136343	QBAPAHDQINABPY-QFIPXVFZSA-N	516.505	3.114	0	1	KGAF	
COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N4C3)cc(-c3noc(C)n3)nc2c1C	473149124	HOIOXHQVRKHCKY-UAXLWTGUSA-N	707.810	3.007	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(C(=O)O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205535	RXDIAMHVIDZZON-IRRNSTBUSA-N	575.622	3.283	0	1	KGAF	
C[C@@]1(c2ccccc2-c2cccc(C(=O)O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315265	DAPNPMUSIBADBQ-JLJSDRHTSA-N	656.640	3.177	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3cccs3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC	587848629	OUVJQPHBVFLWJV-WSVYEEACSA-N	523.384	3.292	0	1	KGAF	
COc1cccc2cc3c(nc12)[C@]1(CC[C@@]2(O)[C@H]4C(=O)c5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]1O6)NCC3	963039023	SXPHYCNFXAIYOO-DSSMMGBBSA-N	539.632	3.195	0	1	KGAF	
C[C@]1(c2ccccc2NS(=O)(=O)c2ccccc2C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963209428	WUSCROGCAAWRHK-RLSLOFABSA-N	559.570	3.251	0	1	KGAF	
CN(C)c1cc(Br)cnc1[C@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963726872	AZRUGCOKXXQEDY-ODGPQVTHSA-N	539.430	3.113	0	1	KGAF	
O=C(CCC(=O)N1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1)NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	1857534149	YRAOXYUJHFIREJ-UHFFFAOYSA-N	692.820	3.253	0	1	KGAF	
NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1ccc(N2CCOCC2=O)cc1	1857592822	QVNMVIWUFPKJTC-UHFFFAOYSA-N	515.975	3.324	0	1	KGAF	
CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12	2356486433	RVSNXISMZROFAY-ILNGNFBNSA-N	767.010	3.218	0	1	KGAF	
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@](C)(C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)O)C(=O)O	2356487019	LQBAMYJPZPRLPU-ROLSBQOYSA-N	777.902	3.132	0	1	KGAF	
CC(=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]1CC[C@H]1[C@]2(C)[C@@H](O)C[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C)CO	2356748058	QAXBECHONHXMHS-PLXRFBLGSA-N	638.883	3.297	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCCc1nc(-c3cccnc3)no1)[C@@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356767101	PDYWHTKVFDZZRW-QXIGOXSYSA-N	579.661	3.165	0	1	KGAF	
CNCc1cc(OC)c(OC)c2c1[C@@H]1[C@H]3Cc4cccc(c4)Cc4ccc(O)cc4-c4cc5c(c(c4[C@@H]1O2)O3)N[C@@H]1C=C[C@@]2(C(=O)O)O[C@@]1(O5)[C@H](O)[C@H](O)[C@@H]2O	2356780511	XZIWQEPJAZISJK-PNLONFRXSA-N	764.784	3.296	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@@H]2N[C@H](C)CC[C@]23[C@@H](C(=O)O)C=C[C@H]3C2=CCNC(N)=C2)c1O	2356815565	CTBVGTKFIQWIAE-RSWHQHIYSA-N	764.917	3.349	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Cc4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95568176	MPCGPRKEYKAEJS-PFPZSTESSA-N	595.718	3.417	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2	756008	KHXMECYXKHUHOG-BDYUSTAISA-N	520.674	3.172	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCC	4500107	DEPJGNPSMJVHBE-SDHOMARFSA-N	532.574	3.159	0	1	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)OC)C(C)C)ccc1OC	14967594	NROMLGQKAFLGFR-KAMZKSLDSA-N	524.699	3.099	0	1	KGAF	
COc1ccc2cccc(CCNC(=O)CN3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c2c1	22937502	AUINWEDCFOHWTR-UHFFFAOYSA-N	507.631	3.351	0	1	KGAF	
CCCCCC[C@H](C(=O)N1C[C@@H](Oc2cccnc2)C[C@H]1C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1	27520604	STEXZQRAIVKSIB-WWNPGLIZSA-N	599.666	3.422	0	1	KGAF	
CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)O	28385931	MAKUSAJTXWUWHK-HYGPGOAJSA-N	571.543	3.437	0	1	KGAF	
CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O[C@@H](C)OC(=O)OC2=CCCCC2)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C	29483041	PKYLJVUIWTYPFT-NWLGIYFCSA-N	654.735	3.329	0	1	KGAF	
CC(C)[C@H](NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C	29559193	ASBHKJRLCRGYTJ-WWKZWUCCSA-N	563.683	3.162	0	1	KGAF	
CCCN1CC[C@@H](NCc2ccc(SC)cc2)[C@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1	42802765	DTVGIALKWCQVQS-DHIUTWEWSA-N	537.652	3.498	0	1	KGAF	
CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccc(N3CCNCC3)nc2=O)cc1	45302950	JBVKIHNLOMFWIH-UHFFFAOYSA-N	516.067	3.453	0	1	KGAF	
CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(N3CCOCC3)s1)n2CCC(N)=O	49867782	OGGVVKWMWABYPJ-UHFFFAOYSA-N	532.626	3.339	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)NC(C)C)[C@H](C)CC	58648431	GVUVNPKKNZINKS-HZJABYRTSA-N	542.762	3.263	0	1	KGAF	
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOP(=O)(O)O)S(C)(=O)=O)c(C3CC3)cc12	58651024	UPRZWAFIEMTRJU-UHFFFAOYSA-N	526.479	3.351	0	1	KGAF	
CN(C)CCNC(=O)[C@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O	71318391	ZTLXPLRDDVWBCS-RUZDIDTESA-N	540.664	3.229	0	1	KGAF	
CCC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cc1	72114149	AQUUWBVCPJNQBE-DQEYMECFSA-N	501.583	3.277	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1	82166254	NMPVJPUASUIDBT-SVBPBHIXSA-N	520.674	3.398	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC	82197120	PPJQAKUMXCQZAU-TUSQITKMSA-N	512.647	3.142	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1	82199302	UFFDFDKHEFWHTR-ILBGXUMGSA-N	514.619	3.480	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@]3(C)CO)[C@@H]2C1	85939226	ZOUJKJNUAOXJGL-NZAKPDTNSA-N	650.850	3.001	0	1	KGAF	in-man
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NC4CCCCC4)O[C@@H](CO)[C@H]2O3)c1	95604848	MPXYHEQTTLDTMZ-OGMXRKNYSA-N	530.643	3.329	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](NC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	95608825	WSWYJNZGMFPQMT-CUZBIVIBSA-N	848.943	3.403	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95613345	LCLVBRUWZGKOPC-YPGPISDJSA-N	760.937	3.305	0	1	KGAF	
COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95892603	LFEIONKODBOYFX-RRPUWOKSSA-N	514.554	3.003	0	1	KGAF	
COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1	95911619	HCAACQQXSMJKAH-VQKKVCIBSA-N	728.659	3.213	0	1	KGAF	biogenic,in-vitro
Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2ccccc2)cc1Cl	103230266	QANRIZWZZMHDLU-UHFFFAOYSA-N	540.092	3.418	0	1	KGAF	
Cc1ccccc1Nc1nc2cc(C(=O)NC[C@H]3CC[C@H](C(N)=O)CC3)ccc2n1CCN1CCOCC1	105223269	YOTGXRRLVRSNEX-SZPZYZBQSA-N	518.662	3.442	0	1	KGAF	
O=C(c1ccc2ccccc2n1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1	147988527	WXSYCJYGXXZPOE-UHFFFAOYSA-N	526.572	3.004	0	1	KGAF	
COc1cccc([C@@H](CO)C(=O)Nc2nnc(CCSCc3nnc(NC(=O)[C@H](CO)c4cccc(OC)c4)s3)s2)c1	169698090	ZBXKIKIGRPHFBH-NHCUHLMSSA-N	630.774	3.312	0	1	KGAF	
COC(=O)C1=C2[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)C[C@H]3C(=O)O[C@H](c4ccoc4)C[C@@]3(C)[C@@H]2CCC1	238735209	NOVOLPMLVDPXJH-HMAOCGJASA-N	690.695	3.032	0	1	KGAF	
CC(C)CCC[C@@]1(C)OC(=O)[C@]23[C@@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]45C)[C@@]2(C)CC[C@@H]31	255213228	GOYXWSSENLVERY-ILQQZOLNSA-N	750.967	3.360	0	1	KGAF	
CC(C)C(=O)N[C@H](C(=O)N1C[C@@H](n2cc(-c3ccccc3)nn2)C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NS(=O)(=O)C1CC1)C1CCCCC1	474609990	YPICGPUNRBHIET-YIDGLENLSA-N	717.893	3.144	0	1	KGAF	
CS(=O)(=O)Nc1ccccc1Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	586949892	FNXAKLLHRZQYDS-UHFFFAOYSA-N	543.588	3.448	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1	587227578	YJYYAEHIKZYZTA-SRGWNRLKSA-N	631.656	3.327	0	1	KGAF	
CC1(C)Cc2ccc(Cl)cc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587284780	HPYXNZNXVRLELY-VAAYFDLKSA-N	611.043	3.027	0	1	KGAF	
CC(=O)c1cc2c(nc1C)Oc1ccc(C)cc1[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587301574	IKWXICRQKCTNCZ-VXUDEVRBSA-N	683.666	3.160	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)([C@@H]2C[C@@H]4C=C[C@H]2C4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311280	QMGGCMOQKHQPAK-KBEIPBMJSA-N	614.647	3.004	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@H](c4ccccc4O)Oc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314943	KYIGCTJKFPLVSG-KZULIDFXSA-N	656.640	3.021	0	1	KGAF	
O=C1CCCC(=O)C1[C@H]1C2=C(CCC[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)Oc2ccccc21	587318924	JZRSYSNQJBMNDW-DAIZZGJCSA-N	726.731	3.187	0	1	KGAF	
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587322892	XBVLHXUJULYSPA-QJWRWMAHSA-N	722.828	3.009	0	1	KGAF	
O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCC3)c2)CC1	653861111	YKNDPTPDMQNMDD-MHZLTWQESA-N	549.691	3.232	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(CSc1ncc(CO)n1C)c1ccc(Cl)cc1	961791365	WECVPZKFAWGCBH-XNMCCTNNSA-N	648.185	3.293	0	1	KGAF	
O=C1O[C@@H](CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)CN1c1ccc(N2CC3(COC3)C2)c(F)c1	1772628743	IMNWRTMGDBEMRU-INIZCTEOSA-N	516.378	3.273	0	1	KGAF	
CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)CN5CCN(CC(C)=O)CC5)CC4)cc3)oc2c1	1857534619	KSAAIIIUWCUAGA-UHFFFAOYSA-N	559.711	3.365	0	1	KGAF	
CC(=O)c1n[nH]c2c1CN(C1=Nc3c(C(N)=O)cccc3[C@H](NCc3c(F)cccc3C(F)(F)F)N1)C2	1857757865	RTZCNQJMASCUTI-JOCHJYFZSA-N	515.471	3.264	0	1	KGAF	
CCC=CCC=CC[C@H](O)[C@H](C=CC=CC=CCC=CCCC(=O)O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	2356340397	NWYKIASJHFGEAN-FWEHEUNISA-N	649.807	3.109	0	1	KGAF	
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(=C2C1)CC[C@@H]1[C@]2(C)CC[C@@H](OS(=O)(=O)O)[C@@](C)(COS(=O)(=O)O)[C@@H]2CC[C@@]13C	2356430439	UXAAKPMCRDHSMD-NGHFDOSISA-N	794.979	3.263	0	1	KGAF	
CC1=CC=CC=CC=CC=CC[C@H]2C[C@H](O)C[C@@](O)(C[C@H](O)C[C@H](O)C=CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@@H](C)[C@H](C(C)C)OC1=O)O2	2356603322	GNBZLAGSSMIGCG-BTHVSOBJSA-N	692.887	3.056	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@@]5(CO3)[C@H](CC[C@@H]3[C@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](C)[C@H](O)[C@H](O)[C@@H]8O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]35C)[C@H]24)O[C@H](C)[C@@H](O)[C@H]1OC(C)=O	2356731011	SPFBVQWRJFUDBB-SROZRJSQSA-N	981.183	3.164	0	1	KGAF	
CC(=O)Nc1ccc(NC(=O)CCNC(=O)[C@@H]2Cc3cc(NC(C)=O)ccc3N3C[C@H]4C[C@@H](c5cccc(=O)n5C4)[C@@H]23)cc1	2356767127	PWGRUUJIILIZTP-ZZOHYLGVSA-N	596.688	3.075	0	1	KGAF	
COc1ccc(C=CC(=O)O[C@]23O[C@H]4C[C@@]25N(C)CC[C@]5(C[C@H](OC)[C@H]3OC)c2c4ccc(OC)c2O)cc1O	2356815368	CQIVDNMSPRQYOK-DXQCBORDSA-N	553.608	3.289	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	4098479	OMVRKRVDDRUXPW-RJJCKBEYSA-N	500.684	3.183	0	1	KGAF	in-vitro
CSCC[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)c2nc(oc2C)[C@@H](C)NC(=O)c2csc1n2	13434765	AERWTVOXUHXGAE-SCVCMEIPSA-N	520.662	3.416	0	1	KGAF	biogenic
CC(=O)NCCC(=O)NCCCC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1	26384697	OKTUZNGKZRYACT-JHOUSYSJSA-N	652.796	3.465	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C1/C(O)=NC(=O)N1C)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	28381731	XHQRXCCMFVCFTO-SYAGSKQDSA-N	513.683	3.472	0	1	KGAF	
CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4ccccc4)c3)c[nH]c12	28459561	SOATXVGPQNCJSR-QHCPKHFHSA-N	513.641	3.238	0	1	KGAF	
CCNC(=O)c1ccc2oc(C(=O)[C@@H](Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1	28754728	FFYMNTRRFVIFCL-XMMPIXPASA-N	582.592	3.133	0	1	KGAF	
CCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O	38377723	NWSVQMVAPKFALM-DGUXJJNKSA-N	651.849	3.500	0	1	KGAF	
COc1ccc(CC(=O)Nc2nc3c(s2)C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]3CC(=O)NC2CC2)cc1	44681418	NDMWVGLVFJGSSI-UVRBTIQLSA-N	527.687	3.417	0	1	KGAF	biogenic
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(OCCOC)CC3)n2)CC1	49679500	DFPBTPLZBKQSDL-MHZLTWQESA-N	668.792	3.210	0	1	KGAF	
CCCCOC(=O)NC(=O)N1CCC(N2CCC[C@H](C(=O)N3CCN(c4ccccc4C)CC3)C2)CC1	89454778	SZWHBCHIFUEZPY-QHCPKHFHSA-N	513.683	3.466	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(Cc4ccccn4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	95544009	PIHUJEDEFLYGGP-OVKFHSAPSA-N	763.030	3.425	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95735381	ZKVMCHGVVVSISB-OUDXUNEISA-N	539.654	3.298	0	1	KGAF	
CCCC[C@H](NC(=O)Nc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)CC	96300231	YWYDWDOTLSYHKZ-ZODAUBMMSA-N	722.844	3.286	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	104350501	YLRGSUYENUFCMA-WUFINQPMSA-N	560.720	3.416	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	104542899	VWUDGEHUBYHSEX-LOSJGSFVSA-N	541.645	3.075	0	1	KGAF	
C[C@@H](Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(CCN(C)C)C3=O	113834025	NQAMVBJCWLPNJI-AWEZNQCLSA-N	520.540	3.397	0	1	KGAF	
COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cc(CN5CCOCC5)cc34)c2)cc1	114345985	OEDBLXPEGILSSQ-UHFFFAOYSA-N	526.597	3.434	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(O[C@@H](C)c3ncccn3)cc12	210836981	VZEFVPHGWJPGBA-BWEVDEMYSA-N	571.465	3.468	0	1	KGAF	
NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C[C@@H]2CCCN2)CC1	218690341	GGCRTRINBCFKEU-INIZCTEOSA-N	532.546	3.315	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C(/C)C(C)C)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O	255235059	MLLPVUCVZHUKDX-WVAMLJGBSA-N	764.950	3.400	0	1	KGAF	
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3C2(C)C)[C@]2(C(=O)O)CC[C@H]([C@H](C)CC[C@](C)(OC(C)=O)C(C)C)[C@@]2(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]1O	255277215	WMOIUTVCNAQFAG-HIWAZMSZSA-N	896.125	3.348	0	1	KGAF	
C/C=C(\C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)C(C)=CC[C@H](O)[C@@H]1C	299808409	JUJXAYASADIXIM-YRSUOLBLSA-N	826.045	3.238	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O	299856771	CAGXOAKFLBQSKR-SSYIFFNYSA-N	826.093	3.079	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	299877391	HEDIUBMICFPTMW-IHPCNDPISA-N	507.653	3.263	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(S(=O)(=O)NC[C@@H]5CCCO5)cc4)nc3c2)c(=O)n(-c2ccccc2)n1C	586946633	NLVQMHWGYMHFMQ-QFIPXVFZSA-N	622.729	3.286	0	1	KGAF	
CCC[C@@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281840	KCNDGUZKBKMMMU-YQEJNGIQSA-N	643.483	3.354	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCSc4ccc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587319880	OMBHGMUOTSCTBP-BVNWBABPSA-N	659.507	3.050	0	1	KGAF	
COc1cccc(COc2ccc([C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c3ccc(-c4cccs4)s3)C(N)=O)cc2)c1	653795221	CRRMQORWVFJFIV-ALKXEMMNSA-N	762.959	3.382	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(c1ccc(C2OCCO2)s1)C(F)(F)F	961948498	HGBNOQLEQMDRQN-RXYILKCJSA-N	603.619	3.291	0	1	KGAF	
COc1ccccc1NC(=S)[C@H]1[C@@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2ccccc2N(C)S1(=O)=O	962906855	RGTOBSKFQQSRCW-CHZKFRDHSA-N	541.626	3.265	0	1	KGAF	
Cc1cccn2c(=O)c([C@@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)c(N3CCN(Cc4ccccc4)CC3)nc12	962920799	MCBUUJOINHKWLV-AZGAKELHSA-N	527.600	3.153	0	1	KGAF	
CO[C@H](C)CN1C(=O)c2c3c(c(O)c(=O)n2[C@]12CC[C@H]1C[C@H]12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772612862	DBVDNZRKBVBRKB-CITLEHFMSA-N	515.969	3.118	0	1	KGAF	
COc1ccc2c(c1)C(=O)N(c1ccc(N3CCOCC3=O)cc1)CN2C(=O)Cc1ccc(Cl)cn1	1772638516	SBGUCTKYQLRJOW-UHFFFAOYSA-N	506.946	3.300	0	1	KGAF	
Cn1cccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O	1857546411	FSMJDIMCCFEAIW-UHFFFAOYSA-N	517.554	3.367	0	1	KGAF	
C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCC2(C)COC2)cc1	1857584933	BKJQQTPZUGLGNI-QGZVFWFLSA-N	529.590	3.071	0	1	KGAF	
COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)C3CCN(C)CC3)c2=O)c1F	1857749054	XIDPLLZWBXZAIQ-QFIPXVFZSA-N	516.564	3.129	0	1	KGAF	
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)C(C)(C)C	1911577198	LPGGYDYQUYLLOU-LGDXJAAOSA-N	611.736	3.335	0	1	KGAF	
CC(=O)N1CCN(C(=O)C[C@@H]2c3nc(-c4ccccc4)sc3C[C@@H]3[C@](C)(CO)[C@@H](O)CC[C@@]23C)CC1	2356323124	IPBVUJONECJEMU-WGIZHTFPSA-N	511.688	3.306	0	1	KGAF	
CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)c3ccccc3)[C@@]3(OC2(C)C)[C@@](C)(O)C[C@@H](OC(C)=O)[C@H](O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1	2356337030	QJYGVFKXJUMXAN-PPXHAJADSA-N	610.656	3.000	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@@](C)(O)[C@@H]2C2=CC[C@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@@H](O)[C@H](O)[C@H]1O	2356410884	DTBFNZSJBVOXES-ANBLTVTRSA-N	692.887	3.005	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H]([C@@H]6C=C[C@H](c7cnc[nH]7)[C@@H]7NC(=O)C[C@H]67)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1	2356517689	QUXHFFNXYYXKHZ-XESBAJGHSA-N	838.052	3.036	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@@H]2CO[C@H](OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H](OC(C)=O)[C@@H]2OC(C)=O)OC[C@H](O)[C@@H]1O	2356587386	JDZUTRNFTHMPMQ-QFKAYJOFSA-N	612.713	3.037	0	1	KGAF	
COC(=O)[C@H](C)NC(=O)[C@H](CCSC)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356609970	QKYMKDOHBLWSEL-YTJPUZGESA-N	601.722	3.074	0	1	KGAF	
CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)C[C@@H](O)[C@]1(C)O	2356695630	OSKAZZUZQORABG-IIKPCCNJSA-N	659.817	3.276	0	1	KGAF	
CC[C@H](C)[C@H](O)C(=O)O[C@@H]1[C@H](O)[C@H]2[C@](C)([C@@H](O)C[C@H]3C(C)(C)OC(=O)C[C@@H](OC(C)=O)[C@@]23C)[C@@H]2C(=O)C[C@H](c3ccoc3)[C@]12C	2356735231	GXQGGIHFGJSZDZ-BDMLHXCJSA-N	632.747	3.319	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCC(=O)N1CCCC1	2356764478	LGIQSMILTNNDGT-MDERBLSRSA-N	608.736	3.428	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	2356782546	FNRHVVOLOKEPPV-MGSBGFIHSA-N	916.086	3.016	0	1	KGAF	
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	72137818	VKJLHZZPVLQJKG-OFISIBJWSA-N	506.724	3.026	0	3	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(N)=O)cc4)cc3)cc2n(CCC)c1=O	13678736	GDABKDVNVSXWPP-UHFFFAOYSA-N	503.559	3.095	0	1	KGAF	
CC(C)Cn1c(=O)n(C)c(=O)c2c(SC[C@H](O)CO)c(Cc3ccccc3C(F)(F)F)sc21	14977678	NCIJTHOGEVAOAY-CQSZACIVSA-N	502.580	3.473	0	1	KGAF	
O=C1NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C(=O)N1CCN1CCOCC1	29473205	PMUNRSMHXHUYQP-UHFFFAOYSA-N	523.225	3.339	0	1	KGAF	
CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(=O)CO)CC1	40934904	LUWHPRBEIMOWQZ-UHFFFAOYSA-N	518.401	3.424	0	1	KGAF	
C#CCNC(=O)C[C@@H]1c2nc(Nc3cc(OC)ccc3OC)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553634	SBMONWSDWCUMCU-VPIWYEHESA-N	513.660	3.459	0	1	KGAF	biogenic
CN(Cc1ccc(-n2cnn(Cc3ccc(F)cc3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	44053150	KLTWMOKKSQMGNT-NDEPHWFRSA-N	549.557	3.111	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(OCCN(CC)CC)cc(-c3ccccc3)n2)CC1	49694572	BNZXFJZJPBMAII-VWLOTQADSA-N	626.755	3.298	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCSC[C@@H](CO)NC1=O	59183174	QVUJBTSPWNYVIX-STXQHDJLSA-N	571.740	3.438	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2	82164948	KTQZGJOJSYERRA-NWSQWKLXSA-N	500.684	3.366	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC)OCC	82209497	XPEUQJYNKGSYBI-QESAQDPVSA-N	504.605	3.342	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC(C)C)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95605202	YDWWAWIBCYMHMJ-QZMQVMSPSA-N	544.653	3.134	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1	95734483	SWUCWXMCDNCWDY-CUVVAGTFSA-N	557.713	3.083	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)CC1CC1	95846244	JHXJRFWOBYVITI-LLJLJFOGSA-N	519.639	3.188	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)S(C)(=O)=O	95872783	WFOXSFCEMNKJBZ-XLNZFTOWSA-N	513.660	3.095	0	1	KGAF	
COc1cc(OC)cc(C(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)CN3CCOCC3)cs2)c1	95873056	BJYKVGWDZIBWEE-UHFFFAOYSA-N	508.600	3.301	0	1	KGAF	
COc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1	95893252	VRPVHEJOGHTQDQ-KTIWRFAQSA-N	537.613	3.470	0	1	KGAF	
CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)c(Cl)n2)o1	103266199	NSSVIPMUXWWNIH-HNNXBMFYSA-N	575.505	3.448	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	104338450	QIKDPKCFFYLDHI-NUZLPUNMSA-N	630.742	3.426	0	1	KGAF	
COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	104450720	LAPKCASTPUECGI-JGCGQSQUSA-N	649.833	3.203	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)[C@@H](O)c3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104607659	UTYDUDSENYHSIS-LFNOOQKTSA-N	575.662	3.346	0	1	KGAF	
NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2Cc1ccccc1Cl	105222793	PKGROZRRUYXXEG-FQEVSTJZSA-N	533.972	3.439	0	1	KGAF	
NC(=O)OC[C@@H](CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1	113410185	CEZYTGSBHUQSDR-QAPCUYQASA-N	609.911	3.303	0	1	KGAF	
CNC(=O)Cn1cc(-c2cnc3ccc(N(CCNC(C)C)c4cc(OC)cc(OC)c4)cc3n2)cn1	139684495	UWJYHBHRJHNCHQ-UHFFFAOYSA-N	503.607	3.393	0	1	KGAF	
CO[C@H](C[C@@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@@]1(O)[C@@H](C)C(=O)N(C)[C@@]12C(=O)O[C@@H]2C	169361790	NSTDWVVCICGULY-INVYOCJPSA-N	687.831	3.157	0	1	KGAF	
C[C@@H]1O[C@H](C[C@@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	169369928	VXKCOWQWIMVHEX-VHUKBXETSA-N	841.911	3.454	0	1	KGAF	
NCc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(CN)c4)s3)s2)c1	169698216	FXBRSTSRKBHOQR-UHFFFAOYSA-N	550.714	3.235	0	1	KGAF	
COc1c(O)cc2c(O)c1/C=C(\C)C[C@H](OC)[C@H](OC(=O)CN)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2	169720628	OCYBJQUYKIATLP-ZUCHPFAXSA-N	617.696	3.301	0	1	KGAF	
N=C(N)NCCCc1[nH]c(=O)n([C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)c1O	169721796	VVJXNDGIECXCBZ-AREMUKBSSA-N	555.683	3.069	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)C(=O)N1CC[C@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]21	238770474	WNFWWKQIJLMBCL-QMTYFRISSA-N	631.818	3.370	0	1	KGAF	
CS(=O)(=O)c1ccc(CN2CCCN(CC[C@](O)(c3ccccc3)c3cccc(CO)c3)CC2)cc1	261100409	GEPFBLJYMJOADE-LJAQVGFWSA-N	508.684	3.416	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1	299887291	YOTYPLRFGJCESZ-TVUFHNBTSA-N	568.667	3.340	0	1	KGAF	
O=C(Nc1ccccc1)Nc1nc(Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cs1	587019169	JITKKBMSKIGGMS-UHFFFAOYSA-N	505.604	3.004	0	1	KGAF	
Cc1nn(-c2cccc(Cl)c2)c(Cl)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289234	DGVTWVMPXIQJKT-FUXHXPLJSA-N	671.486	3.438	0	1	KGAF	
C[C@@]1(c2ccc(Cl)c(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290665	KQBAMLQNNPOBJQ-OQTUKKHTSA-N	638.975	3.484	0	1	KGAF	
CC(C)n1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587300651	YQOQCHVZNPLLFO-PUJFXAHDSA-N	603.624	3.173	0	1	KGAF	
COc1ccc(COc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2OC)cc1	587308265	RILVGJQKMHULDB-QPBKTWBUSA-N	688.682	3.233	0	1	KGAF	
Cc1ccnc2c1CCN[C@@]21C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F	963094582	YRUBJXJYVSYILN-MRUAKJNMSA-N	528.640	3.019	0	1	KGAF	
COc1ccc2c(c1OC)[C@@]1(C(C(=O)O)=CN(C)c3nc(C)ccc31)N(C(=O)c1ccccc1N)CC2	963147196	BLCUTMTXERUMIW-MUUNZHRXSA-N	500.555	3.350	0	1	KGAF	
COC(=O)CN1C=C[C@]2(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c2ccc(C(F)(F)F)cc21	963667929	PLTGELHPMDYDAD-SAGWHXFDSA-N	595.574	3.488	0	1	KGAF	
COc1cc(-c2nnnn2S(=O)(=O)c2ccccc2)ccc1OC[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl	1857535404	RFOLSDGWTMCGRT-VWLOTQADSA-N	602.460	3.451	0	1	KGAF	
CC(C)[C@@H](CO)NC(=O)N[C@H]1CC[C@@H](N=c2[nH]c(=N[C@H](C)CO)[nH]c3ccc(-c4cccc(F)c4)cc23)CC1	1857757101	IGRALYNTFKUOGA-WNVOBMFASA-N	538.668	3.112	0	1	KGAF	
CC(=O)N[C@@H]1CC(=O)OC[C@H](O)c2ccc3c(c2Cl)C2=CC=C[C@]2(O[C@@H]2OC(C)(C)[C@H](N(C)C)[C@H](O)[C@@H]2O)[C@H]3Oc2c(O)cc1cc2Cl	2356550823	UOSXSYLUJCWXEX-BBYBQFFESA-N	705.588	3.486	0	1	KGAF	
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]3CC[C@@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@@]4(C)[C@H]3C[C@H](O)[C@@]12C	2356629153	RUVWABZVHJXINJ-MNGCDKPPSA-N	638.883	3.296	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C[C@]2(C)[C@@H](CCC(C)=CCO)C(C)=CC[C@H]2C1(C)C	2356780860	GTJRXDLPZOLVKW-PDLOOFNKSA-N	536.706	3.426	0	1	KGAF	
C[C@@H](CCC(=O)N[C@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356835439	KRXFBWAVDGDSRN-DPLFSSFOSA-N	507.668	3.437	0	1	KGAF	
COCCCN1C(=O)[C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)CC(C(=O)N2CCOCC2)=C1C	61921922	UWMXZZWCLPRUIX-RUZDIDTESA-N	519.642	3.300	0	3	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1	61922567	MEAWCKNWCJEHCM-UNVFRBQDSA-N	526.659	3.053	0	3	KGAF	
O=C(Nc1cc(C(=O)N[C@H]2CCCCNC2=O)ccc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccc(F)cc1	250192888	LDVABDBNWDJLJF-UCFCWBNQSA-N	557.626	3.262	0	3	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@H]2CC(C)C)cc1	787441	AMZCJSTXQMUTAS-JWQCQUIFSA-N	543.064	3.347	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1ccccn1	13740114	VUWXVPQMVICUIV-HJOGWXRNSA-N	508.619	3.347	0	1	KGAF	
COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(Cl)cc1	26637017	UHKRNFAYEQVYLG-UHFFFAOYSA-N	579.075	3.185	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1	28374341	ZOGSKNWLMZTMHU-RRPNLBNLSA-N	503.046	3.431	0	1	KGAF	
CN(C)CCCOc1ccc([C@@H](NC(=O)c2ccc(-c3cccc(NC(=O)CCCN(C)C)c3)o2)C(=O)N2CCNCC2)cc1	28390870	GGIYOZBIGUNQGO-JGCGQSQUSA-N	618.779	3.460	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3[C@H]4CC[C@@H]3COC4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	49695554	BQTUXBMTUNHMOS-OYRHEFFESA-N	534.621	3.406	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1)C(=O)c1ccccc1	82209476	XKBCVGUBPGOTJX-VJGNERBWSA-N	521.658	3.175	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95599198	YFCVYZPKCSKPDI-GTNJKRJXSA-N	619.737	3.096	0	1	KGAF	
COc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95608397	FIGISBJSOVEARM-GZXHTMMISA-N	842.951	3.261	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ncc(-c3ccccn3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	96142899	GBCDOYQRVNSPPY-VDVJXTNFSA-N	722.765	3.122	0	1	KGAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC(=O)CC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	98209028	PXQUJGKQZDJTFX-OJQSLKCRSA-N	822.994	3.109	0	1	KGAF	in-vitro
COc1nc(C)c2cc(C(=O)Nc3cc(C(=O)N[C@@H](CCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1	103250278	FPFBUUBVECCCFK-FQEVSTJZSA-N	520.977	3.361	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	104372637	MPEZXAWBGOQHPQ-XRKRLSELSA-N	607.752	3.246	0	1	KGAF	
COCCOCCOCC(=O)N1CCCN(c2nc(NCc3cccs3)c3cc(OC)c(OC)cc3n2)CC1	105123062	HSLHYDSTDKCFOY-UHFFFAOYSA-N	559.689	3.039	0	1	KGAF	
Cc1c(N2CCN[C@@H](Cc3ccccc3)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	116978911	BZYQIIDAOPPFJY-CUBQBAPOSA-N	545.634	3.366	0	1	KGAF	
COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)[C@H](C(=O)N(C)C)[C@H](OC(C)=O)[C@@]21O	138222192	MIDNNAQHKCLBSH-YSWIADKCSA-N	563.603	3.327	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)/C(=C/NCc1ccncc1)C(=O)N2	150535935	TZSOPLCGGGCHBG-CVKZFCLCSA-N	705.834	3.271	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	165734431	GDGILNSMXAZPNO-JGCGQSQUSA-N	674.843	3.178	0	1	KGAF	
CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4cccnc4n3)CC2)cc(C(F)(F)F)n1	207549541	RJRFHPUWQFNLFN-UHFFFAOYSA-N	504.561	3.168	0	1	KGAF	
O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccnn2)CC1	221277662	PVIOAENIYOJBIA-UHFFFAOYSA-N	503.584	3.035	0	1	KGAF	
COc1cc([C@@H]2Oc3ccc(/C=C/C(=O)NCCc4ccc(O)cc4)cc3O[C@H]2CO)cc(OC)c1O	238734369	IGDCFSHZJNAISI-BJIGRTNMSA-N	507.539	3.361	0	1	KGAF	
CC(C)[C@H]1OC(=O)C[C@@H](c2ccccc2)OC(=O)C[C@@H](c2ccccc2)OC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C1=O	238782570	PRZLSSSUPGEMFV-MPWVPBQZSA-N	552.624	3.269	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(CO)C[C@@H](O)[C@@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	255208948	FDONGLSDMPNODT-RHRYCWSUSA-N	534.690	3.212	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NCCC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O	299810470	YWNFSSLUXRHEJU-DISQZYSSSA-N	805.104	3.221	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21	299877884	IAMGHHWAHBPUMU-XKSVLSLFSA-N	675.893	3.447	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(F)c(F)cc4[nH]3)cccc12	586933997	ASVPLECVQHRSHQ-SFHVURJKSA-N	515.590	3.343	0	1	KGAF	
CCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(Br)c1OCC	587282297	LKWXAYMUEUOIKX-LUPWXANFSA-N	689.508	3.197	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccn2-c2ccc(I)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293338	FUYDZUIZBQWKHK-JQEKMVKZSA-N	713.477	3.033	0	1	KGAF	
Cc1ccc([C@]2([C@H](C)Oc3ccc(C=O)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309273	QFWOLZQGEMEHGV-PSHAXMDMSA-N	684.694	3.380	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCC[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3ccccc32)cc1	587316948	YKUVXBGOSIHTIJ-LYNNLTLXSA-N	731.776	3.089	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC	587759790	MWOFIHGCEMVWEI-RKNYENMMSA-N	547.381	3.240	0	1	KGAF	
COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(S(=O)(=O)C2CCCC2)C4)cc(OC)c1	1857542274	VXBOFAACMMKOEG-UHFFFAOYSA-N	503.646	3.348	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccc(=O)oc2c1	1857609075	FNVLGVSWOXXWJD-UIOOFZCWSA-N	598.660	3.017	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1	1857765830	FMGISWWLDRRGGX-VBUOKMFZSA-N	792.890	3.093	0	1	KGAF	
COC(=O)[C@@H]1C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]2[C@]2(C)CC[C@@]3(O)OC(C)(C)[C@@]12O3)C(=O)OC4	2356323470	LKZIYLRVFOWRAZ-MUDHNPHPSA-N	502.560	3.187	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C(C)=CC=CC=CC=CC=CC[C@H]2C[C@H](O)C[C@@](O)(C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C=C[C@H]1C)O2	2356340931	BLRXJQQJGXYZNW-OIFMPOLWSA-N	750.967	3.197	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1Cc2c(c([C@H](CCCO)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C	2356531705	JCBDWRRBOHDFJS-NQIIRXRSSA-N	538.597	3.294	0	1	KGAF	
CC(=O)[C@H]1CC[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@@H](CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	2356593116	XGTSZCYGNZQCIQ-OVUADQCESA-N	620.824	3.361	0	1	KGAF	
CO[P@](=O)(O)O[C@H]1[C@H]2[C@H]3[C@H](O)[C@H](O)[C@@H]4[C@](O)(COS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@H]2[C@@H](C)C[C@@H]([C@H](C)C(C)C)O[C@@H]12	2356865275	WKISFVGMBZLDAI-RAJLJRLSSA-N	654.756	3.185	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	72127752	GUXLWMYCELUXAD-JVAKCPTJSA-N	635.736	3.176	0	3	KGAF	
CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1	760696	IBIKFUMVPPNYMT-XNMGPUDCSA-N	551.684	3.437	0	1	KGAF	
COc1ccc(CCN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1OC	768199	IIVJFQDZFFCZGI-VWLOTQADSA-N	537.657	3.213	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@H]2CC(=O)N2CCN(c3ccncc3)CC2)cc1	26181158	PCQGTBCWZBDGQE-GDLZYMKVSA-N	689.242	3.163	0	1	KGAF	
CCOC(=O)/C(C)=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	26716361	NYMVFEUCNGGZSR-NSWLIHDFSA-N	608.736	3.315	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2cccc([C@@H](O)CNCCc3c[nH]c4c(S(C)(=O)=O)cccc34)c2)c1	28460277	UUMFRFIBQGAIAY-DEOSSOPVSA-N	543.667	3.247	0	1	KGAF	
COC(=O)c1ccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccc(C(=O)OC)cc3)S2(=O)=O)cc1	29412633	JBZIZENFALHCSQ-PSWJWLENSA-N	690.771	3.439	0	1	KGAF	
N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1	29486121	AANYKQZXVMXUEA-VXKWHMMOSA-N	613.133	3.069	0	1	KGAF	
COC(=O)CNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1	36348735	NSXBBJOTAIVZJR-UHFFFAOYSA-N	505.531	3.022	0	1	KGAF	
COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)[C@H]2SCCC(=O)N1CCNCC1	38147689	QKFIQHKUTOTSKK-SANMLTNESA-N	510.591	3.298	0	1	KGAF	
C[C@@H](Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1)NC[C@H](O)COc1cccc2c1n(C)c(=O)n2C	40585037	SNPVJJRSHZIKET-RXVVDRJESA-N	505.571	3.328	0	1	KGAF	
COc1cc(O)c2c(c1Br)C(=O)OCCCCC(=O)N[C@H](c1nc(C)no1)CSC2	71316632	NEFMBROMDBPUIE-LBPRGKRZSA-N	500.371	3.286	0	1	KGAF	
COc1cc2c(cc1OC)[C@H](c1ccccc1)CN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)CC2	71332213	JSAOVNMPWWFGKA-ZHPCLXNJSA-N	584.673	3.005	0	1	KGAF	
COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCC[C@@H](NS(C)(=O)=O)C4)n3)cc2CC1	72174802	PXSLVHRVLNRHCF-TZIWHRDSSA-N	523.103	3.193	0	1	KGAF	
COc1cccc(CNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC	82197650	FFMNNUSJMBTQPG-LADGPHEKSA-N	504.587	3.043	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@H](C)CC	82236745	CHZZXOIXXDTNHL-VSDWSMLSSA-N	507.075	3.402	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCC[C@@H]2CNc3ccccc3C2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O	95544860	QQCKZAUZEXNZOK-USWLVDQLSA-N	761.998	3.457	0	1	KGAF	
O=C(NN1CCN(CCO)CC1)OC1([C@H]2CCC[C@H](c3cccc(F)c3)N2CS(=O)(=O)c2ccc(F)c(F)c2)CC1	96142718	ZBBNNLOJSFKHQY-CLJLJLNGSA-N	596.672	3.215	0	1	KGAF	
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1	98208923	MMMLJIROCXIHMV-XJYHXZFBSA-N	694.826	3.485	0	1	KGAF	in-vitro
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccc(Cl)cc5)CC4)CC3)c(F)cc2c1=O	103231933	SOYKZGNRBRKWDM-UHFFFAOYSA-N	568.049	3.298	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)CCOc4ccc(F)cc4)C3)nc(NCCCN3CCOCC3)c2cc1OC	105130604	PATGIBSCJOVWLO-QFIPXVFZSA-N	582.677	3.084	0	1	KGAF	
COc1cccc(CC(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@@H]3CCCO3)C2)c1	105229055	RFKNNBAUEMXSLV-QHCPKHFHSA-N	555.635	3.235	0	1	KGAF	
CC(=O)N[C@H]1[C@H](Oc2ccc(Nc3nc(-c4ccc(Cl)cc4)nc4ccccc34)cc2)O[C@H](CO)[C@@H](O)[C@H]1O	106360677	HGZGTOKSKGRMNL-MCGNWXOFSA-N	550.999	3.016	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CNS(=O)(=O)c2cccc(OC(F)(F)F)c2)c2ccccc21	148342127	JKGLVTWGMYZQHQ-KGLIPLIRSA-N	543.499	3.390	0	1	KGAF	
COc1cc(C(C)C)c(Oc2cnc(NC(=O)COC(C)=O)nc2N)cc1I	150259043	DZDANTAIMZPGLX-UHFFFAOYSA-N	500.293	3.089	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCCCN1CCN(C)CC1	163416665	HMHXAEISECEERO-NRFANRHFSA-N	638.635	3.058	0	1	KGAF	
CCN(CC)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C	169293491	OJFKXHPCEWVHFU-ZACCATMBSA-N	536.717	3.367	0	1	KGAF	
COCCOC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)N	196235624	BJSKBZUMYQBSOQ-WQXPEFPKSA-N	597.831	3.237	0	1	KGAF	in-vitro
CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)N(C)C)Oc2ccc(cc2)/C=C\NC1=O	238780406	SXSYPGPJIROFOD-JARKJVRFSA-N	631.818	3.370	0	1	KGAF	
CCN(CC)CCCn1c(=O)c(=Cc2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2ccc(Cl)cc21	299809522	UYILUSSVEGEAPA-BZYLYTSKSA-N	512.031	3.004	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cc(OC)ccc3OC)C2)c1	299887925	ZQKTXJFBJSJAIA-QFZRFWILSA-N	514.619	3.036	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Cl)c(Br)cc2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290301	UHTZFJGLAQEGAP-RNPBDUJBSA-N	653.837	3.192	0	1	KGAF	
CC[C@@H](C)c1ccc(NC(=O)C[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587294610	HJQQONFCRNWAOD-LWIGDYCQSA-N	649.693	3.197	0	1	KGAF	
Cc1ccc2ccccc2c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312312	MKRMLJPJLRYTKZ-CMGOAQFESA-N	586.593	3.099	0	1	KGAF	
Nc1sc2c(c1[C@]1(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCCC2	587317823	DXKYSTWBQWPWAN-JXBIEOCVSA-N	673.740	3.362	0	1	KGAF	
Cc1ccc(-c2nc3sccn3c2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587323394	QZBLOAGTJZUTFP-SGHWOQNYSA-N	658.685	3.322	0	1	KGAF	
C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1	653844202	AQUDCYSUIIFMRC-SFHVURJKSA-N	535.649	3.313	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(CSc1nc(C)c(CCO)c(O)n1)c1ccc(Cl)cc1	961952157	PMVKRTHHTOLAQG-BQXSUFNCSA-N	690.222	3.406	0	1	KGAF	
CCOC(=O)CC[C@]1(c2ccccc2F)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963703653	MJBPHEIQZKRYEG-JCGRVDTESA-N	534.584	3.445	0	1	KGAF	
CC(=O)N1CCN(c2ccc(NC(=O)c3cc(N(C)Cc4ccc(C(F)(F)F)nc4)ncn3)cc2)CC1	1772578197	FABHEAPDMLSCGW-UHFFFAOYSA-N	513.524	3.448	0	1	KGAF	
C[C@@H](n1nnnc1CCN1CCN(c2c(Cl)cccc2Cl)CC1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	1857584458	BLODBOFMXQNNOP-NSYGIPOTSA-N	578.455	3.363	0	1	KGAF	
COc1c(N2CCN(Cc3cn(CCN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	1857750995	SKACQLQNHPSBEL-QGZVFWFLSA-N	664.094	3.367	0	1	KGAF	
CC(C)(C)c1ccccc1NC(=O)C(=O)N1CCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1	1857759600	PCAVBFHENHFGTI-YWZLYKJASA-N	609.573	3.325	0	1	KGAF	
COC(=O)c1ccc(O)c([C@@H]2C3=C(O[C@@H]2C(C)(C)O)[C@H](C(=O)CCc2ccccc2)[C@H](O)C=C3OC)c1	2356337757	BUYHVQYKLADDJT-GZJGYMOFSA-N	508.567	3.409	0	1	KGAF	
COc1cc2cc(c1)N(C)C(=O)C[C@H](O)C(C)=C[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2	2356475809	QMNKTIXVKLDROC-YOTDCDQCSA-N	514.619	3.252	0	1	KGAF	
Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)C4CCOCC4)[C@H](O)[C@@H]3O)cc(C(=O)O)cc2c1O	2356616608	YZMGXBWLTNNXOW-PRRQLAIBSA-N	668.736	3.465	0	1	KGAF	
N=c1[nH]cc([C@H](c2[nH]c(=N)[nH]c2C=CCNC(=O)c2cc(Br)c(Br)[nH]2)[C@@H](CN)OC(=O)c2cc(Br)c(Br)[nH]2)[nH]1	2356663961	BLRVIRVYVPYDEW-CABCVRRESA-N	794.101	3.424	0	1	KGAF	
C[C@@H]1C=CC=CCCC=CC=CC=CC=C[C@H](O)C[C@H]2O[C@@](O)(C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O)C[C@@H](O)[C@@H]2C(=O)O	2356668448	QEJJLDJLCQGXFK-KHERUYPXSA-N	764.950	3.147	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC1=O	2356741481	RDFYNJULNCUNKD-HSJGLRTQSA-N	730.951	3.039	0	1	KGAF	
COc1c2c(cc3c1[C@H](c1ccccc1)[C@]1(O)C(=O)N4C[C@H](Cc5ccccc5)N(C(C)=O)C[C@@H]4[C@H]31)OCO2	2356827341	HPVOHQVKBZIFOZ-JIRTUKOVSA-N	526.589	3.068	0	1	KGAF	
COc1c2c(cc3c1[C@H](c1ccccc1)[C@]1(O)C(=O)N4C[C@H](Cc5ccccc5)N(C(C)=O)C[C@@H]4[C@@H]31)OCO2	2356827343	HPVOHQVKBZIFOZ-QFJIIFIESA-N	526.589	3.068	0	1	KGAF	
CCC/C=C/c1ccc(CN2[C@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1	72103601	ZASHOVILKZFCPN-HFPKFUSDSA-N	545.706	3.053	0	3	KGAF	
CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	95570526	FVZQFGPITDHMMV-QWUMRNGJSA-N	585.705	3.174	0	3	KGAF	
O=C(NCCC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1)OCc1ccccc1	4417146	FPUGAZFVBFVDGD-IARZGTGTSA-N	545.636	3.339	0	1	KGAF	
Cc1c(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12	4574870	PQMFHQQQGMWVAV-UHFFFAOYSA-N	547.729	3.272	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1	28643495	DSSRDKSTBVHGIK-QCCYXRBGSA-N	574.763	3.453	0	1	KGAF	
O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4CCc5ccccc54)c3)c(Cl)c2)c(=O)[nH]1	28825802	MELLYQQBUHNUAH-UHFFFAOYSA-N	547.376	3.477	0	1	KGAF	
Cc1cc(Oc2c(I)cc(C[C@H]3NC(=O)NC3=O)cc2I)ccc1O	29123869	LOFMSGBJMJLFHW-CYBMUJFWSA-N	564.117	3.453	0	1	KGAF	
CS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NS(=O)(=O)c3ccc4onc(N)c4c3)C2=O)c(F)c1	29126033	OUNVKLVRDVVFNX-HXUWFJFHSA-N	558.613	3.094	0	1	KGAF	
COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)Cc2cccc3ccccc23)cc1	29471643	IVZVYUSWMFIOEN-KYJUHHDHSA-N	677.647	3.256	0	1	KGAF	
C[C@@H](NC(=O)C[C@H]1NCCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29557016	CFKSTPUYLNWQPP-UVQZXEQTSA-N	551.691	3.336	0	1	KGAF	
Cc1ccc2c(ccn2C[C@@H]2C/C=C\[C@H](c3ccc(CC(=O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1	36761375	WDSHANHIKDRCCI-JGLGYWLSSA-N	713.832	3.323	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C	49778201	FYNVZSITQYZDCM-YHWKFGFASA-N	707.935	3.349	0	1	KGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc(Br)cc23)c1	71317689	IWACPMPTESNBJQ-UHFFFAOYSA-N	506.422	3.400	0	1	KGAF	
O=C1CNC(=O)N1c1ccccc1CCCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1	72112616	GJLISRCTOUPOQN-SANMLTNESA-N	513.635	3.164	0	1	KGAF	
COc1cc2c(cc1OC)[C@@H](COc1ccccc1)N(C(=O)CCC(=O)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)CC2	72123097	QMHQMUKNPDLHNH-AREMUKBSSA-N	667.693	3.065	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)OCCN)cs2)c1	82084591	OACILCYYMUNHQE-OAQYLSRUSA-N	501.630	3.361	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95536611	YFWWSZURMBTMQS-CLLHQPRTSA-N	825.964	3.180	0	1	KGAF	
NCCNc1nc2c(I)c(I)c(I)c(I)c2[nH]1	95575528	UJUHXCZNJSKGCU-UHFFFAOYSA-N	679.807	3.352	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95606267	GDWNAJGFHLZQOE-CVCWEUGFSA-N	812.018	3.091	0	1	KGAF	
C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]23CC[C@]1(C)OC3=O	95617267	GQIGTWDQVFHWNU-YEMHOYETSA-N	750.967	3.052	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)O3)cc1	95712182	FSMSFAKZRWTXCQ-KYTVRQNUSA-N	518.614	3.073	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95821422	DMUNWDRJYSJGNH-UETOGOEVSA-N	633.764	3.405	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1	95853223	LBFGSGPAKMVNIQ-QLVXXPONSA-N	631.773	3.345	0	1	KGAF	
CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1c(C)noc1C)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95867763	YLJRINDHTKJIMW-OAQYLSRUSA-N	545.662	3.056	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@]1(C)OC	96904378	JRNYPPCJXJAXCV-YHYNACOESA-N	777.050	3.209	0	1	KGAF	
COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3nc(CN4CCNC(=O)C4)c[nH]3)c3nccnc23)c1F	115294093	HKNCLTAHXPLYKK-UHFFFAOYSA-N	539.955	3.014	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(Nc4nnc(C)[nH]4)c(F)c3)c2C1=O	142187845	UWJVYTKSKRGDQW-CALCHBBNSA-N	522.585	3.454	0	1	KGAF	
O=C(OC[C@H]1O[C@@H](N2CCNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	169323060	RGDFLTPTYRPMKD-ZGFBMJKBSA-N	530.533	3.045	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C	169713255	OBRHZWCYAVPXND-GAMNHMCUSA-N	837.028	3.388	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccn2)C(=O)NCc2ccc(CN)cc2)cc1	206142462	BHVUGAWTPFXTSW-JSOSNVBQSA-N	579.701	3.324	0	1	KGAF	
CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(CCN5CCNCC5)c4)cc2)CC3)n1	224947472	DRYYTRLZCKWIGZ-UHFFFAOYSA-N	549.687	3.371	0	1	KGAF	
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(C)=O)[C@@H]2OC(=O)c1cccnc1)[C@]4(C)O	255197030	ATOOWMZJBZJPKY-HXZRTAMTSA-N	930.913	3.016	0	1	KGAF	
CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]4O)[C@@H](OC(=O)[C@@H](C)CC)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O1)[C@H](O)[C@@H]3O)[C@@H]2O	255222546	KGCDKHUXQPWIMR-SEJMAIFUSA-N	993.191	3.214	0	1	KGAF	
CC(C)=CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)/C=C(\C)C(=O)O[C@H]3C[C@H]4[C@@H](OC(=O)C=C(C)C)C[C@@H](C3)N4C)C[C@@H]1N2C	255286797	ZDZMTNGYZHLLRC-DMOANQMESA-N	572.699	3.245	0	1	KGAF	
C[C@H](CCC[C@H](CO)COS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C	261496682	KAOLEMQCYWHOJQ-GWRGXLKDSA-N	532.740	3.182	0	1	KGAF	endogenous,in-man
CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2CC)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C1	263620939	QHOOZSSNIATKFV-ZCNUFEDYSA-N	744.912	3.382	0	1	KGAF	in-vitro
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O	299848335	LWBFDADHSVYUPS-UOBSUUIBSA-N	738.956	3.242	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1)C(=O)c1ccccc1	299877865	HZJCZFPMCGIHJS-MPFGFTFXSA-N	543.664	3.227	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)ncc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127814	GARCJHXRHYQZAF-MNUOIFNESA-N	906.798	3.119	0	1	KGAF	
CC(C)[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288549	JTRFFVUYPJQONO-YQEJNGIQSA-N	632.584	3.466	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)[C@]1(CF)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587556528	OSKXKTRRPZWVBP-ATEQZGIMSA-N	665.671	3.477	0	1	KGAF	
CCOc1ccc(-c2nn(C(=O)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c(=O)c3ccccc23)cc1OCC	587670856	UMOIJUAOWDAMQO-UHFFFAOYSA-N	576.675	3.486	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@H](C)CC)NCc2csc(n2)[C@H](c2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O	621430953	UOJFULVYIJMJBK-BYLIWLPJSA-N	766.991	3.396	0	1	KGAF	
Cc1ccnc(N(CCC(=O)O)C(=O)c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2F)n3C)c1	653804987	JTBYHRPAZBVRFC-UHFFFAOYSA-N	503.538	3.433	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12C[C@@H](C(=O)OC)C(=O)C[C@@H]2OC(C)=O	962988058	OCLCLJWRZLPEHM-OBBJCRILSA-N	572.010	3.294	0	1	KGAF	
Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccn(CCN6CCOCC6)n5)c34)n(-c3ccccc3)c(=O)c12	1772597763	LIMWFKHHOCVUJT-NRFANRHFSA-N	564.654	3.434	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@@]4(C)[C@H]5[C@H]6C[C@@H](C(C)C)[C@]5(CC[C@]4(C)[C@@H]3[C@H](O)C[C@H]2C(C)(C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO6	2356455281	NCVHJBCXBZFWRS-FWKMFDFQSA-N	676.888	3.350	0	1	KGAF	
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]3CC[C@@H]4C(C)(C)[C@H](O)[C@@H](O)C[C@@]4(C)[C@H]3C[C@H](O)[C@@]12C	2356629152	RUVWABZVHJXINJ-COYCXKCZSA-N	638.883	3.296	0	1	KGAF	
CO[C@H](C(=O)N[C@@H]1CC[C@H](OC(=O)CCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@H](O)[C@H](O)C=CC(C)C	2356702602	MAFXVULEXBWULF-UJKQFYEKSA-N	584.795	3.160	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O	2356761322	XYNAVBNWRSKIDD-CVDGTRHKSA-N	712.977	3.382	0	1	KGAF	
CC(=O)Nc1ccc(NC(=O)CCNC(=O)[C@@H]2Cc3cc(NC(C)=O)ccc3N3C[C@H]4C[C@@H](c5cccc(=O)n5C4)[C@H]23)cc1	2356767125	PWGRUUJIILIZTP-HFZAEZBHSA-N	596.688	3.075	0	1	KGAF	
CC(=C[C@H]1[C@@H]2[C@H](C)C[C@@H](O)[C@@H](O)[C@@]2(C)C=C(C)[C@H]1C(C)=CC[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C(=O)O	2356817874	DOARPYCZDZEYSE-JXPIWJODSA-N	566.776	3.446	0	1	KGAF	
OCCCc1cc([C@@H]2Oc3c(c4c(c5c3CC[C@H](CO)O5)-c3ccc(O)cc3[C@@H](Cc3ccc5c(c3)=CCN=5)C4)C[C@@H]2O)cc(OCCO)c1O	2356856155	RXTWJKQTJUUJCN-FFFSEVHFSA-N	693.793	3.080	0	1	KGAF	
CCN(CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12)c1cccc(C)c1	38147083	SLGKFDJHNGLMCP-UHFFFAOYSA-N	557.651	3.474	0	3	KGAF	
CCN(CC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	253621043	UIMNSFHMDZUYPC-HOZMCVABSA-N	573.532	3.329	0	3	KGAF	
C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1	13589354	DVXRJFOKQIUYRM-QGZVFWFLSA-N	511.554	3.078	0	1	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	22467203	UQTNWMGGESGRHU-PMERELPUSA-N	620.795	3.109	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CON1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	26397073	ASYDZESOXVSRHJ-LFXLQIHESA-N	587.673	3.363	0	1	KGAF	
Nc1nc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cs1	27207224	PZYHGMLSFGSYMS-YADHBBJMSA-N	596.562	3.370	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)OC)c(C(=O)OC)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	27709715	JZFUUYLUEQTLAO-UIOOFZCWSA-N	627.735	3.495	0	1	KGAF	
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C	28007778	CTXABLDXCRFKKK-MZLPPYGWSA-N	540.790	3.148	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)NC(C)(C)C	28455752	CSWRAOHDICNMPU-GVUKDKGQSA-N	555.741	3.365	0	1	KGAF	
OC[C@@H]1O[C@H](n2cnc3c(NCC4c5ccccc5-c5ccccc54)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O	36272544	OJPXCGUKWGOAHM-RRYSNUMESA-N	536.592	3.406	0	1	KGAF	
CC(=O)OC[C@@]12C[C@H]3C(=O)C(C)(C)C[C@H]3[C@]1(C)[C@@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@H]2OC(C)=O	82191477	WWWGOMJSMDSXJH-MEDNKGMWSA-N	656.725	3.209	0	1	KGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC	82213841	FPHOCESLAMQPCV-TZMOSPSESA-N	501.649	3.135	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82237048	WNHPNQBTWHPXFJ-WJNSRDFLSA-N	517.070	3.322	0	1	KGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)OCc3ccccc3)C(=O)N12)C(=O)COc1cc(C(F)(F)F)nn1-c1ccc(Cl)cc1	95536552	PTKILXLPZFHQLS-HJOGWXRNSA-N	749.099	3.275	0	1	KGAF	
CCCNC(=O)N1CC2(CCN(S(=O)(=O)c3cccc(OC)c3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95865809	LXEMESOIVNNOGU-VWLOTQADSA-N	570.712	3.387	0	1	KGAF	
O=C(CC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2ccc(C(F)(F)F)cc2)CC1	101566691	JHECDHCIKISNPT-UHFFFAOYSA-N	570.442	3.379	0	1	KGAF	
CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2cc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])ccc21	102942468	JNWRCFBPRVBLCL-HXUWFJFHSA-N	528.953	3.004	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O	104342722	AVPQQKKLQYNKPL-LMSSTIIKSA-N	607.752	3.328	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)NC1CCN(Cc2ccccc2)CC1	104944098	FXQIZGNLECYUHM-AREMUKBSSA-N	549.697	3.356	0	1	KGAF	
Cn1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCOCC6)ccn45)cccc32)c1=O	117887363	HTSMKADASCFLOB-UHFFFAOYSA-N	567.650	3.272	0	1	KGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(-n4ccnc4I)nc3n2)cc1CO	143361739	AIMDSAWCOUJHRC-AWEZNQCLSA-N	558.380	3.208	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@H]2[C@@H](OC(=O)C=C(C)C)[C@@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C	169371149	WOVSJGHVUPQNQC-CZRDTRFSSA-N	807.931	3.156	0	1	KGAF	
CCC(C)(C)[C@H]1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)c(C)c1	169722470	LSBGCBROIWUKLB-LADGPHEKSA-N	563.673	3.398	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	257527687	QYJNHCJKVKCJTN-OXWORDAXSA-N	706.870	3.203	0	1	KGAF	endogenous,in-man
CC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@@H]2C2=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@H]1O	257547208	SWZMTTVYUGMJST-ODKWNVMGSA-N	793.004	3.382	0	1	KGAF	endogenous,in-man
Cc1nc(C[C@H](C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)cs1	299820190	FIUSDDSADOIBSI-OZQKQSKASA-N	710.983	3.471	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7nc(Br)c[nH]c-7n6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586913670	ZYYIMFVNMWGUED-USLQGWAOSA-N	617.541	3.464	0	1	KGAF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(OCc5ccccc5)cc4[nH]3)CC2)CC1	586955072	FKWIPEBWVRTUGV-UHFFFAOYSA-N	511.648	3.455	0	1	KGAF	
Cc1nc(-c2ccc(F)cc2)sc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293600	NCGMZPYWSPUJMZ-IQZPOPBASA-N	651.665	3.382	0	1	KGAF	
COc1ccc([C@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)cc1	587314309	GHZYQHQPJFKDFW-JHXQJKFYSA-N	784.767	3.423	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)[C@]1(CF)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)[C@@H](C)O	587329133	CVEKBHOYQIWGNB-GBHFOXJGSA-N	854.857	3.114	0	1	KGAF	
O=C1c2ccc(O)cc2O[C@@]2(C(c3ccc(O)cc3)=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc32)[C@@H]1c1ccc(F)cc1	587356441	JVBLOTAJTCIFND-KQBLLTMOSA-N	644.604	3.104	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccc(O)cn1	587845792	SMIABYJZCPNHHG-PZSUSGJMSA-N	561.433	3.108	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12C=C(C)N(CC(=O)O)c1ccc(Cl)cc12	961792599	ZHIVCYDYBMVROU-ZSHICZCASA-N	603.075	3.084	0	1	KGAF	
COP(=O)(C[C@@]1(c2ccccc2F)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O)OC	961951250	NANUNENNPMPRTE-FEVNIDIWSA-N	597.580	3.247	0	1	KGAF	
CCOC(=O)[C@@]1(c2ccc(Br)s2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	962039471	AHZVJRLZAORABN-VPYPWEPUSA-N	614.518	3.009	0	1	KGAF	
COc1ccc2c(c1)[C@]1(C(=O)[C@@H](c3cc(OC)c(OC)cc3OC)O2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	962044423	NVPZTAJYYMBJDN-COQUJRPJSA-N	709.752	3.359	0	1	KGAF	
O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(C=C(CO)O[C@@H](CN3CCC(Cc4ccccc4)CC3)C2=O)N1	962705281	VMVRDBWXJSPQFW-VBOOUTDYSA-N	562.560	3.438	0	1	KGAF	
CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2[C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)CC1	962773767	XQTXQYBRCKAKJC-DENIHFKCSA-N	528.531	3.209	0	1	KGAF	
O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12)Cc1ncon1	1772585722	NTEOUQVCSIWQFE-ICPLQIHGSA-N	575.011	3.473	0	1	KGAF	
O=c1n(-c2ccc(C(F)(F)[C@@](O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cnn1CCC1CCCCC1	1857644367	NUJMMUFYVUAINO-XMMPIXPASA-N	546.529	3.344	0	1	KGAF	
O=C(O)CN(c1cnc(N(CC(=O)O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1	1911584719	LSMZAJHSVOPJKX-UHFFFAOYSA-N	591.570	3.073	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@@H]3C3=CC[C@@H]5[C@]6(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]6CC[C@]5(C)[C@]3(C)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	2356423097	NZGKXMFXAUOPFU-GGGCMGGMSA-N	778.977	3.436	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@](O)(Cc5ccccc5)C[C@@H]4O2)C(C(=O)O)=C3C1	2356777482	XAJRZYJEZVIRNC-CSLLMITOSA-N	662.872	3.428	0	1	KGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)C=C3C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356829763	JBSAJUKEYAEBHR-YCJAVKKSSA-N	570.635	3.224	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@H]3N(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@H](OC(=O)NCc4ccccc4)[C@@]3(O)C2)cc1	72129973	OMDRLJIENWYMAI-BEYSDYMESA-N	618.709	3.017	0	3	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2	777688	UKORRAVHLHJJQP-AOYPEHQESA-N	507.631	3.441	0	1	KGAF	
CCOC(=O)CC[C@@H](C(=O)OCC)n1nc2ccc(Nc3c(C)[n+]([O-])c4cc(Cl)ccc4[n+]3[O-])cc2n1	1662666	ZAWSLTUZJJAGOM-FQEVSTJZSA-N	528.953	3.004	0	1	KGAF	
CCCCCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCOCC1	4237036	ZFOQUTXUBIFEQN-BTMGPYGNSA-N	507.697	3.326	0	1	KGAF	biogenic
O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1	27300786	VPJJESVGYJPWNF-QHCPKHFHSA-N	595.457	3.460	0	1	KGAF	
C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCc5ncc[nH]5)n(C)c4)n(C)c3)n(C)c2)n(C)c1	28262157	ICVUKZHBWJWENK-UHFFFAOYSA-N	732.600	3.340	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCCCCNC(=O)[C@H]1Cc2ccccc2CN1	28530055	SIUMEPYYYNRSSX-GMTSZFNJSA-N	625.814	3.340	0	1	KGAF	in-vivo
CCNC(=O)c1ccc2oc(C(=O)[C@H](Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1	28754731	FFYMNTRRFVIFCL-DEOSSOPVSA-N	582.592	3.133	0	1	KGAF	
O=S(=O)(N[C@@H](Cc1ccc([C@H]2CC(O)=NS2(=O)=O)cc1)C1=NC[C@@H](Cc2ccccc2)N1)c1cccc(F)c1	28977577	GHZZKDIRNWVGOA-PZUNEJSGSA-N	570.668	3.059	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C1CCCCC1	29390715	NRXQAECBMWPEJK-GIFPIDKJSA-N	661.866	3.212	0	1	KGAF	
C[C@H](Cc1ccc2c(c1)OC(C(=O)OCC(C)(C)CO)(C(=O)OCC(C)(C)CO)O2)NC[C@H](O)c1cccc(Cl)c1	29564237	DWMQGAYDLFINSV-XXBNENTESA-N	594.101	3.185	0	1	KGAF	
O[C@](CN1CCN(Cc2ccc(F)cc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F	40812326	OKJILZIVYOEPGV-JOCHJYFZSA-N	510.358	3.164	0	1	KGAF	
CC(C)[C@@H]1OC(=O)[C@H](C)[C@H](C)NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O	42835838	HCDWKPJRUMSHJR-MTVQHZRTSA-N	627.808	3.209	0	1	KGAF	biogenic
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CO)CC3)cc(-c3ccccc3)n2)CC1	49745571	DHPUDFFYGVXJKK-MHZLTWQESA-N	623.751	3.392	0	1	KGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(F)c1)CC3	82201228	CHLPXNZEBPCXJP-INIZCTEOSA-N	505.550	3.485	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)[C@H](C)CC)OCC	82209488	XPEUQJYNKGSYBI-ZDFPQIBNSA-N	504.605	3.342	0	1	KGAF	
CCCCC[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)[C@@H](C)CC	83923145	CRIAYTZRPXXKCY-VCZNXACESA-N	534.606	3.090	0	1	KGAF	in-vitro
Oc1ccc([C@@H]2Oc3c(c(O)cc4c3[C@@H]3c5c(O)cc(O)cc5O[C@](c5ccc(O)cc5)(O4)[C@@H]3O)C[C@H]2O)cc1	85935340	LQRHGTVFFPMWCG-OBEFGQGQSA-N	544.512	3.382	0	1	KGAF	in-man
C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccccc1	95591204	NCNJHAHPOUUEQX-LDVROUIZSA-N	514.670	3.127	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95809996	KXWRGXLXIQTPBT-BOSRLCDASA-N	683.832	3.071	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)O2	95825349	RCXZWUYRMIXVKB-DFIYOIEZSA-N	531.698	3.340	0	1	KGAF	
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	95827457	VPUNMTHWNSJUOG-OHIZAEECSA-N	534.690	3.110	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CCOCC4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95834484	PONAXCTYUQIVCB-XMERXJNXSA-N	568.671	3.444	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95850583	LKJDRHKGWARNGG-DOQJBMMISA-N	513.595	3.024	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95854869	BXGPGKFCBHJKLK-LGVUCKNBSA-N	538.670	3.235	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1	95856286	LBFGSGPAKMVNIQ-KERYWQKISA-N	631.773	3.345	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3c(NS(=O)(=O)c4c(C)noc4C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95861425	DBERZYQVMNZHOS-ANSQWYIGSA-N	586.711	3.453	0	1	KGAF	
NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)OCc1ccccc1)C(N)=O	96909266	QVSGVZXBAFKBMA-GOTSBHOMSA-N	508.644	3.352	0	1	KGAF	
CC(C)[C@H]1Cc2cc(F)ccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1	98208088	NTBLOIDJWKXDON-BELIEFIBSA-N	534.650	3.132	0	1	KGAF	in-vitro
N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccc(F)cc3)nc(N3CCCCS3(=O)=O)c3cccnc23)CC1	103072547	LNHVDGNAKJARCL-BGYRXZFFSA-N	526.638	3.311	0	1	KGAF	
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)cc1	116880330	WVPMAZJVALETCI-GUOBSTCESA-N	519.690	3.354	0	1	KGAF	
Nc1nccn2c([C@H]3CC[C@H]4C[C@@H](O)C(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	145527067	OJEKVHYUYBLOHH-YTQUADARSA-N	551.529	3.484	0	1	KGAF	
CCCC[C@@H](OC(=O)CN1CCN(CCO)CC1)c1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3[C@@H](CCCC)OC(=O)CN3CCN(CCO)CC3)CO[C@H]12	150603656	DEODNUZHRUGOEN-OBNSJCQLSA-N	867.050	3.004	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	164273113	LAOBYPYGOYNLSZ-SBAONXBNSA-N	677.799	3.347	0	1	KGAF	
COc1cc(N2CCN(C)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1	169329262	MZGDIKYASHMRSG-UGCQDJOBSA-N	508.026	3.127	0	1	KGAF	
C[C@H]1C([C@H]2C(=O)[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O	169722454	KXBASBUQQNNLRI-MHALITNNSA-N	549.646	3.088	0	1	KGAF	
NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3ccccc3C(=O)O)c(Cl)c2)cc1	206940037	YNRIFQQCFFCTMT-UHFFFAOYSA-N	552.971	3.208	0	1	KGAF	
COCCN(C)C(=O)Cn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)cc2)CC3)n1	224942671	ZZJJJCFYECEHNN-UHFFFAOYSA-N	552.643	3.088	0	1	KGAF	
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@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1O	255210437	FUSZINQYRKOTIV-CQBIVLAESA-N	520.707	3.118	0	1	KGAF	
COc1c(Cl)cc(Cl)cc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286490	YSZOSMGTEHGKMD-ZSJBXYTCSA-N	635.449	3.127	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(Cl)cc2)(c2ccc4nc(O)[nH]c4c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287078	VRVWCCDGHLZJIG-HAGJMFOQSA-N	689.073	3.075	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1ccc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1)C(=O)O	587294115	DJSUNXWKLMULQX-LPQGTDJLSA-N	785.799	3.360	0	1	KGAF	
Cc1nc(-c2cccc(F)c2)sc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295921	XPFXTMIFQPMCHG-DCQFCPOKSA-N	651.665	3.382	0	1	KGAF	
C[C@]1(c2cccc(OCc3ccccc3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308936	VEQQCNKOKCHMAJ-NVGCTPTOSA-N	642.657	3.390	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(CC1OCCO1)c1ccccc1Br	961949266	IWVWIRXQVWRONH-HEWUYBSCSA-N	622.516	3.147	0	1	KGAF	
CCOC(=O)N1CCc2c(sc3nc(SC[C@@]4(c5ccccc5)c5ccccc5C[C@@H](C(=O)N[C@@H](Cc5ccc(O)cc5)C(N)=O)N4C(C)=O)n(N)c(=O)c23)C1	962045532	PVFUBCMSJXCBFA-YFGINYGOSA-N	795.944	3.414	0	1	KGAF	
CCC(=O)N1CCN(S(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)CC1	1772649049	NIWBUWMZKOEJTN-UHFFFAOYSA-N	549.657	3.129	0	1	KGAF	
C[C@]1(CCc2cccc(O)c2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O	2356314635	ZTIDCWZOKHQRMT-OROMBRFGSA-N	506.507	3.384	0	1	KGAF	
CCCCC[C@@H]1C[C@]2(O)[C@H](O)[C@H](O)[C@H](Oc3cc(C(=O)O)cc4cc(C)c(C(C)=O)c(O)c34)O[C@@H]2[C@@]2(O)CCC[C@H]12	2356355090	DARRKIXYSHSMBZ-WDCXMGGPSA-N	572.651	3.443	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@](O)(C[C@H](CCC(C)C)[C@@H]5CCC[C@@]54O)[C@H](O)[C@@H]3O)c2c1O	2356365688	QEWKRAYNTLUYEO-IVXBVQDQSA-N	572.651	3.299	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)NCCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2	2356409719	QKVXPSGSJRXTRY-JTHBVZDNSA-N	569.655	3.281	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@]3(O)[C@](C)([C@@H]2CC(=O)OC)[C@@]24CC[C@]5(C)C(=CC(=O)O[C@@H]5c5ccoc5)[C@@]25O[C@](C)(O[C@H]5[C@]13O)O4	2356602818	MPHOFXNCVDRQLR-GFKLJCNKSA-N	640.682	3.164	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N[C@H](CCSC)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2	2356661236	UTUFMSZTWWBEBA-JTHBVZDNSA-N	601.722	3.378	0	1	KGAF	
CC[C@H](C)C[C@H](C)C=C(C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)CC=C[C@H](O)CC=C[C@H](O)C[C@H](O)[C@H](O)C(=O)O)CO	2356723859	VTIWIBQZTPEOSH-RSQCZGRQSA-N	582.775	3.039	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@@H]6COCC[C@@H]6[C@@H]5C)CO4)[C@H](O)[C@H]3O)c2c1O	2356728112	ZEYVAITXDCGYQB-WCQJTZLGSA-N	636.694	3.277	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@H]([C@]34CCCC[C@H]3C=Cc3ccccc34)C=C[C@]21C(=O)O	2356755574	XMODPHXXJFAQBB-RLLXTFDMSA-N	819.864	3.218	0	1	KGAF	
O=C(C=Cc1ccc(O)c(CC2=NCN=C2)c1)N1c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2[C@H]2[C@H](C3(c4ccccc4)CCCCC3)C=C[C@@]21C(=O)O	2356860160	UCKCNKIOXBMLTN-FCSQTUPUSA-N	779.843	3.357	0	1	KGAF	
O=C(/C=C1\C[C@H]2C=Nc3ccccc3C(=O)N2C1)NCCCCNC(=O)/C=C1\C[C@H]2C=Nc3ccccc3C(=O)N2C1	6018189	RNLFRFCMJFDFOF-PVZRLHNFSA-N	564.646	3.113	0	1	KGAF	
COc1ccc(Cl)cc1NC(=O)CS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2	20155274	HYPCZZSCDDWURO-UHFFFAOYSA-N	501.786	3.433	0	1	KGAF	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O	26573105	NRNUKUUQCYPCTC-WZJLIZBTSA-N	738.842	3.037	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)Cc2cccc(NS(N)(=O)=O)c2)cc1	27193288	AHQFJHLAKKUZDL-LJAQVGFWSA-N	658.843	3.166	0	1	KGAF	
CO[C@H]1O[C@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	28525775	QISQMCZIWCKFBI-KIDFDUMWSA-N	619.683	3.328	0	1	KGAF	
CC1CCC(C[C@@H](C(=O)N[C@H](C(=O)Nc2nccs2)[C@@H](C)O)[C@H](CCC(F)(F)F)N(O)C=O)CC1	34016280	NILCMFLELRIIDL-KUALIISLSA-N	522.590	3.339	0	1	KGAF	
COc1cccc(CNC(=O)N[C@@H]2CCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1	45194069	DNUXCMSJSBRGFX-GOSISDBHSA-N	508.579	3.333	0	1	KGAF	
N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O	49709613	LJKZEROMICLHEB-FMYROPPKSA-N	549.631	3.285	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2C[C@H](O)CN2CCC(c3ccccn3)CC2)C1	49777436	GMALOPFMKHYUIT-RUZDIDTESA-N	722.856	3.473	0	1	KGAF	
CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCN(c3ncnc4[nH]cc(C)c34)C2)C1)S(=O)(=O)c1c(C)cccc1C	71317398	DXSLUHIZCAMHTD-QCDSWUKFSA-N	584.787	3.264	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC	82197979	SJBVMCYHXUHDQE-KEZOAJOQSA-N	524.595	3.291	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1	95549226	WYFXWUPYXCJJHI-PRTPQZOYSA-N	771.960	3.436	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ncc(-c3ccncc3)cc2C1=O	95703009	JTXQLQOSVDZCLU-UZEJHQAJSA-N	533.585	3.256	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)O3)cc1	95732992	YLZPYRGVLPKCNQ-BVFVYWQFSA-N	518.614	3.073	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)O3)cc1	95774411	HRANYFDCXZEPRE-FXIKWKPTSA-N	721.899	3.346	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@@H]1CN(C)Cc1ccncc1	95834880	AIDNMMLWUKBAII-DNVFCKCGSA-N	544.699	3.296	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCCN(C)C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95848196	PMLHJQWQXDUQJQ-ISCCLHIJSA-N	569.703	3.360	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc2ncccc2c1)C(=O)N[C@@H](C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1	96142595	LJLMDUVMXCGGEM-JRPXNJEYSA-N	551.647	3.484	0	1	KGAF	
C[C@@H](O)[C@H](NC(=O)c1cccnc1N1CCC(CCCC2CCN(C(=O)CCC(=O)c3ccccc3)CC2)CC1)C(N)=O	96910711	STFOJTWAFUFUCA-DJUQAAIZSA-N	591.753	3.335	0	1	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1OC	104186710	GCJZURKIOSKWAM-UKILVPOCSA-N	545.478	3.312	0	1	KGAF	
COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc3[nH]cnc23)cc1F	113153435	NWZHYXFPQUNWDY-GJZGRUSLSA-N	555.640	3.036	0	1	KGAF	
COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(F)cc(C(=O)Nc3nc(CC(=O)O)cs3)cc21	114517074	DLLBGWZVARKRSV-UHFFFAOYSA-N	527.939	3.369	0	1	KGAF	
O=c1n(S(=O)(=O)c2ncnn2Cc2ccccc2C(F)(F)F)nc(-c2ccc(Cl)cc2)n1C[C@@H](O)C(F)(F)F	118902664	RUQQITPEFZGHMZ-MRXNPFEDSA-N	596.897	3.184	0	1	KGAF	
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CCOC(=O)[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(C(=N)N)cc1	28475306	RWGJZNGCKHJECJ-JOCHJYFZSA-N	500.555	3.257	0	1	KGAF	
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CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(O)cc(-c3ccccc3)n2)CC1	49763175	HSNHMFXWJDPWHN-QFIPXVFZSA-N	540.617	3.279	0	1	KGAF	
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CC(C)[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@H](C)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O	96085761	JXOFEBNJOOEXJY-QNCIAAGJSA-N	879.109	3.096	0	1	KGAF	
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COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC	104574458	FHWUELUBIOOWIW-ZTINEFSSSA-N	557.688	3.029	0	1	KGAF	
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CC(=O)N[C@H](C[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)N1CCC[C@@H](Cc2ccc(F)cc2)C1	29129996	JTRFENATSPZVNG-QLWBXOBMSA-N	522.629	3.333	0	1	KGAF	
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CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCCCN(C)C	82084434	WMSJSPKBGQXNGG-HSZRJFAPSA-N	512.632	3.305	0	1	KGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3cccc(Br)c3)cs2)CC1	82194375	DUENZVRGVQCRCO-MJGOQNOKSA-N	523.453	3.249	0	1	KGAF	
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CC1(C)C[C@@H]2C3=CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@@H]1O	85606418	CEMJRABGGWOEJQ-CTWIMNKVSA-N	634.851	3.463	0	1	KGAF	in-man
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CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2CCCCO2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	169318783	XIVUGOWDJWBGHM-IRPMZXNGSA-N	673.885	3.065	0	1	KGAF	
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Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCCN(CCO)CC6)cc5c4)n3c2)cn1	204946513	RECGTOTUFYGHJY-UHFFFAOYSA-N	500.632	3.334	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)C=CC[C@@H]([C@@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1	253632506	FYGQEHBLVRFZSS-ORQLNQDUSA-N	608.732	3.298	0	1	KGAF	
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CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4c(CO)cccc4n3)CC2)cc(C(F)(F)F)n1	299828367	JFDSONZAQMFHCW-UHFFFAOYSA-N	533.599	3.265	0	1	KGAF	
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Cc1cccn2c(=O)c([C@@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)c(N3CCN(c4ccccc4)CC3)nc12	962926552	XGFOLYWMUUQNIL-UKILVPOCSA-N	513.573	3.157	0	1	KGAF	
CC(=O)Oc1ccc([C@@]2(c3cccc(C(F)(F)F)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963204116	LIBVTTIGKORFCO-AOJNWGRGSA-N	524.499	3.404	0	1	KGAF	
Cc1c(O)ccc2c1[C@@](Cn1nc3sc4ccccc4n3c(=O)c1=O)(c1ccc(Cl)cc1)N[C@H](C(=O)O)C2	963524237	KKAGICIFWXLUQF-XRHLQHRESA-N	549.008	3.281	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@H]3[C@@](C)(O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CCC[C@]43C)[C@]2(C)C1	2356366996	UINXADINCBSUJA-NQVDGEDBSA-N	796.992	3.198	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O	2356420181	RCDBVOZZWYQAJW-HOJZCASUSA-N	862.085	3.226	0	1	KGAF	
COC(C)(C)[C@@H](OC(C)=O)[C@@H]1C[C@H](C)[C@@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@]35CC[C@]21C	2356485921	YEBHGSMKFNGICI-VBLUDZBBSA-N	694.903	3.301	0	1	KGAF	
CC(=CCOc1c2ccoc2cc2oc(=O)ccc12)CC[C@@H](OC(=O)C[C@@](O)(CC(=O)O)C(=O)O)C(C)(C)O	2356495493	UFMFBNYHOZFUFD-HRFSGMKKSA-N	546.525	3.008	0	1	KGAF	
CC(=O)OC[C@@]12[C@H]([C@H]3[C@@H](C[C@H]1OC(C)=O)C3(C)C)[C@](C)(OC(C)=O)C(=O)[C@]1(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]1[C@H]2OC(=O)c1ccccc1	2356497533	QJMXHGRSTYIVBE-CIYVJVDCSA-N	656.725	3.209	0	1	KGAF	
CO[C@@H]1CC[C@H](O)c2c1oc1c(O)c3c4c(c1c2=O)OCO[C@@H]4Cc1cc2c(Cl)c(C)n(N)c(=O)c2c(O)c1-3	2356694774	HISPDJCBAKRTDP-YNEHKIRRSA-N	554.939	3.340	0	1	KGAF	
COC(=O)C[C@]1(C(=O)O[C@@H]2C(OC)=C[C@@]34CCCN3CCc3cc5c(cc3[C@H]24)OCO5)CCC(C)(C)O1	2356740371	CKBBXOLKVXFLSX-CDORBJOZSA-N	513.587	3.236	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12	61945591	BDQCUWSGKZTQJJ-UMEGOILYSA-N	508.623	3.120	0	3	KGAF	
CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1	760698	IBIKFUMVPPNYMT-AHKZPQOWSA-N	551.684	3.437	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	4337307	HEDIUBMICFPTMW-YZGWKJHDSA-N	507.653	3.263	0	1	KGAF	
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)O)C(C)(C)C	14943385	MLTNWSFWNACYOG-GLYLVIMSSA-N	640.822	3.224	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)Sc1cccs1	25991752	KWLQLHIFFCXIEX-VMTWVROXSA-N	710.985	3.284	0	1	KGAF	
Cc1nnc(NS(=O)(=O)c2ccc(NCNC(=O)c3ccc(NC(=O)c4cccnc4)cc3)cc2)s1	27211996	RSTSYLCXTQJBQL-UHFFFAOYSA-N	523.600	3.094	0	1	KGAF	
CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCN(c4ncccc4OCc4ccccc4)CC3)cc2c1	27617468	YKYOARBNJJLROV-UHFFFAOYSA-N	505.600	3.476	0	1	KGAF	
COc1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1	28350014	ZYIALAHJOPUCMQ-DQEYMECFSA-N	521.639	3.359	0	1	KGAF	
COc1ccccc1N1CCN(C[C@@H](O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(C)=O)C3)CC1	28455931	UOANLNCCXWZSES-HSZRJFAPSA-N	615.516	3.251	0	1	KGAF	
O=C1CC[C@@](c2cccc(C(=O)NCCCO)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1	42852808	BWPJTBPOAWYOJY-MHZLTWQESA-N	542.474	3.148	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2	59532315	CEFGJNUXJKJGOT-HFASVGIHSA-N	609.701	3.176	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1	82166613	ZITYRQGGPAGCHM-RRPNLBNLSA-N	520.674	3.254	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)c3ccco3)C2)c1	82214031	PWIUFQFWNORTEV-FCHUYYIVSA-N	524.570	3.430	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1	95606253	UQRLTDGJFDZWII-DZGJZBMSSA-N	797.991	3.221	0	1	KGAF	
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(Cl)Cl)c1ccccc1	95608153	MVGWHRQCECIIFA-JGJPGJIJSA-N	805.801	3.397	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)(C)C	95608320	KRISBXWBBVUZGV-BJDROGHISA-N	810.046	3.119	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O	95726641	SQOMVNYVTKQJPF-HHJKRLRDSA-N	534.650	3.146	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809082	WYELLDIHFVYNAJ-TVUFSCHNSA-N	686.854	3.463	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95821311	LFTYQKNHTUVECK-WCJKSRRJSA-N	604.648	3.042	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCCN1CCCCC1	95901883	VIZOEWJOWGMLTK-UFUIAINPSA-N	508.619	3.317	0	1	KGAF	
CC[C@@H]1/C=C(/C)[C@@H](O)[C@@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	96236895	NOQNPBXNHMZMTC-RNQQEKENSA-N	808.019	3.444	0	1	KGAF	
Cc1ccc(S(=O)(=O)NNc2nc([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)nc3ccccc23)cc1	100114863	OLWKMZBTNWOSAX-KRWDZBQOSA-N	510.494	3.410	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)OCc1ccccc1	100379018	VSLIGPCKTAQATB-PNHQUMKHSA-N	628.767	3.019	0	1	KGAF	
Cc1c(C(=O)Nc2ccccc2)[n+]([O-])c2cc(CN3CCN(C/C=C/c4ccccc4)CC3)ccc2[n+]1[O-]	102078677	HKAFPUDHBIOTMQ-DHZHZOJOSA-N	509.610	3.498	0	1	KGAF	
COc1cscc1C(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1	118803285	DRHXPCGMXRBSJR-UHFFFAOYSA-N	502.604	3.121	0	1	KGAF	
COc1cc(F)cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1	118805777	IJRZRTMNZPOXPD-UHFFFAOYSA-N	514.565	3.198	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCN2S(=O)(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1	150545506	KSUYRVMUIWFBPU-FXOIRNRQSA-N	914.139	3.126	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCc2ccccc2/C=C\CNC1=O	169354853	RUZCGDCNWPZDNR-XWBDLVLLSA-N	534.701	3.094	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)C[C@H](O)C(=O)O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169363648	CRTUEFIIIWEEFS-YRRXLOFXSA-N	969.990	3.122	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H]3O[C@]4(C=C(C)[C@@]1(C)[C@@H](OC(C)=O)[C@@]3(C)O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@@H]1[C@H](C[C@@]42C)OC3=O	255200727	BPRFRXZPTGBRDQ-PEHDGTKYSA-N	574.667	3.026	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)CC(C)C)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	299804958	UJJJGMFYLRNQNB-MUUXJJEOSA-N	807.931	3.156	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](O)[C@@H]2OC(C)=O	299834812	VQBBPLDQFLNVOL-CAQYPJOUSA-N	652.693	3.429	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Cl)c(F)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129620	XSXHVZGDIZARAE-ABYARXGNSA-N	890.248	3.498	0	1	KGAF	
NS(=O)(=O)c1ccc2nc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1	587225662	UJRDOBKGCZOEMR-XZWHSSHBSA-N	654.749	3.092	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4cccs4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587319414	VXZCUTVIWRQXSQ-YUFYRPNISA-N	604.633	3.366	0	1	KGAF	
CCOc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O	653813196	TYURBSBSKJOJHD-WOTGAKFBSA-N	510.495	3.056	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1c2ccnc-2[nH]c(I)c1F	961947114	BVXOWKCOCYULBG-AWRGLXIESA-N	641.441	3.039	0	1	KGAF	
COc1ccccc1[C@]1(c2ccc(CN3CCN(C)CC3)cc2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21	963512608	XLTDDRYLZJKEIU-YZNIXAGQSA-N	501.627	3.347	0	1	KGAF	
COC(=O)[C@@]1(OCCn2cc(CNC(=O)[C@]34CC[C@@H](C)[C@H](C)[C@@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	1772598334	FZRNJKFMFDUENH-MCNSILSDSA-N	886.141	3.167	0	1	KGAF	
N=C(NC(=N)N1CCN(C(=N)NC(=N)Nc2ccccc2Br)CC1)Nc1ccccc1Br	1772652907	DLVYHKGKJSZZFH-UHFFFAOYSA-N	564.290	3.271	0	1	KGAF	
CNC(=O)c1ccccc1N=c1[nH]c(Nc2ccc(C(=O)N3CCN(C(=S)SCCO)CC3)cc2)ncc1Cl	1857563041	MFQXRBCDXYFWMG-UHFFFAOYSA-N	586.143	3.167	0	1	KGAF	
CO[C@H]1C[C@@H](C)CC(C)=C[C@@H](CCCC(=O)N2CC(O)C2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C	1857743823	SSNCGBPZKCMACA-YWDNBURKSA-N	905.136	3.436	0	1	KGAF	
COc1cc2c(O[C@@H]3O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	1857755862	UEUPVNIPBSNYQL-YXGFCMIWSA-N	696.614	3.343	0	1	KGAF	
COCc1cc(C[C@@H]2CC[C@H](O)[C@H](CN(C(=O)NCc3ccccc3)C(=O)NCc3ccccc3)O2)no1	2356301694	XHCSKLMJHSEKFC-RNXOBYDBSA-N	522.602	3.394	0	1	KGAF	
CC=C(C)C(=O)O[C@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O[C@@H]5C[C@H](OC)[C@@H](O[C@@H]6C[C@H](OC)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]7O)[C@H](C)O6)[C@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C	2356492026	VBYFDUFVCIIFCC-DAHRYKMSSA-N	955.145	3.287	0	1	KGAF	
C[C@H](CC(=O)CC(C)(C)O)[C@@H]1C(=O)C[C@]2(C)[C@@H]3CC[C@@H]4C(=C3[C@H](CO)C[C@]12C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C4(C)C	2356528153	SOJXOLPPPQOURQ-ZEKDGCLOSA-N	620.824	3.324	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](C2=C[C](N)NC=C2CC(=O)N2CC(CNC)C2)[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356812519	YVCWIKDHDWPYMV-ILKOZQMQSA-N	657.788	3.165	0	1	KGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@@H](OS(=O)(=O)O)[C@@]21C	2356833018	IEOSQPSRJLFLLS-LCLNWPTNSA-N	659.842	3.052	0	1	KGAF	
C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@@H]2[C@@H]1O	2356841288	NGONPJVVRGPKKL-QHHOIVCJSA-N	511.736	3.078	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(C)c4[nH]c5cc(CCC(=O)N(C)C)ccc5c4CCN3C2=O)cc1OC	95568013	YHMNBTMEKFCUHA-WODKQQOUSA-N	673.811	3.007	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2	756136	LAWCVHKRWGICLK-DFHRPNOPSA-N	520.674	3.209	0	1	KGAF	
CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	777712	DHXKREUJERZSRN-HFZDXXHNSA-N	535.689	3.413	0	1	KGAF	
COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	2492723	MKINDWPTHGOOAV-RUZDIDTESA-N	507.631	3.488	0	1	KGAF	
O=C(Nc1nccs1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	3640142	WLNDGPAAYPIAQM-UHFFFAOYSA-N	505.531	3.183	0	1	KGAF	
COC(=O)c1nc(Cl)c(N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@H]2CCOC2)nc1N	3931516	LCKITJOWWCXRAD-DCZJRQIWSA-N	714.308	3.200	0	1	KGAF	
C[C@H](O)CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1	26264904	MJYKVDHARZPMCZ-KDYSTLNUSA-N	516.686	3.451	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)COn1nnc2ccccc21	26385198	VHUNRRCBXLGTLH-OPJGWUQDSA-N	509.607	3.301	0	1	KGAF	
CC(C)[C@@H]1OC(=O)[C@@H](C)[C@H](C)NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O	42835834	HCDWKPJRUMSHJR-SZNYPHRRSA-N	627.808	3.209	0	1	KGAF	biogenic
O=C(Nc1nc2cc(S(=O)(=O)NCCCN3CCOCC3)ccc2n1CCCn1ccnc1)c1ccc(Cl)cc1	49625976	QULFWNNJPFFPRI-UHFFFAOYSA-N	586.118	3.229	0	1	KGAF	
Cc1nc2sc3cccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)c3c2c(=O)[nH]1	72113441	HWSZZBTVVLTRPO-KRWDZBQOSA-N	506.540	3.332	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	82199759	NDPSVMMUQMRRDH-DQEYMECFSA-N	511.619	3.284	0	1	KGAF	
O=C(N[C@H]1CCN(Cc2ccccc2)C1)[C@@H]1CN(CC2CC2)C[C@@H]1C(=O)NCCc1cccc(Cl)c1	84729418	PTGMBGNWULMODB-GMQQYTKMSA-N	509.094	3.347	0	1	KGAF	
COCCN[C@@H]1CCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)cc2CC1	84759281	PCMYEOULBFYWEU-QZYSWDHYSA-N	527.069	3.454	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95825029	GUUSTFSMUQQLLJ-FIKGOQFSSA-N	591.674	3.499	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95846770	RNRGMNIDXDVDTM-FHAGJXEFSA-N	638.772	3.337	0	1	KGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCC4CC4)O[C@H]2CO3)c1	95889001	ONYJIVQRGUCJNV-PWWKTKHKSA-N	507.587	3.244	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1	104360652	RPWAGVGOCBPMGK-CTUHWIOQSA-N	559.132	3.304	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104365227	DAFQIBHQWSTFFK-UIOOFZCWSA-N	557.091	3.304	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)NCCCN2CCN(C)CC2)cs1	104941220	BWRQWNSFMNBEOR-JOCHJYFZSA-N	593.754	3.072	0	1	KGAF	
NCCN(CCO)CCOC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1	104963648	KPEOBRYWWMOBAX-RUZDIDTESA-N	632.183	3.455	0	1	KGAF	
Cc1ccc([C@@](Nc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)(c2ccccc2)c2ccc(C(N)=O)cc2)cc1	169319554	LOUGJMZUCAWDDL-YEHIPITKSA-N	601.614	3.106	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c1OC(C)=O	169339155	YJESXMZSSZSLSB-KTHCSKACSA-N	876.894	3.255	0	1	KGAF	
O=c1[nH]c(O)cn1Cc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1	169729142	YQOYRMVOFDQXFS-MHZLTWQESA-N	527.662	3.351	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169729313	VMOWTFKEBHEKNC-IJLQJTNDSA-N	842.044	3.066	0	1	KGAF	
N#Cc1ccc(CN(Cc2nc(=O)c3c([nH]2)CCOC3)C(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)s1	208816041	KFHSJMVNDVHQGS-UHFFFAOYSA-N	549.628	3.039	0	1	KGAF	
COc1ccc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@@H]3CO)cc2OC)cc1O	238785381	XFPDUVHKNFKREM-AOLGVVFKSA-N	586.634	3.034	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3cc(CO)cnc3o2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	253635904	HGLNUSNAKTZJGO-DURWSUFXSA-N	683.850	3.105	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c1	299875010	CHYUFMXCNGPGQU-VNSJUHMKSA-N	510.631	3.356	0	1	KGAF	
O=S(=O)(NCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)c1ccc2c(c1)OCCO2	586940982	AVUKOSYEPMTJKV-UHFFFAOYSA-N	508.272	3.474	0	1	KGAF	
CC(C)(C)[C@@]1(c2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284533	HDXMLZKECSMOTK-VAAYFDLKSA-N	613.059	3.491	0	1	KGAF	
CC1=C(CCN2CCC(c3noc4cc(F)ccc34)CC2)C(=O)N2CCC[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@@H]2N1	587293014	JLTFZVWCVVNJCO-CUSFGDIWSA-N	842.874	3.010	0	1	KGAF	
CC(C)(C)OC(=O)N[C@]12CC[C@](C)(C1(C)C)[C@]1(C2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294916	JNKJKUIMKUQUBZ-FAOCEXRLSA-N	683.751	3.128	0	1	KGAF	
COc1ccc2cc(CC[C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc2c1	587306066	HUKXVTCBSGRVFZ-NVGCTPTOSA-N	644.673	3.449	0	1	KGAF	
O=C(CCc1cccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1)OCc1ccccc1	587308111	QGQKJLVAXVFVRR-QHBZTIHNSA-N	684.694	3.313	0	1	KGAF	
Cc1c(OC[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCCC3	587312600	AWQGKMWHRHZMGF-YQTXNCOSSA-N	702.709	3.027	0	1	KGAF	
CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N	587329006	BRNLXDQDRSADKX-FWVWFNHBSA-N	562.573	3.061	0	1	KGAF	
COc1cccc(-c2c(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)cnc3c2oc2ccccc23)c1	587364212	AGXLFEDGGGEYKG-KWNZYCHBSA-N	573.598	3.435	0	1	KGAF	
CCOC(=O)c1cn(C[C@]2(c3ccc(OC)cc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(C(=O)OCC)n1	963239654	XXRHBFQIIWRJTC-AYWVHJORSA-N	558.591	3.336	0	1	KGAF	
CN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1	1772644879	GLFJMSRVQWBTFQ-IYBDPMFKSA-N	570.988	3.120	0	1	KGAF	
C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(CN5CCOCC5)c4)n(C)nc3c2=O)CC1)c1ccccc1	1857654276	OADPKEBCNTYBHU-XMMPIXPASA-N	584.721	3.177	0	1	KGAF	
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)C1CCCC1	1911584507	ZRLPHWQOZNLOMW-NNDBWJOKSA-N	623.747	3.479	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)C[C@@]23C)C[C@]2(O)CC[C@H](OC(C)=O)C(C)(C)[C@@H]12	2356385014	GGJALAPIVOPIAE-ZBCGTRCHSA-N	736.940	3.330	0	1	KGAF	
CC(C)(O)[C@H]1CC[C@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]56C[C@]46CC[C@@]23C)O1	2356389353	SGPRFOYBZDKKIH-PFSSHGDASA-N	636.867	3.290	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H]1C	2356446365	GFKKFJZHIQTYRK-YJUJGUBXSA-N	745.992	3.307	0	1	KGAF	
CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O)[C@@H](O[C@H](C)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O[C@@H]3O[C@H](C)[C@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2OC(=O)[C@H](C)CC)O[C@H]2[C@H](C)O[C@@H](O1)[C@H](O)[C@H]2O	2356515485	QIBUFPKMNKEPMF-PJHWOFBMSA-N	993.191	3.214	0	1	KGAF	
CC(=C[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N1C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@H]1C	2356590648	XLVUGUMDULULQB-AZAHOWTPSA-N	594.547	3.166	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3cccc(F)c34)C[C@H]12	2356621859	SNDWWIJXPJYLSB-LRFMRRQDSA-N	682.756	3.189	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@H]3[C@@H](C)C(=CC(=O)N(C)CCO)CC[C@H]32)[C@]1(C)C(=O)OC	2356694800	JEPIEBDHKJYZEP-SFXXXTIMSA-N	517.663	3.472	0	1	KGAF	
CC(=O)O[C@H]1CC[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]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]4C2(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	2356708896	HFLXUIGHSYNAPZ-RPXLWHHBSA-N	909.120	3.243	0	1	KGAF	
Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)sc(=O)n1Cc1ccc(S(=O)(=O)N(C)C)cc1	61925862	HMJRQDXZINNPCH-UHFFFAOYSA-N	513.563	3.466	0	3	KGAF	
COc1ccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1	73371138	BAESZXNSUXEZBT-HXUWFJFHSA-N	535.626	3.158	0	3	KGAF	
Cc1cc(C)cc(C(=O)OCCN(C)[C@@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)c1	96020479	LLABBFLKCGBOBU-HSZRJFAPSA-N	565.618	3.265	0	3	KGAF	
COc1ccc(S[C@]2(C(=O)N3CCOCC3)CC(=O)N(C(=O)C3CC3)[C@@H]2c2ccc(OC)cc2)cc1	203469922	SWLLHAVBFDGACR-SHQCIBLASA-N	510.612	3.304	0	3	KGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCN1CCOCC1	770431	ZCXYLPXOGXWGKA-UKILVPOCSA-N	562.461	3.405	0	1	KGAF	
N=C(N)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1	26748062	FYNBULMHFONNTQ-VWLOTQADSA-N	527.606	3.395	0	1	KGAF	
CC(C)S(=O)(=O)N1CCC(C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)CC1	27407015	WNWXKXRXXZUWLW-PUUVEUEGSA-N	619.829	3.162	0	1	KGAF	
CC(=O)NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1	27437045	MFSVKNACCTUIEJ-RUZDIDTESA-N	543.112	3.374	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc(F)c(F)cc1N1CCN(CCN2CCOCC2)CC1	27711530	WLMBFUAQPCCEBO-AYWVHJORSA-N	621.770	3.177	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O	28393732	IUIMYSRITOISQV-GXCCDKSUSA-N	660.681	3.460	0	1	KGAF	
NS(=O)(=O)N[C@H]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1	28826021	KKRFFHQRHFLWKT-CWTOASCOSA-N	512.628	3.282	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccn(S(=O)(=O)c4ccc(OC)cc4)c3)C[C@]21C	36221488	MNHJYBMAGFNVCH-KLKKBBNASA-N	601.674	3.454	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N([C@@H](C)C(=O)OC)C(=O)C2(c2ccccc2)c2ccccc2)CC1	44307030	YVSNFTJWRKZTPD-LBNVMWSVSA-N	600.716	3.338	0	1	KGAF	
NC(=O)C[C@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O	49777027	ZWOKPVTWDVTXKJ-BDJCAPCNSA-N	594.580	3.007	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N(C)[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cnn3)CC2)(C(C)C)C1	71281795	MRJZQHBWCLENCQ-WHLIWEHUSA-N	513.605	3.075	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1	82235355	NNLRJUCFTXPYFH-LOSJGSFVSA-N	524.687	3.000	0	1	KGAF	
COC(=O)[C@@H](CCCCNC(=O)CNC(=O)OCc1ccccc1)NC(=O)[C@@H](CCCCNC(=O)CNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	95549797	QFIZAUYTFAEGQO-KKLWWLSJSA-N	804.898	3.365	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1	95703425	WBHGXNPHCZPTGT-OSWQYVSFSA-N	527.618	3.429	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95754122	OWZXPDVXLJNLKX-HFZPWKHCSA-N	645.800	3.274	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1	95810262	APMQHRQBDHMONS-YOSAUDMPSA-N	514.671	3.264	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2	95855186	DREOLLAWVILHHY-LZJCXSABSA-N	599.710	3.405	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccncc2)O3)cc1	95855856	VIFDCVGSJWJUQF-AFKLWXAFSA-N	566.724	3.472	0	1	KGAF	
NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccc(Oc3ncccn3)cc2)C(=O)Nc2cccc(C(=O)O)c2)CC1	103270156	DPPAJPSBFDNXML-JXALWOEJSA-N	517.586	3.398	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccncc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	103281162	MPVUUZXRTUWVRS-YMACDFMISA-N	505.479	3.366	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104334114	ABWNARXHYAMVCP-QPVYNBJUSA-N	625.792	3.115	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CO)C(N)=O	150521508	FYSSZXJJEGDRHG-WDMAOIMXSA-N	911.151	3.394	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@H](N)C[C@@H](C)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	150550377	QOXABLLYGNDOCI-WWUGTMCBSA-N	933.161	3.117	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150554863	RDLLXEJCWOIDDT-AWFVONMRSA-N	908.151	3.229	0	1	KGAF	
NCCCC[C@H](N)C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)cc1	169330901	SNAOCLZEABCIRL-VJGNERBWSA-N	516.642	3.169	0	1	KGAF	
CCCCOC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cc(OC)ccc3OC)[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	169347392	DBVIFHFBKORHML-JDOLJJNWSA-N	887.973	3.443	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2OC)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	169371763	LGXZRUCLKTYXCG-XQFSZKJQSA-N	737.928	3.317	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)C[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	169373328	IYHBTOLHYLMVJH-AIUMKVHFSA-N	715.922	3.036	0	1	KGAF	
COc1cc([C@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@H]2C)OCO4)cc(OC)c1O	195503738	JFEUSPHZFSYOGP-CDAVKZRYSA-N	528.583	3.416	0	1	KGAF	
CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3[C@@]2(CO)C(=O)O)[C@@H]2CC[C@H]([C@H](C)C[C@@H](O)CC(C)C)[C@@]2(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]1O	255264802	SLEHGQSLPGOIIZ-LULXAWNFSA-N	679.892	3.145	0	1	KGAF	
CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1	474602384	BFDSCBNQKZOCJH-GRVQADPTSA-N	528.642	3.086	0	1	KGAF	
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cccc(S(=O)(=O)NCC(N)=O)c4)[nH]c3cc21	586935445	HBTIUYWJHRZZLP-UHFFFAOYSA-N	668.640	3.412	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1	587220799	DPGCJBOLTIYDJF-IXFSTUDKSA-N	629.556	3.397	0	1	KGAF	
CCOC(=O)[C@@H](CC)[C@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291011	XPQFRRMGQPMDEA-MFIBWETESA-N	704.647	3.400	0	1	KGAF	
COc1ccc2c(c1)[C@]1(C(=O)[C@@H](c3ccc(OC)c(OC)c3)O2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961953308	QOPZVKNLVMYMEE-CGIVMIKPSA-N	679.726	3.350	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@](C)(c2nonc2C)N1C(C)=O	963302394	NHVCBSRRGQSZMZ-LNFMTQTQSA-N	679.708	3.445	0	1	KGAF	
CCC(=O)O[C@@H](C)n1nnc(-c2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3)cnn2C)n1	1772590761	UTFQKCKDAOKSGF-SIKLNZKXSA-N	543.632	3.315	0	1	KGAF	
Cc1c(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)sc2c1CN(C(=O)c1ccc(N(C)C)cc1)CC2	1857614786	YHSYPORTTFBEAZ-VWLOTQADSA-N	532.710	3.470	0	1	KGAF	
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@@H](c2ccc(F)c(CC(=O)N(CCO)Cc3ccco3)c2)NC(=O)N1	1857769033	XDRQDASDMMOFJE-AREMUKBSSA-N	546.559	3.125	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@]2(C)CC(=C[C@H](OC(C)=O)[C@H]3C[C@@H](OC(C)=O)C(C)=C1C3(C)C)[C@H](OC(C)=O)C[C@@H]2OC(C)=O	2356333911	XMDHIHGBHFVDPF-HFMDSOSTSA-N	576.639	3.317	0	1	KGAF	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356347668	WOHSNSWFBZIMAT-MHVJTGQUSA-N	846.559	3.342	0	1	KGAF	
C[C@]1(CO)C[C@@H]2CCC[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)C[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]2(C)[C@@]13C	2356364226	QOMZOXYZNFNKAM-WTSLIMSQSA-N	676.888	3.249	0	1	KGAF	
COC[C@@]12CC[C@H](OC)[C@@]34[C@@H](CN(C)CC1)[C@@H]([C@H](OC)[C@@H]23)[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	2356431397	OSOKHVIUAUBKGK-DJRHDHATSA-N	627.819	3.410	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(O)cc([C@H]3c4cc(C=Cc5cc(O)cc(O)c5)ccc4O[C@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@H]1O	2356570894	ZJIBDVBTKQSZQZ-MSQDCCMRSA-N	616.619	3.124	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](O)C[C@@H](O[C@@H]4[C@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(C)=O)[C@]6(C)[C@H](C(C)=O)CC[C@@]76O)C5)C[C@@H]4OC)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@@H]1O	2356672591	QJCQLSCHXQYDCB-PHSMRLMYSA-N	955.145	3.119	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COCC[C@@H]6[C@@H]5C)CO4)[C@@H](O)[C@H]3O)c2c1O	2356772703	GZIMMDUTHKDGCH-BRHCPFFSSA-N	694.774	3.420	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C](NCC)C=C1	2356858622	CEKCLJWMPNLDRR-QDPGVEIFSA-N	509.579	3.485	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2	787874	JXPBAIZLXNLEMU-SQHAQQRYSA-N	534.657	3.431	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12	26152162	LQBLSQUSWJJCSP-DYZDJISQSA-N	557.732	3.242	0	1	KGAF	
Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)Nc2cccc(C(=O)O)c2)c1	28756813	SNCGFOXGVUAVRV-DEOSSOPVSA-N	603.582	3.070	0	1	KGAF	
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCCCCCCCCCC(=O)O)C(=O)O)cc3)cnc2n1	28763812	ORELVHQVZHADOI-HXUWFJFHSA-N	552.636	3.365	0	1	KGAF	
O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(Cl)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088722	JJXLFSXLEHVLEP-VXKWHMMOSA-N	545.042	3.369	0	1	KGAF	
COC(=O)CNC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1	36348637	IFLUFQMDSVMJFD-UHFFFAOYSA-N	519.558	3.412	0	1	KGAF	
Cc1cn([C@H]2C=C[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	42966208	CGOXUXJGSUGKBJ-DPHVCFPTSA-N	555.524	3.266	0	1	KGAF	
CCOc1ccccc1OCCN1CCN(c2cnn(CCN3CCN(c4ccccc4OC)CC3)c(=O)c2Cl)CC1	44358866	IVWSRCOMWSCFQU-UHFFFAOYSA-N	597.160	3.327	0	1	KGAF	
COC(=O)C1=C(OC(=O)/C(=C/c2c(F)cccc2F)c2ccccc2)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC	82185060	QZLTYRJCLFSBKK-CHFZLWSDSA-N	642.604	3.244	0	1	KGAF	
O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3cccc(O)c3)CC2)cnn1-c1cc(F)cc(F)c1	84706320	AVDLDCKDSIRPBY-UHFFFAOYSA-N	546.596	3.190	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@@H](OCCC4=CC(=O)OC4)[C@@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)/C=C(\C)CCO)CC1	85554785	SBZMQFWYHDOLHG-YJBQMGDPSA-N	642.742	3.195	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95568137	CCERUAOHUBIFKB-IPVFLDMMSA-N	621.803	3.327	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95709152	CFOMXGLRUGTVCI-BVFVYWQFSA-N	518.614	3.073	0	1	KGAF	
CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95856569	WFLFJSWGMBRYGM-VXQVSLNISA-N	566.721	3.107	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCCc4ccccc4)O[C@H](CO)[C@@H]2O3)c1	95901563	AJAMEWYBAUQISK-RMBZFECLSA-N	552.649	3.239	0	1	KGAF	
COCCO[C@@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N	98209042	ICCXIDTYQFYPNV-CHDJMSEUSA-N	597.831	3.237	0	1	KGAF	in-vitro
CCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(C(N)=O)cc3)cc2)nc(N2CCOCC2)c1OCC	118176598	RZXNZPRNVLWGHG-UHFFFAOYSA-N	534.573	3.299	0	1	KGAF	
OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc4c(c3)[C@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)c2)[C@@H](O)[C@@H](O)[C@@H]1O	118649634	FICNVOULKMUCLH-PYHGYAPTSA-N	616.619	3.124	0	1	KGAF	
C=CC(=O)Nc1cccc(N2C(=O)[C@H](C)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1	169326914	KWCSAJCODOPDPD-IBGZPJMESA-N	570.654	3.244	0	1	KGAF	
NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)cc1	169330899	SNAOCLZEABCIRL-QKDODKLFSA-N	516.642	3.169	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)O)C2	201002063	JMPROEFTODXVTK-PBXXYNGLSA-N	548.750	3.359	0	1	KGAF	
Cc1ccc(-n2nc([C@@H]3CCCN(S(=O)(=O)C4CC4)C3)cc2NC(=O)c2cnn3cccnc23)cc1	204779130	KHBGODHLUMDHHZ-GOSISDBHSA-N	505.604	3.147	0	1	KGAF	
Cc1nocc1[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O	205747966	XHVDMEMANOFVOM-MEKIYTOJSA-N	541.530	3.467	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CC[C@@H](F)C2)CN1	219005805	ROKBQGWENQLZGS-JMUQELJHSA-N	515.624	3.281	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1	222073279	DGBOOJPBCALTDZ-VWLOTQADSA-N	675.711	3.330	0	1	KGAF	
CO[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@H](C2)[C@H](O)C[C@]2(O)[C@H]3CC[C@@]3(C)[C@H]2[C@@H](OS(=O)(=O)O)[C@H](O)[C@@H]3[C@H](C)CCCC(C)C)[C@H](OC)[C@@H]1O	255247068	NMRPSKYFDVMQGT-YIFFNMNJSA-N	692.909	3.095	0	1	KGAF	
CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Cl)cc1OC(C)C	587285602	SBGCWAKIAWVFEL-NSBDNBHFSA-N	659.084	3.477	0	1	KGAF	
CNc1ccc(Br)c2c1[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1C2=O	587286074	LHNNCIHHWXBYSJ-BCZOYCBDSA-N	732.536	3.188	0	1	KGAF	
O=C1CCc2cc([C@@]3(c4c(F)cccc4F)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc2N1	587288237	BLGDCUZXFPYGFG-JJFXWTLESA-N	703.647	3.003	0	1	KGAF	
Cc1ccc([C@]2(c3c(N)sc4c3CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1F	587292539	YVIBPNTZXKMBQS-XFTLHQHWSA-N	691.730	3.420	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2ccc(F)cc2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292847	DDHXCRVVVDVKOC-ZWQRWEADSA-N	648.611	3.312	0	1	KGAF	
C[C@]1(c2ccc(-n3cnc4ccccc43)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587297854	GZTGXQYBUDVKTF-NVGCTPTOSA-N	652.656	3.150	0	1	KGAF	
CCCOc1c(C)cc(C)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307371	JIXDLMIOKLEOAY-UENLFVFTSA-N	608.640	3.043	0	1	KGAF	
CCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC=C(C)C	587308973	VSBBVKNUFOVZER-ZRNVJYDMSA-N	650.677	3.381	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccccc2-c2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587313285	UUBPSGUHJMUZLD-CUOCVEGISA-N	598.604	3.304	0	1	KGAF	
CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608154	PJTDECHWDPYCAA-OZXSUGGESA-N	511.552	3.453	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12C=C(C)OC(=O)/C2=C\NNc1ccc(Cl)cc1	962046543	RIHAPARUBLEAMV-WRDSUCCRSA-N	630.101	3.188	0	1	KGAF	
Cc1ccccc1-n1c(Cn2cc(CNS(=O)(=O)c3ccc(F)cc3F)nn2)nc2cccc(C)c2c1=O	1857755978	CMLLUYMBYSISFX-UHFFFAOYSA-N	536.564	3.399	0	1	KGAF	
CNCOc1cc(OC)c2c3c1[C@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@@H](c1cc(OC)c(O)c(OC)c1)CO4	2356373200	UJASNWOTOXRZOZ-RJCUCNTNSA-N	536.581	3.365	0	1	KGAF	
Cc1ccccc1C[C@@H]1NC(=O)[C@@H]2C[C@]3([C@]45C[C@@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C1=O	2356390553	GQUIQQXXPZALKW-MAYADEAOSA-N	678.793	3.358	0	1	KGAF	
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	2356428067	WPBKMWSCHJUZTK-TWRYZCAVSA-N	605.688	3.229	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@H](COC(C)=O)[C@H](COC(C)=O)[C@]2(COC(C)=O)[C@H](OC(=O)c3ccoc3)C[C@H]3[C@H](COC(C)=O)[C@@]2(OC3(C)C)[C@@]1(C)O	2356560705	BYBJUXIBJSBJBJ-KBNSQTTGSA-N	722.781	3.182	0	1	KGAF	
C[C@H](CC[C@@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35[C@@H](O)C[C@]12C	2356594258	NGQQUQKNKAAOJS-YQJARHSFSA-N	506.724	3.455	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)[C@H](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	2356606253	IVGIKXCKJRZEBW-SQYMNCLPSA-N	522.723	3.200	0	1	KGAF	
Cc1cc(O)c2c(c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1C)O3)O[C@](C)([C@@H]1OC(=O)C[C@@H]1O)CC2=O	2356764553	PWCVOPRZVQEZQR-VKAOHBMASA-N	566.559	3.149	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356766905	HEDGVSAVGIUCLH-UJLRDIFCSA-N	806.987	3.031	0	1	KGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@@H](OS(=O)(=O)O)[C@]12C	2356833016	IEOSQPSRJLFLLS-JEHDRYQESA-N	659.842	3.052	0	1	KGAF	
CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO	17544801	JTHZTCIWZYJSFM-IQLGONJTSA-N	552.624	3.237	0	3	KGAF	
CCC/C=C/c1ccc(CN2[C@@H](CC(C)C)C(=O)N(Cc3cn(CCOCOC)nn3)CCS2(=O)=O)cc1	72135833	SAFLNTLQHRUQFF-GJTXFRBNSA-N	547.722	3.301	0	3	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@H](Nc2ncnc3nc[nH]c23)[C@H](O)[C@@H]1O	263591305	VCEWFFSOGKSWLL-XHPUKPBHSA-N	575.755	3.170	0	3	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CCOCC2)cc1OC	4044936	IQWVZTNXDPBPGG-FYYLOGMGSA-N	518.408	3.483	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C	27433829	CIABKNUIMXQZSP-NYMACZPPSA-N	612.705	3.060	0	1	KGAF	
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	27875447	AKCZYLVRRRRJPS-KXACYGEYSA-N	610.641	3.247	0	1	KGAF	
Cc1cc(NCCN(C)C)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O	58599075	MXFYEUZYULOCTL-SQKWSBCUSA-N	717.933	3.199	0	1	KGAF	in-vivo
COc1cc(N2CCN(N3CCN(C)CC3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1	72181745	DCQGBFHFVFACQU-UHFFFAOYSA-N	528.661	3.442	0	1	KGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	82165525	LTNMUUMBGPAQEZ-UIFDUCBYSA-N	536.673	3.311	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3ccco3)C2)c1	82214322	DPAVGPMQMBHXEN-BVSLBCMMSA-N	513.591	3.214	0	1	KGAF	
C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2cc(N)ncc2CC(=O)N2CC(CNC)C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1	85594628	LSLAZWUGJOWANB-SUUHNFCASA-N	632.758	3.120	0	1	KGAF	biogenic,in-vitro
CC(C)C/C(=C\CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	95541379	KYBRPVZTHIQEEP-NJGSGMGMSA-N	781.934	3.088	0	1	KGAF	
CN1Cc2ccccc2C[C@H]1C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1Cc2ccccc2CN1C)C(N)=O	95551791	WKMHQWNMPUFEKO-ZSDKEGLESA-N	810.012	3.263	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CCN(C(=O)c2ccncc2)CC1	95665748	HVUDRSWKJOEOFI-XMMPIXPASA-N	502.615	3.432	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95837575	KTRUNVNRJNVDIN-IOKPGSKQSA-N	635.736	3.176	0	1	KGAF	
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O	100424805	NKZVGAIIVIHTCD-UHFFFAOYSA-N	536.657	3.293	0	1	KGAF	
Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CN(C)S(C)(=O)=O)cccc43)=C(O)[C@@H]2C(C)(C)C)ccc1F	101288042	COIWEXXPSBKMNL-XMMPIXPASA-N	563.673	3.286	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1	104344779	KCXVHTRNJXGBKZ-SVBPBHIXSA-N	550.700	3.494	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)CCc4ccc(F)cc4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	105115765	ATTSTXXEYQWJFM-UHFFFAOYSA-N	564.662	3.492	0	1	KGAF	
Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4cn(C)cn4)COC3)c(F)c2)no1	169710388	DURQIALVBWTDJS-GFCCVEGCSA-N	557.945	3.148	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2C[C@]3(OC2(C)C)[C@H](C)C[C@H](O)[C@H](OC(C)=O)[C@@]3(COC(=O)c2ccccn2)[C@@H]1OC(=O)c1ccccc1	238758903	LBABJNNECHAMDZ-SPNPKCGESA-N	595.645	3.282	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@@H](NC(=O)CCc3ccccn3)C(=O)O[C@@]21C	299837864	SEHJYVATTZXWDJ-GOESAQLPSA-N	759.938	3.055	0	1	KGAF	
CC(C)(C)c1nc2c(Br)ncc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2o1	587287531	UVMHHPMCNNAIHV-GMRJPTLJSA-N	699.507	3.233	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OCc4ccccc4)cc2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289432	DQUFOJTUQYJIES-XJSBJYOESA-N	646.620	3.355	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(F)c(Cl)c2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289814	PXZVKTDPZCNXMP-AQFNEEFSSA-N	609.386	3.083	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(I)=COc4ccc(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292750	BKZOBVONLYPSGO-BVNWBABPSA-N	722.868	3.114	0	1	KGAF	
Cc1cnc2c(c1)c([C@@H]1Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)cn2C(=O)OC(C)(C)C	587299746	STULMIBVVVWDOD-QSPQLFMXSA-N	676.675	3.079	0	1	KGAF	
C[C@@]1(c2ccc(Oc3ccc(C(=O)O)cc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308937	UTVQXLLHWMALFT-JLJSDRHTSA-N	672.639	3.302	0	1	KGAF	
CCCCC/C=C/CC[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312343	NJCVVCWEIHFUAB-UAJMBRPQSA-N	570.635	3.181	0	1	KGAF	
Cc1cc(C)c2c(c1)CC(C)(C)C[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312426	OQWHWAHBFIQVBA-RPFRIFMXSA-N	618.679	3.381	0	1	KGAF	
Cc1c(O[C@H](C)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCC3	587315971	PRRQKWJHOQGRBA-JOZPPLDKSA-N	702.709	3.026	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(C(=O)OCC)CC3)nc3ccccn3c1=O)CC2=O	587484424	OZKRDJKIZQLDPO-OAQYLSRUSA-N	506.559	3.338	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587843477	ZSQGAHQNNQJPQX-WNSKOXEYSA-N	541.439	3.252	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CCNc1c(F)cc(Br)cc12	961946210	BYWLCLPSDIFIBQ-QEMZJVQQSA-N	595.469	3.339	0	1	KGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](C)([C@@H](CCC(=O)OC)C(=O)OC)N2C(=O)OC(C)(C)C	962719491	TZJVAMWSPGDFNA-LGIRGXTLSA-N	507.555	3.435	0	1	KGAF	
CCOC(=O)C[C@H](C(=O)c1ccc(C)cc1)[C@@]1(c2ccc(C)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963200617	FJKJXUABDTVQTK-SRKNNELQSA-N	554.647	3.480	0	1	KGAF	
O=C(O)C1=CN(c2ccc(F)cc2)c2cc(Cl)c(F)cc2[C@]12c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963226933	YOYIRVRWRAIEEG-DVBNTOJCSA-N	551.937	3.463	0	1	KGAF	
CCOC(=O)CSc1nnc2c3ccccc3n(C[C@]3(C)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c2n1	963511076	SVVTWGHRVKYTED-QYBDOPJKSA-N	521.599	3.163	0	1	KGAF	
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)N3CCc4c(F)cccc4C3)CN2C1=O	1857742612	XUWHHCMKDGIXMA-OSVPYEGFSA-N	745.871	3.187	0	1	KGAF	
COc1cc(O)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1OC	1911577143	GOOKIJKQRPJROE-VVMVZBAXSA-N	626.650	3.202	0	1	KGAF	
CO[C@@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@@]56O)[C@@]4(C)C[C@@H]3O[C@@]21O	2356571860	GKRZHFATSIESKX-CMGQMZNHSA-N	516.631	3.007	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@H](OC(=O)c2ccoc2)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@@]12COC(C)=O)[C@@H]3O	2356619555	KEFSSCNIGGZESY-WQIBQONLSA-N	632.659	3.214	0	1	KGAF	
CO[C@@H]1CC[C@](C)(OC(C)=O)[C@H]2O[C@@H](C[C@]1(C)O)[C@@H]1C(C)=C[C@H](OC(C)=O)[C@@H](C(C)(C)OC(C)=O)[C@@H]12	2356631389	AHKUMYSJYWDQBH-GAOSXPTCSA-N	510.624	3.107	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@@]6(O)[C@@H]5CC[C@@]4(O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O	2356668219	HZNZWAPQMPCEHW-NFEVPUCUSA-N	664.833	3.135	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H]([C@H](C)CC)NC(=O)c2csc(n2)CNC(=O)[C@H]2N=C1O[C@@H]2C	2356684075	JFWABYMXSVHLEW-GJNYRLFGSA-N	532.692	3.077	0	1	KGAF	
CO[C@@H]1C(=O)O[C@H](C)[C@H](C)C=C(C)C[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2c(Cl)[nH]c3ccccc23)C(=O)N[C@@H]1c1ccc(O[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@H]2C(=O)O)c(Cl)c1	2356714691	HAVFZVFKBRZERX-NNQKEPQZSA-N	891.799	3.251	0	1	KGAF	
CC1=C2[C@H]3OC(=O)[C@H]4CCC[C@@H]([C@H]5[C@H]6[C@H]7CCC[C@H]8C(=O)O[C@@H](C9=C(C)C(=O)O[C@@]96[C@]25OC1=O)[C@@]87C)[C@]43C	2356876216	ZIHVZSAVPWZXPC-SGLJHXATSA-N	520.578	3.180	0	1	KGAF	
COc1ccc(CN2CCC[C@]3(N[C@H](c4ccc(C(F)(F)F)cc4)[C@@H]4C(=O)N(C)C(=O)[C@@H]43)C2=O)cc1	61921197	UNFJMJPZNBGQMN-QTDDQOEGSA-N	501.505	3.151	0	3	KGAF	
Cc1cccc(C)c1-c1ccc(CN2[C@@H](CC(C)C)C(=O)N(Cc3cn(CCO)nn3)CCS2(=O)=O)cc1	66148952	UVXGGJFEGBCHNS-SANMLTNESA-N	539.702	3.143	0	3	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95570470	DTEXLAAZNSIQKQ-KMVLGAPJSA-N	600.694	3.173	0	3	KGAF	
CC(=O)Nc1ccccc1CNC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C	13557211	MAVDIJHEWVTCTC-UHFFFAOYSA-N	532.645	3.033	0	1	KGAF	
O=C(N[C@H]1[C@H]2CC[C@H](C2)[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	14944055	GQCWIZZVARXZGR-QGYYEBCRSA-N	547.516	3.192	0	1	KGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](CN1CC2)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1	14980531	BENLNNHVUOCUNH-KNOQFWTLSA-N	510.587	3.275	0	1	KGAF	
Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN(C)C)[C@H]4C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)c1	15895355	OMYYDNCOXUGSHA-UYBOYBRVSA-N	536.717	3.285	0	1	KGAF	
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	15956238	VEWJVIDJCZGNJZ-IMRHEYAYSA-N	528.650	3.458	0	1	KGAF	biogenic
Nc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1	16052403	XDDOZTWMJWWMBF-KYJUHHDHSA-N	591.759	3.273	0	1	KGAF	in-vitro
Cc1ncc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1	26491414	SRWAUGQKOQDHHG-NRFANRHFSA-N	656.574	3.113	0	1	KGAF	
CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	26653838	XXINXILSGHOMAT-GWMMUDDPSA-N	583.792	3.224	0	1	KGAF	
C[C@@H](n1cnc2cc(NC(=O)C(F)(F)F)c(F)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	29555901	OLDNXYBXTKHJII-WSVYEEACSA-N	526.397	3.055	0	1	KGAF	
CC(C)CNC(=O)[C@H](CCO)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1	34803883	DGZGORIQGMCMGV-BECIOFCFSA-N	683.847	3.166	0	1	KGAF	
CCOC(=O)N1CCN(CCCN2[C@H]3CC[C@@H]2CC(NC(=O)c2cc4ccccc4n(C(C)C)c2=O)C3)CC1	42966411	YFJVXDKQWHEAPD-QILAJZQNSA-N	537.705	3.472	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)NC3CCOCC3)cc(-c3ccccc3)n2)CC1	49746933	CGPOZNBLJYDEKC-SANMLTNESA-N	637.734	3.092	0	1	KGAF	
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@]3(C2)NC(=O)N(CC)C3=O)CC1	84655108	ZGHGFDPBAVAWPZ-AREMUKBSSA-N	526.663	3.054	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C[S@@](=O)CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N	95546201	OZAXHGSXTCHUBZ-GKGKRPGSSA-N	800.036	3.174	0	1	KGAF	
C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(=O)CC1)c1ccc(NS(C)(=O)=O)c(F)c1	95575028	JCMNSQMODCXBBJ-ZDUSSCGKSA-N	516.517	3.200	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95846197	LCIZMKASZLKPBD-VHFRWLAGSA-N	601.747	3.337	0	1	KGAF	
N=C(N)NCCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(O)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O	118686187	AMORVAMTZWXWQL-ILCJSEBQSA-N	568.722	3.176	0	1	KGAF	
CC(C)C[C@@H](C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C	238752159	NZSLQDJARYZBJR-UPFISEFHSA-N	500.684	3.183	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@]4(C)[C@H]5[C@H](O)C[C@@H](C(C)C)[C@]5(C)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	255219558	IIEZTQGGXCNWOJ-MJZHLXNUSA-N	678.904	3.332	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	255222418	KEEQQEKLEZRLDS-ZJYSOYOTSA-N	514.615	3.343	0	1	KGAF	
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	255272784	VEFSVJGWJQPWFS-PEAJJCNLSA-N	806.987	3.031	0	1	KGAF	
CO[C@H]1O[C@@H](OC/C(C)=C/CC[C@](C)(O)[C@H]2CC[C@]3(C)[C@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](OC)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O	255278007	WSHMMKXNPQFVHR-NOCJVWQQSA-N	785.025	3.374	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(F)c(F)c(F)c(F)c2[nH]1	587039422	DSOMNNCMHHABAK-YEGJMSHXSA-N	516.565	3.131	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(Cl)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128676	PNAJSAKUFMDTCL-SYKYGTKKSA-N	872.258	3.359	0	1	KGAF	
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CCCCC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@H]5[C@@H]([C@H](CC[C@H](N)O)c6cnc[nH]6)NC(=O)[C@H]5CO)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]21C	2356368130	IKHNXUXVWOBGSM-ZNDURCEBSA-N	987.286	3.322	0	1	KGAF	
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CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@H]1O	2356523892	JAJHTUPNVRLALX-ZXEGLNKJSA-N	650.850	3.001	0	1	KGAF	
CO[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	2356573832	BHQKQQXWEXIQMI-FJYFZNAYSA-N	506.507	3.027	0	1	KGAF	
COc1cc(C=CC(=O)O[C@@H]2C[C@H]3C[C@H](OC(=O)Cc4cccc(O)c4)C[C@H]2N3C)cc(OC)c1OC	2356603762	IYHVGWKIDIDOTL-CWKRKGSWSA-N	511.571	3.364	0	1	KGAF	
CCCC(=O)O[C@@H]1CC(C)=C[C@@H]2OC(=O)C(C)=C2[C@H](O)[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1OC(C)=O	2356807675	XZZGFTXDMFRZDT-GZHHPLNHSA-N	518.603	3.487	0	1	KGAF	
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]3OS(=O)(=O)O	2356816195	CYUZUFOPGIQGBF-LIFFOCRQSA-N	659.842	3.052	0	1	KGAF	
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CC(C)CCC[C@@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)C3=CC[C@]21C	2356850869	QBGPQXFJYCTUNH-XYGZTRIZSA-N	674.850	3.074	0	1	KGAF	
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COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1	203459016	ASMRPOYAXLLUSJ-ORCNFALBSA-N	584.710	3.220	0	3	KGAF	
CC(C)CCNC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(C)(C)C	27330539	LPZLQXJFQAUMFG-GMQQYTKMSA-N	597.757	3.101	0	1	KGAF	
CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1cccc(OC)c1	27331532	VTIAIZFLWATOKO-RPWUZVMVSA-N	511.619	3.159	0	1	KGAF	
CN(C)CCCN[C@@H]1CC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	28228547	ZHPPDUIKQXCRCG-QROPHJSOSA-N	584.827	3.160	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1	28521526	KWNWKLGACZEGQC-JZRGNDHQSA-N	607.759	3.235	0	1	KGAF	
CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)c(=O)[nH]2)ccc1C	28570868	YYQUTMPTKZCVJC-UHFFFAOYSA-N	619.698	3.321	0	1	KGAF	
CCOC(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1	29128484	AYHXZMHKTXHFLA-FXAWDEMLSA-N	545.065	3.025	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NCCOc2ccccc2CCCNC1=O	36160726	HXQKKWQVXQUWBQ-YIKNKFAXSA-N	561.727	3.236	0	1	KGAF	
CCOC(=O)c1ccc(NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)cc1	42805942	XKCJLNBEKXPHNT-SHQCIBLASA-N	546.624	3.398	0	1	KGAF	
O[C@H](CNCCNC[C@@H](O)COC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2)COC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	49722778	BPAQBOKUVJFZCX-VSGBNLITSA-N	716.740	3.415	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4ccc5[nH]nnc5c4)C3)nc(NCc3ccco3)c2cc1OC	82119232	FGDJYLHEVJSOSC-INIZCTEOSA-N	514.546	3.132	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCc1ccccc1	82213104	PKUUNAZCWQSBTQ-POTDNYQPSA-N	529.678	3.289	0	1	KGAF	
O=C(N[C@@H]1CCN(Cc2ccccc2)C1)[C@@H]1CN(CC2CC2)C[C@@H]1C(=O)NCCc1ccc(Cl)cc1	84729433	UQJBGEOAAMLJGW-KWXIBIRDSA-N	509.094	3.347	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95600622	NMFHWISFZINRTB-XFAGBWLFSA-N	567.108	3.411	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@@H]21	95892719	KUAQBUHJEIVZQC-GRYUFTJMSA-N	521.618	3.196	0	1	KGAF	
Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc(CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)C(C)(C)C)ccc21	150593908	OKHQCLBDLMZWHZ-FIRIVFDPSA-N	733.822	3.329	0	1	KGAF	
CC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)N(C)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1	169710354	BMEDKCZKWCXCCQ-UHFFFAOYSA-N	527.684	3.468	0	1	KGAF	
CC(C)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)O)C1(C(=O)O)CCCC1)C(C)(C)C)N(C)C(=O)CCc1ccccc1	195837865	QVBAWLIGZDPCRJ-FZNKYUAXSA-N	841.060	3.266	0	1	KGAF	investigational
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCCCC=Cc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1	254051314	QXNRQXZINZTUCU-DCWVUDEESA-N	727.840	3.397	0	1	KGAF	
C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)C5=CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57[C@@H](O)C[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O	255201245	BYEVNGZCWMHRBE-ZJJHDADASA-N	618.808	3.042	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@@H]2C1	255262702	RMYFCGTYNZAFBT-MVRINBNTSA-N	808.962	3.211	0	1	KGAF	
CC[C@H](C)Oc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cl	587287414	XGWLKWFRANYEKD-MYWZGUMGSA-N	629.058	3.468	0	1	KGAF	
CCOc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1CN1CCCCC1	587301415	HSYAJBQXSPUJNF-QPBKTWBUSA-N	677.747	3.196	0	1	KGAF	
COc1cccc(-c2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587307536	NDWFRFQMXCGVPY-CBECFOCPSA-N	642.657	3.487	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@](c2ncco2)(c2cc(F)ccc2F)N1	963727964	DYOBVKNFXDMQRM-QONNDPFASA-N	519.504	3.277	0	1	KGAF	
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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O	2356498601	YTPWZBXRZAQHQB-BEGAHALCSA-N	661.844	3.379	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC)Oc2ccc(OC)c(c2)C=CNC1=O	2356593231	BZZQDUJJXJCFBF-PVMQLTBVSA-N	647.817	3.037	0	1	KGAF	
Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)C4CCOCC4)[C@@H](O)[C@@H]3O)cc(C(=O)O)cc2c1O	2356616607	YZMGXBWLTNNXOW-JKGPMOQFSA-N	668.736	3.465	0	1	KGAF	
CC(C)=CC[C@@H]1C[C@](C)(C=CC=C(C)C(=O)NC(=N)NCCCCNC(=N)N)[C@@H](C=C(C)C(=O)NC(=N)NCCCCNC(=N)N)C=C1C	2356634668	JNQRDCZAPQMGAQ-WCABBKOESA-N	680.947	3.188	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4[C@@H](OC(C)=O)[C@@H](O)[C@]4(C)[C@H](C(C)=O)CC[C@@]54O)C3)C[C@@H]2OC)O[C@H](C)[C@@H]1O	2356637399	RQZNXGFLPMTEGN-ROJLXYCQSA-N	694.859	3.213	0	1	KGAF	
O=C(O)[C@@H]1[C@@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1	2356726229	SKGRKNHWSACPGM-AWRSUELCSA-N	755.821	3.479	0	1	KGAF	
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@@H](C4(c5ccccc5O)CCCCC4)C=C[C@@]32C(=O)O)ccc1O	2356779573	AVRNIQRPMIFZEB-KLHQZTOFSA-N	839.895	3.234	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C](NCC)C=C1	2356858618	CEKCLJWMPNLDRR-LXFBAYGMSA-N	509.579	3.485	0	1	KGAF	
CSCC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	72101854	ORUXVPGCSZCDTB-OAQYLSRUSA-N	507.620	3.208	0	3	KGAF	
CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	253621042	UIMNSFHMDZUYPC-AFRDOISBSA-N	573.532	3.329	0	3	KGAF	
CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN4CCOCC4)n(C)c3)n(CCC(C)C)c2)n(C)c1	26261131	PYAKMOUFGHVZRK-UHFFFAOYSA-N	608.744	3.126	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O)O[C@@H]1CCOC1	27438017	PKJPLBXKJRGYRL-GPWANIDNSA-N	558.675	3.497	0	1	KGAF	
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	28232611	NKSWFUKRMNESOJ-DYUFUIGFSA-N	620.747	3.185	0	1	KGAF	
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c1nnc(Cc2ccccc2)o1	28526507	JIACMVDOWPJODV-QPZQYWLJSA-N	693.389	3.417	0	1	KGAF	
CCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1	28817333	LDWLEXMRPVCCOM-FRXPANAUSA-N	630.758	3.114	0	1	KGAF	
COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCc4cccnc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O	29045758	NUHXXJKIOYYSAB-UHFFFAOYSA-N	593.710	3.307	0	1	KGAF	
COc1cc(Nc2nn3c(N[C@H](CO)Cc4ccccc4)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1	29123236	HVKVREKLPAMYHA-IBGZPJMESA-N	502.575	3.482	0	1	KGAF	
CCS(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	29464601	FAQKQMALCLBRHM-DZUOILHNSA-N	661.866	3.214	0	1	KGAF	
COCCOC(=O)N(C)[C@H]1CCC[C@@H]([C@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1	34801723	RMIHUCKIXBQQLS-DPLHUUCSSA-N	534.631	3.367	0	1	KGAF	
Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)CCCN)CC2)c2ccccc12	35242680	BIHPECKMBHQEHU-UHFFFAOYSA-N	508.644	3.409	0	1	KGAF	
C/C(=C(\F)C(=O)N(CC(=O)O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1	40584590	QGKWVCDNPWQVBH-HZHRSRAPSA-N	510.547	3.103	0	1	KGAF	
COc1cc(OC)nc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](OC)C3)sc2C(=O)O)n1	43201709	DTISYFUURJSZEL-MNOVXSKESA-N	571.443	3.283	0	1	KGAF	
CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	49605815	KRZOCBWQKOFXDL-VSGBNLITSA-N	723.179	3.496	0	1	KGAF	
COCCCc1cc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(COC(=O)c3ccccc3)cc2)C2CC2)c(Cl)c[n+]1[O-]	82151284	VPKLIQOMYGJJOL-GDLZYMKVSA-N	607.107	3.405	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	82199547	NDDOMQIHBHQVLI-PTLMECLESA-N	509.647	3.475	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1	82236229	DAGBCRFACBUDFC-KAYWLYCHSA-N	536.673	3.185	0	1	KGAF	
C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC(=N)N)n(C)c5)n(C)c4)n(C)c3)n(C)c2)n(C)c1	95539834	KCTMGFYSTRUBLT-UHFFFAOYSA-N	830.705	3.291	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](CO)C(N)=O	95548624	OKCFBSOEXVCKNI-XTXZDGFMSA-N	861.135	3.492	0	1	KGAF	
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H](CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(Cl)Cl)c1ccccc1	95607793	OCQJJJBHZBRIDH-DNWHXVLLSA-N	791.774	3.007	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95610199	VMOWTFKEBHEKNC-BJDROGHISA-N	842.044	3.066	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@@H]1CN(C)CC1CC1	95661036	JSDMQXJTQZGOQF-CSODHUTKSA-N	507.678	3.111	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O	95782786	LNVPLDSXTNAJPQ-UTSVKBTJSA-N	709.863	3.476	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95818930	JWBUATZCGKEOBS-LZJCXSABSA-N	605.758	3.215	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95846725	VFSMYMRASGBKJL-CKJXQJPGSA-N	530.626	3.205	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)CC1CC1	95847643	OXMRNLOAPCUKTE-XHNVNVPESA-N	501.649	3.049	0	1	KGAF	
C[C@H](NC(=O)C1=C[C@H]2C=C(OP(=O)(O)O)C=C[C@@H]2N1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1	100837629	GXDKFUWJIIWNPR-IETSOEAISA-N	513.274	3.179	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104539807	DGFDCOZCYVLGBE-BJKOFHAPSA-N	571.671	3.431	0	1	KGAF	
COc1ccc(CNc2nc(N3CC[C@H](NC(=O)c4cnccn4)C3)nc3cc(OC)c(OC)cc23)cc1OC	105130274	OTSBIHJYLLDFJG-SFHVURJKSA-N	545.600	3.075	0	1	KGAF	
COc1cccc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1	118807878	XPMOPMQZEWJIKU-UHFFFAOYSA-N	511.590	3.451	0	1	KGAF	
CC(C)(CCO)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12	145727248	PCQRRVUHQZIMLN-FKUBJEGUSA-N	582.500	3.105	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3/C[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(C)=O	169335414	XMDHIHGBHFVDPF-RNZCFESFSA-N	576.639	3.317	0	1	KGAF	
COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(C)=C1C2(C)C	169360845	ZAGVTFRBJISCLW-ALNQWSAGSA-N	857.825	3.240	0	1	KGAF	
CC[C@@H]1/C=C(/C)[C@@H](O)[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	169369821	RYGZCZJNNREQIG-QWNTWVIKSA-N	793.992	3.054	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	194896816	LBODADFUSMWQAZ-AZSWIMQBSA-N	541.497	3.224	0	1	KGAF	
COc1cc(F)cc(C#Cc2c(N)ncnc2N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2N2CCOCC2)c1	219073049	HXFHQQRILOTYKK-INIZCTEOSA-N	549.994	3.111	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O	255221742	JSTDGMUSVYYABL-RSVYNJIISA-N	664.833	3.093	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cnc(Cl)[nH]c-4n3)c2)cc1	586951828	AYYUJQFYUMGNDI-HJWRWDBZSA-N	570.031	3.256	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203689	HDGGCSBKACGTON-FMISHOMQSA-N	546.628	3.288	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cccnc2)(c2csc4ccccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318651	JAHGGURLWRQGJV-OOBHKWOASA-N	655.681	3.449	0	1	KGAF	
CCOc1ccc(-c2nn(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)c(=O)c3ccccc23)cc1OCC	587668547	BSXDNEICAPGYBS-HXUWFJFHSA-N	565.652	3.336	0	1	KGAF	
COc1ccc([C@]2(CC(C)(C)C(=O)O)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1OC	961783376	IKUNGYIAYPQQHI-IYKVEEHISA-N	617.699	3.140	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1cccc(C2OCCO2)c1)C1CCC1	961783398	INGPKHVWUSOCLT-DTKZEWQESA-N	583.685	3.467	0	1	KGAF	
COc1cc2c(cc1OC)[C@@]1([C@@H]3CC[C@@H](C3)[C@@H]1CN1CCN(C)CC1)N(C(=O)c1ccccc1N)CC2	963150655	GKBDBAPYRCWWLI-RAGGFNECSA-N	504.675	3.473	0	1	KGAF	
C[C@@]1(c2nn(-c3ccc(F)cc3F)c(=O)nc2O)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963173592	DXOGKUYSPMBXDU-VBKZILBWSA-N	516.810	3.146	0	1	KGAF	
CCOP(=O)(OCC)[C@H]1C[C@H](Cn2c(=O)n(C(=O)c3cccc(F)c3)c(=O)c3ccccc32)ON1C	1772633959	PWXRVQQTFIZEHB-NQIIRXRSSA-N	519.466	3.219	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2C=CCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](C)N(C)C1=O	1857627700	DBCWMJXIDHBLSB-VPCISXJNSA-N	536.692	3.480	0	1	KGAF	
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CC(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)cc2)c1C	1857633607	YOHFUSCZUWWKBT-UHFFFAOYSA-N	602.651	3.465	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c1	1857765089	REYACJNTTOCQLS-UHFFFAOYSA-N	570.654	3.152	0	1	KGAF	
C[C@@H]([C@H]1CCCCCN1C)[C@H]1C[C@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C	2356380933	WCAHATSIQRKZEP-XXKJJJBRSA-N	591.830	3.232	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@H]2C[C@@H](O)CC3=CC[C@@H]4[C@H](CC[C@]5(C)[C@H]4C[C@H]4O[C@@]6(CC[C@@H](C)CO6)[C@H](C)[C@@H]45)[C@]32C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356621633	KYEPMUXDDWZMLX-BHHNGOIHSA-N	865.023	3.073	0	1	KGAF	
CC(=O)OC[C@@H](C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O	2356632081	FBMPBCOCKACYIL-PQOBCFFGSA-N	682.892	3.348	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)[C@@H]([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)C[C@](C)(C(=O)O)[C@@H]5CC[C@@]43C)[C@H]2C1	2356737131	WUGWTCJZTVXURN-LNVXYSTNSA-N	648.834	3.367	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@H](C)CC)NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC1=O	2356784424	OOLQVJLHQAJVTB-JUWFDMQNSA-N	795.001	3.231	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95775142	KFKIQILHOYPHKH-YYULODDRSA-N	524.618	3.428	0	3	KGAF	
CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	764902	NGCAZOSOVBAUBZ-IRLDBZIGSA-N	524.691	3.027	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1C[C@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	26986368	QWAXKHKRTORLEM-JMJBFJOPSA-N	670.855	3.092	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(CC2=C[C@@H]3C=CS[C@@H]3S2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	26989733	RCVJADBDODGTDD-LUBZPWGASA-N	719.852	3.100	0	1	KGAF	
O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)CN1)[C@H]1CC(=O)N(Cc2ccccc2)C1	29129681	AMAMHDYGHUPWNL-BLEPWVTGSA-N	563.645	3.349	0	1	KGAF	
Cc1ccc([C@H]2c3c4c(c(-c5ccccc5)n3-c3ccccc3N2S(C)(=O)=O)c(=O)n(C)c(=O)n4C)o1	72119981	KTCZUSGININPAB-QHCPKHFHSA-N	516.579	3.465	0	1	KGAF	
COC(=O)c1sccc1S(=O)(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3	73310322	ARSZMSABYRDJJH-CPUMGYLUSA-N	617.654	3.244	0	1	KGAF	
CCC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O	84331992	UQCBETKZZMKPMY-XCAPMEMOSA-N	545.423	3.301	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	95613636	WPCFURQHDKJTAG-IBDCNGAHSA-N	846.035	3.493	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C	95687051	WOWAHTGQMAVLEM-OHUGHZGNSA-N	546.690	3.411	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C	95691725	HCZWFODQKFSZHJ-MHPIHPPYSA-N	508.619	3.005	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC2CC2)O3)cc1	95754837	QXAOQHVOPCCVBV-FYQCMVGJSA-N	529.703	3.287	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C(F)(F)F)c3)cnc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95818359	VYYYHZHRSRPHSY-JKSBSHDWSA-N	581.617	3.042	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1	95859655	ZYJWUVAGQMLIFK-CGQTXMLISA-N	647.772	3.045	0	1	KGAF	
Cc1cc(O)c2c(c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@H]1C)O3)O[C@](C)([C@@H]1OC(=O)C[C@H]1O)CC2=O	145969218	PWCVOPRZVQEZQR-LAGBKBEASA-N	566.559	3.149	0	1	KGAF	
CN1CCN(CCCCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1	168453325	LMRPYSPIPOVVKQ-KAOXLYBCSA-N	515.496	3.360	0	1	KGAF	
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	169299640	NUGKYDROHPXWAX-LAWREARLSA-N	526.611	3.021	0	1	KGAF	
C=CC(=O)OCCC(=O)OC[C@@H]1OC(=O)N(c2ccc(N3CCOCC3)c(F)c2)[C@@H]1c1ccc(OC)cc1	169338403	SWRYSYNSDUXAIZ-JYFHCDHNSA-N	528.533	3.400	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)nc3c2C(=O)N(CC)CC(C)(C)O3)cc1F	205298114	DDCHPIWDIAQBGE-CALCHBBNSA-N	512.586	3.425	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1	222078561	CDXKIMUYPZLAHQ-AREMUKBSSA-N	726.777	3.395	0	1	KGAF	
CO[C@H]1C[C@@H]2[C@@]3(C)C[C@@H](O)[C@@H](O)C(CO)(CO)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@]3(C=C12)CC[C@@](C)(CO)C3	238748564	RPEVUAWUJVIRDH-OPUIQHILSA-N	506.724	3.436	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	253930083	WOVSJGHVUPQNQC-ZHPJMZQKSA-N	807.931	3.156	0	1	KGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](C(=O)O)(c3ccccc3)CC2)C1	253992232	TWXZQXCPTUKUNZ-IVHGUIJPSA-N	503.521	3.201	0	1	KGAF	
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1OC(C)=O	299818486	XOPYFXBZMVTEJF-YSHJIUOYSA-N	656.773	3.244	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4nc(Br)c[nH]c-4n3)cccc12	586944778	ZMBOYPOZSWNFTM-INIZCTEOSA-N	532.468	3.435	0	1	KGAF	
CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3c(O)nc(S)nc3[nH]2)cc1	586948032	FFDBGVKPQQHYGN-UHFFFAOYSA-N	503.562	3.231	0	1	KGAF	
O=S(=O)(c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1)N1CCOCC1	586961143	PXGXFSYAFACVET-NWVWQQAFSA-N	530.672	3.278	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(CNC(=O)[C@@H](C)Oc4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587224298	HWTXMPJHQHEGPT-LJQANCHMSA-N	560.636	3.245	0	1	KGAF	
CC(C)(C)OC(=O)Nc1nccc(Cl)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283589	GZPLGDWODJGPIQ-WOJQIUKDSA-N	673.071	3.033	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cccnc2)(c2cccc(C(F)(F)F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288057	DLSRAXGACTUWBB-BSDUCENWSA-N	667.589	3.254	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@@H](c4ccccc4)Nc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308201	LGUAHDBDDSHNOQ-DROXDFGRSA-N	639.657	3.348	0	1	KGAF	
COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(C)C	587333688	WVUKMNDPKSNMAW-MEALLQBYSA-N	923.964	3.291	0	1	KGAF	
CC(C)CC(=O)N1CCN(c2cc(O)nc(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1	653799931	JPKKUYYWLKNXDR-UHFFFAOYSA-N	577.663	3.008	0	1	KGAF	
COc1cc(Cl)c([C@@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1OC	961786040	NGAOGSMBOSKFLN-DPZBCOQUSA-N	552.027	3.138	0	1	KGAF	
C[C@@]1(Cn2cnc(I)c2I)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963227240	GCPKXRUGFIAPGO-KDOFPFPSSA-N	574.160	3.155	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H](Nc2nc3c(nc2N2CCC(Oc4ccc(F)cc4F)CC2)CCN(C(C)=O)C3)C1	1772577418	FHDHUFKLDXIYOW-PUZFROQSSA-N	515.561	3.213	0	1	KGAF	
C=CC(=O)N1CC(N(C)CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1	1772597342	FJKSLOFTCKXLSC-UHFFFAOYSA-N	547.443	3.153	0	1	KGAF	
O=C(Nc1cn(CCN[C@@H]2CCOC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772624174	WFYJGVYCYJOACU-OAHLLOKOSA-N	517.924	3.478	0	1	KGAF	
CC(=S)NCCCC[C@@H]1NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)CCCCCCC(=O)NCCCC[C@@H](C(N)=O)NC1=O	1772637714	ZTIGWNUKJZSQFN-QKDODKLFSA-N	672.918	3.131	0	1	KGAF	
Cc1cc(Nc2nn(C3CC3)c3cnc(S(=O)(=O)N4CCC(OC(=O)CN(C)C)CC4)cc23)ccc1F	1911571679	NUZSKZZSIMJEHT-UHFFFAOYSA-N	530.626	3.215	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c([C@@H](Cc3cccc(O)c3)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C	2356315330	NYFZZBLEDRKHMD-WIOPSUGQSA-N	602.640	3.443	0	1	KGAF	
C[C@@H]1CC[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]2[C@@H]1C	2356345879	CNLHARKNOPEQIC-XGWMPQEISA-N	634.851	3.320	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H]2C=C3[C@@H]4CC(=O)O[C@H](C5=C[C@H](O)OC5=O)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C	2356513125	SRKFIGKYKHKVIX-IWEQUBNMSA-N	584.662	3.365	0	1	KGAF	
O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@@H](O)[C@@](CO)(CC1=Cc2ccccc2CC1)O3	2356649310	IYUWAOFWKNLUGD-BAAXXLTASA-N	544.556	3.438	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC)[C@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356661233	UMSTZRFDOWEQFS-ZKMDBATOSA-N	647.817	3.037	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H]([C@@H](C)CC)NC(=O)c2csc(n2)CNC(=O)[C@H]2N=C1O[C@@H]2C	2356684080	JFWABYMXSVHLEW-VNEORNQUSA-N	532.692	3.077	0	1	KGAF	
CCOC(=O)C1=CC(=C2C[C@@H](c3ccc4c(c3)=CCN=4)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@@H]([C@@](C)(O)C1CCCC1)C3	2356852980	QVDRFKQQBLQHSO-IPKIGKEHSA-N	657.760	3.194	0	1	KGAF	
C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	61948534	LTIGQXAZCWNCKZ-ULELODLJSA-N	510.606	3.410	0	3	KGAF	
CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CC(C)(C)CC=C3N(Cc3ccco3)C2=O)CC1	95599372	QHJLBTYJNXEADO-XHCCPWGMSA-N	515.607	3.182	0	3	KGAF	
CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1CCc1ccccc1	95599503	JUAMCALTAFTRDV-SXOMAYOGSA-N	538.733	3.392	0	3	KGAF	
CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCC1=CCCCC1	199201203	JKGUEUHKGDXTPJ-VWLOTQADSA-N	514.711	3.241	0	3	KGAF	
COC(=O)c1ccc2oc(C(=O)[C@@H](Cc3ccccc3)NC(=O)Cn3c(-c4cccc(OC)c4)ncc(N)c3=O)nc2c1	2002838	JBVRJKUPBUZDDJ-XMMPIXPASA-N	581.585	3.039	0	1	KGAF	
COc1ccccc1CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1	4500091	RMZFBQCNGXIWOD-UIOOFZCWSA-N	515.610	3.270	0	1	KGAF	
O=C1CCc2cc(S(=O)(=O)N[C@@H](C(=O)N3CCN(C4CCCCC4)CC3)c3ccccc3)ccc2N1	20285170	PALIJJSFOGDBFJ-AREMUKBSSA-N	510.660	3.068	0	1	KGAF	
CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cc(F)ccc4F)cc3)CC2)ccc1O	26742384	DUPYGVGICIIQTC-NDEPHWFRSA-N	667.757	3.088	0	1	KGAF	
COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(S(=O)(=O)c3ccccc3)CCCN(C)C2)C(=O)O)cc1	27991295	FKEVPOLPQDCFDG-ABYGYWHVSA-N	536.650	3.412	0	1	KGAF	
CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C	28459494	GIAFMJHKTOLTOT-ORYDTNQXSA-N	753.938	3.155	0	1	KGAF	
CC(C)C[C@H](C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(N)=O)C(C)C	28461843	VOSUPDOPDSAAPZ-BAVZPMSTSA-N	582.742	3.068	0	1	KGAF	
CC(=O)OC(OC(C)=O)c1cc(C(C)(C)C)cc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2	42891187	KWZUYCXCMSYPSK-XSNSOMTDSA-N	578.511	3.455	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5CN(C)C[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1	72170929	AMYXVFWDEIREQS-XSBVVTFOSA-N	576.602	3.153	0	1	KGAF	
O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1	72317665	NEOLZYSSQSPIKF-LPHOPBHVSA-N	548.499	3.414	0	1	KGAF	
CC(=O)N(CC(=O)N(CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N(CC(=O)N(CC(=O)N(C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)Cc1ccccc1	95539738	MMBKKUMPIYXYCO-LQFQNGICSA-N	782.040	3.374	0	1	KGAF	
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2n2cc(Cn3cc(I)c(=O)[nH]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1	95550554	NKMNFFRSQATFHI-CPCREDONSA-N	815.625	3.486	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95820090	JWBUATZCGKEOBS-UDCNLSRBSA-N	605.758	3.215	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O	95834027	AVDIPSCKDLNPDL-YDIMBITNSA-N	501.649	3.049	0	1	KGAF	
CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1	95889458	RMESLOKDPTXCEQ-YFVAEKQCSA-N	505.493	3.474	0	1	KGAF	
CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@H]21	95892346	FVXBGMBMLZPPSG-OZOXKJRCSA-N	559.538	3.076	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1N(C(=O)[C@@H](NC(=O)Nc2ccc(OC)cc2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939199	HGXGOJFSZDYBHJ-CMYDWJSCSA-N	631.774	3.360	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	104530837	VIRZRVSAZKOJRF-QYKNHPLBSA-N	540.657	3.232	0	1	KGAF	
O=C(OCCOCCN1CCNCC1)[C@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	104949231	RITCIOPDYJQLAZ-HXUWFJFHSA-N	578.510	3.449	0	1	KGAF	
Cc1c(N2CCN[C@H](Cc3ccccc3)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	116978909	BZYQIIDAOPPFJY-YWEHKCAJSA-N	545.634	3.366	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@@H](C)O)C(=O)N[C@@H](C(N)=O)c1ccccc1	150542377	LJQIDSWXFVNOMW-CQCKQGTNSA-N	894.124	3.359	0	1	KGAF	
CCCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169313967	RFULJPRIWCXNQC-YODRXFEQSA-N	844.992	3.388	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccs1	169319385	GRQGOTDUULJPEJ-YQUBLIKKSA-N	804.020	3.283	0	1	KGAF	
CNc1nc(Nc2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)cc2OC)ncc1Br	169705051	BQHHACMKNOBUKJ-UHFFFAOYSA-N	503.323	3.353	0	1	KGAF	
CO[C@@H]1[C@@H](F)CN(C(=O)Cn2cc(C(C)=O)c3ccc(C(=O)O)cc32)[C@@H]1C(=O)NCc1cccc(Cl)c1F	205054615	TWUOTKZEKPTGSH-WDJPJFJCSA-N	547.942	3.215	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@H](O)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O	238767747	DGKSWZQFOOEAIH-RPABTWNFSA-N	610.656	3.002	0	1	KGAF	
COCCOCO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C	253635941	VEPRTCLPNWCXAQ-UOEVPUDYSA-N	581.710	3.441	0	1	KGAF	
C[C@H](Cc1ccc2c(c1)OCO2)CN1C[C@@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)[C@@H]2CCCC[C@H]2C1	253776825	BVQMTPGDMYCMMB-BIGMCNFVSA-N	534.701	3.380	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@]3(C)CC[C@](C(C)(C)O)(OC[C@@]24CC[C@@]25C[C@@]26CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]6CC[C@H]5[C@]14C)O3	255272515	UZSZTNKGIQMEOL-QGODIXMOSA-N	720.897	3.380	0	1	KGAF	
CCN1C[C@]2(COC(=O)c3ccccc3OC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](OC)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@H]6OC	255280437	XHJDCLXGXWJUHK-DNZCMCMLSA-N	555.712	3.405	0	1	KGAF	
Cn1cnc2cc(-c3ccc([C@H]4CC[C@H](N5CCOCC5)CC4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O	261089885	DJAWSBWFFZYDFN-SSPYTLHUSA-N	503.647	3.173	0	1	KGAF	
COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3CC(=O)c2ccccc2)CC1	299867595	YISATXZWWMUIIL-UHFFFAOYSA-N	535.622	3.123	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(N)c(N)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586908870	KAVGWXMRVOKLHJ-DMDQPNBXSA-N	566.699	3.125	0	1	KGAF	
CSc1ccc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1	587127260	UZHXGFFWTPEZSY-QBCKSJLUSA-N	883.907	3.427	0	1	KGAF	
COc1cccc([C@]2(c3cc(I)ccc3NC(C)=O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587291696	AVEKUSHNJUJXMK-QPBKTWBUSA-N	811.578	3.411	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1O2	587302474	NZECEQNLKHFQSK-UKVIEMAISA-N	733.767	3.344	0	1	KGAF	
Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3CCC(C(N)=O)CC3)nc12	587591467	VRKMCWVUWHIRJD-SQJMNOBHSA-N	526.549	3.113	0	1	KGAF	
CN(CCCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C)C(=O)CCCc1cn[nH]c1	618017230	HTVBKYOMRKTEIQ-DEOSSOPVSA-N	511.667	3.062	0	1	KGAF	
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1[C@@]31c3c(ccc(OC)c3OC)C[C@H](C)N1C)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@H]1O	962557500	AESVSQGUKVVZBQ-GSTSCQHVSA-N	979.086	3.093	0	1	KGAF	
CCN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1	1772576444	XFVZTQBKTBZAMP-IYBDPMFKSA-N	600.030	3.092	0	1	KGAF	
CO[C@H](C)CN1C(=O)c2c3c(c(O)c(=O)n2[C@]12CC[C@@H]1C[C@@H]12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772612864	DBVDNZRKBVBRKB-WNLMGSDDSA-N	515.969	3.118	0	1	KGAF	
COc1ccc(Cn2cc(CCC(=O)N=c3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)n[nH]3)nn2)cc1OC	1857549032	XADHNQXCNDZIKP-UHFFFAOYSA-N	642.746	3.120	0	1	KGAF	
CC[C@H](C)N(CO)C(=O)Cc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc3n[nH]cc3c2)ccc1F	1857641593	KCDLIYDAJLKGCZ-LFPIHBKWSA-N	508.554	3.088	0	1	KGAF	
Cc1ccc2c(c1)C(=O)C(=O)N2CCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	1857775114	LXJJTSYXMUVMRE-UHFFFAOYSA-N	532.572	3.224	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)C=C[C@]2(C)O)[C@]2(C)CC[C@]3(COC(=O)C3)O[C@]12C	2356385071	HMJFDWMBGFELMO-CKQHZHOLSA-N	570.635	3.293	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O)[C@@H]1[C@@H](C(=O)O)C=C[C@H]1c1cc[nH]c(=N)c1	2356447361	PJPXQGSKZGSJNW-BYYNPQCWSA-N	679.767	3.484	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@H](CC(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)[C@H](OC(C)=O)C1=C3[C@H](O)C(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@H]12	2356575857	DKCVSLKDJKIYEB-MNWJZGASSA-N	642.698	3.300	0	1	KGAF	
CC(=O)CCCC[C@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C)C(C)C	2356609342	WPASHCDGVMUZKC-KKCFBMQHSA-N	743.003	3.281	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](C(C)=O)CC[C@@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@@H]1O	2356613816	YYCTZBHRECJQGA-QGNPMKSVSA-N	796.992	3.177	0	1	KGAF	
CC(=O)O[C@@H]1C=C2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@]1(O)COC(=O)CC(C)C	2356633132	YPWCGDRLINNRAD-YFVWJHKLSA-N	524.607	3.214	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@H]3N(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@H](OC(=O)NCc4ccccc4F)[C@@]3(O)C2)cc1	95567669	QPWHJTMIAGTLLH-BEYSDYMESA-N	636.699	3.156	0	3	KGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC	4208201	RSBIZTVIZXSUMD-XJABCFGWSA-N	501.967	3.195	0	1	KGAF	
COC(=O)C[C@@H]1c2nc(NS(=O)(=O)c3ccc(C)cc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	8263681	JCQLNBUVPIQMKG-LUDSIQSGSA-N	508.662	3.231	0	1	KGAF	biogenic
CCC1=C(C(N)=O)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1	14294862	YCUQRVLXIFFFNB-VWLOTQADSA-N	583.636	3.487	0	1	KGAF	in-vivo
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C(=N)N)cc1)C(=O)c1nc2ccccc2s1	14954544	ZPJOWKKJECJXID-NXCFDTQHSA-N	582.730	3.312	0	1	KGAF	
C/C(=C\c1csc(C)n1)[C@@H]1C[C@H](O)[C@@H](O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	26834026	DKQJLZSTNWVSBB-LZXFBEBJSA-N	511.681	3.042	0	1	KGAF	
CCN(CC)C[C@H]1CCCC(=O)OC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1	27203251	MBXIQNNQZWUDGS-TWAXBAAASA-N	702.890	3.404	0	1	KGAF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N[C@@H](CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O	27302421	SYDKUXARUOQYRZ-CHQNGUEUSA-N	630.767	3.026	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CCN)CC3)nc(-c3ccccc3)n2)CC1	49679494	UXERYSPRDLKTFO-SANMLTNESA-N	637.782	3.143	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N(C)C3CCN(C)CC3)cc(-c3ccccc3)n2)CC1	49766786	RAOFKNNXPSVYPH-NDEPHWFRSA-N	664.804	3.349	0	1	KGAF	
CC(=O)NCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1	72175047	BMQOLTKSGXBCPY-YADHBBJMSA-N	519.473	3.255	0	1	KGAF	
Cc1cccc(NC(=O)N[C@H]2C(=O)N(CCC(C)C)c3ccccc3N(CCN3CCOCC3)C2=O)c1	72176092	DIQKQJAUAHLTTO-VWLOTQADSA-N	507.635	3.243	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95836225	LPGYQMOCGVTLEG-CJYOKPGZSA-N	647.772	3.045	0	1	KGAF	
CN(C)S(=O)(=O)N1CCC[C@H]1COc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O	96905646	LAKGFLWSRNDTLD-AWEZNQCLSA-N	580.395	3.062	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2	104370981	UJYWMIKBDGKEOK-JPZGVGIDSA-N	560.695	3.188	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	104390223	YNYUQFNKXQZRBY-SXOMAYOGSA-N	635.872	3.389	0	1	KGAF	
CCN(CC)CCCNc1nc(N2CCN(CCNC(=O)Cc3cc(OC)ccc3OC)CC2)nc2cc(OC)c(OC)cc12	105126618	CALTUNSVUDIDOX-UHFFFAOYSA-N	623.799	3.289	0	1	KGAF	
CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(OC)c(OC)c1)CC3	105228164	CEEAQCQUZXTDNH-LJQANCHMSA-N	551.644	3.161	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)O	138231416	TWWZUCMYONWXDC-XWGVYQGASA-N	555.628	3.096	0	1	KGAF	
NS(=O)(=O)NCc1nnc([C@@H](c2nc3ccc(-c4ccccc4)cc3s2)S(=O)(=O)CCC(F)(F)F)o1	149526337	FSUNAHQRORLLSK-KRWDZBQOSA-N	561.589	3.096	0	1	KGAF	
CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1C(=O)Nc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1C(=O)Nc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C	150593699	COZZKJDIVSTLBM-OYEZVYLDSA-N	852.986	3.157	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21	165595812	LGCUWBSEZDUBSH-SVBPBHIXSA-N	650.839	3.391	0	1	KGAF	
CCOCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	169305197	GMTAZIDCGCRSHZ-CYNDTETISA-N	525.646	3.050	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169713220	JLEIRHCPAYNNLA-QNVNOACFSA-N	874.097	3.430	0	1	KGAF	
O=C1[C@@H]2[C@H]([C@H]3C=C[C@H]2[C@H]2C[C@H]23)S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	195297737	VLSLCAFEPIBHBX-CDXCJDFSSA-N	509.594	3.216	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O	201378047	DCCDKFSIGJHIIF-JSBSXNFBSA-N	550.744	3.343	0	1	KGAF	
C[C@@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1CC(C)(C)O	219201535	KOOSKJVCROTXBQ-LJQANCHMSA-N	518.666	3.254	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1	253916205	RSWCRIZKTCXEMI-GDGSDMEJSA-N	662.784	3.445	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(=O)c2ccccc2)[C@@H]1OC(C)=O	255218947	HXUOSHVQEFQFEB-DHZOEIFSSA-N	814.834	3.459	0	1	KGAF	
CC[C@@H](C)C(=O)Nc1ccccc1C(=O)OC[C@]12CC[C@H](OC)[C@]34[C@H](N(CC)C1)[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC	255271324	UGBGCBBEWZXOQZ-GJBWAZTPSA-N	670.844	3.120	0	1	KGAF	
CO[C@@H](C[C@@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C\C=C\C(C)=C(/C)[N+](=O)[O-])[C@]1(O)[C@@H](C)C(=O)N(C)[C@]12C(=O)O[C@@H]2C	299826582	NSTDWVVCICGULY-ZALZRNDGSA-N	687.831	3.157	0	1	KGAF	
CC(C)[C@@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281491	HEEXUMCKJCJSHR-YQEJNGIQSA-N	643.483	3.210	0	1	KGAF	
Cc1ccc(S(=O)(=O)n2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3ccccc32)cc1	587318480	HPTDNXJWIAVCDJ-FBYUKEOBSA-N	715.733	3.137	0	1	KGAF	
COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)cc1	587534275	YMCKDIDZGUGVGS-ZXWHYNIOSA-N	602.636	3.047	0	1	KGAF	
CCOC(=O)CC[C@]1(c2cc(OC)c(OC)c(OC)c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963668071	QVTUIBRNADJVJB-YGIZDMHFSA-N	606.672	3.413	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@]2(COc3c(Br)cccc3C2)N1	963707470	YRBGMPMPZXTLSQ-VMODYCNZSA-N	537.410	3.312	0	1	KGAF	
O=C1CC[C@@H](CNCCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)O1	1772649730	VVENHGCKMTXBOF-HNNXBMFYSA-N	545.934	3.395	0	1	KGAF	
CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)CCc1cc(OC)c(OC)c(OC)c1	1857574490	IDPCPGDJSRFVGM-UHFFFAOYSA-N	621.695	3.086	0	1	KGAF	
C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4ccc(-c5nnc(S)o5)cc4)cn1c23	1857579050	QLNAZVUWTCIXOB-CQSZACIVSA-N	536.589	3.437	0	1	KGAF	
CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)O[C@H](C(=O)NCCc1ccccc1)c1no[n+]([O-])c1C)O2	1857634383	SVPMFEXNECJKKQ-LITSAYRRSA-N	551.596	3.194	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)[C@H](C)OC(=O)[C@H]([C@H](C)CC)OC(=O)C(C)(C)[C@@H](O)[C@@H](Cc2ccccc2)OC1=O	2356613785	YKDMUTBDGVXFCK-JQWBSCMGSA-N	712.793	3.462	0	1	KGAF	
COc1ccc(CN2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1	2356745097	DQGWYEUEMBFIPM-JPPUBGEISA-N	506.562	3.340	0	1	KGAF	
CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	789523	NJORNUQFNUYVJL-DQEYMECFSA-N	538.689	3.473	0	1	KGAF	
COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCCCN4CCCC4=O)cc32)cc1	4326167	MXYOIYHBFZIEDK-HHHXNRCGSA-N	548.684	3.432	0	1	KGAF	
CN(CCCC1CCNCC1)C(=O)c1ccc2c(c1)CN(CCc1ccccc1)C(=O)[C@@H](CC(=O)O)N2	13760501	UHHDYMXTEYGGTM-AREMUKBSSA-N	506.647	3.379	0	1	KGAF	
NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCCCC1)C(=O)NCCCc1cccc2ccccc12	26663353	AYRBFDFQLSQIBI-DGPALRBDSA-N	708.749	3.079	0	1	KGAF	
CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(F)cc1	28827255	ZHHZSKBELFZJRW-IFMALSPDSA-N	511.660	3.205	0	1	KGAF	
CC(C)C[C@H](NC(=O)N(C(C)C)C(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O	29207365	VHLPCXDLHMTBIK-XZOQPEGZSA-N	515.655	3.029	0	1	KGAF	
C[C@@H](n1cnc2cc(-c3ccc(C(N)=O)cc3)sc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	29484693	MQFRORZXSHIHCX-DLUDVSRJSA-N	522.537	3.243	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3ccco3)C2)c1	82214334	NBUXLRIFYBZFJX-RPBOFIJWSA-N	508.571	3.464	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1	82236036	TXTSLEOSTUIJBX-IZZNHLLZSA-N	520.674	3.398	0	1	KGAF	
CCCCC[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)[C@@H](C)CC	83923141	CRIAYTZRPXXKCY-FHAPKPIYSA-N	534.606	3.090	0	1	KGAF	in-vitro
C=CC1=C(C)[C@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O	86041566	GVQYIMKPSDOTAH-RUAOOFDTSA-N	716.744	3.149	0	1	KGAF	endogenous,in-man
CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1	95889461	RMESLOKDPTXCEQ-FBBABVLZSA-N	505.493	3.474	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1	104610247	ZXVGCKYCKWNFKJ-DMACCFLHSA-N	570.683	3.444	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4cc5cccc(OC)c5o4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	105127068	NQKHUFLNDKLDRJ-UHFFFAOYSA-N	633.750	3.088	0	1	KGAF	
CC(CO)(CO)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCC(F)(F)CC1	117297797	LAWWSEJPCLHUAA-BKFWDETESA-N	521.649	3.141	0	1	KGAF	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)NCc2ccccc2)C(C)C)ccc1OC	145107392	UDMZGCMQGGYIFH-BJKOFHAPSA-N	512.651	3.049	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@H]2CCCNC(=O)OCc2ccccc2)cc1	164272120	PQRVYXACDOAYKR-LXANVCGNSA-N	703.793	3.372	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCNC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O	169295908	CPIRAZORWWCUAS-XXOXTCKCSA-N	849.157	3.378	0	1	KGAF	
CO[C@@H]1[C@H](O[C@H]2[C@H](OC)CO[C@@H](O[C@H]3C[C@H]4CC(=O)[C@@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/c5ccccc5)OC(=O)C[C@H](O4)[C@@H]3C)[C@@H]2OC)O[C@@H](C)[C@@H](O)[C@H]1OC	169360055	QEMKXZSVWOENLZ-BSVBMDBTSA-N	806.943	3.200	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169713222	JLEIRHCPAYNNLA-GYGRAYMESA-N	874.097	3.430	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C\C(N)=O)c1)NC(=O)OC(C)(C)C	210640591	KBSPPLPYKGTQNC-GGPCEYCGSA-N	610.664	3.375	0	1	KGAF	
O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)c2ccccc2O)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1	238767115	SBSXTICCNYYAOX-CXIBEGASSA-N	630.602	3.363	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NC2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	253697335	AMZUOOFZJVSMIS-CCJRJVIQSA-N	803.088	3.117	0	1	KGAF	
CN(C)CCNC(=O)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(=N)O)c3ccccc23)c1	473153262	AZUKINZCODLQRH-VGSWGCGISA-N	590.031	3.327	0	1	KGAF	
CCOC(=O)CC[C@@]1(CCC(=O)c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281343	DWGWHPQFNNZULG-APFQIPFXSA-N	757.583	3.404	0	1	KGAF	
O=C(O)c1cc(C(=O)O)c2c(n1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)c1cc(C(=O)O)[nH]c1-2	587343137	AFEKFUZHJKHHPM-PIIWDFAUSA-N	558.430	3.467	0	1	KGAF	
CCOC(=O)CCOCCCOCCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1	587568474	MDFVZLORLNULNB-UHFFFAOYSA-N	505.593	3.291	0	1	KGAF	
Cc1cc(=O)oc2c(-c3nn(-c4ccc(C(N)=O)cc4)cc3C=O)c(O)c(-c3nn(-c4ccc(C(N)=O)cc4)cc3C=O)cc12	653782740	MGOLRMUYACMJFR-UHFFFAOYSA-N	602.563	3.335	0	1	KGAF	
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@H](c2ccc(F)c(C(=O)NCCc3ccccn3)c2)NC(=O)N1	653829456	IGPLDYDCTCCRIM-DEOSSOPVSA-N	513.533	3.336	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@@H](CO)CCn1cnc2c(O)nc(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1	1772607390	HJIIWFJHTVYLFN-RGOBMUIQSA-N	570.543	3.038	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCCCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O	1772614038	WVZMBSNUCXWYKH-VJBMBRPKSA-N	505.103	3.491	0	1	KGAF	
CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN(CC)CC)C(=O)N[C@@H](CO)C(=O)OC	1772633552	YUNDLGQJZQUDNB-LTLCPEALSA-N	809.062	3.398	0	1	KGAF	
O=C(NC[C@H](O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)C4CC4)c3)cc1CC2	1772640666	RQTNBTMMWRUTFF-QFIPXVFZSA-N	517.557	3.330	0	1	KGAF	
CC(C)C[C@H]1NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1772657163	CLSFYQHIABHVHP-SXOMAYOGSA-N	548.728	3.289	0	1	KGAF	
CO[C@]12O[C@H]3C[C@@]4(C)C(=C[C@H]3O[C@@H](O[C@H](C)[C@H]1O)[C@@H]2O)CC[C@@H]1[C@@H]4CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O	1857623601	MPNWICWZBYJUOX-XOYGJHRESA-N	558.668	3.004	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@H](C)NC(=O)c3nc(C)c(C)nc3C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	1857633781	ZPWUTNMTVDDBDB-KIIJSLDRSA-N	633.654	3.494	0	1	KGAF	
CC[C@@H](C=C[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C	2356285623	ATYJTMHKKALSMT-UXUABTJYSA-N	736.984	3.449	0	1	KGAF	
CO[C@]12C(=O)N(C)C(=O)[C@]1(OC)N1c3cc(Cl)ccc3C(=O)[C@]1(OC)c1[nH]c3cc(Cl)ccc3c12	2356341736	VOMZAPFEWUIGRR-WXFUMESZSA-N	516.337	3.173	0	1	KGAF	
Cc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@]4([C@]56C[C@@H]7C(=O)N[C@H](Cc8ccccc8)C(=O)N7[C@@H]5Nc5ccccc56)c5ccccc5N[C@@H]4N3C2=O)cc1	2356388276	YQBJONUKEOFHQQ-LABJLEHFSA-N	678.793	3.358	0	1	KGAF	
CCC(=O)O[C@@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]2(COC(C)=O)[C@@H]1OC(=O)[C@@H](C)CC)[C@H]3OC(C)=O	2356396486	MCSIQHLKEFDAHF-NKVVITJVSA-N	636.691	3.288	0	1	KGAF	
CC(=O)OC[C@]12CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@@H](O)[C@@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@H](C(C)(C)O)O1	2356453815	MTUVNDNQOWCQSL-UJDVRUNJSA-N	722.913	3.014	0	1	KGAF	
CCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@@H]1C	2356785011	RBOUIDZVBXQNSJ-GNCUPBPHSA-N	630.827	3.335	0	1	KGAF	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccco2)cc1	933754	GNGWUKPXOSHQRE-FQEVSTJZSA-N	508.593	3.267	0	3	KGAF	
CN1CCN(CCNC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1	20575566	UESMBZOPRWELTR-UHFFFAOYSA-N	514.646	3.103	0	1	KGAF	
COc1ccccc1OCCN1CCN(c2ccc(=O)n(CCCCN3CCN(c4ccccc4OC)CC3)n2)CC1	26260047	BMDUFJCFZKSOPF-UHFFFAOYSA-N	576.742	3.064	0	1	KGAF	
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)CCc4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	27433617	PCNFZCCMPWCVOO-RBROIOBNSA-N	676.759	3.266	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccncc4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1	28864935	AAZFXWCXOWZWBC-ONEGZZNKSA-N	581.677	3.496	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1	36216330	VCTWEJIUVCJXEY-RTOKGZNSSA-N	613.759	3.262	0	1	KGAF	in-vivo
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCP(=O)(OC)OC)NC(=O)[C@H]2CCCCN2CC1=O	38377730	KKKZOWKRDNZOQP-LAPNNGEVSA-N	689.791	3.226	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(O[C@H](CC)C(=O)N(CC)CC)cc(-c3ccccc3)n2)CC1	42923884	UOFMHHLNQSQNBM-RPLLCQBOSA-N	625.723	3.038	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](C(=O)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1)c1ccccc1	72107022	UIEYDBCHOMTMRI-SMIHKQSGSA-N	524.618	3.095	0	1	KGAF	
CN1CCC[C@H]1COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82086123	KKYDWHPKYAQMEZ-RBBKRZOGSA-N	507.543	3.023	0	1	KGAF	
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCOCC4)c4ccc(Cl)c(F)c4)CC3)c21	95575797	PSNRYUGYGZTZSY-ZWDAVXSWSA-N	518.033	3.011	0	1	KGAF	
CO[C@H]1[C@@H](CNCCCCCCCCCCNC[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC)O[C@@H]2OC(C)(C)O[C@H]12	98084772	ZDGLTVNXOZSGQN-BZSGROKUSA-N	544.730	3.069	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)OCc1ccccc1	100379014	VSLIGPCKTAQATB-KAXXXCGQSA-N	628.767	3.019	0	1	KGAF	
CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@H]2CCCC[C@H]21	100425193	QTDPGMAKDPBABE-DOTOQJQBSA-N	524.665	3.220	0	1	KGAF	
COc1cc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc(OC)c1	104480876	BXVWKLPYBQIQPR-URLMMPGGSA-N	575.662	3.475	0	1	KGAF	
CC[C@H](C)COc1cccc([C@@H](NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c2ccccc2)c1	116098519	WTTWCNDNXFLKHK-CPJSRVTESA-N	515.632	3.035	0	1	KGAF	
O[C@](Cn1cncn1)(Cn1nnnc1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1F	137272794	YMSZURLEPWVCTN-WJOKGBTCSA-N	585.663	3.081	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(NC(=N)N)cc5)CC4)CCC3)CC2)cc1	150562059	BYQFZIDMWZQLEL-WXUXXXNLSA-N	748.890	3.017	0	1	KGAF	
COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@](O)([C@@H](C(=O)N4CCC[C@H]4NC(=O)C(C)C)[C@@H]2c2ccccc2)[C@H]3O)OCO5)cc1	156622337	HAFLZKVDLUXIRO-JWZNERHDSA-N	630.694	3.403	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CCCCO2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	169318785	XIVUGOWDJWBGHM-LXNPPIDASA-N	673.885	3.065	0	1	KGAF	
CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCNC(=O)CC(=O)NCCSCc3csc(CC(=N)N)n3)c2)N=C(c2ccccc2)c2ccccc21	169721638	VKIJQQKOOUWXII-UMSFTDKQSA-N	784.925	3.323	0	1	KGAF	
CN1CCN(CC(=O)Nc2ccc3c(c2)C[C@H]2CC[C@H](C3)[C@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1	195097294	UBWCFTVMEDMMPH-QZTZHPFYSA-N	523.124	3.059	0	1	KGAF	
COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1	195482150	QNISEZCVXPRNND-CAGKRUFCSA-N	564.727	3.211	0	1	KGAF	
O=C(Cc1ccccn1)Nc1nnc(CC2CC(Cc3nnc(NC(=O)Cc4ccccn4)s3)C2)s1	220875197	AUKPWEMVERLKJN-UHFFFAOYSA-N	520.644	3.353	0	1	KGAF	
CCO[C@@H]1O[C@@H]([C@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O	238780723	ZTEVTZPJEDLPIC-DGGNZXPXSA-N	520.534	3.417	0	1	KGAF	
O=C(C[C@@H]1CC=CCC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)NCCO	254047118	UTXXBPIQUMLLMT-KYPHJKQUSA-N	510.606	3.110	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](CO)(C(=O)O)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	255214751	HEXRIWZLMZBCQJ-JHXUZHPMSA-N	534.690	3.212	0	1	KGAF	
CC[C@@]1(O)CN2CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C[C@](O)(C2)C1	255223076	KOJNOUDTANTSIX-MWOJQMPUSA-N	826.988	3.106	0	1	KGAF	
Cc1ccc2c3c(c(CCCC[C@@H]4NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]5CCCN5C4=O)c([C@H]4CO4)nc13)-c1ccccc1C2=O	587095932	DAQKSSIALHCGKE-QJORRVHFSA-N	637.737	3.038	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cc(OCCC(C)C)c(Br)cc2[nH]1	587224744	MWLJJNVDOKIFHO-LZJOCLMNSA-N	609.566	3.243	0	1	KGAF	
CCOC(=O)[C@]1(c2ccc(Oc3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587306113	DSTRKPYUPXDHKL-COBYIGCBSA-N	686.666	3.147	0	1	KGAF	
COc1ccc([C@@]2(c3ccccc3C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587310004	ZESSADPGFCAMJT-CBECFOCPSA-N	642.657	3.157	0	1	KGAF	
COc1ccc(Cc2nc(C)c([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1OC	587318952	UJSLUFATDDJSNF-FJEPOERDSA-N	707.754	3.184	0	1	KGAF	
COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587762662	ZDZSAFLWVPSSAS-PYUVCXHJSA-N	589.462	3.435	0	1	KGAF	
O=C(Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CSCC3)cc1)NS(=O)(=O)c1ccc(F)cc1	653716953	COJDEEPEIXEFJK-UHFFFAOYSA-N	529.619	3.419	0	1	KGAF	
CN(C)c1ccc([C@@H]2CC(=O)C[C@]3(N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)[C@@H]2n2cncn2)cc1	962970313	RSZALSZLELGVHG-LFMGXCBKSA-N	515.948	3.458	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](COCc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1772570138	URIXCBCRZFPIHL-OHFRSKTASA-N	576.738	3.343	0	1	KGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)C[C@@H]1c1ccc(Cl)s1	1772650006	JSJMLRWZDZXJHN-CYBMUJFWSA-N	508.975	3.425	0	1	KGAF	
CC(C)N=c1[nH]c(=NCCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)[nH]c(=NC(C)C)[nH]1	1857768374	QIAYDRBAQUTRSG-UHFFFAOYSA-N	523.645	3.316	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O)[C@@H]1[C@@H](C(=O)O)C=C[C@H]1c1cc[nH]c(=N)c1	2356413410	BHUAIYNWEDYERH-JHBUHZAASA-N	736.863	3.462	0	1	KGAF	
CCC[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)OC(=O)[C@@H](C)OC(=O)C1(C)C	2356496894	QXWOTWUQMDHDCF-JRSXGKFKSA-N	671.832	3.439	0	1	KGAF	
COc1cc([C@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@H]2CO[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)ccc1OC(C)=O	2356526796	MFQUSXBHUGRXAB-JBJYSGFLSA-N	774.769	3.442	0	1	KGAF	
C[C@@H](CCC=C(CO)CO)[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	2356608667	SIHQLSDQWIFIMC-ZOAKJFSLSA-N	636.867	3.075	0	1	KGAF	
CCCC=Cc1ccccc1C=CC(=O)N[C@H](CO)C(=O)N(C)C(=Cc1ccc(O)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)[C@@H](C)O	2356794440	HWFJZNWKHXTAPW-WZHYPHRCSA-N	839.987	3.404	0	1	KGAF	
CCOC(=O)C1=CC(=CCn2ccnc2N2CN=C3C(=O)NC(=N)N=C32)c2c(cc3c(c2OC)C[C@H]([C@](C)(O)C2CCCCC2)O3)O1	2356813223	CELMQVJIHGRUSA-GJBXTBEHSA-N	643.701	3.131	0	1	KGAF	
CC(=O)N[C@@H]1[C@H](C)O[C@H](Oc2ccc(C=CNC(=O)[C@H](Cc3cn(C)c4ccccc34)N[C@H](C(=O)NCCc3ccccc3)C(C)C)cc2)[C@@H](O)[C@@H]1O	2356834341	KBAWYIMAUNXSBU-CHYXLNKJSA-N	725.887	3.200	0	1	KGAF	
COc1ccc(CCNC(=O)C2=Cc3c(nc4c(C)cccn4c3=O)N(CCc3ccc(OC)c(OC)c3)[C]2N)cc1OC	2356834972	CWFXRTUTFIGTFL-UHFFFAOYSA-N	598.680	3.291	0	1	KGAF	
O=C(N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1	27205797	FORCEXNNBSDSEI-JVYGEBFASA-N	566.614	3.473	0	1	KGAF	
Cc1ncnc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)N1CCCNC1=O	43649241	GLFZOOYJWSNAPQ-PBAMLIMUSA-N	630.790	3.118	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(Cc2ccccc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49777621	RFCMYTDVCYEQMA-JTUVPFNSSA-N	621.823	3.468	0	1	KGAF	
COc1ccc(CC(=O)NC2CCN(CCCN3C(=O)CCc4cc(F)c(F)cc43)CC2)cc1OC	64553768	XGOZHCNNVCVDJO-UHFFFAOYSA-N	501.574	3.475	0	1	KGAF	
COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	95614408	AKIICXBOQMFQJH-YCUNJXKPSA-N	853.974	3.269	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(C)(=O)=O	95819157	HZSXZCOBWRAVOF-QQMNAOGKSA-N	586.633	3.390	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CCOCC4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95835312	PONAXCTYUQIVCB-BVFVYWQFSA-N	568.671	3.444	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95848675	VEHOFTGYFVZQOQ-XMERXJNXSA-N	503.603	3.081	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccncc2)O3)cc1	95862599	MUKJFPBMZZWRIE-YHGPEZAFSA-N	568.696	3.243	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104356651	KSHDLRXDAQYLNZ-PUZWTLIVSA-N	575.131	3.010	0	1	KGAF	
COc1cccc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC	104487111	PNJOTHDPMCJWIX-UIOOFZCWSA-N	545.636	3.279	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4nccc5ccccc45)C3)nc(NCCCN3CCOCC3)c2cc1OC	105128698	PQPYGPCQMOOZMF-QFIPXVFZSA-N	571.682	3.338	0	1	KGAF	
O=C(c1nn([C@H]2CCC[C@@H](C(=O)N3CCCCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112940078	CYJSBMVDFDOPHN-UXHICEINSA-N	526.659	3.054	0	1	KGAF	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC12C[C@H]3C[C@H](C1)CC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)(C3)C2)C(=O)O	150553021	GIAWKYMKJDSNPI-YNXPHEODSA-N	650.842	3.157	0	1	KGAF	
CC[C@H](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)(O)CC)OC(=O)[C@H](C(C)C)N(C)C1=O	163131091	YDJJCJBDWQCCPB-KVWXDDMGSA-N	683.884	3.048	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@H]2CC(=O)N2CCC[C@@H](C(=O)O)C2)cc1	169367030	QXYJOWRQJACGAJ-ILBGXUMGSA-N	672.229	3.475	0	1	KGAF	
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)cc1	261184043	WVPMAZJVALETCI-ALOJWSFFSA-N	519.690	3.354	0	1	KGAF	
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCC=CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1	299808007	FENJNYGTDNNDLH-KAWOEGEVSA-N	750.938	3.169	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1	586953652	WYCVMRAIWOAHBF-QHCPKHFHSA-N	528.679	3.167	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(F)cc(Br)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288928	KPPDOFCIABTWDN-UFIAHDHXSA-N	653.837	3.192	0	1	KGAF	
CCOc1ccc(-c2nn(-c3ncccc3S(=O)(=O)N3CCOCC3)c(=O)c3ccccc23)cc1OCC	587670136	ORCMXENPRPWRNB-UHFFFAOYSA-N	536.610	3.266	0	1	KGAF	
O=c1nc(S)c(C2c3ccccc3CCc3ccccc32)cn1[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O	1772647903	FLUWWSRGPLGDRD-KTDPBYDISA-N	759.387	3.016	0	1	KGAF	
C[C@@H]1CN(c2ccnc3cc(C(=O)NCC4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1	1857579784	DYWNNYUWSRSZMS-APWZRJJASA-N	541.578	3.490	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@@H](O)[C@@H](C)O1	1857593636	WDJUZGPOPHTGOT-ONUACTHESA-N	764.950	3.247	0	1	KGAF	
CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccc(F)cc3)cc2)n(CCC)c1=O	1857773774	RTJXZSORXGMCBF-UHFFFAOYSA-N	576.673	3.467	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C[C@H]4CCC[C@@]35CC[C@H]3[C@](C)(C[C@@H](O)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@]3(C)CO)[C@H]45)[C@H]2C1	2356365714	QUCDCJHHXUGGSI-UZESMPBHSA-N	662.861	3.003	0	1	KGAF	
Cc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@]4([C@]56C[C@@H]7C(=O)N[C@H](Cc8ccccc8)C(=O)N7[C@H]5Nc5ccccc56)c5ccccc5N[C@@H]4N3C2=O)cc1	2356388277	YQBJONUKEOFHQQ-MAYADEAOSA-N	678.793	3.358	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@H](C)[C@@](C)(CCc3ccoc3)[C@@H]3CCC=C(C)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O	2356554539	YJFUPLDNQJPTTQ-QXVYVRFWSA-N	506.636	3.377	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43C)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356688763	LMZSCLAHNSQLBW-AHVWEUGJSA-N	678.860	3.239	0	1	KGAF	
CC=C(C)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)C=C(C)C=CCC(C)=CCc1nc(OC)c(OC)c(O)c1C	2356707099	YQOARHMNLCWEPG-FKHKEJKUSA-N	577.715	3.282	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCn3c(=O)c(=O)[nH]c4ccccc43)c(=O)cc1[C@H](NC(C)=O)CC2	2356761340	YSPKLVVMZUKLMR-SQHAQQRYSA-N	703.818	3.216	0	1	KGAF	
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(N)c2O)C(=O)O[C@H](C)[C@@H]1OC(=O)C(C)C	2356791241	IMSYIYUBXNRUQG-HGWOPWLJSA-N	506.596	3.104	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1ccc2ccccc2c1	61946261	JATGFWCPGFHVCF-FHAGJXEFSA-N	509.607	3.087	0	3	KGAF	
CC1(C)C=C2[C@H](N(CC3CC3)C(=N)N2C(=O)OCc2ccccc2)n2c(=O)n(-c3ccccc3)c(=O)n21	205716150	MCQCKNJBDNVPGK-JOCHJYFZSA-N	500.559	3.231	0	3	KGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)COc4ccc(F)cc4)ccc3nc2-1	27200497	HROBYVJPHRCSPV-NDEPHWFRSA-N	516.481	3.203	0	1	KGAF	
CC(=N)N1CCC(Oc2ccc(N(Cc3cc4cc(C(=N)N)ccc4s3)S(=O)(=O)CC(=O)O)cc2)CC1	27645341	WOTDACOLCVTNCC-UHFFFAOYSA-N	543.671	3.447	0	1	KGAF	
COc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)NCN5CCOCC5)cc4)nocc2-3)cc1	28566951	YMMASJKWSIGMLG-UHFFFAOYSA-N	501.539	3.471	0	1	KGAF	
Cn1cnc(CN2C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c3cn(C)cn3)Cc3cc(-c4ccccc4)ccc32)c1	28816037	YQQBUQIZESULHZ-AREMUKBSSA-N	575.739	3.358	0	1	KGAF	
COc1ccc(Sc2ncccc2C(=O)NC[C@H](O)CN2CCN(c3ccccc3OC)CC2)cc1	40413078	KURBERWNKRGZFU-FQEVSTJZSA-N	508.644	3.163	0	1	KGAF	
O=C(N[C@H](Cc1c[nH]c2ncccc12)C(=O)NC[C@H]1CC(Br)=NO1)OCc1ccccc1	40791292	RAESMYVKYOFPGB-SJLPKXTDSA-N	500.353	3.014	0	1	KGAF	
CCOC(=O)c1ccccc1O[P@@](=O)(N[C@@H](C)C(=O)OC)OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1	43532630	IPSWGTNRIKXONK-OFVWLALFSA-N	544.505	3.057	0	1	KGAF	
COc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12	72315534	FHGLIYSSHQABAZ-UHFFFAOYSA-N	554.655	3.323	0	1	KGAF	
COC(=O)c1ccccc1[C@@H](C(=O)NC(C)C)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C	84707640	NJSYSDOKVKUOJH-CYXNTTPDSA-N	519.642	3.196	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95566369	OSOZDPAMGFFICY-IZVMNLJQSA-N	617.746	3.037	0	1	KGAF	
CCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21	95581017	HHBHBSKAIYFQLC-QHCPKHFHSA-N	508.586	3.231	0	1	KGAF	
CC(=O)N1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1	95604927	QSZCQZXVVCYKLQ-UHFFFAOYSA-N	517.556	3.070	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O	95846327	IWXBPKNLJDGCTB-MVYHEMRASA-N	623.700	3.306	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95865173	KGYIFIZLZVXLPC-MHPIHPPYSA-N	501.599	3.417	0	1	KGAF	
COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCC(=O)N2C(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)CC1	101086012	OZSPQIYMNXAPKP-WBJOIXBTSA-N	510.679	3.058	0	1	KGAF	
CCCc1ccccc1Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N3CCN(CC)CC3)c2O)c(=O)c1=O	101103707	DQXCHBQYBJFANF-UHFFFAOYSA-N	533.050	3.408	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2	104341675	QMPLOKJGPGOIMT-UVWWXKGLSA-N	560.736	3.402	0	1	KGAF	
Cn1cc(-c2cc(OCC(=O)N3CCC(CO)CC3)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1	144850421	QYRXEPKXMAXGSK-VWLOTQADSA-N	501.505	3.475	0	1	KGAF	
COc1cccc(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)c1	169357414	JSUFDARDIYJUTD-SPDUMSMVSA-N	871.852	3.029	0	1	KGAF	
CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)C[C@@](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@H]1O)C2(C)C	169372549	KFMUYMMQEYWONY-UPPSOFBCSA-N	850.959	3.195	0	1	KGAF	
Cc1nc2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2cc1Br	586934413	AWMFIPOBPJTAGR-CQSZACIVSA-N	521.846	3.137	0	1	KGAF	
CCC[C@@]1(c2ccc(OC(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290452	WADBNYMDENLTEM-YQEJNGIQSA-N	648.583	3.490	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cc(OCc4ccccc4)cc(OCc4ccccc4)c2)(C(O)O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587306676	LFDNVSQYKWABMF-XDUTXSLFSA-N	780.779	3.260	0	1	KGAF	
C[C@@H]1CSc2ccc(Cl)cc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587319257	MEJIEAQSMDMRCX-SISZRUARSA-N	629.083	3.187	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2sccc2Oc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587320154	YSCAYOSLQOTIGA-LUPWXANFSA-N	620.632	3.491	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@H]2[C@H]1Oc1ccc(O)n1-c1cc(Cl)cc(Br)c1	587939848	FXUSFGLJTSAUMR-RXDRHKEWSA-N	599.722	3.182	0	1	KGAF	
CON(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1O	1772646290	WECCVUKZAALTLZ-XZOQPEGZSA-N	509.990	3.134	0	1	KGAF	
C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)[C@H](CCO)C1	1911573718	GXEQZYSWNIDOCX-RPBOFIJWSA-N	556.711	3.251	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@]2(C)C1	2356380291	ZINJZSRETRVXCD-VNLMCMRMSA-N	650.850	3.001	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@@H]2[C@H](OC(C)=O)[C@H](C)C[C@]2(OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)OC[C@@]13[C@H](OC(C)=O)C=C[C@H](C(C)(C)OC(C)=O)[C@@H]23	2356410754	CDUHHWLOHGVOCX-LAIQEVDLSA-N	664.745	3.384	0	1	KGAF	
CC1=C2C3=CC[C@@H]4[C@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C	2356560125	OFWIRPXDLBDEFC-PXGBGHRLSA-N	632.835	3.383	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O	2356608326	LAKVCKDIQVBGSZ-QUUPDEESSA-N	597.709	3.446	0	1	KGAF	
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(CO)C(=CC[C@@H]4[C@]5(C)CC[C@H](OS(=O)(=O)O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]2C1	2356619843	VNYJXEZBENRFLV-LRXLDKCNSA-N	714.915	3.292	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)[C@H]3O	2356637983	NNIHOVDDAZGURH-VMUQRHOLSA-N	636.694	3.400	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]2CCCCN2C(=O)c2ccccc2NC1=O	2356648192	QXFNIDXRPPEGFB-VNIGDMRNSA-N	654.853	3.073	0	1	KGAF	
CO[C@@H]1C[C@H](C)[C@]2(O)O[C@@H]1[C@H](OC)C[C@H](C)CC(C)=C[C@H](C)C(=O)C[C@H]([C@H](C)[C@H](O)C(C)=C[C@@H]1CC[C@H](O)[C@H](O)C1)OC(=O)[C@@H]1CCCCN1C(=O)C2=O	2356703675	OSXGQVZIMZVZGT-GBLKNATBSA-N	763.966	3.429	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC[C@@H]2N[C@H](C)CC[C@@]2(CC(=O)O)CC2=CCNC(N)=C2)c1O	2356846812	OQQSCSNWYITOGJ-TUHGTISHSA-N	683.799	3.349	0	1	KGAF	
CCc1cc(O)cc(C2(Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@](O)(C[C@@H]5CNCN5)[C@@H](O)[C@@H]4O)cc4oc(-c5ccc(OCCc6ccc(N)[nH]6)cc5)cc(=O)c4c3O)CCCC2)c1	2356868963	XGMKQCYYTQOYOV-DNHYTIDWSA-N	842.899	3.364	0	1	KGAF	
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NC(C)(C)C)CC3)c21	8593061	FDNCYLDEUYNQIQ-UHFFFAOYSA-N	500.459	3.064	0	3	KGAF	
O=C(NCCN1CCOCC1)[C@H](C1CCCCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1	777391	NBTVYGURTYDYJM-SXOMAYOGSA-N	518.658	3.090	0	1	KGAF	
CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21	787965	JJHUFHHKEXSTOZ-RUZDIDTESA-N	569.772	3.336	0	1	KGAF	
CC(C)C[C@@H]1C(=O)N2c3ccccc3[C@](O)(C[C@H]3NC(=O)c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2N1O	1533189	SVMKNJGSJSFLSU-ANALWAJRSA-N	551.603	3.240	0	1	KGAF	biogenic
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@]1(C)C(=O)N(C)c2ccccc21	14946417	GCGBTQJHRQVAMC-LAPDRWSTSA-N	551.684	3.296	0	1	KGAF	
CC(=O)N[C@@H](CS(=O)(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C	26018774	BYQUYNCKPYLJOZ-RWSKJCERSA-N	644.794	3.373	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)c[nH]2)cc1C(=O)NCCN1CCOCC1	26171628	SQYDTKOMMYRVPW-UHFFFAOYSA-N	627.127	3.226	0	1	KGAF	
CCOC(=O)/C(F)=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	26671558	ICCJNCBCRNYUJM-RTPAIBSSSA-N	612.699	3.222	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC(C)C)[C@H](C)CC	27526478	GVUVNPKKNZINKS-XCUVIRGDSA-N	542.762	3.263	0	1	KGAF	
COc1c(C)c2c(c(O)c1CCO[P@@](=O)(O)C[P@@](=O)(O)OCCc1c(O)c3c(c(C)c1OC)COC3=O)C(=O)OC2	27753285	CKAKDGWWTAAGQL-UHFFFAOYSA-N	616.449	3.219	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H](NC(=O)c1cccnc1)C(C)C)C(=O)c1nnc(C(C)(C)C)o1	28262833	GLCVPZJCGCTPNX-HJOGWXRNSA-N	574.682	3.498	0	1	KGAF	
CO[C@@H]1C[C@@H](C(=O)NCCN(C)C)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1	28370213	FCHGZKUNZPQIBE-OFNKIYASSA-N	562.136	3.361	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)Cc2ccccc2)NC1=O	36338647	LPLNOQJRDCBMJX-CLFZCTPNSA-N	596.769	3.013	0	1	KGAF	
C[C@@H](C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2	43023194	VKAAMGNCPQOWFB-HXUWFJFHSA-N	549.697	3.477	0	1	KGAF	
O=C(CN1CCN(c2c(Cl)cnc3nc(-c4ccc(CN5CCOCC5)cc4)[nH]c23)CC1)Nc1nccs1	49777069	GJCRGNNUWDUYFF-UHFFFAOYSA-N	553.092	3.328	0	1	KGAF	
COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@H](c2ccccn2)N(CCCCCCCC(=O)O)[C@@H]1c1ccccn1	52637206	CGCCJOQRVQUCFH-NEWJYFPISA-N	511.575	3.147	0	1	KGAF	
CN(C)S(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1	64559310	VBXZFCCNNSNIRY-UHFFFAOYSA-N	577.633	3.326	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1	72149328	XJZMBVBZYACDLE-CPCREDONSA-N	696.853	3.396	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCCC1=CCCCC1	82084089	XBCOJTLWKPJVKU-HXUWFJFHSA-N	514.604	3.002	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236652	WDPPQEJFZLZMCJ-QTGUNEKASA-N	535.110	3.029	0	1	KGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95731947	HCERARMSZYIAOP-ROPHGTDPSA-N	502.633	3.319	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95824960	FKJHQXRSTKRGFV-RLCGNTSFSA-N	649.763	3.105	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3cccs3)cccc2C1=O	95834585	AIDNMMLWUKBAII-MSYCTHLASA-N	544.699	3.296	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95860773	QIAXFYSMNZCFQH-UMQWNRPGSA-N	554.688	3.048	0	1	KGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl	95886456	XQNRAEHEBWFOEQ-DWQJTFDBSA-N	505.974	3.327	0	1	KGAF	
COc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)cn1	101657538	MFANEEYLZLZCGQ-FEHRVWHQSA-N	530.551	3.095	0	1	KGAF	
CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)ccc1F	103252947	BIWMZXIZUBMQNN-UHFFFAOYSA-N	571.652	3.372	0	1	KGAF	
O=C(c1nn(-c2ccc(CN3CCC(F)CC3)cc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112940402	QGXNCNPNSMLJHD-UHFFFAOYSA-N	524.618	3.233	0	1	KGAF	
O=C(Nc1nnc(CCSCCc2nnc(NC(=O)C3Oc4ccccc4O3)s2)s1)C1Oc2ccccc2O1	169697903	HXDQGZGEOWNNSI-UHFFFAOYSA-N	584.661	3.380	0	1	KGAF	
O=C(Nc1cc(C2CCN(S(=O)(=O)C3CC3)CC2)nn1-c1ccc(C2CC2)cn1)c1cnn2cccnc12	204759587	YECNRXRWCCHIMO-UHFFFAOYSA-N	532.630	3.111	0	1	KGAF	
CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@H](C)C[C@@H](C)[C@@H](O)/C=C/C=C/[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC	255247914	NQADLTSQCBMZJF-MRUGADPRSA-N	697.907	3.229	0	1	KGAF	
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	255276168	WJMMBVSOQPALFO-NLKDBHHKSA-N	634.851	3.465	0	1	KGAF	
CC1(C)[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12	257383885	BCNKILSUUHWRTG-MDRLFMSFSA-N	808.959	3.067	0	1	KGAF	endogenous,in-man
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	299818577	WPCFURQHDKJTAG-QIHFSFSXSA-N	846.035	3.493	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)[C@@H](O)C(F)(F)C(=O)NCC(=O)OCc1ccccc1)[C@@H](C)OCc1ccccc1	299839736	SXQYSLYLTWAWKL-CSKDVNQQSA-N	996.119	3.074	0	1	KGAF	
O=C(c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2c1)N1CCN(CCO)CC1	587080887	GZAQLNVGMDXYQR-UHFFFAOYSA-N	501.978	3.343	0	1	KGAF	
COc1cccc(COc2c(OC)cccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587304992	CIYGBCPGLFSPDQ-VWDUUNGPSA-N	688.682	3.233	0	1	KGAF	
CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)[C@]43N[C@@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)[C@@H]1C2(C)C	962647889	YWBBMJPQYFDXTD-PFDAJVKJSA-N	621.649	3.354	0	1	KGAF	
Cc1ccccc1[C@]1(c2cccc(CN3CCC4(CC3)OCCO4)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963223275	PUGCDESLBFIEAQ-NTBNWUQQSA-N	567.690	3.107	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N6CC[C@@H](N)C6)n5)CC4)cc3n2)cc1Cl	1857577469	DUBSLKPRXSNPIZ-GOSISDBHSA-N	535.052	3.326	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3c([C@]45C[C@@H]6C(=O)N[C@@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)cccc23)NC1=O	2356430975	YBZQMAQAADAOGH-FUNUJJGGSA-N	630.749	3.119	0	1	KGAF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(COC(C)=O)[C@]3(O)[C@@H](OC(C)=O)C[C@@]21C)C(C)C	2356508815	RGONEPAIIXLDCY-HAWIGLLNSA-N	592.770	3.057	0	1	KGAF	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1	2356600335	IMVGSRICQLARGJ-HNRABGRISA-N	520.545	3.261	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@H](C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)C=CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21)[C@H](C)CC	2356787487	UYOZQGGQHDIVSC-CXTJZSRYSA-N	647.817	3.037	0	1	KGAF	
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1	15937119	LEDSKCIDPIEJLN-QFIPXVFZSA-N	503.603	3.055	0	3	KGAF	
COc1cccc(-c2cncc([C@H](CC(=O)O)NC(=O)[C@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1	13803182	BNRNDWNDFOMWFM-NVQXNPDNSA-N	522.646	3.408	0	1	KGAF	
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H](C)O)C(C)(C)C	26283992	LUQGXGNLGWQNMB-OKUPDEMASA-N	661.844	3.276	0	1	KGAF	
CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	27091840	HMUGMCSGKHKDGY-HSZRJFAPSA-N	649.653	3.123	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1N(C[C@H](O)CNC(=O)[C@@H]2N[C@@H]([C@@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C	27205147	FPOGADOXSWEXEE-FLLXNMRRSA-N	741.037	3.164	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1CC(O)CN1Cc2ccccc2C[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C)C(=O)NC(C)(C)C	27627121	BYOWPXHGRRGXTL-MWBLWTTNSA-N	718.984	3.312	0	1	KGAF	
CNCc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1	29131264	AVPBCEQISPAHLX-ZBZNSMLMSA-N	510.016	3.141	0	1	KGAF	
O=C(N1CCOCC1)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1	38144006	DCHQYAZULUGJKZ-GRKNLSHJSA-N	578.687	3.428	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC(C)(C)C	43195685	QNUJUYCLJHANCZ-FJRBMSKJSA-N	614.596	3.095	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC	82236746	CHZZXOIXXDTNHL-RTFZILSDSA-N	507.075	3.402	0	1	KGAF	
COC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)[C@@H](C)O)cc2c1	95606337	MKBMHFUTHUGJLK-LLVGNHPDSA-N	772.937	3.182	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95833699	UAZFHOSGBOGUPT-RHGYRFJNSA-N	524.618	3.428	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95847524	NGHZCWRCBPRMGW-IZVMNLJQSA-N	554.688	3.017	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95857607	WSGLXHVFEUNDNP-FCDUAZGNSA-N	549.672	3.342	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]1CO2	95892891	CMDXATVLXHEPLP-SFLYRZDNSA-N	512.582	3.443	0	1	KGAF	
CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCC(N)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1	100425034	USNJCJCMORAKKS-JOCHJYFZSA-N	535.981	3.104	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@@H]3N(Cc3ccc(Cl)cc3)C1=O)N2	100425446	AKUPKUSPTUSPRT-WMZOPIPTSA-N	551.046	3.247	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C	104338645	RRXDLSXIYPWQLS-BJKOFHAPSA-N	546.709	3.300	0	1	KGAF	
CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN	104379948	XCPZGAOOVMPCAS-XLEDQZOCSA-N	601.789	3.329	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC	104516807	LRFOPAZPRIGFLS-XPSVKCIBSA-N	579.694	3.082	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104534753	OMZYGCDMMXCMAX-RPWUZVMVSA-N	541.645	3.075	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@H](c1nc2c(F)cc(-c3ccccc3)cc2s1)S(=O)(=O)Cc1ccccc1	144260149	CALHVDHMYNCYLO-JOCHJYFZSA-N	547.655	3.163	0	1	KGAF	
COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)CN(C)C)cc2)c1	148640746	CPYWHXMNKNNXCO-UHFFFAOYSA-N	550.641	3.218	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	165739331	RHCKFFKDMSCLML-JGCGQSQUSA-N	659.828	3.417	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3cccnc3)C(C)=C1C2(C)C	169303477	RAHMJOGZIVQYFA-JKZNWJFHSA-N	854.906	3.131	0	1	KGAF	
CCS(=O)(=O)N1CCN(c2ccc(NC(=O)O[C@@H](Cn3ccnc3)c3ccc(F)cc3)cc2)CC1	169352604	ARRHNUBWPABKMP-QHCPKHFHSA-N	501.584	3.484	0	1	KGAF	
CC(=O)c1cn(CC(=O)N2C[C@](C)(F)C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ncccc12	205054228	YNEWEHFDHUTFHF-OHUGHZGNSA-N	518.948	3.210	0	1	KGAF	
Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@@H]4CN(C(=O)[C@]5(O)CCN(C(=O)OC(C)(C)C)C5)C[C@H]4C3)nc21	208208480	KCMZRNMCBHBCHT-PCFSMJPMSA-N	539.677	3.015	0	1	KGAF	
C[C@@H]1O[C@H](C[C@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@H](O)[C@@H](O)[C@H]1O	253708722	VXKCOWQWIMVHEX-XFNHAZNPSA-N	841.911	3.454	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@H](C)O[C@H](O[C@@H]4CC5=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O	255200803	BRAQGYOYQRQKSH-LCBPFCOWSA-N	794.932	3.004	0	1	KGAF	
CC(=O)[C@]1(O)CC[C@@]2(O)[C@@]3(O)CC=C4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@@]12C	255249674	NXDYHYDLOHUSEW-DCPAIDQHSA-N	510.627	3.095	0	1	KGAF	
CCCN1CO[C@@H]2[C@@H](C)[C@@H]1[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O)[C@@H](C)[C@H](O[C@@H]1C[C@](C)(OC)[C@@H](O)[C@@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O	299805048	GZXCXGYLXDXFCM-RPPWMNPJSA-N	789.061	3.293	0	1	KGAF	
CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2[C@H](O)C(CI)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]231	299812528	GXBTXQSJIVYYOL-IWOTYTPVSA-N	633.523	3.476	0	1	KGAF	
C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O[C@@H]7O[C@@H](COC(=O)Nc8ccccc8F)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2	299846288	NHHYVMFOPIGKEZ-VXBLUAQLSA-N	892.024	3.017	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(=O)N[C@@H](C)c1ccccc1	299860985	KFSKVYHMCPJMMO-VFXRXZKFSA-N	544.652	3.400	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(N)(=O)=O)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586910576	INKLYETYFFRADM-XCSZQDQNSA-N	647.835	3.115	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1	586952285	HSCLXSXXLSXQNE-QFIPXVFZSA-N	565.718	3.446	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3nc(O)[nH]c3cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203194	JLGZNGNJJCRVJV-JOYGVZFFSA-N	587.637	3.167	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCO3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203291	DVVXEODAGGHJEV-DDARLKAASA-N	575.622	3.313	0	1	KGAF	
Cc1nn(-c2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c(C)c1Br	587282967	RPIBAKNYANVSMT-UREUEROTSA-N	709.546	3.376	0	1	KGAF	
Cc1cccc(C(=O)Oc2cccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587307867	OSEINBWPTDRLLE-DPCMOAADSA-N	656.640	3.165	0	1	KGAF	
CCOP(=O)(C[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)OCC	587321600	UKIBOWWGHMDJRK-ZKMUMBDFSA-N	672.620	3.058	0	1	KGAF	
COc1cc2c3c(c1)O[C@]1(c4c(OC)cccc4C(=O)c4c(O)c5c(c(O)c41)[C@@H](O[C@H]1C[C@H](N)[C@H](O[C@H]4CCCCO4)[C@H](C)O1)C[C@](O)(C(=O)CO)C5)[C@@H](C2)C3=O	587433695	UQSSZQGTXUMMJS-MDNPOEGOSA-N	787.815	3.021	0	1	KGAF	
CCn1nc(C)c(C(=O)C[C@]2(C(=O)OC)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1C	963167207	DQVSIDRPJHPQHT-KKSFZXQISA-N	501.889	3.432	0	1	KGAF	
COC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21	1772632056	YHBAKZWRSAFSGD-LDBRAYGESA-N	503.949	3.168	0	1	KGAF	
O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(S(=O)(=O)[C@@H]2CCOC2)CC1	1772645516	LWTUJRRLPACKNY-LJQANCHMSA-N	536.532	3.317	0	1	KGAF	
O=C1N[C@H](Cc2cccs2)C(=O)N2[C@@H]1C[C@]1([C@]34C[C@@H]5C(=O)N[C@H](Cc6cccs6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21	2356456300	YIZDINXMVMHDJP-WOHBBVKFSA-N	676.824	3.173	0	1	KGAF	
CC(C)CC(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1O	2356473900	UXMRFJDJEMYTFD-MTYATKAFSA-N	981.227	3.404	0	1	KGAF	
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@](C)(C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)O)C(=O)O	2356487016	LQBAMYJPZPRLPU-DRGOXRLRSA-N	777.902	3.132	0	1	KGAF	
CC1(C)C[C@@H]2C3=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]23C[C@H]1OC3=O	2356614307	PLELFXNYDKNZMT-VYNPUFGUSA-N	632.835	3.479	0	1	KGAF	
C[C@H]([C@H](O)[C@H](O)[C@H](O)CO[C@@H]1[C@H](N)[C@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)CC[C@H]1C(C)(C)CCC[C@]12C	2356689695	UDTMFFONQIWLJO-MJWTWVJUSA-N	679.980	3.368	0	1	KGAF	
COc1ccccc1CN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	2356745885	BHRQPLVUCJKWAD-OWLPFRGLSA-N	506.562	3.340	0	1	KGAF	
CNC[C@@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3C=CN=C3[C@@H]2c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356832674	JVZWSKISOYFZOQ-PDYNBJCUSA-N	753.761	3.281	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	61947803	YBTWCXCZWYRYBW-XLNZFTOWSA-N	502.656	3.475	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CSCc1ccccc1)C(=O)N2	756082	ZQXJXUWULMXVDG-UIOOFZCWSA-N	538.714	3.164	0	1	KGAF	
CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	27711176	JOEKHKWIRSFSGG-RPWUZVMVSA-N	599.681	3.073	0	1	KGAF	
CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nnc(-c3ccccc3)o2)c1=O	28133601	JPCVJWQLKRHLRX-FCHUYYIVSA-N	590.662	3.319	0	1	KGAF	
CS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)c(F)c1	29126039	GLZXNDRAYAIRHI-NRFANRHFSA-N	502.589	3.370	0	1	KGAF	
CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn(CC(=O)O)n3)cc2)C1=O	29480750	DDOXRRVRCHPIOG-RUZDIDTESA-N	567.650	3.183	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCN(c3nc(-n4c(=O)[nH]c5ccccc54)nc4ccccc34)CC2)cc1	36382629	QYWROSKYJJSSDG-UHFFFAOYSA-N	500.584	3.081	0	1	KGAF	
CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccnc2Cl)cc1	42852376	BBMJJSLSNUWCEV-IEIRFRATSA-N	577.103	3.467	0	1	KGAF	
Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(OCCO)cc5)[nH]c34)CC2)no1	49046904	ALEYRQPFVFNLMN-UHFFFAOYSA-N	513.396	3.377	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)CN(C)C1CCCCC1	49755994	XRFWVHKLEPXSBG-PPNCUWOSSA-N	538.689	3.323	0	1	KGAF	
CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	49867422	SKTUOKAQLMXSFD-ZKMPZPQNSA-N	541.670	3.419	0	1	KGAF	
O=C(NC[C@H](O)c1cccnc1)c1ccc(N2CCC3(CC2)CCN(C2CC2)c2ccccc2O3)nn1	71329363	QAMXUJBDEIZWBO-DEOSSOPVSA-N	500.603	3.126	0	1	KGAF	
O=C(Nc1ccc(-n2cnn(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1)C1CCCCC1	72175280	OIDLWNWRZDFELY-AREMUKBSSA-N	523.544	3.011	0	1	KGAF	
CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCOC(=O)c4cccnc4)[C@@H](O)[C@H]3O)c2n1	84757827	FRGLYMYFBWKRAN-PURYDZRESA-N	627.674	3.273	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H](C)CCCCO[C@H]1CN(C)CC1CC1	95781610	DRBRVKGUSIXHOZ-BPUGDSSMSA-N	539.739	3.195	0	1	KGAF	
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COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1	787156	KRPBSDMGUJNINY-IAPPQJPRSA-N	593.080	3.250	0	1	KGAF	
CCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)c1nc2ccccc2s1)C1CCC(N)CC1	14954758	DMDYYBQUPZKWGZ-XXCQUUDUSA-N	625.817	3.023	0	1	KGAF	
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC(C)(O)C3)c(Cc3ccccc3C(F)(F)F)sc21	14977701	UVIGRBNLWYPDGL-UHFFFAOYSA-N	509.550	3.234	0	1	KGAF	
N=C(c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1)N1CCCC1	26177456	DSROOOBGZJXPRH-UHFFFAOYSA-N	500.024	3.389	0	1	KGAF	
Cc1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1	27076478	FHGXAASKOJAWKN-PPJSLLJVSA-N	627.830	3.175	0	1	KGAF	
CCOC(=O)CNC(=O)NCCOCC1=C(C(=O)OCC)[C@@H](c2ccccc2Cl)/C(=C(\O)OC)C(C)=N1	27654233	ARUDLXWXICCXRJ-ZEZKVYLTSA-N	537.997	3.010	0	1	KGAF	
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	27867427	FPRYYLFGRJZXPA-LOUKTJJZSA-N	616.670	3.308	0	1	KGAF	
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Cn1cc(Cc2cn(CC(=O)N3CCN(C4CCCCC4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1	29561034	HLJRRDRICQWYDZ-UHFFFAOYSA-N	538.693	3.476	0	1	KGAF	
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	42808481	OVZIMEDUADJHPN-BLQGRMASSA-N	512.643	3.014	0	1	KGAF	
CC(=O)N[C@@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](C)c1ccccc1)[C@@H](C)O	49916579	CIZNXIPAQXGUOX-WSEOANHHSA-N	653.780	3.161	0	1	KGAF	
CCCCNC(=O)[C@@H](NC[C@@H]1CCCCOc2ccccc2C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C	72137994	XASQIRCTBNBYRV-RLAGABBFSA-N	669.868	3.151	0	1	KGAF	
CO[C@H]1O[C@H](CO)CN(C[C@H]2O[C@H](OC)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)C[C@H]1O	72180365	WLLJRUBTONAQQZ-PEEVAPCRSA-N	623.743	3.140	0	1	KGAF	
COCCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cc(OC)c(OC)c(OC)c1	82143353	ZDQWRQZWJAMGFG-UHFFFAOYSA-N	510.547	3.277	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C	95612333	MLGIRVRCUGJSDP-LZQWRARDSA-N	767.965	3.401	0	1	KGAF	
COC(=O)n1cc(C[C@@H](NC(=O)C[C@H]2NC(=O)[C@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	95615340	ALNKYQMLZWZRGR-YQVNXRIHSA-N	746.865	3.327	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C	95688936	VGEAOMRMXWKHAS-UMEGOILYSA-N	546.690	3.411	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1	95734582	SWUCWXMCDNCWDY-XMERXJNXSA-N	557.713	3.083	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	95821126	KGXPZLJPTXNFCX-LZJCXSABSA-N	569.659	3.258	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95849021	OXRZZFWFBJBVHG-IQLGONJTSA-N	609.745	3.346	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95900647	IOAZXSSJEHBWSP-MBHFTIIHSA-N	544.576	3.467	0	1	KGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCCN(CCN)CCO)co2)cc1	104932920	HIIJIRXYURBMOG-MHZLTWQESA-N	566.699	3.438	0	1	KGAF	
COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@@H]3CO)cc2OC)ccc1O	137255447	DGPBJIHDSVVJQC-AOLGVVFKSA-N	586.634	3.034	0	1	KGAF	
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(=O)N[C@H](CN)c3ccccc3)nn1C)CCC2	145915392	NAGOZOOVQLAGAY-HHHXNRCGSA-N	623.762	3.372	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349264	DMTWTSCIJIGXEM-JFDOLPMKSA-N	762.953	3.003	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]21	238752104	WNFWWKQIJLMBCL-STCPQPEUSA-N	631.818	3.370	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@@H]1O[C@H](c3ccc(O)cc3)O[C@H]3[C@H](O)C4=C(C)[C@@H](O)C[C@@]4(C(C)(C)O)[C@@H](OC(=O)c4ccccc4)[C@H]2[C@@]13C	255197226	AVBFIJHUOKVCCJ-MMJDANQTSA-N	650.721	3.340	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@]3(C)CC[C@](C(C)(C)O)(OC[C@@]24CC[C@@]25C[C@@]26CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]6CC[C@@H]5[C@]14C)O3	255272513	UZSZTNKGIQMEOL-IKHBQXNKSA-N	720.897	3.380	0	1	KGAF	
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CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccccc1	299884197	SPRZABZHRXFSPR-WVQWTBLQSA-N	559.132	3.304	0	1	KGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1	586940396	OTDDLOFINQOMPV-MHZLTWQESA-N	663.782	3.112	0	1	KGAF	
C[C@@H](N(C)Cc1ccccc1)[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295014	OVIBFBIQABSVOE-RVXJBPHFSA-N	669.727	3.312	0	1	KGAF	
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COc1ccc(C=O)cc1COc1cccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587305474	FFPWXIPRERWYKA-FBYUKEOBSA-N	686.666	3.037	0	1	KGAF	
COc1cc(OC)cc(Oc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587305968	GZLVPLUKKNLRGV-BGQHGEOJSA-N	674.655	3.447	0	1	KGAF	
CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O	587761563	PWYWAEJCWXDEED-QVQLBTGDSA-N	507.356	3.394	0	1	KGAF	
COc1ccc2c(c1OC)[C@@]1(C=C(CO)O[C@@H](CN3CCN(Cc4ccccc4)CC3)C1=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963776327	MUOLUUYUAASFRI-SCAVLVJOSA-N	664.759	3.310	0	1	KGAF	
O=C1NC/C=C\c2ccccc2OCCN[C@@H](C2CC2)C(=O)NC2(CCCC2)C(=O)N[C@H]1Cc1ccc(Cl)cc1	1772575062	FGFVMPRXEPPQNH-PGIHPJEQSA-N	565.114	3.387	0	1	KGAF	
CCCC(=O)NC1CCN(c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H]5OC[C@H]6O)nc4cc3Cl)cc2)CC1	1772624010	LBJWQCDVKLNFOI-ZLSIYFNSSA-N	542.036	3.069	0	1	KGAF	
CO[C@@H](C)C(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2C1	1772635421	RDXSNOSVIFKOPG-AWEZNQCLSA-N	511.520	3.399	0	1	KGAF	
Cc1cc(C)n(CC(=O)N[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1	1857569772	BEGHWUKMCHEBGC-CQSZACIVSA-N	501.946	3.036	0	1	KGAF	
COc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@@H](C)O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)c(O)c1	1911573847	OIQYVKQXXCMYQT-VLGQDORFSA-N	596.624	3.193	0	1	KGAF	
CC(=O)O[C@H](CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O)[C@]4(C)C(=O)O)C(C)(C)O	2356400251	UZEXOBONTMUHPX-SPTCAIRLSA-N	680.876	3.404	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)C=Cc3ccccc3)CC[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1cccnc1)[C@@H]3OC(C)=O	2356409376	HEBKEDIHKXTFHU-AHSSGGBNSA-N	679.719	3.367	0	1	KGAF	
COc1cc2c(c(OC)c1)[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H](c3ccccc3)[C@]1(c1ccc(OC)c(OC)c1)C2	2356507251	RFZDMRXQEZZIKZ-WYNUAOSLSA-N	533.621	3.265	0	1	KGAF	
C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1	72139533	FFYDBYYUGXFLAF-OAQYLSRUSA-N	548.669	3.215	0	3	KGAF	
CN(CCCOC(=O)c1cc2ccccc2o1)[C@@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1	96020463	KFRFDNJBWQJPPE-JOCHJYFZSA-N	558.060	3.419	0	3	KGAF	
CC(C)[C@H](O)C(=O)N1C[C@H](OCc2ccc(Br)cc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F	26270625	UZCNJZNWUNZTNY-ITAOHFDISA-N	704.512	3.427	0	1	KGAF	
CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)C(F)(F)F)c1=O)C(=O)C(F)(F)F	26972857	ILIXOTURYGTOFM-INIZCTEOSA-N	527.443	3.049	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCC(=O)N[C@@H](Cc1ccccc1)C(N)=O	27769351	YZZWIGHROGGDQZ-DQEYMECFSA-N	549.672	3.103	0	1	KGAF	
COC(=O)c1ccc2oc(C(=O)[C@H](Cc3ccccc3)NC(=O)Cn3c(-c4ccccc4)ncc(N)c3=O)nc2c1	28757423	ZEYKCKHIIXIHTH-QHCPKHFHSA-N	551.559	3.031	0	1	KGAF	
COc1ccc2c(c1)C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(C)cc1)[C@@H](C)O)CC2	64527175	KRHHMHLSHXPOTP-XHCLBPLVSA-N	571.718	3.408	0	1	KGAF	
COc1ccc(/C=C/C(=O)NCCCNCCCCNCCCNC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC	66251489	CXEGBCYBSKQWAA-JOBJLJCHSA-N	582.742	3.420	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82198318	SMDRKWMUODJDQR-LKGRKYHASA-N	526.630	3.362	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC	82236845	IHXLAAUARIDUGF-YADHBBJMSA-N	525.115	3.253	0	1	KGAF	
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	95547296	DBXFAPJCZABTDR-GZLVWGTASA-N	831.912	3.388	0	1	KGAF	
C[C@H]1O[C@@H](CC(=O)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O	95610206	QPDQWAKVIALSEL-GMFUXOBJSA-N	841.911	3.454	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](N)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95616222	YRQGYDUIDCNXHW-LVUDJFDHSA-N	797.949	3.309	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O	95678677	WFOXSFCEMNKJBZ-YDIMBITNSA-N	513.660	3.095	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95854782	BUMIYGCBXGWVRL-UMQWNRPGSA-N	617.746	3.037	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1)O2	95861634	JENOGFBOWXPVOQ-DGUDUIIESA-N	556.685	3.444	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104346768	DUZFVZIGEWKQEG-FQLPYIGMSA-N	639.819	3.423	0	1	KGAF	
O=C(Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1ccccc1C(F)(F)F)CC3)N1CCOCC1	105228635	WIGUBOXSOOBGEU-UHFFFAOYSA-N	543.546	3.481	0	1	KGAF	
COC(=O)Nc1ccc(-c2cc([C@H](CC(=O)N3CC[C@@H](O)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1	164401683	VVIBTGQYFUHQHP-OQMUVNAHSA-N	652.499	3.458	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169366976	PMTKGMUYSHIQSY-DXEPEHEDSA-N	867.864	3.410	0	1	KGAF	
CN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(-c4cnn(C)c4)c2)CC3)n1	205265711	UHHADNYIBMJTNI-UHFFFAOYSA-N	508.634	3.469	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)/C(C)=C/C	238787765	AENRKCLQOOLIEF-VQFQBEOMSA-N	622.664	3.238	0	1	KGAF	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@H](NC(=O)[C@H]1CCCN(CCO)C1)C2	253636878	WNAMEDIVXAAFJK-NCRFVDKVSA-N	557.801	3.312	0	1	KGAF	
CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@H](C)CC	253643384	CLNVJQAYQULTSY-SBOYYNGUSA-N	529.719	3.302	0	1	KGAF	
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2	255260657	QEJJLDJLCQGXFK-YCWZHECQSA-N	764.950	3.147	0	1	KGAF	
C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1	257377412	AKYUFOZFLOQQQL-DLHNKBHESA-N	620.832	3.497	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	299876270	FINFDPDQNLHAAA-DQTXXJETSA-N	539.673	3.055	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)C1	299881105	NKRUCKMBOPCGBS-CYXNTTPDSA-N	580.682	3.225	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(F)cnc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586911331	RLEWHBWIZBFFSY-OORJBIQPSA-N	555.647	3.494	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1	587219952	BPMZYGMCIITVFB-DXMSMQRWSA-N	649.646	3.466	0	1	KGAF	
O=Cc1cc2ccccc2c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1Cl	587285529	MIADUIXSZGCGPK-JFMCZZEGSA-N	635.021	3.256	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(F)cc(Br)cc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288269	CPTUVJROVMOUGM-UFIAHDHXSA-N	698.288	3.301	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(Br)cc2)(C2CCN(C(=O)C(F)(F)F)CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289616	FSDOEIIAZPTMSK-ZODDWAIJSA-N	780.543	3.355	0	1	KGAF	
C[C@@]1(c2cccc(OCc3cn4ccccc4n3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587302588	OZTKWPQXYBLVHU-QCHCXUROSA-N	682.682	3.038	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)([C@@H]2C(=O)[C@@H](O)C[C@@H](O)C2=O)N1	587710239	QSYICJYEDGZTDF-YLVLDATGSA-N	686.902	3.382	0	1	KGAF	
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCc4cn(CCCCCCCC(=O)O)nn4)cn1c23	1911570394	CIKPQEVPKGQUOU-IBGZPJMESA-N	584.649	3.220	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)[C@@]2(CO)CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]2(C)[C@H]1OC(C)=O	2356504680	AOEKSLVHJZEURZ-MTXAUEFSSA-N	722.913	3.014	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@@]34CCC[C@@]5(CC=C3[C@@H]2C1)[C@]1(C)C[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@](C)(CO)[C@H]1CC[C@@]45C	2356514536	ICKGIMYSZJROAW-OGQOWOJVSA-N	662.861	3.147	0	1	KGAF	
Cc1cc(O)c2c(c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1C)O3)O[C@](C)([C@H]1OC(=O)C[C@H]1O)CC2=O	2356764551	PWCVOPRZVQEZQR-DRTUCLQBSA-N	566.559	3.149	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)C(C)=CC(=O)O[C@@H]3C[C@H]4C[C@@H](OC(=O)C(C)=CC)[C@@H](C3)N4C)[C@@H](C1)N2C	2356782534	FMKXPBXTSXPJJS-JPBLZGGLSA-N	572.699	3.245	0	1	KGAF	
CC(C)C=C[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356830340	JGXKQFAUCAZKSE-SAUHKZHISA-N	580.762	3.423	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](O)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC)CC[C@@H]1CNCCO	2356847473	OWOUVQRAKFSJOM-XKGVSPGCSA-N	618.860	3.109	0	1	KGAF	
Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1[C@H]1CC(=O)NS1(=O)=O	14210465	FBFPKPPWVZPZDO-XZOQPEGZSA-N	524.624	3.024	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](CC(C)C)[C@H]1C(=O)N1CCOCC1	14255315	KALQXTCVCGUSCK-DXSPFURFSA-N	634.884	3.161	0	1	KGAF	
CC(C)(C)/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O	26002473	DEBNOGITKRDNAL-QXPDGPNTSA-N	505.358	3.223	0	1	KGAF	
CCOC(=O)c1cccc(NC(=O)NCc2ccn(-c3cc4c(cc3C(F)(F)F)[nH]c(=O)c(=O)n4CC(=O)O)c2)c1	26491158	MAEGSWBPNOKENQ-UHFFFAOYSA-N	573.484	3.082	0	1	KGAF	
Cn1cc(NC(=O)c2ccc(NC(=O)c3nc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cc1C(=O)NCCN1CCOCC1	28458600	MWORJSIWUYMSNT-UHFFFAOYSA-N	649.712	3.126	0	1	KGAF	
Cc1cccc(C)c1CNC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C	29483811	AALDFNHARUKGFO-NSVAZKTRSA-N	561.704	3.237	0	1	KGAF	
CC[C@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc5c(=O)n([C@H](C)[C@](O)(Cn6cncn6)c6ccc(F)cc6F)cnc5c4)CC3)cc2)c1=O	29553605	IDIKDFLXLSCOKY-UYZAFMCGSA-N	726.789	3.421	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)NCCCCCO)[C@H](C)CC	36295295	ZRYOCERIMLPMPB-AHXXJLMOSA-N	586.815	3.017	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(C(=O)OCc2ccsc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49889021	IFDAIVJAWLESLU-AOYLRGCGSA-N	671.861	3.030	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)CC(C)C)OCC	82209521	NMTIXDSEHJLWER-FKBYEOEOSA-N	504.605	3.342	0	1	KGAF	
CCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CCNC(=O)OCc1ccccc1	82214198	GJRDWNCJJKQKEE-JWQCQUIFSA-N	511.619	3.414	0	1	KGAF	
CC[C@@H]1C=CC(=O)O[C@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)C(C)C)C1)OP(=O)(O)O	83923025	LOAKADZNOAGFPM-YCQBYMGVSA-N	599.658	3.230	0	1	KGAF	in-vitro
CC[C@@H](COP(=O)(O)O)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1	87613060	YLVTXFFXAKGWOJ-PKOBYXMFSA-N	523.914	3.197	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1	95599935	SNIGNKPVDZVDAT-ZRLASMASSA-N	645.800	3.274	0	1	KGAF	
CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	95607795	MBPOQWRCOVCSFD-CNXBFRPWSA-N	752.851	3.483	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95771314	RTHYFSWASVTFQP-QAAVFVPKSA-N	709.863	3.476	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O	95852650	IWLVCZMDKVXRSC-FUMQJTLXSA-N	519.639	3.188	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cc(F)ccc1F)CC31CCN(C(=O)CN(C)C)CC1	95867860	GQQZXCYXCIWXIH-XMMPIXPASA-N	512.601	3.426	0	1	KGAF	
COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc([S@](C)=O)c(-c2cnn3ccccc23)n1	96937805	WALUXXPDOYDGOU-NUZWHEDLSA-N	505.604	3.337	0	1	KGAF	
O=C1C(=O)N(Cc2ccc(I)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21	103299382	JQQCMQLLJHRXIA-HNNXBMFYSA-N	528.343	3.143	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1	104339989	UHEQGOXILYQPAQ-IZZNHLLZSA-N	566.699	3.107	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O	104342725	AVPQQKKLQYNKPL-XRKRLSELSA-N	607.752	3.328	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104534747	OMZYGCDMMXCMAX-BJKOFHAPSA-N	541.645	3.075	0	1	KGAF	
COc1ccc(Cl)cc1S(=O)(=O)N1COCc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21	114517666	IDWORKSBLMUSAR-UHFFFAOYSA-N	523.976	3.368	0	1	KGAF	
O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ccc21	118518483	RWYDGMGKTVJAMK-UHFFFAOYSA-N	512.415	3.258	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150552345	ZEIRAGBDQDJMBJ-IXOKJKORSA-N	874.097	3.478	0	1	KGAF	
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)N3CCc4cc(F)ccc4C3)CN2C1=O	150603939	HCMHKOCBAXRFFJ-WHXBAZGESA-N	745.871	3.187	0	1	KGAF	
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(I)c3)OC/C=C/COc3ccccc3C(=O)N2)CC1	205117220	DEDJCEQXHPYCKY-RTLBZRNLSA-N	543.361	3.132	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)[C@H](C)[C@@H](O)[C@]1(C)O	254016116	GZWHPJLQGQDPLS-PXDVKSSESA-N	943.299	3.090	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC5=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@H]6[C@]5(C)C[C@@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O	255200800	BRAQGYOYQRQKSH-GXZBNJHXSA-N	794.932	3.004	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]74)[C@@H](O)C[C@]65C)C3(C)C)[C@@H]2O)O[C@H](CO)[C@H]1O	255284435	YGWYQVBEZHDKGO-VTAGYGEOSA-N	807.031	3.375	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299883323	RDFGCLBWNCAXJB-HPQIJTKRSA-N	568.715	3.091	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1	586933331	LSHDJAPLBUOUEQ-UHFFFAOYSA-N	506.540	3.468	0	1	KGAF	
COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3c(O)nc(N)nc3[nH]2)ccc1Cl	586949662	WGYRJCDIVJTHRF-UHFFFAOYSA-N	525.772	3.533	0	1	KGAF	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](Cc3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)[C@@]2(C)[C@@]12CO2	586991058	KVLBVAYKQAHIOL-AAXHBTMPSA-N	583.637	3.488	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205280	OUZMUUZXYUWOMB-YPPWHJBPSA-N	550.591	3.119	0	1	KGAF	
Cc1ccc(-c2ncc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1	587318562	IJVRGTSPRPGWDY-XYYPOZJQSA-N	619.648	3.069	0	1	KGAF	
Cc1ccc2nc(-n3cccc3[C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2c1	587323126	XQQYGUSXGKEYMS-CMGOAQFESA-N	658.685	3.346	0	1	KGAF	
Cc1cc(O)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O	587360790	WKDCGNQDOQNEAP-WCCIZBQESA-N	644.604	3.304	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587759243	FHTPRLQDMOUWAQ-QPXICLONSA-N	533.394	3.195	0	1	KGAF	
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	618016126	ZVTDLPBHTSMEJZ-QQUFMOFOSA-N	731.844	3.144	0	1	KGAF	
COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(CC(F)(F)F)CC4)C3)cc2c1	1857569267	PYQPZYKZXRMPMZ-QFIPXVFZSA-N	543.590	3.210	0	1	KGAF	
CC[C@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OC)[C@H](C)CC	2356838195	LRDMBHLLXOBYEQ-LNPNTNQHSA-N	622.807	3.381	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	72136072	UAZFHOSGBOGUPT-HOOSLVGPSA-N	524.618	3.428	0	3	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2	758312	GRLQBEKHOMQLGC-OZXSUGGESA-N	568.740	3.407	0	1	KGAF	
C[C@@H](NC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1	27216162	HWQQGRXDDDFVSU-OIBXWCBGSA-N	659.618	3.104	0	1	KGAF	
O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(CCCN2CCOCC2)C(=O)[C@H]13	38147081	FDQCORKQRDGYQF-YVXTWPRQSA-N	591.536	3.254	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	72103608	YFTRPLDSKVYZRV-UZEJHQAJSA-N	615.709	3.485	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1	82165572	FJQOAGCNWWQWMK-CLJLJLNGSA-N	520.674	3.316	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1	82236460	ZFQBWMMNWFJHEB-VSGBNLITSA-N	528.653	3.463	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	95710329	MEAWCKNWCJEHCM-CUVVAGTFSA-N	526.659	3.053	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)C4CCOCC4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95809474	PONAXCTYUQIVCB-DYLHXGEVSA-N	568.671	3.444	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O	95822876	PNAJLPKSBCVWQH-RLPNJSHFSA-N	579.719	3.338	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)Cc1ccccc1	95853250	DVROWRXPELZBKK-LOYIFYEOSA-N	510.679	3.319	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95859793	UCFUIHLHJQJJKY-MWXNICTNSA-N	595.718	3.497	0	1	KGAF	
C[C@@H](OC(=O)O[C@H]1CCCCc2ccccc21)OC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12	96921565	BNIWPPOGRBBRJD-KGKAOEPPSA-N	615.749	3.118	0	1	KGAF	
CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]2CCCC[C@H]21	100425200	QTDPGMAKDPBABE-NVXWUHKLSA-N	524.665	3.220	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104378750	IIVYVOKKFWHOPS-IZLXSDGUSA-N	593.725	3.082	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2coc(-c3cccs3)n2)CC1	104964367	QUSCFAUBKXHOJS-XMMPIXPASA-N	596.754	3.352	0	1	KGAF	
COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1	116024106	YREBJGUGKMXPGE-UHFFFAOYSA-N	529.041	3.351	0	1	KGAF	
COC(=O)[C@H](C)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1	117728904	IAFUDUSTMBRVDJ-SFHVURJKSA-N	520.638	3.070	0	1	KGAF	
CC/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O	169622469	WFGNMSCJASVFQK-INASEAAESA-N	975.886	3.142	0	1	KGAF	
NC(=O)C12CC3C[C@@H](C1)C(NC(=O)CN1CCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)[C@H](C3)C2	169727785	LZIPVWJWTGYZSZ-XSYQIDFDSA-N	549.908	3.200	0	1	KGAF	
CON1O/C=C\C=C(N)\C=C\C[C@@H]2CC(=O)O[C@H](C)/C=C/[C@@H](O)/C(C)=C\Cc3cccc(c3C(=O)O2)O1	238760516	BURBYQXPXNPFEE-ZDTBHWKRSA-N	512.559	3.358	0	1	KGAF	
COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](C)N1CCC([C@H](C)N(C)[C@@H](C)C(=O)O)=C[C@H](Cc2ccccc2)C1)C(C)C)C(C)C	261084049	CFBIDGRJQSJSBP-JIAHLDKISA-N	600.801	3.114	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccc6c(c5N)CCN(S(C)(=O)=O)C6)[nH]c4c3)cc2)CC1	586954909	IOTLIGABZXQYPN-UHFFFAOYSA-N	587.750	3.172	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cccc(C)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127704	AHPDWAGLDFFLIC-KRCBVYEFSA-N	851.840	3.014	0	1	KGAF	
CCC[C@@]1(c2ccc(Br)cc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292449	XWVGZLWXWAQGKP-YQEJNGIQSA-N	661.473	3.493	0	1	KGAF	
CCC[C@@H](OC)c1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587310592	UXFPZOQCIDNQAU-WTWZUZCBSA-N	622.667	3.299	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCC[C@H]2C2=CCCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311206	BGEWVQHKBDRIEK-SYFBWYJASA-N	594.657	3.325	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC(Cc2ccccc2)(Cc2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311707	VAWSHFNVXWCYLW-CZINKVCFSA-N	626.658	3.120	0	1	KGAF	
COC(=O)C(=O)C[C@@]1(c2cnn(-c3ccccc3)c2C)NCC2(CCOCC2)c2cc(OC)c(OC)cc21	963197171	YMYWNNPEFBLXIE-GDLZYMKVSA-N	519.598	3.225	0	1	KGAF	
NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCOc3ccc4ccc(=O)oc4c3)cc2-c2ccccc2)cc1	1772584911	YVIRRQDZMKKAFR-UHFFFAOYSA-N	530.562	3.102	0	1	KGAF	
CC(C)c1ccc(S(=O)(=O)NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1	1772605351	YDNYPGVDVMVJBS-BVIJCPSYSA-N	536.694	3.473	0	1	KGAF	
CS(=O)(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1	1857774486	XCTNHFBMYIPRDU-OJBMAJLDSA-N	547.077	3.103	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c([C@H](c3cc[nH]c(=N)c3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(=N)[nH]c1	2356292959	BJWYTDMOCCZKIM-DISJPDIXSA-N	738.794	3.396	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@]3(O)[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	2356747254	CTODJDOCNIIUTR-QZYGHOMQSA-N	826.988	3.311	0	1	KGAF	
CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1	95568520	PTYSEIXQUGUQSB-GDLZYMKVSA-N	610.781	3.363	0	3	KGAF	
O=C1N(CC2CC2)[C@H](Cc2ccc3c(c2)OCCO3)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3c(c2)OCCO3)N1CC1CC1	14945751	TVPZOFNHBJUMNP-PEMRLZPOSA-N	550.652	3.031	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	26990458	KWJAFFUEDWUZAR-HBWLJETMSA-N	649.833	3.041	0	1	KGAF	
O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21	35821892	NPVWCAICMFQSJF-GDLZYMKVSA-N	502.534	3.210	0	1	KGAF	
N=C(N)NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1	36285374	AIBOPTDBFGOAQA-LTXXGDHTSA-N	584.765	3.459	0	1	KGAF	
CCOC(=O)[C@H](C)NP(=O)(N[C@H](C)C(=O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1	40410941	BYKBUQDQTLDNLE-BETJYKAKSA-N	500.558	3.085	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(N(C)C)c5ccccc45)CC3)nc21	49679872	JALDONHXYVJXOD-UHFFFAOYSA-N	531.642	3.248	0	1	KGAF	
Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)CO)CC3)C[C@@H]2C1	49762391	RLODTORRZLMXLH-PSWAGMNNSA-N	551.707	3.205	0	1	KGAF	
C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)nc2)CC1)C(F)(F)F	53312928	QHVUTNKVJKGQJO-GFCCVEGCSA-N	526.459	3.191	0	1	KGAF	
CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(S(C)(=O)=O)CC3)nc2C1=O	84632682	IJNLEZBNSKBHNS-UHFFFAOYSA-N	520.659	3.124	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C	95600397	VBAUAYUAGSDNTR-IXFSTUDKSA-N	558.623	3.392	0	1	KGAF	
CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cn(-c3ncccn3)cn2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C	95606514	PNUGROAMGDJUSX-KREPFHNWSA-N	843.951	3.339	0	1	KGAF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNC(=O)C2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1	95607729	WERCWYNBFBPQIO-UHFFFAOYSA-N	751.709	3.378	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)O	95608265	HFNYGDLEULFDOF-OIQFMNKXSA-N	832.008	3.405	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccn1	95735211	ZMBSZSRZHSICHB-OSWQYVSFSA-N	506.578	3.204	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	95852908	GAZXHMFIMHCKKU-WYNJNVBPSA-N	576.760	3.381	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)nc2n(CCC)c1=O	96914715	PYWIDPDXDLDAPG-UHFFFAOYSA-N	661.785	3.066	0	1	KGAF	
O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=CCCCN3)c2)CC1)c1ccc2c(c1)OCO2	100057687	KJPHGQJPYFOXPD-QFIPXVFZSA-N	520.586	3.236	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3ccccc3n(Cc3ccc(F)cc3)c1=O)N2	101670427	HSVHDFQYBAXHBE-UHFFFAOYSA-N	541.582	3.464	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@]34O[C@]2(O)[C@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	104053183	AOUYWWJPLUTFAB-VNUDAABDSA-N	586.634	3.396	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	104453413	VJUIRYYDRRZJCK-XLJNKUFUSA-N	647.817	3.387	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	104454842	FPACQFDGUPFRGY-BVRKHOPBSA-N	634.774	3.040	0	1	KGAF	
O=C(N[C@H](CSCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(-c2ccccc2)n1	104945460	JTZGNIMFIAVVFR-RUZDIDTESA-N	554.738	3.307	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3ccc(Br)cc3)nc(NC[C@@H](C)O)c2cc1OC	105111196	QDTATJLNNFWRKL-OAHLLOKOSA-N	532.439	3.411	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4ccc(Br)cc4)C3)nc(NC[C@H](C)O)c2cc1OC	105130162	UTNNENVQEBHNNY-YOEHRIQHSA-N	530.423	3.211	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@H]3C(=O)N4[C@H]3SC(C)(C)[C@H]4C(=O)O)cc2)c1OC(C)=O	150607681	VDRLAAGPEBQWFQ-XOVRNOQHSA-N	876.894	3.255	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1CN(Cc2cc3cc(CO)cnc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	169346467	HGLNUSNAKTZJGO-QQZLPNIASA-N	683.850	3.105	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1[C@@H](OC(C)=O)C[C@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)C(C)(C)O3	238752835	QAHGMJWSJQCYKT-SJDUCYRBSA-N	564.628	3.356	0	1	KGAF	
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](CCS(=O)(=O)c2ccc(C)cc2)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	253697797	GGIGPAJZRZPPLC-RPMVMVILSA-N	912.149	3.146	0	1	KGAF	
C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCNCC4)cc3)cc2)nc(N2[C@H]3CC[C@H]2COC3)n1	253777097	FFOSMKDQFMVOLX-AIGMYPEUSA-N	585.713	3.185	0	1	KGAF	
COc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@H](C)[C@H](n4ccnn4)[C@H](N)C3)ccc2F)c(F)c1	261146279	NYMXZZBYJOQYQM-FSKGLPCWSA-N	538.534	3.438	0	1	KGAF	
Cc1c(Nc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c(=O)n(-c2ccccc2)n1C	587307181	UBIRHDISLBAESY-YDXNVBSMSA-N	723.735	3.179	0	1	KGAF	
CCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1O[C@H](C)CC	587309945	SBJNNTPQMQQUTB-GIHLYQFFSA-N	638.666	3.213	0	1	KGAF	
C[C@@]1(c2ccc3cccc4c3c2CC4)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311014	NLUVOGUIVUQWAR-KRTLBNQGSA-N	612.631	3.063	0	1	KGAF	
CC[C@@]1(c2ccc(C(C)C)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311632	URAKNJGGEFSELX-ZKMUMBDFSA-N	592.641	3.325	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCSc4ccc(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587323709	SLUKTXAYQZJFBG-YIGOTUHZSA-N	629.083	3.331	0	1	KGAF	
CCN1C=C(C(=O)NCCC(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3	587769468	NOZWVERGEORMNH-YMXBGEKHSA-N	546.393	3.409	0	1	KGAF	
CO[C@@H]1C[C@H](OC(C)=O)C(C)(C)/C=C/[C@](C)(O)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H]2/C=C\1C	618006065	CEUSEQHKXLPIFV-GYHLIEFFSA-N	588.694	3.132	0	1	KGAF	
CN(C)CCN(C)CC1CCN(c2nc(N3CC[C@@H](C(N)=O)C3)nc3scc(-c4ccccc4)c23)CC1	653768314	FTVLWTPTZVOACU-JOCHJYFZSA-N	521.735	3.380	0	1	KGAF	
COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2F)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963177356	JPPRFDMTNXQYAT-QVKFZJNVSA-N	503.832	3.481	0	1	KGAF	
CC(C)(C)OC(=O)NC[C@@]1(c2ccccc2N)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963684204	CJKCGOJJYFYOHK-ZBKIVJSUSA-N	560.651	3.151	0	1	KGAF	
C[C@@]1(c2ccnc(Br)c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963686846	LTFFITZVIZPBBW-STWLZBDKSA-N	510.388	3.221	0	1	KGAF	
O=C(NC[C@H](O)CO)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1	1772616865	GIBWGKZKJVKQDY-HNNXBMFYSA-N	527.915	3.201	0	1	KGAF	
Cc1nc2cnc(N3CC(NC(=O)CN4CCOCC4)C3)cc2c(=N[C@H](C)c2ccc(-c3ccccc3CN(C)C)s2)[nH]1	1857587835	SRLSKYFOIDUEKP-OAQYLSRUSA-N	600.793	3.355	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(CN(C)CC(=O)O)cc(OCC)c2)o1)[C@@H](CC)N(O)C=O	1857601763	VOIDFWWWMVOASZ-DNQXCXABSA-N	574.675	3.488	0	1	KGAF	
O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCCC(F)(F)F)CC2)CC1)c1cc(C2CC2)on1	1857616942	PLOCIYCXSGMYJN-JCNLHEQBSA-N	506.591	3.177	0	1	KGAF	
COC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)C[C@H]3CC3(C)C)CC2)cc1	1857640057	MOYQWGGDDIYUPS-DEOSSOPVSA-N	507.631	3.249	0	1	KGAF	
CC(C)[C@@H]1NCCOc2ccccc2C=CCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCCC2)NC1=O	1857743594	CRDOQYAAEHECPS-XCZPVHLTSA-N	546.712	3.369	0	1	KGAF	
CCCC=CC=CC=C[C@@H]1OC(=O)C[C@H]2O[C@@H](CC(=O)[C@@]3(O)O[C@@H](C[C@@H]3C)C1(C)C)C[C@H](O[C@@H]1OC[C@H](OC)[C@H](O[C@@H]3OC[C@H](OC)[C@H](O)[C@@H]3O)[C@@H]1OC)C2(C)C	2356800099	PREVICKMOYICEF-RGFIDBGZSA-N	810.975	3.303	0	1	KGAF	
COC1=CC(=O)N(C(=O)C=C(C)C[C@H](C)CCCCCCC[C@H](C)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)CNC=O)[C@@H]1Cc1ccccc1	2356801343	RMXYUDQPEZXRNV-RWVSHPHBSA-N	893.169	3.341	0	1	KGAF	
CCCCCC[C@@](C)(O)[C@H]1Cc2c(c(CO)c3c(c2OC)C(=CCn2ccnc2N2CN=C4C(=O)NC(=N)N=C42)C=C(C(=O)OCC)O3)O1	2356822185	FSYXRWRMSOVZCU-GRMGDBHTSA-N	675.743	3.013	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)NC(=O)[C@H]([C@H](C)OC(C)=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C	2356822479	FVYMRVAKZSUKNW-WGCSUJOQSA-N	812.018	3.112	0	1	KGAF	
CC(C)[C@H](C=C[C@@H](COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)CO	2356845316	ODNAEMXHPXKRRS-ATIDYNOESA-N	624.815	3.031	0	1	KGAF	
Cc1cc(C)cc(C2=C3N=CC=C3CN2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H]([C@H](O)OC(=O)[C@H](C(=O)O)[C@H](CCO)NC3CCCC3)[C@H](O)[C@H]2O)c1	2356870135	XNPARJKKSLEDIJ-QVSCPARUSA-N	867.905	3.449	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	66166652	UCZKSCNKTZTGQZ-OSWQYVSFSA-N	623.775	3.098	0	3	KGAF	
CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1	72142807	MANGTLLTMYARQL-PMERELPUSA-N	610.781	3.363	0	3	KGAF	
CN[C@@H](Cc1ccccc1)C(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c1ccc(C)cc1	13587700	CNJNMHALPQEGGD-DQEYMECFSA-N	517.692	3.212	0	1	KGAF	
COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccc3ccccc3n1)N(C)[C@@H]2c1ccc2ccccc2n1	28105782	UHYKARPTRKJNJF-OSCFFGAZSA-N	538.604	3.344	0	1	KGAF	
CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)c2ccccc2)o1	28262848	AAEGBXIWQZHRAP-QFIPXVFZSA-N	532.576	3.364	0	1	KGAF	
S=C(NCCCNCCCCNCCCNC(=S)NCc1ccccc1)NCc1ccccc1	49037215	VTBCWJMIRWKRQW-UHFFFAOYSA-N	500.782	3.055	0	1	KGAF	
CC(C)N1CCC2(CCN(c3ccc(C(=O)NC[C@H](O)c4cccnc4)nn3)CC2)Oc2ccccc21	68106177	PZKBKFUOXSPSOT-DEOSSOPVSA-N	502.619	3.372	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc2ccco2)cs1	82071058	LDAWHAXPMHKTJK-GOSISDBHSA-N	502.618	3.043	0	1	KGAF	
Cc1cn2c(-c3cnn(CC(=O)NCCN(C)C)c3)cnc2c(Nc2cc(CN3CCC[C@@H](C)C3)ns2)n1	84635546	FDWWNNRPPYASDR-GOSISDBHSA-N	536.710	3.011	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O	95822802	YFCVYZPKCSKPDI-PHVLTXCSSA-N	619.737	3.096	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95854820	AKYRYXHTEYSMKV-QZTZHPFYSA-N	611.739	3.229	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CN(C(=O)C2CCOCC2)C1	95865557	BGQLYDWPYRAYRC-RUZDIDTESA-N	507.606	3.382	0	1	KGAF	
O=C(c1cc(Cl)c(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1	96271622	XWVFBOZRYAJUFX-OALUTQOASA-N	537.440	3.115	0	1	KGAF	
CCN[C@@H]1CC(=O)N([C@H]2C[C@@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	100014249	WQYLWNQAMGCVOP-PTCCMZDBSA-N	527.731	3.228	0	1	KGAF	
Cc1ncc(C(=O)NCCN2CCCC2(C)C)cc1NC(=O)c1cnn2cc(-c3cnn(C)c3)ccc12	142479906	WUPFLUOYXIDHAV-UHFFFAOYSA-N	500.607	3.295	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccoc3)C(C)=C1C2(C)C	169303561	XHNGVWKKFMXJRK-MHHARFCSSA-N	843.879	3.329	0	1	KGAF	
O=C(Nc1csc(-c2nncn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CCOCC2)cn1	209566708	HIQBMNWLSRWMLZ-UHFFFAOYSA-N	503.592	3.284	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)C=CC[C@@H]([C@@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	253633936	PFGHAYYAZWJCJS-VVZGZWEYSA-N	594.705	3.052	0	1	KGAF	
C[C@H](CC(=O)CC(C)(C)O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CCC4=C(CC3=CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C4(C)C	255236909	MSLSMCWSTJGFKL-CWIXOXAXSA-N	618.808	3.386	0	1	KGAF	
NS(=O)(=O)c1ccccc1-c1ccc2c(c1)OC[C@H]1[C@H](CNC(=O)c3ccc(Cl)s3)OC(=O)N21	299822687	BXTOKUVHUHICRG-RDJZCZTQSA-N	519.988	3.232	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@H](O)c2ccccc2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	299880332	MCMXRSQXGBISAF-BXDZISEESA-N	525.646	3.327	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(C)c1	586933016	WDYRSXVBZIJRPS-DEOSSOPVSA-N	677.850	3.358	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OCc4cccc(F)c4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293136	FJZGIFNCAZAQAK-ZRNVJYDMSA-N	646.620	3.355	0	1	KGAF	
COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@@]2(C3CC3)CC(=O)c3cc(C)cc(N)c3O2)n1	587410358	RCBAFMNUVCYKOE-SANMLTNESA-N	568.612	3.134	0	1	KGAF	
CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCNCC3)nc21	587726805	KXBATYGYSNVYQP-RKNYENMMSA-N	534.405	3.118	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1	587748397	WSNOSQVYDAHWFQ-YGWIHHTISA-N	514.307	3.376	0	1	KGAF	
Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3CCC(C(N)=O)CC3)nc12	587798897	XIZNUVPZOBTTDO-SPLOXXLWSA-N	528.426	3.230	0	1	KGAF	
CN(C)CCN1C(=O)[C@]2(N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2cc(Br)ccc21	962690488	AWDPFQUVURWTNZ-LAUBAEHRSA-N	530.316	3.358	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1	1772570316	BSXDXRWDEZRHSA-RLAGABBFSA-N	735.311	3.024	0	1	KGAF	
CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(N)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O	1911581710	WYNMKXZBPDLYOP-CYBMUJFWSA-N	544.996	3.016	0	1	KGAF	
C[C@@]1(CO)[C@H]2Cc3sc(-c4ccsc4)nc3[C@H](CC(=O)NCCN3CCOCC3)[C@@]2(C)CC[C@H]1O	2356456620	LKMILIKJICSUGF-VDOLTEJLSA-N	519.733	3.126	0	1	KGAF	
CC1(C)CC(=O)[C@@]2(C)CC[C@@]3(C)C(=C[C@H](O)[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]2C1	2356738142	ZSJWLJLTCOHQFN-VHKDYIILSA-N	648.834	3.208	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)[C@H](CCO)Oc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@H]2CCO)cc(OC)c1O	2356821745	GEHCZTGAAJGTSA-ZDJYPTPUSA-N	671.832	3.155	0	1	KGAF	
C=CC1=C(C)C(C=c2[nH]c(=Cc3[nH]c(C=C4NC(=O)[C@@H](C)C4=CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O	2356839767	LXWZWRRIEITWMN-IBGZPJMESA-N	584.673	3.140	0	1	KGAF	
CCC[C@@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C(Cc4cccc(C(N)N)c4)=CN=C3C2)c1	2356841340	NHKJOZHCQYUHBZ-AOYPEHQESA-N	548.684	3.229	0	1	KGAF	
COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(C)=O)[C@]1(O)C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@@]21C	2356863787	VIMNAWNGSPQUIP-SWORQOSUSA-N	540.609	3.414	0	1	KGAF	
C[C@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1	61923267	SKLCZNMSEXAHIR-NRFANRHFSA-N	522.675	3.483	0	3	KGAF	
COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1	758414	CJSNSQVNVDFNOY-MUUNZHRXSA-N	570.694	3.442	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(CC(=O)O)c(C(=O)O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O	14880878	CEKLBQMULVLLTD-VMPREFPWSA-N	585.657	3.424	0	1	KGAF	in-vivo
COc1ccc(C2=NN(CC(=O)Nc3cccc(C4=NNC(=O)C[C@@H]4C)c3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC	26153262	XIYCOQBLMCIMFX-BULFRSBZSA-N	529.597	3.331	0	1	KGAF	
Nc1nc(-c2ccncc2)nc2c1ncn2C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	26576405	CJLYKDHLUZWPOC-VWLOTQADSA-N	520.641	3.239	0	1	KGAF	
CC[C@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	27421685	PIKMEJCYGLUULJ-AKALVEBGSA-N	700.922	3.260	0	1	KGAF	
COCOc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1	40866028	HIQLITDIBWMUMR-DEOSSOPVSA-N	502.567	3.245	0	1	KGAF	
CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC(F)(F)C(F)(F)F)cc31)N(C)S(=O)(=O)CC2	43062570	JRVZLAIIMIAJLW-NZQKXSOJSA-N	602.626	3.473	0	1	KGAF	
CC[C@@H](C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N1CCOCC1	44307496	OYMUMWGTIVZDEF-LJWNLINESA-N	546.712	3.421	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3CCO[C@@H](C)C3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	45290138	UPQRSQYXPGPCQM-KRWDZBQOSA-N	522.610	3.263	0	1	KGAF	
CCCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1	49823140	GKMWZWKXOZSMHT-QKHNSANKSA-N	714.949	3.296	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@H]5CN(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1	72171790	XWJUDYRWXFSFBA-FQLPYIGMSA-N	590.629	3.461	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1	82199303	UFFDFDKHEFWHTR-UKILVPOCSA-N	514.619	3.480	0	1	KGAF	
COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@H]2N[C@@H](C)CC[C@]2(CC(=O)O)Cc2ccnc(N)c2)c1O	85596552	IQWKWCRYSIEYSY-AECAQMCRSA-N	782.932	3.436	0	1	KGAF	biogenic,in-vitro
CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1CC[C@H]2CCC[C@H]12)C(=O)N[C@@H](CC(C)C)C(=O)O	95543755	UJSOJPDHNUFLSP-GVAKLEMXSA-N	783.024	3.387	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCC(C)(C)C	95574067	LOZGNRLMTKPQGD-GPDJSRIXSA-N	593.545	3.248	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95600849	VJLRAPUULLUHLH-IEOSBIPESA-N	633.764	3.405	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O	95732637	QGQQAQHDJARTFG-RNHFSVANSA-N	520.692	3.298	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	95838277	GAZXHMFIMHCKKU-KYALDGGBSA-N	576.760	3.381	0	1	KGAF	
CCOC(=O)[C@H]1CC[C@H](Nc2nccc(-n3ncc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1	100628680	UQNQOFSEHBSJGK-KDURUIRLSA-N	526.663	3.363	0	1	KGAF	
NCCC[C@@H]1N[C@H](CNC(=O)[C@H]2CCN(c3ccccc3)C2=O)CCN(CC(c2ccccc2)c2ccccc2)C1=O	118692216	XSOVPZBZTYQPSS-DLTIGGJNSA-N	567.734	3.286	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)CCO	137927266	ANFPFYSQIJYLHA-UHFFFAOYSA-N	518.343	3.277	0	1	KGAF	
CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)CCCCC(=O)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5	220556651	DRQWCFLAWIMVID-QVXNTKLRSA-N	524.658	3.378	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC)[C@@H](C)CC)Oc2ccc(OC)c(c2)/C=C\NC1=O	238736460	UMSTZRFDOWEQFS-VEKXVPBMSA-N	647.817	3.037	0	1	KGAF	
COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]4OC(C)=O)c3)[C@@H](c3ccccc3)C[C@H](O)[C@@]21O	238741423	QKVLYKATVKEUOR-KCOODZIGSA-N	652.693	3.168	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](C5=C[C@@H](O)OC5=O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C	238787225	SRKFIGKYKHKVIX-OFWCJRBHSA-N	584.662	3.365	0	1	KGAF	
CS(=O)(=O)NC(=O)[C@@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1	253677794	OWZMXGWNSWZOSE-RLOMUNTMSA-N	571.593	3.467	0	1	KGAF	
COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)CC(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)/C=C/[C@@H](C1)O2	255220875	JEHAMBABWZFXRB-AFTDOUJASA-N	866.995	3.414	0	1	KGAF	
CC1(C)O[C@@H](Cn2cc(Cn3ccc(O)nc3=O)nn2)[C@H]([C@@H](O)P(=O)(OCc2ccccc2)OCc2ccccc2)O1	299838840	OEMOZDPPADTTCB-DMDYGQEQSA-N	597.565	3.054	0	1	KGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O[C@@H]7O[C@@H](COC(=O)Nc8ccccc8F)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2	299848593	MKLNODAGDTWTDR-MIVQHXBASA-N	892.024	3.017	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	299885858	WEKBKUUVHZUQMW-CYXNTTPDSA-N	543.705	3.330	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCCc4ccc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281324	DIFFGGUYNRUTPH-ZWCJEHAESA-N	655.494	3.280	0	1	KGAF	
CC(C)(C)OC(=O)Nc1cnc(Cl)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292156	UAKIQIXLTBRJTN-PZXWAXCLSA-N	673.071	3.033	0	1	KGAF	
COC(=O)c1ccc(OCCCOc2cccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587310481	YKWIIVVJACRNBP-DWHRSWMGSA-N	744.746	3.446	0	1	KGAF	
CCC[C@]1(C2CCCCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311823	WOYDLRFZIJVZQP-CVIZDBQZSA-N	570.635	3.015	0	1	KGAF	
Cn1nc(CSc2ccccc2)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1Cl	587312465	APTSOAIJYQYZDY-ASLOLEGPSA-N	683.135	3.316	0	1	KGAF	
Cc1ccc([C@]2(c3c(N)sc(C)c3C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587312850	DIFULIRABMWMSK-DCRJSWGWSA-N	661.729	3.409	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Sc4ccccc4)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587314180	KBMIAXCLOOPJQZ-UPBIIVBMSA-N	620.632	3.381	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1cnc(Cl)s1	587318343	IALNEMZVNDMOSB-RHDLFITASA-N	700.118	3.335	0	1	KGAF	
CCOC(=O)C[C@@H](C(=O)c1ccc(C)cc1)[C@]1(c2ccc(C)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963200607	FJKJXUABDTVQTK-GDMXJNPKSA-N	554.647	3.480	0	1	KGAF	
O=C1[C@@H](Cc2ccccc2)[C@@]2(C=CN1CCc1c[nH]c3ccccc13)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963206540	PRXRXFKFWNTVNU-FCVSYNITSA-N	560.658	3.302	0	1	KGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@](c3cc(F)c(F)c(F)c3)(c3cnc4ccccc4c3)N2C(=O)[C@@H]2CCCN12	963213843	HYZYOVUJUBYAKP-BERHBOFZSA-N	503.484	3.425	0	1	KGAF	
CC[C@@]1([C@H]2O[C@@H]([C@H]3O[C@](O)(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](C)C[C@@H]3C)C[C@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H]([C@H](C)[C@H](OC)C(C)C)O3)O2)O1	2356518443	QGGSLDWOWDHKLK-HVUHYBKDSA-N	803.040	3.032	0	1	KGAF	
OCC=C1CN2CC[C@@]34c5ccccc5N5[C@H]6O[C@@H]([C@@H]([C@@H]1C[C@H]23)[C@H]54)N1c2ccccc2[C@@]23CCN4CC(=CCO)[C@H](C[C@@H]42)[C@@H]6[C@@H]13	2356616667	BZSILKZMIXWISN-PLMCVZIJSA-N	602.779	3.221	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)CC[C@H](C)[C@@]13C[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccco1)C(C)(C)O3	2356627800	WULVSWIOMDKFKA-BXEGPEPBSA-N	506.548	3.215	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2	788062	FAYFBXUZYHNWGK-NDEPHWFRSA-N	575.710	3.265	0	1	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)cc1OC	4054906	LRTGXMROKSDNJY-PZJWPPBQSA-N	527.799	3.337	0	1	KGAF	
CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1-c1ccco1	13558430	RWKMWQXFHQMLKJ-UHFFFAOYSA-N	508.021	3.364	0	1	KGAF	
COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)c1	26997006	UVKYOKLNBSINDL-XEVVZDEMSA-N	655.590	3.419	0	1	KGAF	
COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccccc2C)cc1	27105767	YPBNVIORRRKXKG-AHWVRZQESA-N	513.616	3.258	0	1	KGAF	
COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCOCC1	27209773	KBLUSSDJBNCULP-UHFFFAOYSA-N	550.660	3.491	0	1	KGAF	
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F	28000216	RQBJCPKLQFRGBI-GBESFXJTSA-N	513.557	3.386	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)[C@H](NC(=O)[C@H](N[C@H](O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1	28092635	PVDUSCJZNZYXII-WYWVDRRMSA-N	731.939	3.129	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@@H]3OCC[C@@H]23)cc1	28114653	SMRBDAAALPUZDJ-KDDYYSGWSA-N	546.686	3.102	0	1	KGAF	
COCc1ccoc1C(=O)N(c1ccc(OC)cc1OC)[C@H](C(=O)NC[C@@H](C)O)c1ccccc1F	40395641	FPGMKZRKIUKJOT-MWTRTKDXSA-N	500.523	3.467	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1	40951845	SQEHFDDHHDUNCK-AREMUKBSSA-N	528.653	3.406	0	1	KGAF	
CC[C@@H](C(=O)OC)N1C(=O)N(C[C@H](O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O	42805098	SAKIDQNHYJBWGP-IZLXSDGUSA-N	600.716	3.338	0	1	KGAF	
CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2sc(C)nc2C)cc1	44430667	DJRVVLWXUBGPPP-ACIOBRDBSA-N	576.741	3.492	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(C)C)CC3)cc(-c3ccccc3)n2)CC1	49745658	LDHAQIALBFKEEW-MHZLTWQESA-N	650.777	3.097	0	1	KGAF	
Cn1cccc1C1=C(c2cccs2)C(=O)N(CCNCCCNCCN2C(=O)C(c3cccs3)=C(c3cccn3C)C2=O)C1=O	72113637	YFXUWIOUTIVLLO-UHFFFAOYSA-N	642.807	3.315	0	1	KGAF	
CC(C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236498	XDHYUHCEHWBPRJ-NJTBCWBZSA-N	518.658	3.432	0	1	KGAF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	84602886	OHZYISZWOVEBCJ-ATLCLBDSSA-N	592.814	3.321	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[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]2N(C3CN(Cc4ccnc5ncccc45)C3)C(=O)O[C@]12C	95536882	FDQOBNRCVYTPOK-RXARNIECSA-N	795.975	3.364	0	1	KGAF	
CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOC1=O)S(=O)(=O)c1ccc(OC)cc1	95553644	OJNKIGIXTCAPHQ-IZZNHLLZSA-N	577.700	3.027	0	1	KGAF	
O=C1C[C@@H](C(=O)N2CCC(N3CCCCC3)CC2)C(=O)NC[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1	95607576	GLPPYWFTYFOLGJ-DLNVQAOUSA-N	759.952	3.263	0	1	KGAF	
CC(C)C[C@@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95616146	MRSMUOFUWSAJTO-USWPUPBHSA-N	845.055	3.133	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95821316	LBSHWJURJCXAHO-OSOCVKALSA-N	540.661	3.226	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	95825596	KGXPZLJPTXNFCX-UYXZNNOOSA-N	569.659	3.258	0	1	KGAF	
C[C@H](OCc1ccccc1)[C@@H]1NC(=O)[C@@H](CCCCCCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN)NC1=O	96131206	BANRIDLUSUCXCO-WUVXPANZSA-N	823.052	3.424	0	1	KGAF	
CN(C)CCCN[C@@H]1CC(=O)N([C@H]2C[C@@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	100014362	ZHPPDUIKQXCRCG-VLDXSALASA-N	584.827	3.160	0	1	KGAF	
COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	104452566	FAWRQTKQMGKRAI-FQLXRVMXSA-N	620.747	3.234	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CN3CCCC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)C1(C)C	169291012	LBVMRJGUUBEJGW-GXRRXAEHSA-N	816.131	3.300	0	1	KGAF	
Cc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\O[C@@H]3CC[C@@H](F)C3)C(=O)Nc3cc(F)cc(F)c3)CC2)cc1N	169292848	ZEZWPXXVGFNBCO-VRLGAXENSA-N	594.660	3.214	0	1	KGAF	
O=C(C[C@@H]1C/C=C/C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)NCCO	169355976	WSDXRSJABXGJPH-RDFMZWRXSA-N	535.616	3.201	0	1	KGAF	
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@@](C)(CO)[C@@H]4[C@H](O)C[C@@]3(C)[C@]1(C)C[C@H]2O	255222810	KKWGQGDQEJNURS-BYZWDMGWSA-N	520.707	3.118	0	1	KGAF	
CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O	255243154	NCPUFUMYGPQEOY-SVPNHDCUSA-N	692.887	3.053	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@]3(O)[C@@H](OC(=O)[C@@](C)(O)CC)[C@@]5(C)C[C@]3(O)[C@](C)([C@H]5CC(=O)OC)[C@@]14O2	255262055	RBLSACKGAHAXJA-INTCCRADSA-N	846.920	3.328	0	1	KGAF	
CC(=O)OC(C)(C)CCC(=O)[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C	255286937	ZFZUVOGTEOWRBB-LSYCFJAFSA-N	694.903	3.045	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)cnc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129605	XOWKDAXJTSKVHF-VNNZRSTGSA-N	906.798	3.119	0	1	KGAF	
COc1cc2c3c(c1)O[C@@](C(N)=O)([C@@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]4[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C4(C)C)[C@@H](C2)C3=O	587435749	JFJDOUWOSUERAS-YYVIQKRRSA-N	679.859	3.337	0	1	KGAF	
CCOc1ccc(-c2nn(C(=O)CN3CCN(c4ncccn4)CC3)c(=O)c3ccccc23)cc1OCC	587669227	JTKXEELRICDZHY-UHFFFAOYSA-N	514.586	3.113	0	1	KGAF	
COc1ccccc1NC(=S)[C@H]1[C@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2ccccc2N(C)S1(=O)=O	962906847	RGTOBSKFQQSRCW-AMZDPNTKSA-N	541.626	3.265	0	1	KGAF	
CC(C)(N[P@](=O)(OC[C@@H](CO)CCn1cnc2c(O)nc(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1	1772606888	ZZIABAVPCUVNMC-DGWZCHFCSA-N	584.570	3.428	0	1	KGAF	
COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)C[C@@H](Cc5ccccc5)C4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC	1857571888	MEOGYVPRZOVECA-FXVJXKIMSA-N	598.700	3.441	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H]([C@H](O)[C@@H](OC(=O)c4ccccc4)[C@]2(CO)[C@H]1OC(=O)/C=C/c1ccccc1)[C@H]3OC(C)=O	1857615866	VBRPGFDZPQZNAL-JSBJBPOMSA-N	636.694	3.257	0	1	KGAF	
C[C@H](CCC[C@H](CO)COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356374916	KAOLEMQCYWHOJQ-XIXMPVBOSA-N	532.740	3.182	0	1	KGAF	
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	2356539391	MYEJFUXQJGHEQK-ZQJTXGJMSA-N	530.658	3.014	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccc(F)cc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccc(F)cc34)C[C@H]12	2356554665	VFABKFCAGLDENT-MDMYPXSFSA-N	700.746	3.328	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]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]2C1	2356588994	ONQHDYRCCNFVTD-WIIBJQCYSA-N	664.833	3.093	0	1	KGAF	
CN[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)C(C)C	2356662491	SBDJWBSJRCPRDV-LAJGZZDBSA-N	545.684	3.128	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(C)[C@H](C(C)=O)CC[C@@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1O	2356686192	WSKNJFAAXOLTQT-FBXTZILFSA-N	899.081	3.369	0	1	KGAF	
CCC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)[C@H](C)CC)[C@@]3(COC(C)=O)[C@@H](OC(C)=O)C[C@H]4[C@@H]([C@H]3[C@@](C)(OC(C)=O)C(=O)[C@@]2(O)C[C@H]1C)C4(C)C	2356712342	ZOCMJFMKJRSTTD-JROPQZFUSA-N	650.762	3.331	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)N2CCC[C@@H]2[C@@H]2O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N21	2356721455	FJJIUHUJGHRNDZ-IBTVIFFFSA-N	559.711	3.110	0	1	KGAF	
CNC[C@H](O)CC[C@H](CC[C@H](C)O)[C@H](C[C@H](OC(=O)[C@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2C[C@@H](CCO)CO3)CCNCC1)OC(C)=O	2356769200	YIDQFTLNTLGMAN-SPMSGSFSSA-N	774.009	3.448	0	1	KGAF	
CC=C(CO)C(=O)O[C@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C](N)C=C1	2356833249	WXVAGYVJNKQSEZ-BNHRFMORSA-N	589.621	3.179	0	1	KGAF	
CCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@@]4(O)[C@H]([C@@H]5CNCN5)C(Cc5ccccc5)=C[C@@]3(O)[C@H]4O)cc3oc(-c4ccc(OC[C@H](O)c5ccc(N)[nH]5)cc4)cc(=O)c3c2O)c1	2356873800	YIYBSLYBLNFZQF-FCGZTKBLSA-N	918.953	3.365	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)Cc1ccncc1	66123565	YWIAOBXWLAMNAT-LZCXECNNSA-N	538.670	3.235	0	3	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(Br)ccc2F)C1	769578	OQQVSCREPFUBES-OAOOKAIFSA-N	517.399	3.483	0	1	KGAF	
O=C(OC[C@H](COc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1	14944102	ZMNWXCJLFBVMEJ-SFHVURJKSA-N	623.592	3.021	0	1	KGAF	
CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(C)c1C(=O)NCc1cnc(C)cn1	14967832	XOXXJOLIUVJJAA-FGZHOGPDSA-N	512.582	3.170	0	1	KGAF	
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	15954464	DLUFNOJYSADUGZ-FCHUYYIVSA-N	514.623	3.068	0	1	KGAF	biogenic
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCN	26248157	PFVFFXGXQQCNMP-KCHLEUMXSA-N	566.743	3.055	0	1	KGAF	
CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)[C@@H](C)CC	27526419	MIRAMMMXFXHKPC-QPJCPEQFSA-N	529.719	3.302	0	1	KGAF	
Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Cl)c(Cl)c3)C(=O)OC(C)C)c(=O)n21	29226327	UOZVEYJBWXHWGW-SFTDATJTSA-N	607.520	3.116	0	1	KGAF	
CCCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NCC)cc(N2CCCCS2(=O)=O)c1	45227354	HJAZGBGAUPRYOP-IZZNHLLZSA-N	516.708	3.140	0	1	KGAF	
C[C@@H](Nc1nc(NCCO)nc(Nc2cccc(N)c2)n1)c1ccc(Nc2nc(NCCO)nc(Nc3cccc(N)c3)n2)cc1	49694516	NQHSPQIPFAFGGZ-GOSISDBHSA-N	624.714	3.433	0	1	KGAF	
CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC1CC1)C(C)(C)C)c1ccccc1	49888858	MNSYLBXUOBLFIQ-WABYMJCHSA-N	693.911	3.080	0	1	KGAF	
C[C@H](CCC[C@@H](CO)COS(=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]1C[C@H]3O	64622543	KAOLEMQCYWHOJQ-QSAPCXOVSA-N	532.740	3.182	0	1	KGAF	in-vitro
COc1c(N2CCC[C@@H](N(C)CCN3C(=O)C(=O)c4ccccc43)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	64633811	SBOSKNYPGKQOHU-GOSISDBHSA-N	562.598	3.312	0	1	KGAF	
COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3cccc(C)c3)CC2)c(OC)c1OC	72116626	NGZZNFJMCZDTRQ-UHFFFAOYSA-N	604.708	3.093	0	1	KGAF	
COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c1)N=C[C@@H]1CCCN1C2=O	82170397	JJTVXTNABVMUMY-DEOSSOPVSA-N	660.776	3.424	0	1	KGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O	84403335	GLVWZDCWCRWVFM-CEKROEOGSA-N	579.778	3.224	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95699173	BRNXDARCBKUQGP-IXFSTUDKSA-N	545.683	3.360	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2	95826538	RCXZWUYRMIXVKB-UMEGOILYSA-N	531.698	3.340	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@@H](C)O2	95847042	HWNPXKMEKYPYHZ-IILZIBOQSA-N	636.816	3.066	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95850076	BGEURMKARXJWIC-SRGWNRLKSA-N	550.616	3.323	0	1	KGAF	
CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95852812	UGHRLCJQQBYBPV-AXMKBWGCSA-N	512.651	3.349	0	1	KGAF	
CS(=O)(=O)NC(=O)[C@@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1	101069478	OWZMXGWNSWZOSE-BEZYRKKYSA-N	571.593	3.467	0	1	KGAF	
COc1ccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@@H]3CCCO3)C2)cc1	105228304	UYKBFEVPESLNST-QFIPXVFZSA-N	541.608	3.306	0	1	KGAF	
CO[C@H]1[C@@H]2C(=O)c3c(O)c4c(c(C[C@H](O)C(C)(C)O)c3O[C@]23[C@@H]2C[C@H]1C(=O)[C@@]3(C/C=C(/C)C(=O)O)OC2(C)C)OC(C)(C)C=C4	135863126	YACUINUOCLLMGT-WSPYGXJHSA-N	626.699	3.383	0	1	KGAF	
CN(C)C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cc1cn(C(N)=O)c2ccccc12)c1cccc(Cl)c1F	148159509	SLTIVOOSZKFIRZ-ICYYRSKXSA-N	526.012	3.312	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)/C(=C/NC1CCC1)C(=O)N2	150536011	NWJZGVZGXDUNFN-VQCAEXBHSA-N	668.813	3.228	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOC4=C(c5ccccc5F)C(=O)OC4)CC3)cc21	169331359	MMEOPAWLZHMNLU-UHFFFAOYSA-N	539.535	3.105	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	169366035	JPFBIYKPFUSXBE-XPRNPKGASA-N	592.689	3.133	0	1	KGAF	
Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@H]2F)c1=O	221024551	SEGFWFQHVPYNMS-UYAOXDASSA-N	535.551	3.372	0	1	KGAF	
COCCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(CCO)c4)cc2)CC3)n1	224950054	UVJDZKBPVPTIRA-UHFFFAOYSA-N	511.590	3.085	0	1	KGAF	
CC[C@H](C)CCCCCC[C@@H]1CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1	238778783	RLVTUVFCUNTCND-HYBLBHDASA-N	993.298	3.273	0	1	KGAF	
O=C1N[C@@H](Cc2cccs2)C(=O)N2[C@H]1C[C@@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6cccs6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21	238781837	YIZDINXMVMHDJP-FCPPYFEHSA-N	676.824	3.173	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C[C@@H](c2ccoc2)[C@H](O)[C@]12O[C@H]1C[C@H]3[C@@]2(C1)[C@H](O)[C@@H]1OC[C@]2(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H]12	255212157	GJZCPXAIMADDRC-TXCYFMRMSA-N	628.715	3.209	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1	257618700	XCHARIIIZLLEBL-VWIPQNJRSA-N	664.833	3.093	0	1	KGAF	endogenous,in-man
CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC)OCC	299878320	IVUPMJQFJOPTOM-CAUSLRQDSA-N	526.611	3.395	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	299885851	WDPPQEJFZLZMCJ-JMUQELJHSA-N	535.110	3.029	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(F)c(F)c4[nH]3)cccc12	586938846	YRRKHXOHTLBQLZ-SFHVURJKSA-N	515.590	3.343	0	1	KGAF	
COC(=O)c1ccc(-c2ccccc2[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1F	587291578	RHDRAGZXRLXFMH-VXUDEVRBSA-N	688.657	3.404	0	1	KGAF	
Cc1cccn2c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(-c3ccc(F)cc3)nc12	587293598	MZTNLYOKBBISPK-NPQNHGEQSA-N	670.646	3.399	0	1	KGAF	
COC(=O)c1ccc(OCCOc2cccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587305264	AOGJNQPBQWPPFH-YXLOZYTJSA-N	730.719	3.056	0	1	KGAF	
Cc1cc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)ccc1O	587320394	ZQDMERJMMMHJRB-QFHTXQQCSA-N	634.659	3.380	0	1	KGAF	
COC(=O)c1ccc(C(=O)N2CCC(NC(=O)c3cc(Br)c(Br)[nH]3)CC2)cc1	1772587757	UXSRXEAEWPKKHR-UHFFFAOYSA-N	513.186	3.361	0	1	KGAF	
Cc1ccc(/C=C/C(=O)N(C)[C@@H]2CC[C@@]3(O)[C@H]4[C@@H](O)c5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1	1772604423	YQQQDWUXMMWJBP-AFEDFDAJSA-N	516.638	3.296	0	1	KGAF	
COc1ccc(C(=O)N2CC=C(c3nc(Nc4cc(OC)c(OC)c(OC)c4)nc(N4CCOCC4)n3)CC2)cc1	1772619511	PUZYERNBVLJKIK-UHFFFAOYSA-N	562.627	3.416	0	1	KGAF	
CC1=C[C@@H](C(C)(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)CC1	1857627848	NEGZFRNAAJQQEG-RFIDACPZSA-N	675.912	3.289	0	1	KGAF	
CN1CCN(c2ccc(Nc3cc4c(=N[C@@H]5CCCN(C)C5)[nH]c(=Nc5ccccc5)[nH]c4cn3)nc2)CC1	1857751693	BLEXFAVHCWOELK-JOCHJYFZSA-N	524.677	3.009	0	1	KGAF	
CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](O)[C@@H]4O)c(Cl)c3oc2=O)ccc1O	2356317753	PVBGAGFRLSUWAK-OFVRDSRKSA-N	575.998	3.215	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](C[C@H](C)CC)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@H](C)OC(C)=O	2356619086	SVBLJQAMQKXPFK-CHWUGVIWSA-N	762.002	3.297	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@@](C)([C@H]2CC(=O)OC)[C@@H]2CC[C@]4(C)C(=C2[C@H](OC(C)=O)[C@]13O)[C@H](OC(C)=O)C(=O)O[C@H]4c1ccoc1	2356693658	MYVFKKIXMOXVPS-JNHPWQOISA-N	684.735	3.417	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@](O)(Cc5ccccc5)C[C@@H]4O2)C(C(=O)O)=C3C1	2356777485	XAJRZYJEZVIRNC-XAVOUFCSSA-N	662.872	3.428	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3O[C@@H](C[C@](C)(O)[C@H](O)CC[C@]3(C)OC(=O)CCC)[C@@H]2[C@@](C)(O)[C@@H]1OC(C)=O	2356791841	JAPZFQMJTVWWDH-PJVHQTHYSA-N	570.720	3.064	0	1	KGAF	
CCN[C@H](CCC1=C[C](N)NC=C1)[C@H](CCO)Oc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@@H](O)[C@H]2CCO)cc(OC)c1O	2356826664	UVSJNVWNANQSHW-CQHSAVAJSA-N	670.824	3.317	0	1	KGAF	
C[C@@H]1CC[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](OS(=O)(=O)O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O	2356828173	ITJMEKGEPGCTFW-UAUCNJDKSA-N	714.915	3.290	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95567603	TURDGVSNTPNANO-GNBJCERTSA-N	575.622	3.447	0	3	KGAF	
O=C(O)[C@H](Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1	3947893	JZFJNTFYXXDWCM-KFFAGCAXSA-N	587.654	3.231	0	1	KGAF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O2)cc1F	6003685	IBTKQXCOBNNMMN-CIUDSAMLSA-N	588.951	3.222	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2ccc(cc2)OCCCCNC1=O	14943189	AOOUKNIZXIPRPV-BPXGVECKSA-N	582.742	3.071	0	1	KGAF	
N=C(N)NCCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O	26275681	MXGGGAHLHFUQKS-JWQCQUIFSA-N	536.721	3.406	0	1	KGAF	
COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)O1)Oc1cccc(I)c1	26574804	QNGXWBYGKWHMHF-MKWVTUCUSA-N	602.326	3.046	0	1	KGAF	
COCCOC(=O)NC1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1	29568758	HZWSSUJZEMEIID-YABDQXBESA-N	520.604	3.025	0	1	KGAF	
CC(=O)N1CCN(C(=O)c2coc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)n2)CC1	36184837	CIDLDKKAAKXBML-UHFFFAOYSA-N	514.633	3.046	0	1	KGAF	
C[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)[C@H]1OC(=O)c1ccccc1	42807887	CDFGTWCLDDDNOL-YMWAZFFASA-N	574.586	3.020	0	1	KGAF	
O=C(CCc1ccc(F)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(F)cc1F	49777763	ZZRPDQFBQHJPHX-ACHIHNKUSA-N	676.692	3.335	0	1	KGAF	
CCNc1nc(N2CCN(CCNC(=O)CCc3ccc(F)cc3)CC2)nc2cc(OC)c(OC)cc12	82119025	MFYWNQCJXGJIJG-UHFFFAOYSA-N	510.614	3.089	0	1	KGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cccnc2Oc2ccccc2)C1	82193758	LKNORQBVYQYLSZ-SCTDOJESSA-N	528.609	3.411	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C)OCC	82197147	NMLFTDRCLZDRIZ-HJOGWXRNSA-N	526.611	3.395	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O	82236119	DDFSXBBWLUZFQX-GYGTVUFYSA-N	530.669	3.174	0	1	KGAF	
CC(C)(C)c1ccc(CC(CN)(Cc2ccc(C(C)(C)C)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc1	95573047	ZQUPNRXIOBBEBB-VWLOTQADSA-N	536.765	3.245	0	1	KGAF	
CCCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1	95579780	CWVNZROHIPHKBQ-UHFFFAOYSA-N	527.485	3.438	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95614366	CPUSLIQWJPPCAC-LVUDJFDHSA-N	798.933	3.342	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2CC1=O	95818997	HZSXZCOBWRAVOF-SAHWJRBASA-N	586.633	3.390	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95819649	UMLSKRZUIZLNCO-MHPIHPPYSA-N	514.667	3.158	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCCc4ccccc4)O[C@H](CO)[C@H]2O3)c1	95901566	AJAMEWYBAUQISK-VWGZZBOQSA-N	552.649	3.239	0	1	KGAF	
CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2o1	96908190	UHATYBOYHJVLMK-VJTSUQJLSA-N	545.617	3.201	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cnccn4)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	105114653	CWMQIFHYTLFLIW-UHFFFAOYSA-N	559.627	3.071	0	1	KGAF	
C[C@@H]1O[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[C@@H](O)[C@@H]1O	118936965	NQOMDNMTNVQXRR-OHHCJIHZSA-N	504.664	3.485	0	1	KGAF	endogenous,in-man
CC[C@H](C)[C@H](NC(=O)[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@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150533739	ZYNCQGUPXUKGPO-FZZOXPJRSA-N	887.048	3.061	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2c(C)noc2C)[C@H](C)[C@@H](O)[C@]1(C)O	169346671	QQHDTCBQOIZUHR-SNKTYELGSA-N	930.191	3.088	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2cccc(N(C)C)c2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C	169363055	ZDYFUBQFGLDMFG-WQWSETHTSA-N	870.990	3.490	0	1	KGAF	
Nc1ncnc(N[C@H](CO)c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1C#Cc1ccc(F)cn1	219060410	GIYZSOPWFWQREQ-JOCHJYFZSA-N	527.947	3.491	0	1	KGAF	
CC(=O)O[C@@H]1[C@@]2(C)[C@@H]3C[C@@](C)(OC(C)=O)C[C@H](O)[C@]3(OC(C)=O)C[C@@]2(C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]21O	255219617	IJIJAFBMVYTMPE-ZMHDZMPESA-N	658.741	3.287	0	1	KGAF	
CC1(C)[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12	257383887	BCNKILSUUHWRTG-UWRWDEMFSA-N	808.959	3.067	0	1	KGAF	endogenous,in-man
Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)Oc3ccccc3)Oc3ccccc3)O2)c(=O)nc1O	299806578	JESUGKJWOCLEPF-ZUURLZIUSA-N	527.470	3.498	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2C[C@@]3(C[C@H](O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]4(C)[C@H]13)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23C[C@H](O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@H]1C3	299816583	HBLYPVGCCIWEHX-XTETYGSLSA-N	901.056	3.322	0	1	KGAF	
Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCC2(CC2)CO3)c(Cl)c1Cl	299827332	YJMXQLUTCMKCMW-GFCCVEGCSA-N	501.392	3.317	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3cnn(C)c3)c(=O)cc1[C@H](NC(C)=O)CC2	504367104	ZFRCLWYLMRFMGI-YCRPNKLZSA-N	535.601	3.036	0	1	KGAF	biogenic
COc1ccc([C@]2(C(=O)c3ccccc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587283005	BBCWBNQOJCPTLF-VXUDEVRBSA-N	721.111	3.345	0	1	KGAF	
O=C(Nc1ccccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)OCc1ccccc1	587294780	IIRYKHWCXSXMBK-ZRNVJYDMSA-N	671.655	3.386	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4cccc5cccnc45)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587302817	QTDSCGMIEQLZTA-QBZAKTHRSA-N	639.613	3.445	0	1	KGAF	
COc1cc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1ccccc1	587306034	HHVBWPLOFMLBNB-QPBKTWBUSA-N	672.683	3.399	0	1	KGAF	
CCCCc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587311453	SPRPFWZPZCMJKK-NSBDNBHFSA-N	592.641	3.154	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H]1Oc1ccc(O)n1-c1ccc(F)c(C(=O)OCc2ccccc2)c1F	587943655	MJARJIBXMGDGLR-AUVVFUCTSA-N	656.495	3.401	0	1	KGAF	
COC(=O)C1=C2CCCCCN2C(=O)C[C@]12c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N	963156447	JBJUOWFMTMFHEX-LJAQVGFWSA-N	519.598	3.413	0	1	KGAF	
COc1cc2c(cc1OC)[C@@](CS(=O)(=O)N(C)C)(C(F)(F)F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963809809	YKZAAIJABYYLKA-DEOSSOPVSA-N	553.559	3.102	0	1	KGAF	
Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](C[C@H](O)CO)C[C@H]2c2ccc(F)c(F)c2)oc1Cl	1857584381	XZJYUZOFUXTXML-UMCXVIDHSA-N	529.371	3.253	0	1	KGAF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C[C@@H](C2=C[C](N)NC=C2CC(=O)N2CCC2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356310973	YOXQLNZQHGGPST-RFQWPUQQSA-N	586.665	3.157	0	1	KGAF	
CC(C)=CCC[C@](C)(OC[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)[C@@H]3[C@@H](O)C[C@]12C	2356515906	FSQHHEGNMRZTBQ-JYSXEPIXSA-N	652.910	3.338	0	1	KGAF	
C[C@H](O)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@H](C)CO	2356583178	MCVKSYYBBHNAFN-KRQIZPEISA-N	598.815	3.005	0	1	KGAF	
CN1C(=N)N(C)[C@]2(C1=O)c1[nH]c3cc(Br)ccc3c1C[C@]1(NC(=N)NC1=O)[C@@H]2c1c[nH]c2cc(Br)ccc12	2356642637	OYDHIJZSLWXELA-CNVLFFCLSA-N	638.324	3.441	0	1	KGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3OS(=O)(=O)O	2356673962	WTKQKSAFONWCMW-KFLIKRNOSA-N	579.778	3.224	0	1	KGAF	
CO[C@@H]1C(=O)O[C@H](C)[C@H](C)C=C(C)C[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2c(Cl)[nH]c3ccccc23)C(=O)N[C@@H]1c1ccc(O[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2C(=O)O)c(Cl)c1	2356714689	HAVFZVFKBRZERX-HBXKDTNHSA-N	891.799	3.251	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1ccc(O)c(Br)c1)=NO2	2356789712	DPJCUMDHDCQEKJ-SJLPKXTDSA-N	581.055	3.235	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H](Cc2cccc(O)c2)C2=CCNC(N)=C2CC[C@H](CC2=CN[C@@H](N)C=C2)[C@@]1(C)O3	2356852005	QLZCDLCTEDHEFO-QZWHPYQUSA-N	738.838	3.395	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@@H](C2=C[C](N)NC=C2CC(=O)N2CC(CNC)C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356853974	RPWLNGNARNYUJC-WCUSUSPOSA-N	599.708	3.240	0	1	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1	203459783	BGGNUEGMLQJHCF-FZZMJVIMSA-N	555.672	3.024	0	3	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@H](O)CN2CCC(N3C(=O)CCc4ccccc43)CC2)C1	3992199	ZGOIFGITJRFQKU-RUZDIDTESA-N	642.620	3.435	0	1	KGAF	
CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(=C(Cl)Cl)[C@@H]2S(=O)(=O)C1	27092290	CLEBTYABRZNWRJ-QHCPKHFHSA-N	536.389	3.422	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C	27203476	XJHMCPFZQMVQJB-LKCRZQLKSA-N	735.008	3.113	0	1	KGAF	
CSN(C(=O)COc1nccc2ccccc12)[C@@H](C)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)C(=O)N1CSC[C@@H]1C(=O)NC(C)(C)C	28455965	IVIXSDOUKIZCHJ-XBYXKOEXSA-N	667.854	3.013	0	1	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC	28711776	RFNPLSNMDRXZBX-LJWNLINESA-N	565.796	3.114	0	1	KGAF	
CCCc1nc(-c2cccnc2)cn2c(CC(=O)N[C@H](CC3CCCCC3)C(=O)C(F)(F)C(=O)NCC)nnc12	29340799	ULPIHKGHYZKGKE-OAQYLSRUSA-N	555.630	3.477	0	1	KGAF	
CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCC(=O)O)N(c1nn[nH]n1)[C@@H]2c1ccc2c(c1)OCO2	29463076	XSIBVUPCSKPMMH-CLJLJLNGSA-N	531.525	3.498	0	1	KGAF	
C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccc(F)cc3C(N)=O)ccc2F)CC1	40934677	MOLVTDCKWKCXOQ-SFHVURJKSA-N	523.536	3.395	0	1	KGAF	
CO[C@H]1CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc1cc2	44387517	BINQKWRSNMBDHS-ZIUUJSQJSA-N	566.743	3.096	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C(C)C)CC3)nc(-c3ccccc3)n2)CC1	49679282	RRESUGLDBSIDFQ-SANMLTNESA-N	638.766	3.439	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	72179320	OATZJDFAZLVRED-PBCVQOGKSA-N	615.910	3.009	0	1	KGAF	
COCC(=O)N[C@@H]1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc(OC)c(OC)cc3n2)C1	82119201	PJKILTHPFKSWBL-JOCHJYFZSA-N	534.661	3.065	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)c4ccncc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95822617	BCYFJSQPZJUKOT-XJGOYTCSSA-N	580.707	3.112	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O	95824791	YUSDFOHXXUFCGK-UETOGOEVSA-N	595.718	3.467	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CC1)O2	95834778	RRKRQZMEMKUNGW-HOZJOUCCSA-N	513.639	3.426	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95852737	QLQVUMCVDZIASW-QLVXXPONSA-N	631.773	3.345	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC12C[C@@H]3C[C@@H](C1)CC(C(=O)OC1COC1)(C3)C2	101645871	FOEFRBPCIJLYSW-MIKSLRFISA-N	515.603	3.438	0	1	KGAF	
CCCCOC(=O)COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccc(Cl)cc2)n1	104960560	CWFWDIWOKNMFGH-SFHVURJKSA-N	528.052	3.275	0	1	KGAF	
COC(=O)c1cc(F)ccc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1	118806500	LRMXMXXIGABLLQ-UHFFFAOYSA-N	557.590	3.368	0	1	KGAF	
C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncc(C#N)cc32)C(=O)N1CC(F)(F)F	141725873	XLAANMGBSWWGLO-OHPPIPJNSA-N	574.563	3.402	0	1	KGAF	
O=C(O)c1ccc(NC(=O)[C@H]2c3cccnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1	145860708	SZHKBCWSFBEOKI-VDOFPXJZSA-N	529.944	3.187	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	169331567	JIYHUOUEEUSFKG-ICJOCJBCSA-N	795.978	3.303	0	1	KGAF	
Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(C(=O)N(C)C)c3)n(-c3ccccc3)c(=O)c12	224265575	MIBRUEYHUYXQRC-KRWDZBQOSA-N	524.585	3.413	0	1	KGAF	
Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(-c4cnn(C)c4)nc3)c3cc(F)cc(F)c23)no1	299820992	IFTTZIYKSSSEPV-UHFFFAOYSA-N	526.525	3.472	0	1	KGAF	
CNC(=O)COCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1	473167114	GPJFKKRIOUFCJL-UHFFFAOYSA-N	640.225	3.426	0	1	KGAF	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)c2)o1	586922703	BTZRNEONFRMLPN-UHFFFAOYSA-N	500.480	3.443	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(S(=O)(=O)N(C)C)o5)nc4c3)cc2)CC1	586931327	RBOJNPXPUDNIDY-UHFFFAOYSA-N	522.631	3.073	0	1	KGAF	
O=C(O)Cn1cc(I)c(-c2nc3c(Br)ncc(Br)c3[nH]2)n1	587185702	MWRMWSDBJFWFQG-UHFFFAOYSA-N	526.914	3.036	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCc4cc(Br)cc(Br)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286866	PFOWEORGNQDQEL-BVNWBABPSA-N	706.336	3.263	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1ccc(C=O)cc1OC	587308776	ULAWSUWSOUPPIP-ZDRCRRGJSA-N	716.692	3.046	0	1	KGAF	
COc1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CN	653691075	LLUWDTYCJUUEHD-RSXGOPAZSA-N	507.543	3.154	0	1	KGAF	
CCOC(=O)N1CCc2c(sc3nc(SC[C@]4(c5ccccc5)N[C@H](C(=O)O)Cc5ccc(O)c(C)c54)n(N)c(=O)c23)C1	963520820	ABFZJCCPEUDGKO-WENCNXQZSA-N	621.741	3.335	0	1	KGAF	
O=C1C(=O)N(CCCn2cc(COc3cc(=O)oc4ccccc34)nn2)c2ccc(Br)cc21	1772584389	KBNOPJABKMZKEX-UHFFFAOYSA-N	509.316	3.346	0	1	KGAF	
CC(=O)NCCS[C@@H]1CC(=O)[C@H](O)CCC(C)=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C1=O	1857590509	XEUIJZSFKASMIJ-GQLKSUEKSA-N	518.720	3.213	0	1	KGAF	
S=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccn2)CC1)Nc1ccc(-n2cccn2)cc1	2356302682	OLUCMGSIFVMYEV-PLXFJCCSSA-N	516.719	3.086	0	1	KGAF	
COCC(=O)[C@]1(O)CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O[C@@H]5C[C@H](O)[C@@H](O[C@@H]6C[C@H](OC)[C@@H](O[C@@H]7C[C@H](OC)[C@H](O)[C@@H](C)O7)[C@H](C)O6)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C	2356465610	ATFJJJGUMPKSLU-PRIXRBBXSA-N	796.992	3.323	0	1	KGAF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2	2356533565	KKQQPVXVNRLUKV-IKYPNWMHSA-N	564.760	3.228	0	1	KGAF	
CC1=C[C@H]([C@H](O)[C@H](C)[C@@]23CC[C@@]4(CO2)[C@@H]2CC[C@@H]5C(C)(C)O[C@@H]6CC(=O)O[C@@]65C[C@]2(O)CC[C@]43C)OC1=O	2356558013	JMGKGIXAJGLKMN-QQMCIPFOSA-N	530.658	3.215	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2cc[nH]c(=N)c2CC[C@@H](CC2=CN[C](N)C=C2)[C@@]1(C)O3	2356828335	HMRBJWGAXWEHCQ-ACEAFOOVSA-N	613.691	3.405	0	1	KGAF	
CCC[C@@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C(Cc4cccc(C(N)N)c4)=CN=C3C2)c1	2356841342	NHKJOZHCQYUHBZ-RSXGOPAZSA-N	548.684	3.229	0	1	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	777678	WFJJVDOPMTYUIH-NOZRDPDXSA-N	522.646	3.234	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	785345	OMMIPXQHSNPZRP-RJRADHEHSA-N	558.635	3.419	0	1	KGAF	
CC(C)[C@H]1NC(=O)[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2ccc(cc2)OCCCCNC1=O	14943190	AOOUKNIZXIPRPV-HFLBTKGNSA-N	582.742	3.071	0	1	KGAF	
CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F	26653628	HTCDURIAFZLYLG-MBSDFSHPSA-N	597.562	3.227	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(N2C(=O)C[C@@H](Cc3ccccc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1	27315743	BHUDKNGNZZAIQI-STXQHDJLSA-N	553.615	3.112	0	1	KGAF	
CC(C)S(=O)(=O)N1CCC(C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)CC1	27407019	WNWXKXRXXZUWLW-NJTBCWBZSA-N	619.829	3.162	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CC=C[C@@H]1C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	28356809	KAKQLFHTJRDQDJ-ULOHSEQHSA-N	582.786	3.452	0	1	KGAF	
Cn1ccnc1CN1CCN(c2c(Br)cnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)nc23)CC1	49777129	CMBJRFZUXFLZFO-UHFFFAOYSA-N	551.493	3.275	0	1	KGAF	
CC[C@H](COC)Nc1nc(NCCCCNC(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12	82118607	DOGNHVBWYQZXIN-QGZVFWFLSA-N	522.610	3.377	0	1	KGAF	
COCCCN(C(C)=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	82180436	IUMVMCZLXCMYLW-AREMUKBSSA-N	514.711	3.465	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1N)C(=O)c1ccccc1	82213165	GJSJZSFSYFVXPL-RSXGOPAZSA-N	506.647	3.224	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	84758642	CTJOSIBQHYWWDA-BJKOFHAPSA-N	599.681	3.318	0	1	KGAF	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@H](C)CO2	95693517	QTXSGNVPDCTZEW-JXXFODFXSA-N	509.591	3.207	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95853044	ZPKIBRRZDOWINY-DYLHXGEVSA-N	546.624	3.384	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(N)=O)[C@H](C)CC	96300150	ROJGLFCMPAKXDT-GLOQOXDASA-N	735.883	3.213	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4cc(N)ccc34)nn2)CC1	103297615	UNKSOEFNLIWIHH-UHFFFAOYSA-N	516.649	3.086	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	104612181	TWMAMHFDSQJIDB-STXQHDJLSA-N	555.672	3.021	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)N[C@H]2CCCCNC2=O)cs1	104940337	GSLOTYIRUHMMOZ-ICSRJNTNSA-N	564.668	3.103	0	1	KGAF	
C[C@H](N[P@](=O)(Oc1ccccc1)O[C@@H](C)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O)C(=O)OCC(C)(C)C	142352786	DNKIWQXFCNBQSM-RMDTZCEVSA-N	591.602	3.182	0	1	KGAF	
CC(C)[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N	150575560	OWNHUEYUDWKIMY-YLCFAWABSA-N	926.129	3.151	0	1	KGAF	
CN1CCN(CCCN(C)C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1	205652348	ZFVJZPSOVHFXKJ-UHFFFAOYSA-N	522.057	3.465	0	1	KGAF	
COc1ccc(CNc2nc(N3CC[C@@]4(CCN(C)C4)C3)ncc2C(=O)NCc2ncccn2)cc1Cl	211334616	XMOXWHBNBWOGDY-AREMUKBSSA-N	523.041	3.003	0	1	KGAF	
CN(C)C(=O)Cn1cc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)cc2)CC3)cn1	224943925	URABRDOUNMLPLA-UHFFFAOYSA-N	508.590	3.072	0	1	KGAF	
N[C@H]1CC[C@@H](S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1	253636380	HWDWKENICFREGU-ZEEYVEDHSA-N	736.980	3.185	0	1	KGAF	
C[C@@H]1CC[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](OS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	255220207	ITJMEKGEPGCTFW-HPUCWRFUSA-N	714.915	3.290	0	1	KGAF	
C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN)c1ccccc1	299875091	CLZOPQYXQIVVSY-NYMACZPPSA-N	570.134	3.243	0	1	KGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(I)cc3[nH]2)C(C)C)cc1	586933166	NERZLXPUYDMCIG-LJQANCHMSA-N	526.400	3.479	0	1	KGAF	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)c1	586935015	CZJDSGQWZQFSIS-UHFFFAOYSA-N	546.592	3.216	0	1	KGAF	
C[C@]1(c2cc(F)c(Cl)cc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290413	UWWHYWLYXDVZPP-MJCVKICDSA-N	623.413	3.257	0	1	KGAF	
C[C@@]1(COc2ccc(-c3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307483	JTRJTXXOFMVYAF-CBECFOCPSA-N	642.657	3.401	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@H](c4ccccc4)Oc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315047	LYHTUHIKKAQYQF-CFYGRQDYSA-N	640.641	3.315	0	1	KGAF	
COc1cc2c3c(c1)O[C@@H]([C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C2)C3=O	587449045	AGTBZLQIWKMBGB-JRSNIIRSSA-N	561.745	3.131	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C(C)C	587552704	BKUQJBCLSYPDOW-QBHJSSGOSA-N	822.840	3.004	0	1	KGAF	
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=C[C@@]3(C=C12)NCCc1ccc(C(=O)N(C)C)cc13	962935096	XWRCNJMPMXESHF-VPASVKAYSA-N	648.797	3.393	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H](CO)CCn1cnc2c(O)nc(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1	1772607389	HJIIWFJHTVYLFN-OGDHLHBXSA-N	570.543	3.038	0	1	KGAF	
O=C(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)N3Cc4ccccc4C3)CN2C1=O)OC1CCCC1	1857742614	HSQUOCSCMNISKW-CTNSYVMGSA-N	725.865	3.149	0	1	KGAF	
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]6OC[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	2356284942	HGUUEBLQXKUYIA-WUFBFWPSSA-N	750.967	3.377	0	1	KGAF	
COc1ccc(C=Cc2ccc3c(c2)C(=O)N2C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C[C@H]2C(=O)N3)cc1	2356300226	MHNUFKZWKIMNFV-CVDCTZTESA-N	505.571	3.408	0	1	KGAF	
CO[C@@H]1CC(=O)C[C@](C)(O)C(=O)Nc2cc(O)cc3c2O[C@@H]([C@H](C)C=C(C)[C@@H]1OC(=N)O)[C@H](OC)C[C@H](C)C3	2356402955	VUEYGLBTPNFKRZ-NJCBIQLGSA-N	548.633	3.265	0	1	KGAF	
C[C@@H]1C[C@H]2O[C@@]3(C[C@]4(C)C5=CC[C@@H]6C(C)(C)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)CC[C@]67C[C@]57[C@H](O)C[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O	2356433234	BYEVNGZCWMHRBE-QLNKWMQJSA-N	618.808	3.042	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@@H]4CC[C@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC(=O)C(=CC[C@@H]65)[C@H]78)C4)[C@H](O)[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1	2356509578	UNJUDVUHGWTTMH-LYBUUYMISA-N	967.112	3.373	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]1C[C@]1([C@]34C[C@@H]5C(=O)N[C@H](Cc6cccc(F)c6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21	2356525351	XPRGXKQMWIQGEU-IZYSNDASSA-N	682.756	3.189	0	1	KGAF	
CC1(C)OC[C@@]2(C[C@@]34CC[C@@]5(C)[C@@](C)(CCC[C@@]5(C)C(=O)O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@]3(C)CC[C@@H]2C4)O1	2356559415	AWNLUXIFPWBQFQ-RCCVRJSASA-N	566.732	3.044	0	1	KGAF	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)NCC=C(C)C)NC(=O)CCCc1ccc(O)cc1	2356573377	LJZRCNQLPJLGAY-BQYLNSIHSA-N	772.944	3.145	0	1	KGAF	
CCc1cc(O)cc(C2(Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@@]5(O)[C@H]([C@@H]6CNCN6)C(CC6=CCNC(N)=C6)=C[C@@]4(O)[C@@H]5O)cc4oc(-c5ccc(OC[C@H](O)c6ccc(N)[nH]6)cc5)cc(=O)c4c3O)CCCC2)c1	2356840155	MOCBHAKRFWMNCS-VHUDZEGZSA-N	991.064	3.111	0	1	KGAF	
CS(=O)(=O)Nc1ccc(N2CCN(C(=O)CCCCCOc3ccc4[nH]cc(CCN)c4c3)CC2)cc1	3824074	AQUSECISJGGKTA-UHFFFAOYSA-N	527.691	3.329	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)cc1OC	4205817	RLTKSTURWBGBGT-FPOVZHCZSA-N	527.799	3.337	0	1	KGAF	
CCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C	14943122	POTILZIEQCOPAG-OEMFJLHTSA-N	541.714	3.251	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N(CC(=O)N[C@H](CC(=O)O)C(=O)c1nc2ccccc2o1)C1Cc2ccccc2C1	26996627	ICSUVLPLFSKXAO-VIZCGCQYSA-N	610.667	3.421	0	1	KGAF	
CC(C)(N)CC(=O)N[C@@H]1CC(=O)c2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O	28261566	JGGMBBBUQFKBOB-HSZRJFAPSA-N	523.597	3.266	0	1	KGAF	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1	40632102	ZBMADTDCHDLKOH-AJLVJDCPSA-N	505.659	3.215	0	1	KGAF	
CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)cc1	42804185	XKCJLNBEKXPHNT-SQHAQQRYSA-N	546.624	3.398	0	1	KGAF	
Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=Nc4ccc(NS(C)(=O)=O)cc4S(=O)(=O)C3)c2O)s1	42852608	WQMLQLJXVHLGBY-UHFFFAOYSA-N	570.674	3.314	0	1	KGAF	
C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCc1cccnc1	43554282	LVANZXMBGDYFCW-KBARMUAMSA-N	514.648	3.395	0	1	KGAF	biogenic
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1	44431060	SRSSUKHQNMSXTJ-ARNLJNQMSA-N	533.716	3.048	0	1	KGAF	
Cc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1	82200971	LRVHXGCUYNFQRV-OAQYLSRUSA-N	525.609	3.194	0	1	KGAF	
O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCNCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O	95554210	ILCAUUDUYRCCKB-UHFFFAOYSA-N	577.685	3.434	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95832796	LRVFOUUFOYKUDK-UMEGOILYSA-N	531.698	3.340	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95859875	BUDNDDODQLXQHW-UDCNLSRBSA-N	599.710	3.405	0	1	KGAF	
CNc1c(Nc2cc(Br)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O	101090032	NOFUPGBMLMZXFI-OAHLLOKOSA-N	545.409	3.081	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	104338444	QIKDPKCFFYLDHI-KEPSJGTLSA-N	630.742	3.426	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104613355	JLSFGNNDCZGIHZ-RRPNLBNLSA-N	545.636	3.279	0	1	KGAF	
O=C(c1ccc2c(cnn2-c2ccc(F)c(F)c2)c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1	143515149	JZWXULFVNNVNHP-UHFFFAOYSA-N	508.554	3.043	0	1	KGAF	
COc1c(OC[C@@H](O)CN)cc2oc3cc(OC[C@@H](O)CN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	148453743	JYPOXJCPFCGSAM-OALUTQOASA-N	556.656	3.075	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COCc3ccccc3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	169345141	OFRPKPATRHEUMX-FRGYLBRNSA-N	811.067	3.204	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@H]2[C@H](OC(=O)C=C(C)C)[C@@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	169361307	DLQLBAMVRBKNAM-KHKHGLMWSA-N	827.921	3.483	0	1	KGAF	
COC1(c2cc(F)c(-c3nc(C(=O)Nc4cnn(C)c4[C@@H]4CC[C@@H](N)[C@H](F)CO4)cs3)c(F)c2)COC1	216890590	OJWGYOKQMNBMFG-MDZRGWNJSA-N	537.564	3.463	0	1	KGAF	
CCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(C)c1)[C@@H](CC(=O)O)c1ccc2c(c1)CCO2	225133900	MDSDEOQSALBWQY-DEOSSOPVSA-N	521.614	3.297	0	1	KGAF	
NCc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(CN)cc5)CC4)CCC3)CC2)cc1	261140388	MYOWXFMSAIUPOT-MEKGRNQZSA-N	692.862	3.323	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](NC(=O)CCc3ccccn3)C(=O)O[C@@]21C	299837865	SEHJYVATTZXWDJ-JQUGDYTFSA-N	759.938	3.055	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1	299873698	AEMZPNWFJIVQMB-DSITVLBTSA-N	516.598	3.187	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc(OC)c5ccccc5n4)C3)nc(NC[C@H](C)O)c2cc1OC	299877202	GWIMJUSIAIMQPL-DLBZAZTESA-N	532.601	3.005	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	299877519	HKZUTRHRQRVPHB-SMIHKQSGSA-N	560.692	3.215	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(F)c(F)c(F)c(F)c4[nH]3)cccc12	586937876	VHYFOHDZDDELPW-GFCCVEGCSA-N	509.485	3.234	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4nc(-c5ccccc5F)sc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587296098	ZERDOZHPEWOXKS-UQCZGKLKSA-N	663.676	3.390	0	1	KGAF	
Cc1ccc(C(=O)Oc2cccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587305829	FSGDEQMSMQMISA-DPCMOAADSA-N	656.640	3.165	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3cccs3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC	587616278	ZRFWQAWUCZHFFH-BVZFJXPGSA-N	521.507	3.176	0	1	KGAF	
Cc1c([C@@]2(c3cnn(C)c3O)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc(S(C)(=O)=O)c1C1=CCON1	587851884	XZFVDRXMOSITFN-YMXBGEKHSA-N	577.476	3.441	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(c1ccc(C)cc1)c1ccccn1	962043598	LOEIKZIARIBIFM-DWDWHFOYSA-N	548.643	3.374	0	1	KGAF	
NS(=O)(=O)C[C@]1(C(F)(F)F)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963022163	OQDMGVSALGAKDR-OXQOHEQNSA-N	515.897	3.019	0	1	KGAF	
CS(=O)(=O)NC(=O)c1cccc2nc(/C=C/c3nc4c(N5CCOCC5)ccnn4c3-c3ccccn3)ccc12	1772647712	HIICAEGXSKOOJN-PKNBQFBNSA-N	555.620	3.036	0	1	KGAF	
COc1ncc(-c2ccc3ncn(CC(F)(F)C(N)=O)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl	1911577808	BSNREZDVRBCJME-UHFFFAOYSA-N	567.933	3.181	0	1	KGAF	
CCC[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)OC(=O)C1(C)C	2356496892	QXWOTWUQMDHDCF-DHPWCFLCSA-N	671.832	3.439	0	1	KGAF	
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](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@@H](O)[C@@H]1O	2356555450	WDJUZGPOPHTGOT-KTYWIBSFSA-N	764.950	3.247	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](OC(C)=O)[C@H](C)O[C@H](Oc3c(C(C)C)ccc(C)c3O)[C@@H]2OC(=O)C(C)=CC)[C@H](O)[C@H]1O	2356585498	RQUPIDWROZESMI-AJNIRIDESA-N	664.745	3.487	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](c3ccoc3)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@@H]1O	2356600881	CYXFQNHBKNUWEH-BKEZYQHYSA-N	755.943	3.226	0	1	KGAF	
CC(C)=C[C@H]1C[C@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CC[C@]3(C)[C@@H]2[C@@H](C[C@@H]2[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@@]23C)O1	2356683269	NUMKZMRCFMHDGU-JWASEMPISA-N	636.867	3.312	0	1	KGAF	
CC(=C[C@@H]1[C@H](C(C)=CC[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C(C)=C[C@]2(C)[C@H](O)[C@H](O)C[C@H](C)[C@H]12)C(=O)O	2356817876	DOARPYCZDZEYSE-RYJZCFFZSA-N	566.776	3.446	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O	2356822547	FWRMXZJICBUHLB-QXBLYTHLSA-N	678.960	3.185	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@H]3N(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@H](OC(=O)NCC4CCCCC4)[C@@]3(O)C2)cc1	72137551	VJDCZFGISMFGRX-BEYSDYMESA-N	624.757	3.397	0	3	KGAF	
COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)c1	4360540	SJYZFOCGVWFGJZ-WJOKGBTCSA-N	646.785	3.456	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1nncc(Cl)c1Cl	28116868	CQOYYHYPWWEQOR-UUOWRZLLSA-N	577.421	3.064	0	1	KGAF	
CC(C)C[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C	29125515	TZODCMWFXOTDNK-FKBYEOEOSA-N	655.653	3.436	0	1	KGAF	
CC(C)CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OCCC(C)C	29236946	MDBDQLYIQBQOGF-QHCPKHFHSA-N	594.717	3.278	0	1	KGAF	
CC(C)C[C@@H](N[C@@H](CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	29339089	FYUUFFFGPVCJOK-KQFVITFDSA-N	660.768	3.300	0	1	KGAF	
CC(C)COC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	29347534	HSFWMLBQAHNYKT-HVWQDESWSA-N	587.762	3.137	0	1	KGAF	
CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O1	42852767	AMAHLTRORINZQV-MAGJXBCQSA-N	521.658	3.088	0	1	KGAF	
CNC(=O)c1cc(NC(=O)[C@@](C)(N)COP(=O)(O)O)ccc1OCCc1ccc(-c2ccccc2)cc1	49069132	DRHULOVBBFRMJV-SANMLTNESA-N	527.514	3.100	0	1	KGAF	
Nc1cccc(CN2C(O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1	58649397	XGWVVCFTECTRQS-ZRTHHSRSSA-N	538.692	3.389	0	1	KGAF	in-vitro
O=C(O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1	72112463	GUDHUVPJKZWKRO-SANMLTNESA-N	531.650	3.314	0	1	KGAF	
CCCCOCCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2OCC)n1	82071299	DMTHDNGRVGXZFC-HXUWFJFHSA-N	523.677	3.494	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@H](C)CO2	95681135	AXFWPVHCXUAJJS-RRQZXNHTSA-N	501.599	3.417	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1	95733066	AOAVRGNJVMAOBU-GLDPYIMESA-N	516.664	3.101	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)C2=O	95835422	PIEYFDPEULDOHU-XFQAVAEZSA-N	530.626	3.205	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95850207	KAIFSXNQEUFTRX-ZENTWMBTSA-N	615.709	3.485	0	1	KGAF	
CN(C)CCOc1ccc2c(c1)c(CC(=O)N1[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]31)cn2C(N)=O	148067278	INXWTCYEKYNMTF-VEYWIMSWSA-N	556.038	3.149	0	1	KGAF	
CC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1	150537680	DFEYLEJPVYHCDP-KFIZHRIMSA-N	854.962	3.455	0	1	KGAF	
C[C@@]1(Cc2ccc(P(=O)(O)O)cc2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C\C[C@@H](Cc2cccc3ccccc23)CNC(=O)[C@H](CC(N)=O)NC1=O	169343495	GPPWBJRNTGJGNA-BCWIANJFSA-N	804.774	3.207	0	1	KGAF	
CC(C)CCC[C@]1(C)OC(=O)[C@@]23[C@@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@H]13	255213229	GOYXWSSENLVERY-NHTSFQLASA-N	750.967	3.360	0	1	KGAF	
C[C@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@](C)(O)[C@](O)(CO)CC[C@]3(C(=O)O)CC[C@]21C	255214786	HFMJCFIKZFVFQE-AUEUTDRLSA-N	520.707	3.264	0	1	KGAF	
C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)OC2=C1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O	255219563	IIHICYGHKVCENW-NHHUQIIOSA-N	620.824	3.025	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@@H](C)CC	299884235	SRSSCXQFNJWBNL-PDIWNELESA-N	507.075	3.402	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1	299887290	YOTYPLRFGJCESZ-OKBXVIBBSA-N	568.667	3.340	0	1	KGAF	
COC(=O)c1ccc2nc(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2n1	586953528	PGSHEOPVIUEMAV-VAWYXSNFSA-N	592.634	3.042	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(F)ccc(Cl)c2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289416	MUARHIIWBKJIME-BPVHMPAHSA-N	653.837	3.192	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(-c4ccc(F)cc4)ccc2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291605	AFYHLTQTKVLFSV-CUOCVEGISA-N	632.593	3.149	0	1	KGAF	
Cc1ccc(C)c([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587311043	OAOAIEDYYXEWNK-NVGCTPTOSA-N	626.658	3.457	0	1	KGAF	
O=C(O)c1cccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)c1	587316734	GXGABFFBFHDSAG-LONOEKENSA-N	648.642	3.064	0	1	KGAF	
Cc1cccc(-c2nc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cs2)c1	587319214	LUWDABFVZAQMNS-LUPWXANFSA-N	619.648	3.069	0	1	KGAF	
O=C1N[C@H](C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN2CCOCC2)CO1	653894990	BFRZHSWXTMOYRY-NRFANRHFSA-N	544.971	3.314	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12C[C@H](C(=O)O)[C@H](C(=O)O)C2	962998219	TUYLQELVSFOJDF-JSCPRHNGSA-N	515.946	3.406	0	1	KGAF	
COC(=O)COc1ccc(CC[C@@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1	963663518	AUNQIERFKWNXDN-NCZODNFJSA-N	546.620	3.118	0	1	KGAF	
C[C@]1(c2ccc(Br)nc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963686417	KLURFCGSGYZLOQ-STWLZBDKSA-N	510.388	3.140	0	1	KGAF	
O=C(O)C1=NN(c2ccc(Cl)cc2)C=C[C@@]12N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc12	963700196	CNRIRHOMRPDMLF-MOMDTQCHSA-N	560.994	3.042	0	1	KGAF	
COc1ccc(N2CCN(c3nc(O)c(-c4nc5ccccc5s4)c(N[C@@H]4CCCNC4)n3)CC2)nc1	1772619760	AOTMRHZNDBHXLB-QGZVFWFLSA-N	518.647	3.353	0	1	KGAF	
CCCCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](C)(F)[C@@H]1O)Oc1ccccc1	1772631150	GYARKAHDXKZQES-KQWJBEHMSA-N	571.539	3.241	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCOCCN(C)C(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1	1857742693	QXGWMTQVZPYJGN-RGSXOXHSSA-N	688.803	3.212	0	1	KGAF	
CCc1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1	1857743723	NEJNEOLVTCBNDV-OQJUYDRPSA-N	724.881	3.437	0	1	KGAF	
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	2356286114	RIMPQGVEKYGCST-HHJPUOJTSA-N	502.696	3.295	0	1	KGAF	
COc1cc(C[C@H](Cc2cc[nH]c2)[C@@H](O)CC(=O)CCc2ccc(O)c(OCNC[C@@H](C)O)c2)ccc1O	2356290825	CGPRRFVSSVFWFE-PSNDRKBRSA-N	526.630	3.096	0	1	KGAF	
O=C(N[C@H](CO)C(=O)O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O	2356600156	BWJLSHHSCDHIIP-GZGNHOFSSA-N	558.978	3.480	0	1	KGAF	
C[C@@]12C[C@H](OCc3ccccc3)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@](C)([C@H](O)CO)[C@@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(CO)C[C@H](O)[C@]3(C(=O)O)CC[C@]21C	2356681325	QFQAMOQNTNDCSN-FWTISCTCSA-N	772.973	3.169	0	1	KGAF	
CNC(=N)NC[C@@H]1C[C@H]2C[C@@H](C=C[C@]2(O)C[C@@H](CCc2ccc(O)c(OC3CCNCC3)c2)OC(C)=O)[C@@H]1C	2356775715	QAXDKIOQDDPTJC-MSNLXTTDSA-N	542.721	3.101	0	1	KGAF	
C[C@H](CCC[C@@](C)(O)COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356863806	UTBBBXZUPUXYGZ-XXXNKVCZSA-N	532.740	3.325	0	1	KGAF	
COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	66165921	PPELUJSHUXZGKG-FVCFNFBRSA-N	558.610	3.217	0	3	KGAF	
O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1	95598669	PSNSAPRUHWVDBN-DQEYMECFSA-N	505.018	3.426	0	3	KGAF	
COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C	95600981	ZQFWKBSGTDYKBN-LLJLJFOGSA-N	530.597	3.449	0	3	KGAF	
CCCCCCNC(=O)O[C@H]1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@]12O	104159411	BYDFPAJOLOPEQW-VPKCBYHESA-N	583.707	3.231	0	3	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)c3cc(OC)ccc3OC)C2)c1	785493	FBUJZAMXFYRYOI-JYFHCDHNSA-N	519.598	3.411	0	1	KGAF	
CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	4182754	SASCGSVCGVUQSN-KAYWLYCHSA-N	651.830	3.356	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)OC(=O)CCNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)OC1=O	14243078	HHNHRFWUTDSIPH-ROXDYWFKSA-N	573.731	3.023	0	1	KGAF	biogenic
CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(=C(Cl)Cl)[C@H]2S(=O)(=O)C1	27092284	CLEBTYABRZNWRJ-HSZRJFAPSA-N	536.389	3.422	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C(C)(C)C	27648006	ZCCKTWONJLKNEI-NSEXLHSLSA-N	564.628	3.355	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C(=O)c2c[nH]c3ccccc23)NC1=O	36350341	OHZAUIQSIDAXOV-XKELZNELSA-N	607.752	3.175	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1N(C[C@H](O)CNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C	49733939	FPOGADOXSWEXEE-AWVJDWFHSA-N	741.037	3.164	0	1	KGAF	
CCCCN1C(=O)[C@@H]([C@H](O)C2CC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2	72105197	LUKFTSCNGSDBKB-CLJLJLNGSA-N	535.641	3.410	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1	82235416	HALQNRRZCJWAJS-CLJLJLNGSA-N	506.647	3.090	0	1	KGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82237045	WNHPNQBTWHPXFJ-LZFFWASXSA-N	517.070	3.322	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)Cc1ccccc1	95852616	DVROWRXPELZBKK-VHFRWLAGSA-N	510.679	3.319	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95856869	FRMOMYIPMMJEFV-IECBHUPTSA-N	623.775	3.098	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95860151	BIWNHCYYAWPRMW-NKQBKRSGSA-N	635.736	3.176	0	1	KGAF	
O=C(NC[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1ccc(CN2CCOCC2)cc1	95872230	DRCZHGREKLUZAJ-KWXIBIRDSA-N	519.642	3.266	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[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	96174228	BGOQVYMVGACEAD-JNTVXUSXSA-N	731.965	3.061	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1	104338889	ZBNGMUVPMLCPKR-FTJBHMTQSA-N	598.766	3.407	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)C1	104480807	NKRUCKMBOPCGBS-KKUQBAQOSA-N	580.682	3.225	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NCCc2cccs2)[C@H](C)[C@@H](O)[C@]1(C)O	169346344	OGLJHMMSCTUWAD-WDQCWCDWSA-N	945.271	3.264	0	1	KGAF	
Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)NCCN4CCCC4)cn3)[C@H](C)C2)c1C	201145031	UBNIZTBXTXRRTF-OAQYLSRUSA-N	514.678	3.015	0	1	KGAF	
COc1cc(OC)cc(N(CCN2CCC[C@@H](C(N)=O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204148508	VGCISMLLKUTUAO-LJQANCHMSA-N	515.618	3.383	0	1	KGAF	
CC[C@@H](C)[C@H](O)C(=O)O[C@H]1[C@H](O)[C@H]2[C@](C)([C@@H]3C(=O)C[C@@H](c4ccoc4)[C@@]31C)[C@H](O)C[C@H]1C(C)(C)OC(=O)C[C@H](OC(C)=O)[C@]21C	255214260	GXQGGIHFGJSZDZ-UBMQPVNSSA-N	632.747	3.319	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2[C@H](OC(=O)c3cccnc3)[C@]3(OC2(C)C)[C@]1(C)[C@@H](OC(=O)/C=C/c1ccccc1)[C@@H](O)C[C@@]3(C)O	257569546	VOPIONKNVUFWFB-KFHWSOCVSA-N	579.646	3.253	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	299878527	JFNVAGHTXMYWQH-DYADYYMZSA-N	540.657	3.435	0	1	KGAF	
Cc1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2n1	587180887	RBKAOERORSYEEA-LLVKDONJSA-N	520.112	3.424	0	1	KGAF	
Cc1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1	587230720	HZNMCOKIELPZAU-UHFFFAOYSA-N	627.776	3.071	0	1	KGAF	
C[C@@]1(c2cc3cccc(Br)c3o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286885	PUUBKWQLSZKGMT-RQSVNOMVSA-N	655.450	3.320	0	1	KGAF	
COc1cc(Br)c2oc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2c1	587287936	XONGETXYNAWEQQ-UROIXBTHSA-N	685.476	3.329	0	1	KGAF	
O=C(CCc1cccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1)OCc1ccccc1	587308107	QGQKJLVAXVFVRR-DZZZIPSPSA-N	684.694	3.313	0	1	KGAF	
CC1(C)C[C@H]([C@@]2(Cc3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CCO1	587314151	FFLNWJKJCPDTGC-ZQEUWMSUSA-N	648.705	3.083	0	1	KGAF	
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	618006029	BTPYUWOBZFGKAI-HXKGSUAHSA-N	620.824	3.121	0	1	KGAF	
CCN1C[C@]2(OC)CC[C@H](OC)[C@]34[C@H]2[C@@H](OC)[C@H]([C@@H]13)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@H]1[C@H]2[C@@]1(c2ccc(OC)cc2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961952938	PVYQQVRPOGVJOW-DBCHUQEASA-N	965.154	3.494	0	1	KGAF	
CCOC(=O)C1=C[C@H](COc2ccccc2[C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)ON1	962675924	XEWZRVXZFYLWEH-MWMGYGRKSA-N	503.555	3.152	0	1	KGAF	
COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2)CC[C@]314	1772652489	TYARCINDRAOWII-TVOCXUCUSA-N	576.671	3.372	0	1	KGAF	
Cc1nc(Nc2ncc(-c3cn(-c4c(C)cccc4Cl)nn3)s2)cc(N2CCN(CCO)CC2)n1	1857758566	FUMWKVRCKAOVGC-UHFFFAOYSA-N	512.043	3.309	0	1	KGAF	
CC(C)(O)[C@@H]1Cc2c(cc3oc([C@@H](O)CCNC(=N)N)c(Cc4ccc(NO)cc4)c(=O)c3c2OC2CCCC2)O1	2356385110	SBXANIVCXPBVLL-URXFXBBRSA-N	566.655	3.487	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2[C@H](O)C[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@@H]4CC[C@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O	2356403674	QYKGFAFEQMXHRJ-AOGBFKNBSA-N	764.906	3.379	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@H](C)C(=O)OC	2356512488	VPBKAJGDYWJODK-YEYZDPOBSA-N	583.682	3.367	0	1	KGAF	
CC(=O)O[C@@H]1C=C2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@]1(O)COC(=O)c1ccccc1O	2356603654	IUCHWPNAQOIPNG-ZTLQZWRLSA-N	560.596	3.187	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](O)C[C@H](C)[C@@]13OC(C)(C)[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@@H]3OC(C)=O	2356671865	OHBOUGPDFDVOIW-GNMVZEQJSA-N	652.693	3.429	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)N3CCN(S(=O)(=O)C(C)C)CC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	2356763259	DZSICIZWGMPDEC-SETSBSEESA-N	658.818	3.182	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(=O)N(C)[C@H](C(=O)NCCc1c[nH]c2ccccc12)C(C)C)C(C)C)C(C)C)C(C)C	2356850641	PRSLJVZAOGJMJE-XFTNXAEASA-N	598.833	3.177	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H](CCc1cc(OCCO)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)[C@@H]1CCCCC[C@@H](CO)C1	2356872614	LRNQLLNAKOCGKS-YHZZZHQLSA-N	573.707	3.477	0	1	KGAF	
C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1	66138752	RUOYFRNITCZFHV-SFHVURJKSA-N	535.601	3.226	0	3	KGAF	
COC(=O)C1=C(C(=O)OC)[C@]2([C@H]3CCCCN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2	66166485	SPKGUYKGIVOVAX-DTTPJGKXSA-N	530.621	3.119	0	3	KGAF	
COc1ccc(S(=O)(=O)N/N=c2/oc3c(OC)cccc3cc2S(=O)(=O)c2ccc(C)cc2)cc1OC	3037807	HIPYUXUBNFJHJU-OCEACIFDSA-N	544.607	3.394	0	1	KGAF	
Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(N(CC(=O)O)S(=O)(=O)c3cccc4cccnc34)ccc21	6183085	SAMMRXPDTIIEMS-UHFFFAOYSA-N	528.594	3.276	0	1	KGAF	
CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O	14958935	BOXKSUJUMGYENC-DPQOWFAMSA-N	535.563	3.159	0	1	KGAF	
CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12)C(C)C	17545516	CYNVLFGDEQQUPE-LEEWXGEHSA-N	546.580	3.196	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1[P@](=O)(OC)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)NCC(C)C	26000564	CQUPDLMNSMWCST-BOCGEFBRSA-N	694.811	3.047	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)O[C@H]1CCOC1	27438037	PKJPLBXKJRGYRL-WPIHSSTLSA-N	558.675	3.497	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)c1ccc2ccccc2n1	27657268	YAXGRNOGUNEIBE-DPEZULJCSA-N	705.922	3.262	0	1	KGAF	
N=C(N)c1cccc(C[C@@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)c1	27896766	GOBFKUOZUDEDMD-OIKPOIBNSA-N	622.751	3.325	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1(O)CCCC1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1	28819933	DLBFUIMQYKOJSO-VGDDSONJSA-N	699.934	3.180	0	1	KGAF	
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCO)CC2)C1	29338101	ZUKYKNIWXRZXON-AVRDEDQJSA-N	542.727	3.411	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O	29398685	UVQRCXCXWPXVHU-JOFLVNNWSA-N	688.829	3.239	0	1	KGAF	
CCN(CCNc1ccnc2cc(Cl)ccc12)CCNS(=O)(=O)c1ccc2c(c1)OCCN2C	40393097	IBUNFWNZRSLFKU-UHFFFAOYSA-N	504.056	3.429	0	1	KGAF	
COc1ccc([C@H](CC(=O)N2CCN(Cc3nc(C(=O)N4CCOCC4)co3)CC2)c2cccc(F)c2)cc1	66259348	SWJXMBXJXKTOLC-VWLOTQADSA-N	536.604	3.161	0	1	KGAF	
COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NC2CCN(C)CC2)c(C)c1C	71329719	BHFAKTJSTIEQNS-QFIPXVFZSA-N	508.084	3.374	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4ccc5[nH]nnc5c4)CC3)nc(NCc3ccco3)c2cc1OC	82118407	JKUVFOVQNFIKNA-UHFFFAOYSA-N	514.546	3.086	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	82198473	MCMXRSQXGBISAF-DJESZUOASA-N	525.646	3.327	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)C(=O)c1ccccc1	82209485	XKBCVGUBPGOTJX-QKDODKLFSA-N	521.658	3.175	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccccc1	82237064	NVGJONLVHMQLJH-RPBOFIJWSA-N	527.065	3.353	0	1	KGAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	85552265	GIQXKAXWRLHLDD-VOJQCDQYSA-N	552.705	3.424	0	1	KGAF	endogenous,in-man
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	95544650	XGOFEAGVTCKQCQ-GKIJYFSTSA-N	833.081	3.285	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95599538	MGSCZTDFMFVTBN-BOSRLCDASA-N	615.774	3.266	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CCOCC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95859275	ZEKILAREJWKWNV-HKARXFIJSA-N	557.648	3.041	0	1	KGAF	
CCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccccc1OC)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95868712	OLGKROVUFNKNFR-DEOSSOPVSA-N	527.687	3.428	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@@H]32)cc1	95885470	GFCPJFACKGWXQD-PBIIQAGSSA-N	557.496	3.306	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccccc4F)O[C@H](CO)[C@@H]2O3)c1	95901830	UQAGOAYYXRCKNS-QUPYCJFYSA-N	556.612	3.336	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@H]2CO)cc1	95905964	JWVVFDDRMVPVTB-DQLDELGASA-N	501.432	3.195	0	1	KGAF	
CN1CCN(c2cccc(Nc3nc4c(NCc5ccccc5CN(C)S(C)(=O)=O)cccn4n3)c2)CC1	96169679	BYGYBYAJUHLQRR-UHFFFAOYSA-N	534.690	3.228	0	1	KGAF	
O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)nc(N3C[C@@H]4CC[C@H](C3)O4)n2)cc1	100103002	JFCKMBPGXIYQDH-CWBXHPNXSA-N	514.590	3.313	0	1	KGAF	
CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)[C@@H](c1ccc(F)c(F)c1)N1CCN([35S](C)(=O)=O)CC1=O	101273872	RATQHHUOBPYUKD-WYZBOAHYSA-N	625.612	3.009	0	1	KGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3sc(CN4CCN(C)CC4)cc3n2)cc1	101306878	QYBNTJVELFYLOM-WOJBJXKFSA-N	507.664	3.225	0	1	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1OC	104214015	UKGABCHNVRTEHH-XNMGPUDCSA-N	588.547	3.378	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cc5cccc(OC)c5o4)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105131856	LZWZKKIDRGWNPO-AZUAARDMSA-N	574.638	3.491	0	1	KGAF	
NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1	144380812	SAJAWNZBKHGJOW-NSOVKSMOSA-N	567.646	3.239	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(C(N)=O)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)CC=CN6CC[C@]43[C@@H]65)C2)C1	169291686	GXXSFMXWFCGFMQ-GBCWRELTSA-N	854.014	3.437	0	1	KGAF	
CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	169364447	HFPAZJMZLASUCD-ZKFCPELASA-N	752.851	3.483	0	1	KGAF	
COc1cc(C(C)C)c(Oc2cnc(NC(=O)CCC(=O)O)nc2N)cc1I	202440042	JVEIUYRWFBGWRA-UHFFFAOYSA-N	500.293	3.391	0	1	KGAF	
CCN(c1cc(-c2ccc(CNC[C@@H](O)CO)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1	205714494	PONARLGEYUDIHB-MUUNZHRXSA-N	576.738	3.345	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@H](C=C(COC(C)=O)[C@@H](OC(C)=O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)[C@@]1(C)COC(C)=O	238742073	XMPGMPGSZRUCAL-VZRTWPMGSA-N	572.651	3.017	0	1	KGAF	
CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O	255243151	NCPUFUMYGPQEOY-IOJKHVKYSA-N	692.887	3.053	0	1	KGAF	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCCc1ccc(S(=O)(=O)NC(=S)Nc3ccccc3)cc1)C(=O)C2	299824172	GELMVJYKUDGXAW-UQBPGWFLSA-N	549.740	3.219	0	1	KGAF	
Nc1ccnc2[nH]c(CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)nc12	587221651	IQOVQYBVGQQUHL-KAYWLYCHSA-N	591.672	3.422	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@]2(CC13CCCCC3)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587307132	TWQRLBSYZVRYFP-BMIYUHSPSA-N	683.751	3.369	0	1	KGAF	
CCCCc1ccc([C@]2(CCCC(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587323145	YVUWZJPGTABMEG-VPBDRAKDSA-N	664.704	3.389	0	1	KGAF	
O=C1c2ccc(O)cc2O[C@]2(C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1	587358785	QJYDITSMIFXLSB-DLVCWLEWSA-N	646.576	3.119	0	1	KGAF	
Cc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C(=O)OC2CCC2)C[C@@H]2CCNC2=O)C(C)C)no1	653893454	PVSLITXZVHPSDM-LZIMUIKUSA-N	624.710	3.358	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)c1c[nH]c(Br)c1C	961949087	IINIECSLSINCGQ-VMODYCNZSA-N	553.457	3.041	0	1	KGAF	
COc1ccc2c(c1OC)[C@@](C)(c1ccc(S(=O)(=O)N(C)CC(=O)O)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963816594	FJTJFWPRJCFZRR-WJOKGBTCSA-N	605.669	3.421	0	1	KGAF	
CO[C@H](C)CN1C(=O)c2c3c(c(O)c(=O)n2[C@]12CC[C@H]1C[C@@H]12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772612865	DBVDNZRKBVBRKB-XGYNVNCWSA-N	515.969	3.118	0	1	KGAF	
CC(=O)N1CC2(C1)CN(c1ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc1)C2	1772656665	PAFJVDKCJYNSTF-UHFFFAOYSA-N	648.768	3.333	0	1	KGAF	
CC[C@H](C)[C@@H](OC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC	1857631455	NKGPNURNPPOXTJ-GUBAZUDTSA-N	889.104	3.296	0	1	KGAF	
COC(=O)c1ccc(/C=C/c2nc(N3CCC(CCNS(N)(=O)=O)CC3)c3cc(OC)c(OC)cc3n2)cc1	1857747517	LSASERLJWXKJDB-RMKNXTFCSA-N	555.657	3.004	0	1	KGAF	
CN1[C@H]2CCN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCc2ccccc21	2356290691	ZCUOTWCJNWTVCR-VTZPFEBOSA-N	500.565	3.448	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@](C)(O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)[C@H](C)O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1O	2356330857	VUUQBFRQJDQOPT-LPPGOEIRSA-N	949.141	3.454	0	1	KGAF	
CNC[C@H](NC)C(=O)O[C@H](C[C@H](CCC1([C@@H](C)O)CCCC1)OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CCNCC1	2356365691	QGVNVEWMEMXLHQ-IPXCCWATSA-N	591.790	3.076	0	1	KGAF	
COC(=O)C1=C[C@H]2[C@H]3CC=C[C@@H]([C@@H]1CC(=O)O)[C@H]2O[C@H]1O[C@@H](COCCC3)[C@@]23OC(CCCO)=c4[nH]c([C@@H](C)C5CCCCC5)cc4=C2CC[C@@]1(O)[C@H]3O	2356426443	ZCEMXPUILPSQML-PWJYYFMISA-N	751.914	3.318	0	1	KGAF	
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)(C)[C@H]5CC[C@@]43C)[C@@H]2[C@@H]1O	2356662082	BPRNBIVVHNFCPZ-JNHKIDNJSA-N	634.851	3.463	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](Oc3c(OC)cc4c(c3OC)[C@H](c3cc(OC)c(O)c(OC)c3)[C@H](CO)[C@@H](CO)C4)[C@@H](O)[C@H](O)[C@H]2OC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O	2356680577	MKRYDBNUNQEYOE-NWDHGUGXSA-N	934.941	3.467	0	1	KGAF	
CO[C@H](C[C@H](c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC1=O)c1c(O)ccc(C(C)=O)c1O)C(=O)O	2356819219	FAIBYFNCYHDHNL-CFJXPYFLSA-N	599.640	3.172	0	1	KGAF	
CC(C)[C@H](CCOS(=O)(=O)O)CC[C@H](C)[C@H]([C@H](O)CO)[C@]1(C)CC[C@@H]2[C@](O)(C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]23C)C1	2356825436	HSCMVFFGHOSMJT-WRKVIPBOSA-N	578.809	3.323	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@@H]2N[C@H](C)CC[C@H]2CC2=CCNC(N)=C2)c1O	2356831266	JNRRTNXQEHZVNQ-NAUMQNCTSA-N	682.859	3.482	0	1	KGAF	
CC(C)[C@H](C=C[C@H](COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)CO	2356845319	ODNAEMXHPXKRRS-STGMKNEJSA-N	624.815	3.031	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ncc(Br)cc2C1=O	61921553	ZITXSJDCJMRQIF-BIENJYKASA-N	509.376	3.367	0	3	KGAF	
C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1	777370	TVLGRKYJPDMRQK-SKCUWOTOSA-N	526.637	3.119	0	1	KGAF	
CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1	786896	OTQPCWSXXXRPDT-VSGBNLITSA-N	544.652	3.024	0	1	KGAF	
CCCC[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1)C(=O)O	28384639	UKZYOBUKMZMZIX-TUSQITKMSA-N	513.610	3.415	0	1	KGAF	
COC(=O)c1ccc2nc(C(=O)[C@H](Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)oc2c1	28757239	GYENOOFREWMDFR-QHCPKHFHSA-N	569.549	3.170	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1	28763069	YLZJDTWDUXGNGQ-ICBMWYIYSA-N	667.848	3.332	0	1	KGAF	
NCCOCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(NC(=O)c2cc3ccccc3s2)CCc2ccccc21	28825178	OLKKHIHOJAUDLW-GVYVVWIYSA-N	614.768	3.308	0	1	KGAF	
NC(=O)CC[C@@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29561769	QXYSJPMGIVOYKS-IZLXSDGUSA-N	588.108	3.201	0	1	KGAF	
CCOC(=O)[C@H]1CCCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4cc(C)ccc4C)cc3c2=O)C1	34138818	MKUYDALUVKXYHK-IBGZPJMESA-N	525.627	3.385	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)O3)cc1	95751387	IUQZJOHZICLGIR-LQZKXZFMSA-N	655.836	3.183	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)C(=O)c1ccncc1	95821953	ODNWKNHKBXENDA-SEAFADMZSA-N	656.806	3.184	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2	95860318	XJBAVDDPGMDHPR-GAKIBJFNSA-N	585.683	3.476	0	1	KGAF	
COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1	95893247	VRPVHEJOGHTQDQ-GGBSJPMNSA-N	537.613	3.470	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1	95899422	CDCQWOHUAJQMFS-BQGNDZODSA-N	526.586	3.327	0	1	KGAF	
C[C@]1(C(=O)N2CCOCC2)CO[C@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CC4)n3)[nH]2)OC1	100960631	ULRSAEGQRXPUCU-HNKWHGCMSA-N	522.581	3.405	0	1	KGAF	
NC(=O)OC[C@H](CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1C(F)(F)F	113413115	VTNGPTMGAMBQQJ-KSSFIOAISA-N	609.911	3.303	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C[P@](=O)(O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O	150544857	HPZGANFHMGQHPX-KHLMYIKTSA-N	913.071	3.413	0	1	KGAF	
O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3)s2)s1)[C@H](CO)c1ccccc1	169697677	VVBIAVOXBJFRGV-BGYRXZFFSA-N	584.749	3.337	0	1	KGAF	
CO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C	195198281	GJJQYFDKLNVNHI-CJRSAZIUSA-N	507.631	3.450	0	1	KGAF	
CC1=C[C@@H]2O[C@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OCC/C(C)=C/C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1	255222415	KEEQQEKLEZRLDS-GRUUNIKQSA-N	514.615	3.343	0	1	KGAF	
CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3[C@@]2(C)C(=O)O)[C@@H]2CC[C@H]([C@H](C)[C@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]2(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]1O	255260196	PXTVFQXMKYZJEC-MBEBBQOMSA-N	693.919	3.389	0	1	KGAF	
CO[C@]1(CC[C@H](C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@@H]3[C@H]4CC[C@H]5CC(=O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2[C@@H]1C	257384131	BDENGJXHUIIQRH-ISPHIDKCSA-N	608.813	3.435	0	1	KGAF	endogenous,in-man
CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O	299863539	PJNRWLKSWTWXBR-FETRQNOVSA-N	787.019	3.361	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O)OCc1ccccc1	299882280	PKUUNAZCWQSBTQ-XDZVQPMWSA-N	529.678	3.289	0	1	KGAF	
COc1nc(-n2cnc(C)c2)ncc1-c1cn([C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1	473083957	PUPGDBNPENFDOY-IBGZPJMESA-N	516.459	3.460	0	1	KGAF	
CC1(C)[C@H]2CC[C@]1(C)C[C@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](Cc1ccc(=N)[nH]c1)C(=O)O	473113280	IHZPIKIYQNIWSX-VGOMJOASSA-N	513.683	3.459	0	1	KGAF	
O=C(Cc1ccccc1)Nc1nnc(O[C@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1	584905244	JGTIIKRXHSZCBG-SFHVURJKSA-N	521.628	3.410	0	1	KGAF	in-vitro
COC(=O)c1cc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@@H]3O)[nH]c2cn1	586906505	DYELQDFETOSNQL-AHCMUWJDSA-N	595.693	3.142	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c4ccc(Cl)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586936901	OSLFTKSRVJEMJH-XMMPIXPASA-N	693.229	3.269	0	1	KGAF	
COc1ccc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1	586948736	UNFKNTCIUPNFGY-UHFFFAOYSA-N	537.417	3.449	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c2)cc1	586953900	RSWNBUUJUJWRJY-KHPPLWFESA-N	613.674	3.108	0	1	KGAF	
O=S(=O)(Nc1ccc(I)cc1)c1cc(-c2nc3c(O)nc(O)nc3[nH]2)ccc1Cl	587184830	GDJDREHEOFMEQJ-UHFFFAOYSA-N	543.730	3.490	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(=O)c4ccccc4-c4cc(Br)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284193	XCDQONMNHGBOPW-LIZXJDQFSA-N	703.494	3.417	0	1	KGAF	
CCCOc1c(Cl)cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587285812	VEFLTXLQSJCPJV-LUPWXANFSA-N	645.057	3.088	0	1	KGAF	
C[C@H]1C[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cccc(Br)c21	587285957	KIYIQIXKYURPQZ-VPEMPAKASA-N	641.467	3.061	0	1	KGAF	
Cc1ccc(-c2cccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)o1	587316591	QSSWNGBGIWRRRC-NSBDNBHFSA-N	602.592	3.206	0	1	KGAF	
COc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OCCCCNC(=O)OC(C)(C)C	653691207	DCCZNCXKSZEOAT-UHFFFAOYSA-N	506.567	3.377	0	1	KGAF	
CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(CN4CCN[C@H](C(F)(F)F)C4)cnc32)C1	1772647854	XRUCFBFUMPJGAQ-QHCPKHFHSA-N	605.061	3.184	0	1	KGAF	
COCC(=O)N1Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2C[C@@H]1C	1772648211	WMGUSMNEKHKMHA-AWEZNQCLSA-N	511.520	3.399	0	1	KGAF	
CN(C)CCCCCNC(=O)c1nn(C)cc1NC(=O)c1cccc(-c2ccnc(NCC3CC3)c2)n1	1857535030	FVTHPBDCWNKUGH-UHFFFAOYSA-N	504.639	3.413	0	1	KGAF	
CC(=O)Nc1ccc(S(=O)(=O)N(CCO)c2ccc(N(CCO)S(=O)(=O)c3ccc(NC(C)=O)cc3)c3ccccc23)cc1	1857592385	ZYRDPFCAKZPYKL-UHFFFAOYSA-N	640.740	3.132	0	1	KGAF	
CO[C@@H]1[C@H]2C[C@H]3C(C)(C)O[C@@](CC=C(C)C(=O)O)(C2=O)[C@]32Oc3c(C[C@H](O)C(C)(C)O)c4c(c(O)c3C(=O)[C@H]12)C=CC(C)(C)O4	2356386843	YACUINUOCLLMGT-NRGROEFWSA-N	626.699	3.383	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)N[C@H](Cc2ccc(OCC=C(C)C)cc2)C(=O)N(C)[C@H](C)C(=O)O[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C	2356515476	QETFLADPCPUPIM-GHIGCJBFSA-N	759.945	3.443	0	1	KGAF	
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	2356538919	VWMXIQGHTIEPIT-NIJXNBFTSA-N	562.696	3.160	0	1	KGAF	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@H]3C[C@](C)(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@]3(C(=O)O)CC[C@]21C	2356618935	OZBCNHSINXPGIA-BPLHXEQISA-N	650.850	3.003	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)NC(=O)[C@H]([C@H](C)OC(C)=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C	2356822480	FVYMRVAKZSUKNW-ZARUXNFXSA-N	812.018	3.112	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1	95571400	HDWGWTYDTDHGLT-KYTVRQNUSA-N	546.686	3.016	0	3	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cccc(C)c3NC(=O)[C@H]2CC(C)C)cc1	786667	NEWCSEFTEMMIMT-AOYPEHQESA-N	522.646	3.002	0	1	KGAF	
CC(C)O[C@@H]1[C@@H](COC(=O)CCCC(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1OC(C)C	26254294	MLTIRIPPEVCTBF-SZDOWUDVSA-N	612.640	3.460	0	1	KGAF	
CC(C)(N)CC(=O)N[C@@H]1C[C@@H](O)c2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O	28261391	GLUBWGLSMAVPJR-ILBGXUMGSA-N	525.613	3.116	0	1	KGAF	
CC(C)(N)CC(=O)N[C@@H]1C[C@H](O)c2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O	28261397	GLUBWGLSMAVPJR-NOZRDPDXSA-N	525.613	3.116	0	1	KGAF	
CCCCN1C(=O)N(Cc2cccc(C(=N)NO)c2)[C@H](Cc2ccccc2)[C@H](O)CN1S(=O)(=O)c1cccc(N)c1	28364580	XBJUDZGAWCNRRT-KAYWLYCHSA-N	580.711	3.189	0	1	KGAF	
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cccc(Cl)c1Cl	28766602	JPNFVPBREXKKLB-UHFFFAOYSA-N	518.735	3.357	0	1	KGAF	
CCOC(=O)c1ccc(/C=C/C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1	29549819	LBDAYFJGNYYDOE-KNOIDWELSA-N	567.605	3.281	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1ccccc1	43101179	ILEHDAFSRGLORI-FXZOGHEHSA-N	546.664	3.202	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4o3)sc2C1	49767136	PGHUVZYEMDTBOA-VDZJLULYSA-N	544.077	3.316	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)[C@H]3OC(C)=O	49777997	VUXZIMAQBPJZQB-YIBJYTJTSA-N	610.656	3.000	0	1	KGAF	
CC(C)(C)NC(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1)C(C)(C)C	49889284	BYPIFVHCIKCYHF-HPSFBBAHSA-N	722.928	3.221	0	1	KGAF	
COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@H]3CO)cc2OC)ccc1O	71316644	LCXGTSCVCJANHX-KJHSWGIISA-N	584.618	3.115	0	1	KGAF	
COc1ccc(CCCC(=O)NCCCNc2nc(NC[C@@H](C)O)c3cc(OC)c(OC)cc3n2)cc1	82118757	XJDFONFNNGRNDT-GOSISDBHSA-N	511.623	3.389	0	1	KGAF	
COC(=O)c1ccc(SCC(=O)Nc2cc(Cl)c(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc3cc(F)cc(-c4ccc(C(=O)OC)cn4)c3)cc2OC)nc1	95595604	MWWCGLWMUCXLHT-NCDPTZDWSA-N	775.208	3.183	0	1	KGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95726662	NZHPTOYOWBWCFV-WOVHNISZSA-N	502.615	3.373	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1c(C)noc1C)O2	95754377	JIVQXSOFFQOXNC-JOWJHRDDSA-N	618.713	3.010	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95772968	RTHYFSWASVTFQP-UCTCLUAXSA-N	709.863	3.476	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95835389	WEVSNBNXLYPENB-YYDVJCTNSA-N	593.749	3.090	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)C2=O	95836995	PIEYFDPEULDOHU-CKJXQJPGSA-N	530.626	3.205	0	1	KGAF	
CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95857401	WFLFJSWGMBRYGM-UHYQSWOWSA-N	566.721	3.107	0	1	KGAF	
CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)c1cccc(F)c1)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95867809	VPMUVHDMQJJSFN-HSZRJFAPSA-N	529.634	3.199	0	1	KGAF	
COC(=O)c1c(CNC(=O)c2ccc(-c3nnn(C)n3)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1	96170249	UWRLMKVXAZVFLX-UHFFFAOYSA-N	563.496	3.312	0	1	KGAF	
Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	96226251	BGEFPQTXZJNKSN-ZFOYNVMHSA-N	607.756	3.426	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O	118528005	VNNVSLCPXHGTNE-SBUREZEXSA-N	535.066	3.422	0	1	KGAF	
COCCOC(=O)N1CC(N2CCC(c3cc(NC(=O)c4cnn5cccnc45)n(-c4ccc(C)cc4)n3)CC2)C1	142500001	GSFSORDIXZQLIK-UHFFFAOYSA-N	558.643	3.122	0	1	KGAF	
COc1cccc(F)c1CN1CC[C@@H](O)[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C1	147763791	DLVODAULAXDEPR-DNQXCXABSA-N	514.561	3.391	0	1	KGAF	
NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)Nc1cn(C(N)=O)c2ccccc12	148155491	UQOCPJMFGKJYEA-KUHUBIRLSA-N	504.469	3.429	0	1	KGAF	
CC(=O)c1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	169319467	DJKJNQXZDZNJFO-ZYADHFCISA-N	854.962	3.455	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)CC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)[C@@H](C)CC	201526231	OZWVDVFICMDPQD-YUQDWORRSA-N	732.964	3.110	0	1	KGAF	
Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(CCN4CCOCC4)c3)cc(N(C)C3CCOCC3)c2C)c(=O)[nH]1	205712423	COAKRRWWDXEIBX-UHFFFAOYSA-N	562.715	3.041	0	1	KGAF	
COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4[C@H](O)CO[C@@H]5C=CC=C[C@@H]54)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1	253861624	CTTOSOFVQNHZFT-AMKXVCHTSA-N	782.861	3.242	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4[C@H](O)C[C@H](O[C@H]5CC[C@@]6(COC(C)=O)C(=CC[C@@H]7[C@@H]6CC[C@]6(C)[C@@H]8[C@H]9CO[C@]8(C)O[C@@]76O9)C5)O[C@@H]4C)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O	255204722	CXQGCXRSBDXDEL-YPMSOVSISA-N	983.155	3.388	0	1	KGAF	
CCOC(=O)c1c(OC)cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc12	299861733	LXYNMZQDPFEWFU-UHFFFAOYSA-N	547.612	3.345	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(Cl)c(Cl)cnc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128002	GRCAMWHXSKPCTQ-CQJMVLFOSA-N	907.691	3.407	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(C)cnc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128235	KOWZMNORFVJYEO-FWEHEUNISA-N	887.273	3.062	0	1	KGAF	
COC(=O)c1cccc(-c2ccccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587307138	MCNRQLUOGSQPAM-YRQNYXDJSA-N	656.640	3.091	0	1	KGAF	
Cc1cc(C)c([C@@]2(c3ccc(C(=O)O)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)c1	587318670	KNHZMVBNFWKNAQ-DIZORBKISA-N	684.694	3.463	0	1	KGAF	
CCc1ccc(-c2csc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)n2)cc1	587320584	QBLZMUPBTPYQLZ-PMZIPTTOSA-N	633.675	3.323	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	587408787	OHFKNRGHNFFTDQ-LMITXQIUSA-N	741.702	3.102	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12C=C(C)CC(C)(C)[C@@H]2C(C)=O	961790320	UWYRDFNOYSUDSY-QEETYVBOSA-N	531.653	3.155	0	1	KGAF	
CC(C)c1nn(C)c2c1[C@]1(C=C3[C@H](CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)C[C@H]5[C@H](C)C(=O)O[C@@H]5C)CC[C@@]34O)[C@@]3(C)C[C@H](O)[C@H](O)C[C@@H]13)NCC2	962923927	ZGAOPULQKLKPIX-FUJPSWJISA-N	669.904	3.220	0	1	KGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(NC(=O)c4cccnc4)c(OCC(=O)O)c3)CC2)cc1	1772592862	WSFKXTJEXGHTGR-UHFFFAOYSA-N	554.625	3.095	0	1	KGAF	
Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c(F)c1	1772616246	HHUMMTOMWKWWQT-HXUWFJFHSA-N	539.633	3.342	0	1	KGAF	
O=C(Cc1cccc(OCCO)c1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(OCCO)c3)s2)s1	1857604536	WXXILGPFCAZEHF-UHFFFAOYSA-N	612.734	3.060	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCCC(=O)O)c(=O)cc1[C@H](NC(C)=O)CC2	2356409718	QKVXPSGSJRXTRY-GGAORHGYSA-N	569.655	3.281	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23CC[C@@H]4[C@H]([C@@H](C=C(COC(C)=O)[C@H](OC(C)=O)[C@]12O)C3=O)C4(C)C	2356454777	XLPLYIPUTHRBCU-MHEZZBEVSA-N	500.588	3.228	0	1	KGAF	
CC(C)C(=O)CC[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35[C@@H](O)C[C@@]12C	2356570944	APNOBRRKGDSVMK-YNIGFJCHSA-N	636.867	3.194	0	1	KGAF	
COC(=O)[C@]12Oc3c(c(O)cc(C)c3-c3ccc4c(c3O)C(=O)C[C@](C(=O)OC)([C@@H]3OC(=O)C[C@@H]3C)O4)C(=O)[C@@H]1CCC[C@@H]2OC(C)=O	2356867810	WWKVIWLYLGDPLC-GUJVJPDSSA-N	666.632	3.121	0	1	KGAF	
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCC(=O)O)c(P(=O)(O)O)c3)nc21	1554112	XHHPUQMHNMMJCE-UHFFFAOYSA-N	551.279	3.312	0	1	KGAF	
C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)c1ccc(F)cc1	14961368	XMAYUKKFZWBWNS-KHWNGSORSA-N	582.698	3.142	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCC(O)CC1	27309179	JDGJXKRLLUPBIT-UHFFFAOYSA-N	655.181	3.360	0	1	KGAF	
CCN(CCO)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC	70622135	QFNBIMZYKKIEQO-UHFFFAOYSA-N	537.596	3.439	0	1	KGAF	
CCC1([C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C2=C3CCC(Cc4ccccc4)=C[C@H]3C(=O)O2)CCCC1	85507690	BVSFCLOATBYIHO-SGDZTBBFSA-N	641.787	3.326	0	1	KGAF	biogenic,in-vitro
CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[S@@](=N)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	95547053	YNTRIKRNVQWHMV-YICRQZMBSA-N	646.858	3.120	0	1	KGAF	
COc1nc(N)nc2c1ncn2C/C=C/CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C	95559635	BRSRBSMFEUUOQN-CMDGGOBGSA-N	527.515	3.293	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C	95693879	CQZVRHUHRGDROH-YRNRMSPPSA-N	564.652	3.453	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95854173	GWWYTGVCATXFJT-QZTZHPFYSA-N	567.108	3.411	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1	95899301	OHODHYUDYLBOHG-JFXHBBLLSA-N	500.617	3.321	0	1	KGAF	
CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCCCCCc3ccccc3)O[C@@H](C(=O)O)[C@](O)(C(=O)O)[C@]1(C(=O)O)O2	100735221	NQKZCOPOYQXZLY-VSIUPUGGSA-N	608.681	3.154	0	1	KGAF	
NCCc1ccc(CC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)Cc5ccc(CCN)cc5)CC4)CCC3)CC2)cc1	150589463	XLQCDKFBSFWDOO-AQOCXMLWSA-N	690.886	3.127	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NC[C@H](O)COc1c(Br)cc([C@H]3CNC(=O)O3)cc1Br)=NO2	161733326	WZKUTASMIUOUPM-HUOCMSNQSA-N	775.039	3.270	0	1	KGAF	
Cc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cc(Br)cnc23)cc1	204754962	UUKKFKVIRUPCSM-UHFFFAOYSA-N	558.462	3.377	0	1	KGAF	
C[C@@H]1O[C@H](O[C@H]2C[C@@H]3[C@](C)(CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)CC[C@]34C)[C@]3(C)CC[C@@H]([C@@]4(C)CC[C@@H](C(C)(C)O)O4)[C@H]23)[C@@H](O)[C@H](O)[C@H]1O	255218959	HYBNLIADOXDSEB-ZSGWFCEZSA-N	754.999	3.027	0	1	KGAF	
CC(C)=C[C@H]1C[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2CC[C@]3(C)[C@@H]2[C@@H](C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)O1	255248879	NUMKZMRCFMHDGU-TVNMOFEKSA-N	636.867	3.312	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(Cl)c(Br)cnc4[nH]3)cccc12	586933979	AHHADANKFUEYEM-CQSZACIVSA-N	551.854	3.488	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccccn2)(c2ccc(Cl)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285807	ODJSVFPHIFGJGA-QVOCDDILSA-N	648.064	3.083	0	1	KGAF	
Cc1nn(-c2ccc(Cl)cc2)c(C)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286235	PYOXJHNGKLZEQY-CMGOAQFESA-N	651.068	3.093	0	1	KGAF	
C[C@]1(c2cccc(CCCCF)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290953	YLAKKPNGDIGRSS-JUWHKGNFSA-N	628.621	3.243	0	1	KGAF	
COc1cc(OC)cc(Oc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587305971	GZLVPLUKKNLRGV-NVGCTPTOSA-N	674.655	3.447	0	1	KGAF	
C[C@]1(c2ccc(Cc3ccccc3)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317558	KLOJECJXPPLJFD-BIUVMLSKSA-N	632.687	3.464	0	1	KGAF	
CCOC(=O)[C@]1(c2ccccc2SC)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963665667	HHUUYKJROROERY-MOMDTQCHSA-N	534.634	3.329	0	1	KGAF	
COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cnc(=N)[nH]c4)cc3s1)CCNC2	1857580112	LJYCZGBEVCMUQG-UHFFFAOYSA-N	509.661	3.105	0	1	KGAF	
CN1[C@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccc(C(F)(F)F)cc1	2356290688	ZCUOTWCJNWTVCR-GZGNHOFSSA-N	500.565	3.448	0	1	KGAF	
CN[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N(C)[C@H](C(=O)NCCc1c[nH]c2ccccc12)C(C)C)C(C)C)C(C)C	2356328247	QSUBRRUYBLMEBB-AIQXTLEGSA-N	598.833	3.225	0	1	KGAF	
CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@@H]1[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]12C	2356332985	LJJAQHAGUJRDBC-NJUSQJTASA-N	540.650	3.107	0	1	KGAF	
COCC=Cc1cc(OC)c2c(c1)[C@@H](CO[C@H]1O[C@H](COC(=O)C=Cc3ccc(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](c1ccc(O)c(OC)c1)O2	2356333403	QZWNUNCNLGNDHG-SFBJPVPJSA-N	710.729	3.081	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@H]2C=C3[C@@H]4CC(=O)O[C@H](C5=CC(=O)O[C@@H]5O)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C	2356404765	WJECNELINURYJS-BQRUZEQASA-N	586.678	3.445	0	1	KGAF	
N[C@@H]1CCC[C@]1(C[C@@H]1c2cc(O)c(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2N(C(=O)C=Cc2ccc(O)c([C@@H]3CC[C@H](CNc4ccc[nH]4)c4nc[nH]c43)c2)[C@H]1C(=O)O)c1ccccc1	2356505703	LWQGPZGLIURBNJ-BJZOFVDQSA-N	906.990	3.205	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@H]5C=CC=C[C@H]5[C@@H]4O2)C(C(=O)O)=C3C1	2356509706	YEJIVZORNMJEGV-KMAWCUDRSA-N	606.808	3.423	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356523002	CJPXTIQVDVNIPQ-UCTIRKTOSA-N	627.827	3.182	0	1	KGAF	
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](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	2356565287	UXWMRHWGZQOESZ-QBCTVHFRSA-N	822.046	3.026	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@H](C(C)=O)[C@@]12C	2356686153	UQJQTTWTWOTMGK-HHQWEPKESA-N	511.615	3.402	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O	2356751375	ZHRZJBVCMAGJJK-ZNHNOHBUSA-N	548.728	3.201	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5[C@@](C)(O)[C@@H](C)CC[C@@]5(C(=O)O)CC[C@@]34C)[C@@]2(C)CO)[C@@H](O)[C@H](O)[C@H]1O	2356752849	WYLAEPYZLFYENC-PNOQZKEFSA-N	678.860	3.182	0	1	KGAF	
COc1cc2c(-c3ccc4c(c3)OCO4)c3c(cc2c(O[C@@H]2OC[C@H](OC)[C@@H](OC)[C@H]2O)c1OC)COC3=O	2356780739	GFTARCNITMACOG-CLDJLRNHSA-N	540.521	3.049	0	1	KGAF	
CCN[C@H](CCC1=C[C](N)NC=C1)COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OCNC[C@@H](C)O)c3)O2)cc(OC)c1O	2356853230	MJXCHGKQGMKVAE-AQHINQPQSA-N	655.813	3.255	0	1	KGAF	
O=C(C[C@@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)NCCO	61948566	UTXXBPIQUMLLMT-PDAVNALMSA-N	510.606	3.110	0	3	KGAF	
C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1	72105137	ZASNBISMAYAWCZ-FQEVSTJZSA-N	574.103	3.314	0	3	KGAF	
NS(=O)(=O)c1ccc(-n2c(-c3cccs3)nc3ccc(I)cc3c2=O)cc1	1663523	XCCVNECOLPVDDK-UHFFFAOYSA-N	509.350	3.366	0	1	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)cc1OC	4205812	RLTKSTURWBGBGT-TZIWHRDSSA-N	527.799	3.337	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)OC(=O)CCN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)OC1=O	27645914	FLVYFTDNQYVWBZ-NFGXINMFSA-N	587.758	3.365	0	1	KGAF	
COCCOC(=O)N(C)[C@H]1CCC[C@H]([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1	29567494	RMIHUCKIXBQQLS-AWRGLXIESA-N	534.631	3.367	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)C[C@H]2CCC[C@H](NS(N)(=O)=O)C2)cc1	49734044	XWAZIGBGWMARQQ-AWCRTANDSA-N	664.891	3.050	0	1	KGAF	
CCOCCN(CCOCC)C(=O)c1cnc(NCCCOC)nc1-c1cc(OC)c(OC)c(OC)c1	82143693	CYFYOFZFRIUETC-UHFFFAOYSA-N	520.627	3.133	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C	82236069	XNEBFGGQFWHURI-FTBPSBKWSA-N	500.684	3.447	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](O)C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O	85541344	FOIOSVGAFMLLDU-XJQORQGESA-N	610.656	3.000	0	1	KGAF	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@@]4(O)Cc5ccccc5[C@@H]4NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95613384	QJGGNBNMRATHOK-JNXGOAMESA-N	819.901	3.186	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)C(=O)c1ccncc1	95753075	ODNWKNHKBXENDA-OODISRMCSA-N	656.806	3.184	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@H]1CN(C)S(C)(=O)=O	95826686	ICZDQWJYFSSVKG-ZOCZFRKYSA-N	572.606	3.461	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)NC3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	95833726	OEGNUPQTXRKXRQ-YYDVJCTNSA-N	517.671	3.411	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O	95847937	MJYNLHWFXPCVJP-HHJKRLRDSA-N	570.643	3.014	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2	104341679	QMPLOKJGPGOIMT-SEIBCYHCSA-N	560.736	3.402	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)CCc4ccc(F)cc4)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105133062	ZHCORRFLLXWVBJ-UNMCSNQZSA-N	550.635	3.194	0	1	KGAF	
COc1c(NC(=O)C(=O)c2ccc(OCCN(CCO)CCO)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O	117483979	QBISNYGDFHPMOY-UHFFFAOYSA-N	601.722	3.004	0	1	KGAF	
Cc1csc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)n1	118801944	CKUIHOJNZOXWKG-UHFFFAOYSA-N	502.608	3.207	0	1	KGAF	
Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C(C)C)C[C@]3(C)C(=O)NO)cc2)c2ccccc2n1	143303230	LVYVCWQPNWUJRK-VPUSJEBWSA-N	526.659	3.395	0	1	KGAF	
N#Cc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cnc1N1CC[C@@H](OC(F)F)C1	223208497	ZSJKDURWVGXFJO-OAQYLSRUSA-N	508.533	3.199	0	1	KGAF	
COc1cc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@H]3O)[nH]c2cn1	586910463	PATVAGVMVKQADG-ZMLJMZTKSA-N	567.683	3.364	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(-c4nn(C)c(C(=O)O)c4I)[nH]c3c2)cc1	587181235	OTIWFPNQSJIRQB-UHFFFAOYSA-N	553.338	3.076	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)OC)c(OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204988	MVKHVFZHWCHEFM-NGUAWCRTSA-N	619.675	3.380	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(-c4ccc(Br)cc4)nc4ncccn24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281178	ABWDNAPUDAFWLF-SGHWOQNYSA-N	718.513	3.109	0	1	KGAF	
CC1=COc2c(Cl)cc(Cl)cc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587284540	HGJAUAZLXJWQLG-QLMPGFIUSA-N	645.444	3.394	0	1	KGAF	
Cc1ccccc1CO[P@@](=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)C[C@@H]1O	653884756	KTTPEYDPMBXBSP-CBRVWVTRSA-N	519.466	3.176	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCC([C@@]3(C4C(=O)CCCC4=O)N[C@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)Cc4ccccc43)CC2)cc1	963666330	KOPQVKLSZYWHLL-OEZLWVFVSA-N	687.815	3.262	0	1	KGAF	
COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc2c1	1857628654	UADZRUIPMPRQCM-WNNHGYCCSA-N	740.880	3.192	0	1	KGAF	
Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCNc4cccc5c4C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1	1911584123	KVPIXXSMHHXIPO-NDEPHWFRSA-N	694.793	3.478	0	1	KGAF	
CCC=CCC=CC[C@H](O)[C@@H](C=C[C@H](CC=CCCCC(=O)O)OC[C@H]1O[C@H](OC[C@H](O)CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H](CC=CCCC)[C@@H](O)C=C[C@@H](O)CCCCC(=O)O	2356306041	ASTRKWZGTXVIKJ-IDQAUXRRSA-N	871.071	3.393	0	1	KGAF	
COC(=O)C1=C[C@H]2[C@H]3CC=C[C@@H]([C@@H]1CC(=O)O)[C@H]2O[C@H]1O[C@@H](COCCC3)[C@@]23OC(CCCO)=c4[nH]c([C@H](C)C5CCCCC5)cc4=C2CC[C@@]1(O)[C@@H]3O	2356426441	ZCEMXPUILPSQML-JXHTZJOISA-N	751.914	3.318	0	1	KGAF	
CC[C@H](C)CC(=O)O[C@@H]1[C@@H](O)O[C@H](COC(C)=O)[C@H](OC(=O)C[C@H](C)CC)[C@H]1OC(=O)C[C@H](C)CC	2356519410	ADEGLCXNAWGCKW-UZMFIQNBSA-N	516.628	3.311	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CCOCC3)c(=O)cc1[C@H](NC(C)=O)CC2	2356761780	BMFNSSAVBUCPHG-VWNXMTODSA-N	585.723	3.255	0	1	KGAF	
Cn1c(=O)oc2cc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccc(F)c(Cl)c3)ccc21	8598572	XKRBODAJVUKHCH-IBGZPJMESA-N	503.939	3.452	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2c(F)cccc2F)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	26668808	ARFWEJPKRPPMNX-ZBCLOIOMSA-N	649.783	3.145	0	1	KGAF	
C[C@@H](NC(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1	27216151	HWQQGRXDDDFVSU-WTIAFYNJSA-N	659.618	3.104	0	1	KGAF	
COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O	28954135	VZQKKUBOCNHUBE-DQEYMECFSA-N	518.515	3.326	0	1	KGAF	
CCCCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2O[C@@H](/C=C/c3ccccc3)O[C@H]21	29134891	HDOZVFNCKJHRKN-BAOVVDKOSA-N	588.558	3.358	0	1	KGAF	
CC(C)NC(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1	42876990	PFICRHHQMIMXMD-PAXLWEDBSA-N	557.120	3.487	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](CO)C3)cc(-c3ccccc3)n2)CC1	49763068	GOYTYHASLSAVTG-OZXSUGGESA-N	609.724	3.001	0	1	KGAF	
Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	58592757	AHCLHJFPKBHMDV-SVBPBHIXSA-N	601.704	3.315	0	1	KGAF	
C[C@H](O)CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2F)CC1	73156583	SZRIHXIBDWPIKZ-IBGZPJMESA-N	553.664	3.178	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(OCC(=O)O)c1	95609620	NESGNQWWRZOIPE-XYPUQJIVSA-N	836.000	3.166	0	1	KGAF	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2	95692809	QTXSGNVPDCTZEW-FTRWYGJKSA-N	509.591	3.207	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O	95752894	LNVPLDSXTNAJPQ-IFVFNEAISA-N	709.863	3.476	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(-c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95810343	ZPLCMIODQNWCIY-UNVFRBQDSA-N	539.654	3.298	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95849208	KEJFTVNXBCIWBZ-GUXCAODWSA-N	516.561	3.238	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C)OCCCC[C@H](C)O2	95855966	NWAFLBVTFDLZLX-NXHWOCBTSA-N	580.748	3.449	0	1	KGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1	104332112	ASPKRMLNLQAJQS-URLMMPGGSA-N	607.752	3.409	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104378759	CGQRYEABBBNVEF-VMPREFPWSA-N	607.752	3.472	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccc5[nH]nnc5c4)CC3)nc(NCCCN(C)c3ccccc3)c2cc1OC	105128059	YPORVDXFRPKMHS-UHFFFAOYSA-N	624.750	3.409	0	1	KGAF	
CC[C@H](NC(=O)N(C)C)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149168228	AKBJXQNRSUTPPR-SCWSEQNSSA-N	535.615	3.470	0	1	KGAF	
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2O[C@H](C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169334750	XMTXQDIZYVDCJX-PWBTVLIOSA-N	509.569	3.095	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C(=O)Cc1ccccc1)[C@@H](O)C(=O)O)C(C)C)C(=O)N(C)c1ccccn1	169359108	WVFVYHKXJBDHSE-CUEMQOIFSA-N	668.832	3.003	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)c2)CC1	169703432	QBVMNKUHILADBF-UHFFFAOYSA-N	594.756	3.249	0	1	KGAF	
O=C(Cn1cnc2ccc(-c3cccc(OC[C@H](O)CN4CCc5ccccc5C4)c3)cc21)N1CCOCC1	220904390	ABTMEYFSZRGPKR-HHHXNRCGSA-N	526.637	3.360	0	1	KGAF	
CC[C@@H](C)C(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O	238780176	AEIPVZFRFXDQPB-LDBIBUDWSA-N	632.703	3.305	0	1	KGAF	
C/C=C/[C@H](NC(=O)OC(C)(C)C)[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	299808479	VARMQVXHTWHHLL-XKFAPAIJSA-N	819.942	3.300	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	299886278	WXHJBHLWUOYYNI-CYXNTTPDSA-N	531.694	3.393	0	1	KGAF	
CN(C)S(=O)(=O)c1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1	587107573	CBLLZGXVDNZYDX-QGZVFWFLSA-N	502.540	3.358	0	1	KGAF	
Cc1c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[nH]c2ccc(Cl)cc12	587284529	HDUITXHIOIQXPE-UGECXMDZSA-N	610.015	3.080	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(-c4ccc(O)cc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587313483	BZHJFCHPDBZSRR-HJSWHDQHSA-N	614.603	3.010	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1cccc(C2OCCO2)c1)C1CCC1	961783402	INGPKHVWUSOCLT-RRURFNPQSA-N	583.685	3.467	0	1	KGAF	
COc1cccc([C@@]2(c3c(F)cccc3F)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)n1	961949168	IGHIDNDHVDAHSC-ZTMGNVKNSA-N	600.622	3.352	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1[C@H](CNC(=O)OC(C)(C)C)Cc1ccccn1	962046429	QXZLALRFKUEXKF-DFZCOPKLSA-N	615.731	3.198	0	1	KGAF	
Cc1cc(C)c(CNC(=O)c2cc(-c3cnc(N4CCNCC4)nc3)cc3c2[C@@H](C)CN3C2CCOCC2)c(O)n1	1772608466	YPAORUYRBZFOFV-FQEVSTJZSA-N	557.699	3.303	0	1	KGAF	
O=S1(=O)CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncccn4)ccc32)CC1	1911581854	JWYCILFNRIJQGK-GOSISDBHSA-N	568.599	3.445	0	1	KGAF	
C[C@H]1[C@]2(O[C@H]3C=C4[C@H]5CC[C@H]6Cc7nc8c(nc7C[C@@]6(C)[C@@H]5C[C@@H](O)[C@@]4(C)[C@]31O)C[C@H]1CC[C@H]3C4=C[C@H]5O[C@]6(O[C@@](C)(CO)C[C@H]6C)[C@@H](O)[C@@]5(O)[C@@]4(C)[C@@H](O)C[C@H]3[C@@]1(C)C8)O[C@](C)(CO)C[C@@H]2O	2356403225	CMSVQVJAHCFCON-ZREODSAOSA-N	945.204	3.382	0	1	KGAF	
CC1=C[C@H]([C@H](O)[C@H](C)[C@@]23CC[C@@]4(CO2)[C@@H]2CC[C@@H]5C(C)(C)O[C@@H]6CC(=O)O[C@@]65C[C@]2(O)CC[C@@]43C)OC1=O	2356558015	JMGKGIXAJGLKMN-YDZFUNGWSA-N	530.658	3.215	0	1	KGAF	
COc1c(C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@@H](OC(=N)O)[C@H](C=CC=C(C)C(=O)O)OC)c(O)c(NC(=O)CO)c2c1NC(=O)CS2	2356565616	FIUKMJFMFLNANA-DQSGWYEPSA-N	709.815	3.383	0	1	KGAF	
O=C(C[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCN1CCOCC1	95567827	FZIQQEJPDWWXKG-VPBGZUCWSA-N	619.807	3.052	0	3	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2	758318	BQFRTDOWSMVZAY-RPLLCQBOSA-N	537.657	3.449	0	1	KGAF	
CN(C)c1ccc(C2=NO[C@@H](c3cc(Br)ccc3F)[C@@H]2C(=O)NCCN2CCOCC2)cc1	4039189	ZLEUHNVIBMIMQK-GGAORHGYSA-N	519.415	3.194	0	1	KGAF	
CCN(CC)C(=O)[C@H]1CCCN(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C1	4048748	XNDFSPUDUVPWEI-NRFANRHFSA-N	520.634	3.262	0	1	KGAF	
CCOc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12	14141063	UEHPBBFVUYURNP-SANMLTNESA-N	549.605	3.350	0	1	KGAF	
CC(C)Oc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)CC1	26280211	FXVQHGIESKOKTM-XMMPIXPASA-N	542.636	3.187	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)O[C@H]2CCS(=O)(=O)C2)cc1	27185528	IUQIOINRWSUNRB-BDYUSTAISA-N	608.779	3.105	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@H](O)[C@@H](c1ccccc1)N(C)C	27312492	BAMOWEPNOWRITR-LGUCMKPVSA-N	683.795	3.390	0	1	KGAF	
COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)c(O)c(OC)c2)N1	28249467	OFIXSFIEEBNUCM-PPJWLVRDSA-N	545.592	3.101	0	1	KGAF	
COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1	28710175	LMTFGZLYPXNJRU-ITHJLQSDSA-N	647.729	3.223	0	1	KGAF	
COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2)c(F)c1	36161522	ABLYVJOFXZRDEU-UHFFFAOYSA-N	544.580	3.143	0	1	KGAF	
CC(C)[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	36191242	MDQKYAZAQYFQOX-UCWKTGAJSA-N	613.800	3.406	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C	49748445	JUXBXTDPLFNOCQ-NBQPNFJYSA-N	637.815	3.076	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	49778176	SZIMPGYQGJRODH-KWRMZWAXSA-N	662.787	3.372	0	1	KGAF	
C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2[C@H]3CC[C@@H]2COC3)n1	49793244	CKBQNLZZMPQJMA-ZFWHIUCFSA-N	615.739	3.067	0	1	KGAF	
O=C(CSc1ccc2ccccc2c1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CNC(=O)c3cccnc3)CS[C@H]12	58506215	KFLFJLQBRYIZNR-ZOHBHSSYSA-N	560.657	3.052	0	1	KGAF	
O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82085287	VGZKPMTYKTUPRA-HSZRJFAPSA-N	502.571	3.456	0	1	KGAF	
COCC(=O)N(C)CCN(C)c1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c(OC)cc2n1	82118209	QAJVHNPNSJOSIG-UHFFFAOYSA-N	536.677	3.265	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](C)CO)OCC	82213358	BSCQOWNKYSOXPD-NYVOZVTQSA-N	512.584	3.233	0	1	KGAF	
CCCCCC[C@@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)[C@@H](C)CC	83923503	KUQHIFVAWNVHTI-YDOGGIDRSA-N	534.606	3.092	0	1	KGAF	in-vitro
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)c3ccccc3)C(C)=C1C2(C)C	95541744	PZWMPQLHLZWVMM-XKAONGELSA-N	831.912	3.329	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95848086	KAIFSXNQEUFTRX-UYPAYLBCSA-N	615.709	3.485	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95849882	LKJDRHKGWARNGG-ZCCHDVMBSA-N	513.595	3.024	0	1	KGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCC4CC4)O[C@@H]2CO3)c1	95889003	ONYJIVQRGUCJNV-QQKQFIJSSA-N	507.587	3.244	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1	95900646	IOAZXSSJEHBWSP-OGMXRKNYSA-N	544.576	3.467	0	1	KGAF	
CC(C)(C)c1cn(C[C@@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](N)CO)s1	118247366	OBOWTKGVJJGOQQ-VSVSNYDVSA-N	501.571	3.484	0	1	KGAF	
CCOP(=O)(OCC)OCN1C(=O)N[C@@](CN2Cc3ccc(OC)cc3C2=O)(c2cc3ncccc3o2)C1=O	141885607	SBRHIILNYUWABY-VWLOTQADSA-N	558.484	3.395	0	1	KGAF	
CC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc([C@@H](C)O)c(C(F)(F)F)n1	147825384	WAZXSGZGKNWHSO-KZULUSFZSA-N	513.542	3.012	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4nccs4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O)[C@H]2C	169303666	DUEJQJCIWQIRDR-JTPMRJOKSA-N	755.032	3.491	0	1	KGAF	
Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN(C)C)C(=O)[C@H]24)c1	169308024	OMYYDNCOXUGSHA-DZHFTEOKSA-N	536.717	3.285	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C(=O)[C@H](N)Cc1ccccc1)C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1	169692101	GPFVOPSFMYGAFL-XTMUJBCUSA-N	827.936	3.439	0	1	KGAF	
CO[C@H]1/C=C/C=C(\C)C(=O)Nc2cc(O)c(NC(=O)C(C)=O)c(c2O)/C=C(\C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O	169718250	PGMXVLZIICQVSQ-TWVXGFIDSA-N	615.680	3.311	0	1	KGAF	
O=c1cc(N2CCN(Cc3ccc(F)cc3)CC2)n(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)c(=O)[nH]1	205360858	NMZNVRLHDXQARL-UHFFFAOYSA-N	601.660	3.362	0	1	KGAF	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CNC)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	253632373	AHKGBVVOFCTJKT-UQTGSVBUSA-N	723.009	3.260	0	1	KGAF	
C[C@H](OC(=O)/C=C/c1ccccc1)[C@]1(O)CC[C@]2(O)[C@]3(O)C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C	255282395	XYEAISIWVWEEAZ-KWPXHKGASA-N	676.803	3.317	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	261100013	GDWNAJGFHLZQOE-KQWHXJTKSA-N	812.018	3.091	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](NC(=O)CCc3ccncc3)C(=O)O[C@@]21C	299838359	UTJFSLNXCZEMMB-JQUGDYTFSA-N	759.938	3.055	0	1	KGAF	
CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2CCOCC2)c(F)c(N2CCCCS2(=O)=O)c1	299854279	XDMHWODWPLTACS-BDYUSTAISA-N	576.735	3.047	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	299878853	JVLLWWMOILOWLH-NHBVDDMBSA-N	514.579	3.293	0	1	KGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cncc(Br)c3[nH]2)c1	586944746	ZAYALSAWWULNOZ-UHFFFAOYSA-N	512.817	3.332	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CC1	587091037	GBGKWKCLVBAEMO-UHFFFAOYSA-N	548.584	3.389	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2ccc(Cl)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285349	KUSBCHLPJCZNJH-NDEKLWFNSA-N	633.049	3.493	0	1	KGAF	
C[C@]1(c2ccc(C(F)(F)F)cc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290182	UGLICPDHOYXTIW-MJCVKICDSA-N	638.975	3.484	0	1	KGAF	
Cc1nn(-c2ccccc2)c2nc(Cl)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc12	587290791	MHEVCOYACMEJQC-YULGHUALSA-N	688.089	3.333	0	1	KGAF	
COc1cccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1OCc1ccc(F)cc1	587293977	PLDZCQXJQWSJLR-KQIFFABSSA-N	676.646	3.364	0	1	KGAF	
COC(=O)c1ccccc1-c1ccccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308667	SRBZUDQWZZSFSR-YRQNYXDJSA-N	656.640	3.091	0	1	KGAF	
COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(S(=O)(=O)C(F)(F)F)cc4)CC3)oc2c1	653708754	OVGSLFQBPOHANJ-UHFFFAOYSA-N	512.506	3.426	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(COC(F)(F)F)c1ccc(F)cc1	961951889	OVQUYZYPQZYBMM-VBOOUTDYSA-N	573.543	3.297	0	1	KGAF	
CN(C)c1ccc(S(=O)(=O)N2CC[C@]34c5c6ccc(O)c5O[C@H]3[C@H](N(C)C(=O)/C=C/c3ccoc3)CC[C@@]4(O)[C@H]2C6)cc1	1772575676	OSSJIAORFUZFJI-PMGNNYPESA-N	605.713	3.135	0	1	KGAF	
CC(C)CNc1ccc(S(=O)(=O)NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1	1772593335	DGOQFXJBMQXIPB-YSSKZCQZSA-N	565.736	3.417	0	1	KGAF	
O=C(NC[C@@H](O)CO)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1	1772599498	HAIJTONPYJOFIJ-MRXNPFEDSA-N	509.925	3.062	0	1	KGAF	
COCCN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772631316	ZUMMUNSXBWVPKT-UHFFFAOYSA-N	632.072	3.251	0	1	KGAF	
C=CC(=O)N[C@H]1CCCN(c2nc(=Nc3ccccc3)[nH]c3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1	1857750838	WEFQZVAPJGXAMW-QHCPKHFHSA-N	564.698	3.352	0	1	KGAF	
COc1cc(C[C@@H](O)[C@@H]2C[C@@H](O)[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H](c3ccc(O)c(OC)c3)O2)ccc1O	1911583525	JOGJUJKPUGXGMB-SZCRWGOESA-N	542.581	3.416	0	1	KGAF	
CC1=C2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C	2356381072	ZMOGQUZDNDWVKU-OXXJRHSWSA-N	632.835	3.385	0	1	KGAF	
C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35[C@@H](O)C[C@]12C	2356594255	NGQQUQKNKAAOJS-GSSGCGBOSA-N	506.724	3.455	0	1	KGAF	
CC1(C)C[C@H](O)[C@]2(C)C[C@H](O)[C@]3(C)[C@H](C=C[C@@H]4[C@](C)(CCC(=O)O)[C@H]([C@](C)(O)CO)C[C@H](O)[C@@]43C)[C@@H]2C1	2356799205	UDEQLICEDFYIBR-AHNDNCKJSA-N	522.723	3.364	0	1	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C	203458129	HZFGNWQIHFJAOO-BGFIBNLPSA-N	581.666	3.473	0	3	KGAF	
COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC	4210076	OGBLKQQHYPHKDB-YFVAEKQCSA-N	501.967	3.243	0	1	KGAF	
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3Br)CC[C@H]12)c1ccccc1	26293116	VMLOXAIGIIGIDZ-OLMNPRSZSA-N	502.390	3.027	0	1	KGAF	
CC(C)OC(=O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12	26645031	NQXSBCTYTMQGGJ-LNEOWYLWSA-N	689.854	3.466	0	1	KGAF	
O=C(O)C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1ccc2c(c1)OCO2	26734282	RWBOWRDCKZVMOU-NZQKXSOJSA-N	544.564	3.422	0	1	KGAF	
N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N1CCC(c2ccccc2)CC1	27980097	PURSXEVTAUPBFJ-DEOSSOPVSA-N	507.660	3.156	0	1	KGAF	
O=C(OC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCCO)CC1	28827263	SKFSVRSCXGCDBK-XZOQPEGZSA-N	526.099	3.331	0	1	KGAF	
C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-n2ccnn2)cc(-n2ccnn2)c1	29129155	GHILKFUWMODLTJ-BNIKKZEQSA-N	533.612	3.160	0	1	KGAF	
OC[C@@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O	36272699	OBIGJKQYTBWBCG-KUZKVMKQSA-N	515.595	3.354	0	1	KGAF	
CC(=O)Nc1ccc(CN[C@@H]2C[C@H](N(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	40933974	GXMWJFIHTJCCIL-TZRRMPRUSA-N	533.595	3.151	0	1	KGAF	
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4C[C@@H](C)N[C@H](C)C4)cc(=O)oc3c2C)OC1(C)C	49616082	UYRGVXHRKXFYHU-ASRVTOAZSA-N	569.655	3.040	0	1	KGAF	
O=C(CN(c1nc(Cl)nc2c1ncn2[C@@H]1CCCCO1)C1CC1)N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1	64540310	SLUYHZLLWFCYJG-GMAHTHKFSA-N	579.061	3.342	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCCCCCCCCNC(=O)CC1CC(=O)NC(=O)C1	73386147	NZEVDZIJSCZVLI-LXWOLXCRSA-N	579.808	3.289	0	1	KGAF	
COc1ccccc1CNc1nc(N2CCN(C(=O)c3cnccn3)CC2)nc2cc(OC)c(OC)cc12	82118341	ROHBSBMSZRIXKF-UHFFFAOYSA-N	515.574	3.020	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1	82199304	UFFDFDKHEFWHTR-NOZRDPDXSA-N	514.619	3.480	0	1	KGAF	
COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@@]2(O)[C@@H](O)[C@@H](C(=O)NOCC2CC2)[C@@H]3c2ccccc2)cc1	84671728	VTPOYRYYQYJPIX-OKKCPBFVSA-N	547.604	3.420	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95537894	HKPDMGNOFMSZFO-KQXRJBDZSA-N	776.980	3.439	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2C[C@H](O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1	95538492	RPHMLZQVRGKSSS-AREMUKBSSA-N	792.903	3.088	0	1	KGAF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	95549012	BAKDJSLXIKPOKB-ZWLRHSLZSA-N	712.962	3.117	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccncc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95549520	JQAMJNREEFZFRH-OJAZTNHZSA-N	734.928	3.236	0	1	KGAF	
C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N2CCN(C)CC2)c1)c1ccccc1	95587329	WPEYCSORKJUASV-LDVROUIZSA-N	514.670	3.127	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1	95733044	AOAVRGNJVMAOBU-AXHZCLLHSA-N	516.664	3.101	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95836155	FKANFRXLPYFSCC-NOMHHCBYSA-N	617.746	3.037	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2	95852331	DPHASUMHFAYXMZ-YGKZAACZSA-N	544.653	3.134	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)CC1CC1	95861828	IWLVCZMDKVXRSC-ATLLOTDBSA-N	519.639	3.188	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@H]3[C@@H](CO)O2)cc1	95900309	WDVMFXWGGYMVKP-JZEPBHRJSA-N	509.603	3.460	0	1	KGAF	
CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](CN4CC[C@@H](O)C4)CC3)n2)CC1	100628610	XJPJXGHXHDQLSI-TZRRMPRUSA-N	517.678	3.126	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1	104947451	RWRLOVVERLIMET-SANMLTNESA-N	641.791	3.200	0	1	KGAF	
COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(F)cc(NS(C)(=O)=O)c2F)n1	149314410	IDDGSCPILQDMST-ZDUSSCGKSA-N	523.566	3.394	0	1	KGAF	
CCCCCCc1ccc(-c2ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1	150545646	NKPKKYSAQDTTSZ-KPAAZFCDSA-N	907.034	3.438	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	169341456	PXWCYYFVTRXISV-ORLJYAGLSA-N	825.094	3.375	0	1	KGAF	
CN1CCN(CC(=O)N[C@@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1	169356594	CJBMUHMUJCAWQQ-ZIQMFUFLSA-N	515.746	3.086	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C)cn1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1	202332116	HRMHLWUIRKPPQQ-WSWQODOOSA-N	823.074	3.310	0	1	KGAF	
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)[C@@H](OC(C)=O)C[C@]43O)C2)[C@@H]1OC(C)=O	255261303	QORPSFATKFHVRW-YKFROEQQSA-N	634.763	3.223	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N(C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](N)CCCCNC(=O)/C=C/c1ccc(O)cc1	261112787	IHDGRMXKGXPBRQ-NYJVAILUSA-N	853.974	3.309	0	1	KGAF	in-vitro
CC(C)[C@@H]1C(=O)N2CCC[C@]2(O)[C@@H]2O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)CN21	261170639	SXABZWSEWJTRJP-BAPFNDCCSA-N	626.596	3.276	0	1	KGAF	
CO[C@@H]1O[C@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O	299810289	QISQMCZIWCKFBI-UIYPPLJHSA-N	619.683	3.328	0	1	KGAF	
CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)NCCN3CCOCC3)cs2)ncc1Cl	299827115	OVOJQDBCGZKMOU-UHFFFAOYSA-N	566.109	3.318	0	1	KGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O	299877069	GRUOPCCKRJXKGY-RRPUWOKSSA-N	529.435	3.400	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc(Br)ccc2F)C1	299881786	OQQVSCREPFUBES-ODOSVJCGSA-N	517.399	3.483	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	299882857	QKPMPZHUGIXXBM-VTAPXXACSA-N	525.115	3.108	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	299885456	VNXRVSSLADSTRE-OSPRVTPDSA-N	553.700	3.445	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(C(F)(F)F)c2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290279	JIOZCUXJFWSRPL-IWSDUILQSA-N	624.948	3.309	0	1	KGAF	
Cc1c(OC[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCCC3	587312599	AWQGKMWHRHZMGF-XIMUWFBYSA-N	702.709	3.027	0	1	KGAF	
CCCCCOc1ccc([C@@]2(c3cccc(OC)n3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963203086	KTLISYVGTBEYRT-SBZVUBOMSA-N	515.614	3.432	0	1	KGAF	
CC(C)C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@](C)(Cl)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)C	1772617843	NNZAJJMHHFXHDL-ORPOOECOSA-N	587.994	3.364	0	1	KGAF	
O=C(CC12CC3CC(CC(C3)C1)C2)NCCCOCCOCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1857542434	OCEADRRXDVSTSC-RFRUVVDJSA-N	608.736	3.036	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2C[C@@H](C)OC[C@H]2C)CN1	1857634349	JEKSKAVJRYXSIC-PIXQIBFHSA-N	523.697	3.207	0	1	KGAF	
COc1cc2nc(/C=C/c3ccc(F)cc3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC	1857748502	PWFVPSFIXGCFDD-VMPITWQZSA-N	515.611	3.356	0	1	KGAF	
CC(C)[C@H](CO)NC(=O)N[C@H]1CC[C@@H](N=c2[nH]c(=N[C@H](C)CO)[nH]c3ccc(-c4cccc(F)c4)cc23)CC1	1857754942	IGRALYNTFKUOGA-PSRHSGHMSA-N	538.668	3.112	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)O[C@H]([C@H](C)CCCC[C@H](C)O)C[C@H](O)[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	2356323582	CBHIZUMFCYMQFI-OWSKVELVSA-N	532.722	3.477	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1OC[C@]23[C@H]4C(=O)C[C@]5(C)[C@H](c6ccoc6)CC(=O)[C@H]5[C@]4(C)[C@H](O)C[C@H]2[C@@]1(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3O	2356532057	PYOXOZWYWKTZHH-XPXKWBENSA-N	658.741	3.111	0	1	KGAF	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	2356739108	BLTYSATYRVZWPM-CVRJGYJLSA-N	506.518	3.064	0	1	KGAF	
CO[P@@](=O)(O)O[C@H]1[C@H]2O[C@H]([C@@H](C)C(C)C)C[C@@H](C)[C@H]2[C@@]2(C)CC[C@H]3[C@@H]([C@H](OP(=O)(O)O)[C@H](O)[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]12	2356806822	AIBDXIFUSYUCPT-OENZJYTOSA-N	734.735	3.300	0	1	KGAF	
CO[C@@H]1[C@H](CO)O[C@H](O[C@@H]2CC3=C4[C@H](O)[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C=C[C@H](C)C(C)C)[C@H](NC(C)=O)[C@@H]1O	2356807123	WDYVSHTYOLMIMV-RSZJZEEASA-N	663.893	3.089	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)C[C@H](Cc2ccc3c(c2)=CCN=3)c2cc(O)ccc2-4)ccc1O	2356814651	CJZBPNVDDSBFNR-RXJADNTOSA-N	579.649	3.478	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2C4=CCNC(N)=C4[C@@H](CCc4ccc(O)cc4[C@@H]2CO)[C@@H]2CCC4=C[C@H](N)NC=C4C[C@@H]2[C@@]1(C)O3	2356855910	RUNYRTOYGNKOMA-VQAIHHJZSA-N	820.940	3.491	0	1	KGAF	
C[C@@H](CC[C@H](O)[C@H](C)COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356870821	XUWXGHLEIPJJOU-FUCFMDTDSA-N	532.740	3.181	0	1	KGAF	
CCc1nc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cn2c1N(C)CCN1CCOCC1	61904583	IABJGIDSEREIEP-UHFFFAOYSA-N	504.679	3.060	0	3	KGAF	
C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCOCC1	64469023	CYCOJFNMNJRGCD-AMAWMVDHSA-N	539.032	3.216	0	3	KGAF	
COc1ccc(S[C@]2(C(=O)N3CCN(C(C)=O)CC3)CC(=O)N(C(=O)C3CC3)[C@@H]2c2ccc(OC)cc2)cc1	203470764	IAXPLYHEXOSPJO-GGXMVOPNSA-N	551.665	3.136	0	3	KGAF	
CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1	14961379	BSKMMOMBNBKWTC-JTOILGAVSA-N	584.714	3.024	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@H]2CC(=O)O)cc1	26176518	NLHZYYLMKDAOCA-HXUWFJFHSA-N	561.085	3.237	0	1	KGAF	
COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCN(C)C)c3c2OC(F)F)CC1	26837137	KSWXJPLKLVZJIR-UHFFFAOYSA-N	534.535	3.337	0	1	KGAF	
Cc1cc(N)cc(C)c1S(=O)(=O)CC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@H]21	27189240	YMSAOHMKFPUFAI-HWKKFYSMSA-N	665.809	3.237	0	1	KGAF	
Cc1cccc2c1[C@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1N2	27207824	BBOVGJPWQAJNJG-CCTARLMOSA-N	678.793	3.358	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)NC(C)(C)C	36191166	ALHNYWQZFSMNCF-PZXNIVHWSA-N	626.843	3.369	0	1	KGAF	
COc1ccc(N2N=C(S(C)(=O)=O)[C@H]3CCN(c4ccc(C5(CN6CCCC6)CC5)cc4)C(=O)[C@@H]32)cc1	40390809	DOZKWGKHXPBOML-LOSJGSFVSA-N	522.671	3.422	0	1	KGAF	
CC(=O)N[C@H](Cc1cc(I)c(OCCc2ccc(O)cc2)c(I)c1)C(=O)O	43323452	VNOPCJOOTXOOGA-QGZVFWFLSA-N	595.171	3.355	0	1	KGAF	
CC(C)C[C@H](N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1	45496045	ZLCVENSDUDRPGN-XZOQPEGZSA-N	520.505	3.374	0	1	KGAF	
CCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(CC)S(=O)(=O)CC2	49605168	VXDWLOITVGHSCA-LMSSTIIKSA-N	582.767	3.234	0	1	KGAF	
CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCC[C@H](O)C2)CN3c2ccccc2)cc1	66259054	SBUXDYNYTXVILE-SANMLTNESA-N	532.685	3.249	0	1	KGAF	
O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccncc3)CC2)cnn1-c1cccc(Cl)c1	71332342	YFWRXCQJEDBWNK-UHFFFAOYSA-N	530.050	3.254	0	1	KGAF	
CC(C)(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)[C@@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1	71333105	NCVRPJCPBRDPMA-XQFWJCPWSA-N	598.810	3.234	0	1	KGAF	
O=C(c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)N1CCN(S(=O)(=O)c2cccc3cccnc23)CC1	72116144	WLWPYUCTYGEBKE-UHFFFAOYSA-N	525.590	3.285	0	1	KGAF	
COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C	72135978	QGNXJAYDMNWLSW-UHFFFAOYSA-N	513.731	3.396	0	1	KGAF	
O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CCN(c4nc(NCCN5CCOCC5)nc(NCCN5CCOCC5)n4)CC3)c(F)cc2c1=O	95547926	ZHIMTUWPJCXWMX-UHFFFAOYSA-N	802.806	3.045	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)C3CCC3)c3ccccc3)C(C)=C1C2(C)C	95611379	XPNOVMCDWZCYMO-YYXVVQPZSA-N	831.912	3.222	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CCN(C(=O)c2ccncc2)CC1	95663197	NXAONDQDXIFKOW-RUZDIDTESA-N	532.641	3.058	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)C2=O	95833026	WJSZKGKLGIRMKW-XHNVNVPESA-N	526.634	3.297	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95850557	BXGPGKFCBHJKLK-IZVMNLJQSA-N	538.670	3.235	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3c(NC(=O)c4cnccn4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95854664	IKPZEKUFJVZNDI-GOHWNWGWSA-N	533.629	3.090	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O	95859943	NQBSYXGUJZNUSC-IOKPGSKQSA-N	553.656	3.133	0	1	KGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1	95885660	YFVNJWJCKWNIAW-LAJGZZDBSA-N	515.610	3.205	0	1	KGAF	
CC(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1	100628578	GKDIRDHQIHCEGG-BGYRXZFFSA-N	510.664	3.293	0	1	KGAF	
CC(=O)O[C@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	101177817	UDRTUFZNVUDRLU-CIRCQEDBSA-N	516.038	3.303	0	1	KGAF	
CCNC(=O)N1[C@@H]2CC[C@@H]1CN(C(=O)OC1([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2	101373491	WQUXILRTVPBVCS-GBEXAXCTSA-N	581.135	3.446	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21	104455070	WZYCRRAACPBPPX-SKBVVQJISA-N	618.797	3.469	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(C)C)C(C)C)C(=O)O	150527887	ZJLQKNGBXYDKJA-DHYTYFKNSA-N	871.045	3.136	0	1	KGAF	
COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)cc1	169350998	RFKZTLNYMPTTKB-DUFAVWELSA-N	564.727	3.355	0	1	KGAF	
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1	204154728	LRPXBEBEWLBXLL-DQEYMECFSA-N	751.886	3.389	0	1	KGAF	
Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@@H]4CN(C(=O)[C@]5(O)CCN(C(=O)OC(C)(C)C)C5)C[C@@H]4C3)nc21	208208404	KCMZRNMCBHBCHT-IKDMDFKBSA-N	539.677	3.015	0	1	KGAF	
C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@H]3CC[C@H]2COC3)cc1)C(F)(F)F	261193300	ZZNLIFRVTDBYJU-NNXSRULWSA-N	545.649	3.261	0	1	KGAF	
CCN(CC)[N+](=O)NOCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1cccc(Br)c1	377799893	YYEKXMKRXUPOCW-DEDYPNTBSA-N	527.417	3.366	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(CCO)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586910692	PNLROJUMTQOADK-MRZRDVPDSA-N	580.722	3.495	0	1	KGAF	
Cc1cc(Cl)c([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587283107	DLAOIJNYLUNAIU-CVIZDBQZSA-N	599.032	3.082	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(=O)N(CCc4ccccc4)c4ccc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286649	OJMXVUZEEQMHQN-QCFFNCGBSA-N	746.563	3.143	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc4c(c2)CCO4)(c2ccccc2Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287612	YNVUCMCESVFOBN-SCZJZVEPSA-N	675.086	3.428	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cc(Br)ccc2F)(C2CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291235	OKLLIJMHNBZIDN-PTCLSOGWSA-N	659.457	3.103	0	1	KGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587844761	OWDPTRUHMQHTRE-IHBAPIKQSA-N	523.833	3.257	0	1	KGAF	
CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2cccc(N)c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O	653784781	CZAITDMWZVDELI-UHFFFAOYSA-N	558.616	3.411	0	1	KGAF	
N=C(NCc1cc(-c2nccs2)ccc1N1CCCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1	653841653	MGSDXKPTVNLQBE-NRFANRHFSA-N	506.632	3.209	0	1	KGAF	
COc1cc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	962663888	JWMSQIVZWGKABO-CGONUNEUSA-N	533.625	3.446	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12CCN(C)C[C@H]2C(=O)OC	962987134	LTVSWQXDDGDTIA-IDISGSTGSA-N	515.006	3.335	0	1	KGAF	
Cc1cnc(Nc2ccc3c(c2)c(C(=O)C(F)(F)F)cn3C)nc1-n1cc(CN2C[C@H](O)CO2)c(C)n1	1772597128	LHMGCDLXAOCQAV-KRWDZBQOSA-N	515.496	3.368	0	1	KGAF	
CC(C)(C)NC[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC[C@H](CCN)NC(=O)c1ccccn1	1772625213	CJPACKCNGYGWFE-KJCFBLBQSA-N	578.846	3.359	0	1	KGAF	
CC(C)NC(=O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)ccnc2c1	1857588475	VNWNTQOMEIJFQD-AEFFLSMTSA-N	529.567	3.488	0	1	KGAF	
C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1	1857598699	LBQVETDLNFBCKF-SAYJAXGKSA-N	877.865	3.140	0	1	KGAF	
CC(=O)N1CCC2(CC1)N=C(c1ccc(-c3ccc4c(cnn4C)c3)cc1)N(C[C@@H]1CCN(C(=O)C3CC3)C1)C2=O	1857752672	PSMOEZPUOOVUGL-JOCHJYFZSA-N	552.679	3.469	0	1	KGAF	
Cc1cc(C(=O)N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5cc(F)ccc5nc4C(F)(F)F)CN3C2=O)no1	1857756656	MXUVYGOUNHBREQ-QFUNZJFDSA-N	791.781	3.235	0	1	KGAF	
CN(C)c1ccc(NC(=S)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	2356286059	NEAZVCFXRYQFAR-OPMJLWCUSA-N	520.747	3.030	0	1	KGAF	
CCCCC[C@@H]1C[C@]2(O)[C@H](O)[C@H](O)[C@H](Oc3cc(C(=O)O)cc4cc(C)c(C(C)=O)c(O)c34)O[C@@H]2[C@]2(O)CCC[C@@H]12	2356355088	DARRKIXYSHSMBZ-VPMJDSAYSA-N	572.651	3.443	0	1	KGAF	
Cc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@]4([C@]56C[C@@H]7C(=O)N[C@H](Cc8ccccc8)C(=O)N7[C@@H]5Nc5ccccc56)c5ccccc5N[C@H]4N3C2=O)cc1	2356388275	YQBJONUKEOFHQQ-AEAJBZJVSA-N	678.793	3.358	0	1	KGAF	
C[C@@H]1CC[C@@H]([C@H](C)[C@@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)C2)N(C)C1	2356678984	AJCZYFSHGSRKDD-WZFLIWAXSA-N	591.830	3.376	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCNc3ncccn3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2	2356762378	VNOTVVGONPZJBD-LXFBAYGMSA-N	604.708	3.318	0	1	KGAF	
CO[C@H](C[C@H](c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O)c1c(O)ccc(C(C)=O)c1O)C(=O)O	2356819220	FAIBYFNCYHDHNL-WVAUJHLCSA-N	599.640	3.172	0	1	KGAF	
CCCc1nn2c(O)c(C(c3ccc(C)cc3)c3c(O)n4nc(CCC)sc4nc3=O)c(=O)nc2s1	8829599	YFXABNDZVDRVCL-UHFFFAOYSA-N	524.628	3.420	0	3	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	72106077	NIUDDBFIHGCLHP-HOOSLVGPSA-N	576.716	3.351	0	3	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	4313593	APGQPSDEXFBANH-VPUSJEBWSA-N	546.624	3.006	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	4333034	PMGRGWXJSMMCLB-IXCJQBJRSA-N	560.651	3.396	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	4417110	GLSRERHLOFBTLW-ZNZIZOMTSA-N	525.646	3.012	0	1	KGAF	
COc1cc(C)c(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1C	28952424	RHWLLHKNCPYMQZ-NRFANRHFSA-N	536.595	3.250	0	1	KGAF	
O=C(C[C@H]1S[C@H](Cc2ccccc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12	29392122	YUFUNNZREPADLF-GRKNLSHJSA-N	574.747	3.197	0	1	KGAF	
C[C@H](Cc1ccc2c(c1)OC(C(=O)OC[C@H]1CCOC1)(C(=O)OC[C@H]1CCOC1)O2)NC[C@H](O)c1cccc(Cl)c1	29561084	AMOLEAUVLPOKDK-AXJZPPOTSA-N	590.069	3.221	0	1	KGAF	
COc1c(N2CCN(Cc3oc(=O)oc3-c3ccc([P@@](=O)(O)CP(=O)(O)O)cc3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	58469696	JCHBJHYOWONHRR-INIZCTEOSA-N	707.541	3.137	0	1	KGAF	
COCCN1CCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)c(OC)cc2CC1	72175287	CABVNJHMFKAWPR-NHCUHLMSSA-N	553.129	3.202	0	1	KGAF	
CNC(=O)CCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2cnc(OCCCOCc3ccccc3OC)nc2)C2CC2)c1	82140896	JXAILWZNSYJFGF-GDLZYMKVSA-N	665.191	3.299	0	1	KGAF	
COc1cc(-c2nc(NCC3CCCCC3)ncc2C(=O)N2CCN(C(C)=O)CC2)cc(OC)c1OC	82144052	WSLUBACIAGQPQE-UHFFFAOYSA-N	511.623	3.466	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)Cc2ccccc2OC)C1	82198859	XLWXGFDLQINOAA-FCHUYYIVSA-N	514.619	3.366	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C	82237197	SKZWGYWGXXWKHB-FYYLOGMGSA-N	507.075	3.402	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)O3)cc1	95750215	LRVBMWIPYPVUEO-OODISRMCSA-N	639.837	3.483	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2	95862075	DREOLLAWVILHHY-LJKQEARRSA-N	599.710	3.405	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	100335991	HPUYAVSHZWULCP-QRRVGDGBSA-N	578.670	3.373	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)O)cs1	104943609	WDKSSYZWHCFIRI-LJQANCHMSA-N	557.654	3.209	0	1	KGAF	
COc1cc([C@H](O)[C@@H]2C=C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3N2Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	116889658	APNCZYIIHWVGJK-GETZNYBYSA-N	560.563	3.480	0	1	KGAF	
O=C(O)c1ccc(NC(=O)[C@@H]2c3cccnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1	145860902	SZHKBCWSFBEOKI-OGZUKIFOSA-N	529.944	3.187	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1	150550370	DYVVNTASPJCVQR-GWOGNVLFSA-N	931.193	3.312	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)O2)c(=O)[nH]c1=O	195207656	AZWOZRYKHAVSSV-ZWKNTRTPSA-N	533.518	3.356	0	1	KGAF	
COCCN(CCOC)Cc1ccc2cc(C(=O)[C@@H]3C=NN(c4ccc5nc(C)[nH]c5c4)[C@H]3N)[nH]c2c1	205250729	NKOQGUAOVGXWMB-KDYSTLNUSA-N	503.607	3.037	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1	254200432	QMYRWKWZINECMT-NTMURZLJSA-N	641.547	3.320	0	1	KGAF	
COC(=O)/C=C\[C@@]12COC(C)(C)[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	255205860	DJFLHRMMRIDIKR-CQDHSQNWSA-N	586.634	3.455	0	1	KGAF	
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	255260615	QDYPTQWAAOGCJD-DTVIMQCESA-N	867.083	3.012	0	1	KGAF	
CCC[C@@H]1C[C@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@H](N[C@@H]3CCOC[C@H]3OC)C[C@H]2O1	261072629	AJCBTVQOEURVOB-DCTPNJRMSA-N	511.585	3.485	0	1	KGAF	
C[C@@]1(c2cccc(-c3ccc(C(=O)O)cc3F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291159	NXTNDXLZQDLJSS-JLJSDRHTSA-N	674.630	3.316	0	1	KGAF	
Cc1ccc(C(=O)Nc2cccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587297058	ZKKSGBLXCQCLHL-DPCMOAADSA-N	655.656	3.198	0	1	KGAF	
CC(C)c1ccc(C[C@@H](C)[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309479	CIWJARSWNNDRQT-VSUHBKPQSA-N	606.668	3.267	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12	587801997	JQFMYVQOVJXPPX-SYDQRWKJSA-N	544.289	3.047	0	1	KGAF	
CCO/C(O)=C1\C(C)=NC(=S)N[C@H]1c1cccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)c1	618009374	NYKYYJKNYKUCMQ-CZNAVJSXSA-N	528.767	3.467	0	1	KGAF	
C[C@@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O	1857621389	JGAQLDYDMSGDNB-SFHVURJKSA-N	523.411	3.022	0	1	KGAF	
C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(C(C)(C)C)n2)CC1	1857641757	ALAZHWIZHNQBFD-DEOSSOPVSA-N	519.690	3.228	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@]2(C)O[C@]3(O)[C@H](OC(C)=O)C[C@@H]4C(C)(C)[C@H](O)[C@H](OC(C)=O)[C@H](OC(=O)c5ccccc5)[C@]4(C)[C@@H]3[C@@H](OC(=O)c3ccccc3)[C@@H]12	2356330060	DSEMPJSEBYXTKS-NJDVWKHYSA-N	738.783	3.357	0	1	KGAF	
COc1c2ccc3c1O[C@H]1c4c(Cn5cc6cc[nH]c6c5)cc(O[C@H]5O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc4O[C@@H](Cc4ccc(cc4)CCO2)[C@@H]31	2356364139	UILZJWAVKOXJAL-HYKCMJEWSA-N	768.772	3.387	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@@H]3[C@]4(C)CC[C@H](OS(=O)(=O)O)[C@]3(C)C(=O)O[C@H]3O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]3O)[C@@H]2C1	2356469546	RMYFCGTYNZAFBT-OOCLMJPSSA-N	808.962	3.211	0	1	KGAF	
CC=CC=CC=CC(=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]1N[C@H](CCC(=O)O)C(=O)O	2356656083	QBDBVPLPOMHRPN-ASJZKVLUSA-N	644.718	3.166	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn([C@]34C[C@@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccccc34)c3ccccc23)NC1=O	2356657192	XGDLDPOMNWGMAL-XFTXBFCPSA-N	630.749	3.050	0	1	KGAF	
CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C	2356671463	AFXRHCWVBQOWMP-XAHPVOMJSA-N	638.883	3.296	0	1	KGAF	
CC=C(CNCC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)CC2=CCNC(N)=C2C2=CCC4=C2[C@@H](CC2=CN[C@@H](N)C=C2C4)[C@@]1(C)O3	2356812290	BTAYNUVYGZIEHA-BQNJVSSGSA-N	707.828	3.143	0	1	KGAF	
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)CC3=C(N[C](Nc4cccnc4)S3)[C@H](C)[C@H]2[C@H]1O	2356823569	YHUOXTBREYYDMC-DDFILRHXSA-N	514.716	3.006	0	1	KGAF	
COc1cc(OC)c2c(c1)O[C@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)[C@H](C(=O)N(C)C)[C@@H](O)[C@]21OC	2356870166	XOBIJETWWIODNM-TYRXYZALSA-N	535.593	3.410	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	61947696	KEJFTVNXBCIWBZ-RZQQEMMASA-N	516.561	3.238	0	3	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)N[C@H]1CN2CCC1CC2	26668963	PGNVZOWWCORLLI-LJADHVKFSA-N	754.011	3.333	0	1	KGAF	
COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(C)cc2)cc1	27102312	YFSMSVTWATWTTE-AHWVRZQESA-N	513.616	3.258	0	1	KGAF	
COC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC)[C@H](C)O)cc2c1	28086540	RXJWLXINMCQLTN-ODVBNYQTSA-N	737.847	3.333	0	1	KGAF	
CN(C)CCCOc1ccc([C@@H](NC(=O)c2ccc(-c3cccc(NC(=O)c4cnccn4)c3)o2)C(=O)N2CCNCC2)cc1	28396951	NUYDTCWXJYZXTB-SSEXGKCCSA-N	611.703	3.222	0	1	KGAF	
Cn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5nc6cc(Cl)ccc6s5)CC4)cc3)nc2n(C)c1=O	44308275	YSTDMWZJVOJXPJ-UHFFFAOYSA-N	594.097	3.397	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(COC(=O)c2ccccc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49898437	JPTHGURVMYCJBO-LFGITCQGSA-N	665.832	3.083	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	82199331	IJNCVEGCIKLSIG-XZOQPEGZSA-N	527.618	3.033	0	1	KGAF	
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](NC(=O)c4ccccc4)[C@@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95542864	RNAMJRRGAKLJRS-PWCAQIKPSA-N	811.881	3.165	0	1	KGAF	
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)nn2)[C@H]1O	95595055	ALXHMOBVFGATLU-YXBMSDDCSA-N	796.859	3.182	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C	95693525	CQZVRHUHRGDROH-GUXCAODWSA-N	564.652	3.453	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95753541	SFUGSXPFEQWGAS-CNFUJFEGSA-N	721.899	3.346	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95837890	YJZQJXHMOOPQPU-FXJWSJNKSA-N	604.129	3.175	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95849391	KFKIQILHOYPHKH-DPOKWSEZSA-N	524.618	3.428	0	1	KGAF	
CCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccc3c(c1)OCO3)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95868849	FQXHOLKOLBNYJX-QHCPKHFHSA-N	541.670	3.148	0	1	KGAF	
COC(=O)[C@H]1[C@@H](OC=O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)c(O)c2)[C@H]1c1ccccc1	95914864	XPXOKOTZMIKMIQ-WIKLWQFOSA-N	536.533	3.022	0	1	KGAF	biogenic,in-vitro
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O	96933696	KKTYZYHUPKXLPL-JNDSVOFMSA-N	631.795	3.225	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	100378170	LNOVPNDSNHOZQV-UMQWNRPGSA-N	619.737	3.096	0	1	KGAF	
COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1cccnc1	103264450	LEPAEWXGTXYMEY-UHFFFAOYSA-N	500.540	3.234	0	1	KGAF	
NCCCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	104349895	NBFAPVXZNNTWIE-VSGBNLITSA-N	549.716	3.129	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	104612300	KYRKQDLVLJXEBO-ULNSLHSMSA-N	575.662	3.348	0	1	KGAF	
CC[C@@H](COC)Nc1nc(N2CCN(CCNC(=O)CCOc3ccc(F)cc3)CC2)nc2cc(OC)c(OC)cc12	105127343	MAOHTKPJOVVEBM-QFIPXVFZSA-N	584.693	3.330	0	1	KGAF	
COc1ccc(F)c(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1	118800418	BRGQAIVRMIFYPX-UHFFFAOYSA-N	514.565	3.198	0	1	KGAF	
CCCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1	168826758	OBCCQWIGAUDFNW-YADHBBJMSA-N	516.731	3.311	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NC[C@H](O)c1cc(Br)c(OC[C@H]3CNC(=O)O3)c(Br)c1)=NO2	238762311	WKUSHGVKGFQCSJ-ALSCJBILSA-N	775.039	3.270	0	1	KGAF	
CC(C)[C@@H](C)[C@H]1O[C@@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)C3=CC[C@]12C	255197343	AWMJYQJDQCSNOK-GHZMHDFRSA-N	686.861	3.336	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2	299879495	KTQZGJOJSYERRA-IEIRFRATSA-N	500.684	3.366	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	299880306	MBBGKYRUQLOMEP-RQTOMXEWSA-N	558.075	3.327	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(Br)cc4[nH]3)cccc12	586938867	YZBOSZJXEMISPP-SFHVURJKSA-N	516.421	3.440	0	1	KGAF	
CCCCCOc1cc2nc([C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(C)=O)NC(C)=O)[nH]c2cc1Br	587226949	VXOHCMHFUIPQJU-XGHQBKJUSA-N	609.566	3.387	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCCc4ccc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281323	DIFFGGUYNRUTPH-YRVPZOQWSA-N	655.494	3.280	0	1	KGAF	
CCCCCOc1cccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587309401	SQRBJTWTPKOIQN-NSBDNBHFSA-N	608.640	3.206	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3cccs3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC	587616280	ZRFWQAWUCZHFFH-IQGLISFBSA-N	521.507	3.176	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1nc(C(=O)O)cc(C(=O)O)c1-c1[nH]c(C(=O)O)cc12	587806802	VVCKXGYBGSSQLI-GJAJDEHISA-N	544.289	3.047	0	1	KGAF	
CC(C)c1nn(C)c2c1[C@]1(C=C[C@@]3(C)C(=C1)CC[C@@H]1[C@H]4C[C@H](C)[C@@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]13Cl)NCC2	962904085	BEAITSBFDOAQML-LCNXKLRMSA-N	558.163	3.494	0	1	KGAF	
O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2cccc(OCC(=O)N3CCC(O)CC3)c2)N1	962929115	RJWFMDQFMSVHQH-XCZPVHLTSA-N	518.566	3.235	0	1	KGAF	
Nc1ccccc1NC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cnccn2)cc1	1772596636	AYYUSOBIYCFHTD-SANMLTNESA-N	533.592	3.450	0	1	KGAF	
NC[C@@H](O)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1	1772644112	QRDRACXRUZWUTE-QGZVFWFLSA-N	508.941	3.029	0	1	KGAF	
Cc1ccc(CNC(=O)[C@@H]2COCCCCCCOc3ccccc3C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1	1857560961	JYIINRSQFLSIQL-SVBPBHIXSA-N	594.753	3.416	0	1	KGAF	
O=C(Cn1cc(COc2ccccc2OCc2cn(CC(=O)Nc3ccccc3)nn2)nn1)Nc1ccccc1	1857569266	PTMJBOURYHBTLO-UHFFFAOYSA-N	538.568	3.305	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2[C@H]([C@@H]3[C@@]4(C)O[C@H](O)[C@]31[C@H](OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@H](C)C[C@]1(OC(=O)C(C)=CC)[C@@H]4O)C2(C)C	2356626285	RCPSEGYLRQOTBU-ROLFPAPXSA-N	632.747	3.392	0	1	KGAF	
O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@@H](O)[C@@](CO)(CC=Cc1ccccc1)O3	2356691365	HNNFSWQRCZRTCX-NLFWHDTNSA-N	518.518	3.122	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356747745	UQWJOPVYLXZYCS-IMTNULKISA-N	664.833	3.093	0	1	KGAF	
CC(=O)OC[C@]12[C@H]3O[C@@]4(C=C(C)[C@]1(C)[C@H](OC(C)=O)[C@@]3(C)O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@@H]1[C@@H](C[C@@]24C)OC3=O	2356755621	BPRFRXZPTGBRDQ-OOXPAWCDSA-N	574.667	3.026	0	1	KGAF	
CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	764903	NGCAZOSOVBAUBZ-RBBKRZOGSA-N	524.691	3.027	0	1	KGAF	
COC(=O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12	3913913	UQUFRFSCUYVXBM-VIPYWBAZSA-N	655.796	3.263	0	1	KGAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	3945998	AFTOYBSNHFSKRV-YRCZKMHPSA-N	640.781	3.483	0	1	KGAF	in-vivo
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c1	4380780	OPIRYKOVRALZTJ-DMDYGQEQSA-N	504.583	3.354	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	14414563	OMVRKRVDDRUXPW-WKFXKPPRSA-N	500.684	3.183	0	1	KGAF	in-man
CC(C)C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1	27408254	LKEAIRWHRIHIEF-ZWXJPIIXSA-N	626.798	3.485	0	1	KGAF	
CC(C)C[C@H](NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)C(=O)NCCCCN	36221201	JWKZUHLNUALVKF-KGHOJYLTSA-N	631.862	3.377	0	1	KGAF	
O=C(O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCC2CCCC2)CC1	45366781	WSFPOQJWAMIGPU-DEOSSOPVSA-N	522.602	3.183	0	1	KGAF	
CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)N[C@H](C(=O)OCc1ccccc1)c1ccccc1	49784773	TVCXLFIIKAXKBX-HNFJUSDZSA-N	569.639	3.314	0	1	KGAF	
O=C1CN(Cc2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C(=O)N1	72112670	WXPITSITALLSGL-MHZLTWQESA-N	527.662	3.159	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C	82165258	ZCQKTUKBRYKQDW-UKILVPOCSA-N	500.684	3.366	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	82236230	DAGBCRFACBUDFC-SVBPBHIXSA-N	536.673	3.185	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95608400	GDWNAJGFHLZQOE-UQMNKSLGSA-N	812.018	3.091	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)O3)cc1	95712175	FSMSFAKZRWTXCQ-UNVFRBQDSA-N	518.614	3.073	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2	95734792	PGLSEMLPCXRKER-QJMRKGMQSA-N	507.587	3.370	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)CCCN(C)C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95754937	JGLUJNCSNZAOKK-WENCSYSZSA-N	540.705	3.328	0	1	KGAF	
CCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)C[C@H]3C)c(C)n2)o1	103266223	RJGSIDJRNNLVKT-AEFFLSMTSA-N	569.114	3.491	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C	104338649	RRXDLSXIYPWQLS-DNQXCXABSA-N	546.709	3.300	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1	104338870	BGLQEWIHRXMCEL-DQEYMECFSA-N	584.739	3.017	0	1	KGAF	
COc1cccc(F)c1CN1CC[C@H](O)[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C1	147764031	DLVODAULAXDEPR-RPWUZVMVSA-N	514.561	3.391	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150554857	RDLLXEJCWOIDDT-KSUYRRFZSA-N	908.151	3.229	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@H]2CCCC[C@H]2Cn2cncn2)CC1)[C@@H]1Cc2ccccc2CN1	169364974	IGHTWKPRGHQWSS-OGAWYMSISA-N	590.172	3.077	0	1	KGAF	
NC[C@@H](C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](CN)c3ccccc3)s2)s1)c1ccccc1	169698039	VQTYJHZQUJTNCE-WOJBJXKFSA-N	582.781	3.270	0	1	KGAF	
CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)c3ccc(C(F)(F)F)c(F)c3)c2)c2cncnc21	169707822	IOIQGWGMZNFOBE-UHFFFAOYSA-N	517.439	3.167	0	1	KGAF	
CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNCC(C)(C)CN(C)C)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	222696749	YOBIVMOWMUQIMX-MJXUZWQSSA-N	546.774	3.375	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@H](CO)N(C(=O)Nc2ccc(C(F)(F)F)cc2)C3=N1	254013368	RGVUSFDMJYFPQR-BSBLBABLSA-N	558.513	3.073	0	1	KGAF	
O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	299823236	FFTCFWZLPZPKDW-UHFFFAOYSA-N	512.551	3.293	0	1	KGAF	
COc1ncc(-c2ccc3nc(NC(=O)NCCN4CCOCC4)sc3n2)cc1NS(=O)(=O)c1ccc(F)cc1	473112713	GCCYGPNWMFOFLT-UHFFFAOYSA-N	587.659	3.156	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)cc1[C@H](NC(C)=O)CC2	504693768	SDTYOGGPSQXNCM-BQTILPNVSA-N	628.726	3.471	0	1	KGAF	biogenic
COC(=O)c1cccc2c1c([C@@H]1Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)cn2C(=O)OC(C)(C)C	587298870	OIHIRSBLAKENSL-WLSVVNKVSA-N	719.696	3.162	0	1	KGAF	
COc1cc(OC)cc([C@@]2(c3ccccn3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1	961788118	QGOMMYQMGFCDLM-RRURFNPQSA-N	594.668	3.082	0	1	KGAF	
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COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2	95889349	JBTIQANUJJTSSX-JMUQELJHSA-N	515.994	3.012	0	1	KGAF	
O=C(N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	100367625	GQCWIZZVARXZGR-PPWLTJQLSA-N	547.516	3.192	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@H]([C@H]1CC=CCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104365180	XTJIQLPOHQLMNY-KWTBFXGESA-N	567.086	3.225	0	1	KGAF	
COCCOCCOCC(=O)N1CCCN(c2nc(NCCc3cccc(OC)c3OC)c3cc(OC)c(OC)cc3n2)CC1	105123040	KUTALMXZYYGQKG-UHFFFAOYSA-N	627.739	3.037	0	1	KGAF	
CN(C)c1nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@@H]3C2)cc(C(F)(F)F)n1	116823853	LYNRSBWPIBHOAS-GJZGRUSLSA-N	501.488	3.366	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1C1CCCCC1	118586540	PGOVADJXEQVJAD-BGYRXZFFSA-N	502.623	3.353	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@]5(N(C)C)C4)cn3)nc2n1C1CCCC1	118727749	SRXMHCDCBDEWCA-WINIVTDRSA-N	502.623	3.163	0	1	KGAF	
COc1ncccc1NC(=O)N1CCC(N2CC(CC#N)(n3ccc(-c4ncnc5[nH]ccc45)c3)C2)CC1	118799613	ZPSUVOGNAHWJDK-UHFFFAOYSA-N	511.590	3.451	0	1	KGAF	
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](COP(=O)(O)O)c1ccc(Cl)c(F)c1	144850923	VYJAHNDDTXRGGP-HXUWFJFHSA-N	524.873	3.387	0	1	KGAF	
COC(=O)[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(C)[C@H](OC(C)=O)CC[C@@H](C)[C@]23OC(C)(C)[C@H]1[C@H]3OC(C)=O	238749693	TYHOETIIVMWIDT-XMYOMTGUSA-N	516.587	3.478	0	1	KGAF	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	253670677	IMYCTGQFQWAFBO-LXZRQMPNSA-N	723.009	3.388	0	1	KGAF	
Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)CC(=O)N(C)C	299870716	WUNUIBAWTCRSLZ-AJQTZOPKSA-N	652.858	3.126	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(=N)N)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586912742	XABQFKGJPMARHE-TWCGEHBLSA-N	578.710	3.244	0	1	KGAF	
CC1CCC(NS(=O)(=O)Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)CC1	586952179	DHYPBTYZZWZOLN-UHFFFAOYSA-N	549.636	3.484	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)OC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204147	IUBNSBJGOQQVPH-KHKBPRLJSA-N	589.649	3.371	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OS(=O)(=O)c1cc(C)ccc1C	587314779	MXGLSOBSUREQED-KNMLIEANSA-N	736.748	3.030	0	1	KGAF	
Cc1cccc(-c2nc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cs2)c1	587319215	LUWDABFVZAQMNS-WSWROVAQSA-N	619.648	3.069	0	1	KGAF	
COC(=O)C(=O)C[C@@]1(c2cnn(C)c2)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21	962568562	IEVNFBVIRABEBY-HVIPQOSHSA-N	580.597	3.451	0	1	KGAF	
COc1c(N2C[C@@H]3CCCN(CCN4C(=O)C(=O)c5cc(F)ccc54)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	1857558670	WMNKTUQKCPPNQL-UPCLLVRISA-N	592.599	3.452	0	1	KGAF	
CC(C)C[C@H](O)[C@]1(O)[C@H](O)[C@H](COC(=O)CC(=O)O)O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H]1OCCc1ccccc1	2356297249	QQEOPSGSPDSSIV-DNWUNTFQSA-N	692.714	3.414	0	1	KGAF	
CC=C1CN2[C@H]3C[C@@]45c6ccccc6N[C@@]4(O3)[C@H]2C[C@H]1[C@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC	2356671095	NPAPHJSGCRCHBM-IROJGEQASA-N	532.593	3.490	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1	2356715642	NODOLTRBPIFGCQ-RWPJIMMISA-N	606.805	3.107	0	1	KGAF	
CC=C(C)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](C)C=C(C)C=CCC(C)=CCc1nc(OC)cc(O)c1C	2356730662	YOABQWAFUPWWEW-NRXOLIHVSA-N	547.689	3.273	0	1	KGAF	
COc1ccc(-c2oc3c(c2CC(=O)NCc2cc(=O)n(C)c(=O)n2C)C(=O)[C@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@@H](C)C3)cc1	2356767206	UJUDXUFGFZUMIX-JCYUZIAUSA-N	678.094	3.271	0	1	KGAF	
CNC[C@@H]1CCN(C(=N)NC2CCCCC2)C[C@@]12[C@H]1CC[C@@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1	2356818627	DUURFHCNXICHSE-IXIZXTQQSA-N	526.722	3.447	0	1	KGAF	
CC=C1CN2[C@H]3C[C@H]1[C@@]1(C(=O)OC)[C@H]2C[C@@]2(c4cc(O)ccc4N(C)[C@H]32)[C@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1	2356855149	QZYBQHBBKYUFTE-KPLUCXDYSA-N	576.646	3.296	0	1	KGAF	
COC(=O)[C@]12Oc3c(c(O)cc(C)c3-c3ccc4c(c3O)C(=O)C[C@](C(=O)OC)([C@@H]3OC(=O)C[C@@H]3C)O4)C(=O)[C@H]1CCC[C@H]2OC(C)=O	2356867812	WWKVIWLYLGDPLC-VDHXTKGHSA-N	666.632	3.121	0	1	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)nc4)cc3)[C@@H](CC(C)C)C2=O)nn1	72142559	HAROCCLCNNEWPN-VWLOTQADSA-N	591.134	3.203	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2	755966	ZTTBPXBBUFLALB-FQLXRVMXSA-N	554.691	3.369	0	1	KGAF	
CC(=O)N1c2ccccc2C2=CC3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4C21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31	5887207	BATGYPOYDXEYHJ-UJSINWCXSA-N	529.552	3.430	0	1	KGAF	
COc1ccc(-n2nc(C(=O)NC[C@@H]3CCCO3)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1	13491657	DFJPPDOTRUJQBY-QHCPKHFHSA-N	517.586	3.278	0	1	KGAF	
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	26155598	ZFZOHFAASQHWER-OJDZSJEKSA-N	697.789	3.337	0	1	KGAF	
C[C@H](O)CNC(C)(C)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O	26653384	SVVUPQGHOYWEIT-RXFWQSSRSA-N	553.667	3.247	0	1	KGAF	
Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(CC(=O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1	28475472	WDSHANHIKDRCCI-AZSCFGFUSA-N	713.832	3.323	0	1	KGAF	
CCOC(=O)C1=C(C)N(CCCC(=O)N[C@H](CC(=O)NCCC(=O)O)C(C)C)C(=O)N[C@H]1c1ccc(Br)cc1	29127631	JNQIJZJQILODPW-NLFFAJNJSA-N	609.518	3.255	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(F)(F)F	29227590	MNXXHYPUKXIJKZ-BWIKSPBFSA-N	712.717	3.220	0	1	KGAF	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)c3ccc[n+](C)c3)C(C)(C)S[C@H]12	29478591	MWTPRKCQHSLANS-AWRGLXIESA-O	620.491	3.300	0	1	KGAF	
O=c1c(O)c(/C(O)=N/Cc2ccc(F)cc2N2CCCCS2(=O)=O)nc2n1CCCC21CCCC1	35851049	YNFFYZZNLPBMCM-UHFFFAOYSA-N	504.584	3.128	0	1	KGAF	
CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)S(=O)(=O)c1ccc(OC)cc1	44405583	XUMNCVSFLFPGJH-IARZGTGTSA-N	561.745	3.125	0	1	KGAF	
CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2n1C	49777504	VDMAZALTCXMGIT-SVBPBHIXSA-N	618.731	3.197	0	1	KGAF	
CCOC(=O)CNC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1	72104265	KMOAUCDEFVTELT-SFTDATJTSA-N	508.321	3.441	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)COc4cccc5ccccc45)CC3)nc(NC[C@@H](C)O)c2cc1OC	82118373	OJEKXZQRXUGWGL-LJQANCHMSA-N	531.613	3.321	0	1	KGAF	
CNCC[C@@H](C/C=C/c1ccccc1)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	85491344	CAPYUBDQSPUWSR-ZHMGKEMKSA-N	674.747	3.116	0	1	KGAF	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)c4ccc(C=O)cc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95612155	YPPVYQKSVDBDTJ-BGKJQISDSA-N	835.900	3.072	0	1	KGAF	
Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21	95886054	XDAOMJCUEDECLD-LAJGZZDBSA-N	556.725	3.164	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1	95901954	CRNISVWSFUFTQR-GUSOMZPTSA-N	556.612	3.336	0	1	KGAF	
NCCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc1ccc2c(c1C(=O)O)OC[C@@H](CCC(=O)O)O2	98209255	JSZOFYHIMWWVMH-FCEUIQTBSA-N	510.587	3.276	0	1	KGAF	in-vitro
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(CC3CCCC3)C1=O)N2	102005350	MYZAZEDEMKYXIJ-ZFMWPEAZSA-N	548.687	3.220	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1)OCC	104613537	FUZCZTAOCGBMTG-GVAUOCQISA-N	548.573	3.297	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)N[C@@H]2CCCCNC2=O)cs1	104949953	JTLKPVFRNJZBGU-HXUWFJFHSA-N	564.668	3.057	0	1	KGAF	
COc1ccc(CCNc2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1	105171921	FRHSKRRBUBNBGJ-UHFFFAOYSA-N	549.628	3.137	0	1	KGAF	
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	105470855	HKBCLKRVQCJQGZ-QUZPDCBFSA-N	616.763	3.393	0	1	KGAF	
C[C@H]1O[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[C@@H](O)[C@@H]1O	118937663	NQOMDNMTNVQXRR-GOHVMMMHSA-N	504.664	3.485	0	1	KGAF	in-man
Cc1oc2c(c1CC(=O)Nc1nc(-c3ccc(OC(F)(F)F)c(F)c3)cs1)c(=O)n(C)c(=O)n2C	139094624	YDBYOXUORMOOBQ-UHFFFAOYSA-N	512.441	3.481	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccs1	169729317	GRQGOTDUULJPEJ-HFXMXVLFSA-N	804.020	3.283	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H](C[C@@H]2OC(=O)c1cccnc1)[C@H]3OC(C)=O	238744137	UJALGRQWOWADFX-IYMIEGHISA-N	517.575	3.017	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC)Oc2cccc(c2)/C=C\NC1=O	238761301	OCGAFPAQPBZEPN-PUVKLBEWSA-N	651.808	3.225	0	1	KGAF	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN[C@@H]2[C@@H](O)CCC[C@H]2O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	253634876	VNISQMWQQLBEIL-CMKVOBRCSA-N	680.924	3.124	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C[C@@H](O)CN1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C(=O)NC(C)(C)C)C(C)C)C(=O)NC(C)(C)C	253861458	BYOWPXHGRRGXTL-ISWDJSIVSA-N	718.984	3.312	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O	255260866	QIALAZVLXLEVEA-OSQMWACDSA-N	504.708	3.233	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]23COC(=O)/C=C(\C)C[C@@H]4O[C@@H](C)[C@H](/C=C/C=C\C(=O)O[C@@H]5C[C@@H](O[C@@H]2C=C1C)[C@@]1(CO1)[C@]53C)O4	255273991	VSOQGZVTMDLALA-KEXFJWRRSA-N	570.635	3.248	0	1	KGAF	
CC(C)C(=O)NC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C	299836018	FTJSRBDTNXQZRL-ANZMIORLSA-N	562.792	3.383	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2c(C)ccc(C)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128034	IBQVZRLYAFSIIJ-KRCBVYEFSA-N	865.867	3.322	0	1	KGAF	
Cc1cnc(Cl)c2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc12	587232024	ZNGJJXRINWXVOW-UHFFFAOYSA-N	663.209	3.120	0	1	KGAF	
CCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC(=O)N(C(C)C)C(C)C	587296295	XPNWZTJYWKOEEZ-QHBZTIHNSA-N	723.772	3.060	0	1	KGAF	
Cc1ccc([C@]2(c3cccc(N)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587296968	DSCAWAIMTIJVFI-CBECFOCPSA-N	641.673	3.039	0	1	KGAF	
COc1cccc([C@H]2CCCC[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c1	587305177	CVKDCFHTCVTHIO-VHSNDNMISA-N	620.651	3.001	0	1	KGAF	
CCOc1ccc(CCNc2nc(C)c([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1OCC	587316378	DZLNSCUDDFLLAU-ZEYJQXATSA-N	764.850	4.028	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1	587744663	HXEFLGRMEFBKGJ-YGWIHHTISA-N	514.307	3.376	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccc(OC(C)C)cc1)c1ncco1	961957134	ZECIDCQNQWQEJQ-DWDWHFOYSA-N	582.657	3.445	0	1	KGAF	
CCN1C=C(C(=O)NCCCCCC(=O)O)[C@@]2(NC[C@H]3CC(=O)N(C)c4cccc2c43)c2cc3c(cc21)OCO3	963020252	DWQAIVVZLZAERA-JJCDCTGGSA-N	546.624	3.197	0	1	KGAF	
COc1nc(N2CC(F)(F)C2)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21	1772616313	NSNXQLAZCIJGKH-UHFFFAOYSA-N	523.905	3.292	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNc4ccc(S(=O)(=O)Nc5nc(C)cc(C)n5)cc4)CC3)cc21	1857564264	RUBMSPWXSHZTRU-UHFFFAOYSA-N	609.684	3.258	0	1	KGAF	
CCCCO[C@H]1O[C@H](COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@@H]1OC(=O)CCCC	1857621995	IAWQYZKYGRNTRW-DVLNDXOGSA-N	718.834	3.387	0	1	KGAF	
C=CC(=O)Nc1ccccc1N=c1[nH]c(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl	1857772606	MZKFGDFLQZMIQF-UHFFFAOYSA-N	508.966	3.401	0	1	KGAF	
CC(=O)OC(C)(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12CO	2356306425	BNULSESSHFNLQU-OQRYSMOJSA-N	524.739	3.429	0	1	KGAF	
COc1ccc2cc1C=CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C)O2	2356385209	JNBWNLPBFQTODE-KDBCEVQTSA-N	627.827	3.182	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c4cc5c(c3O[C@@H](Cc3cccc(c3)Cc3ccc(O)cc3-4)[C@@H]21)NC[C@]1(O5)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O	2356468743	ORKWDYYCDUGSFP-HCYIADOBSA-N	697.693	3.268	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COC[C@@H]7CCC[C@@H]5[C@@H]76)CO4)[C@H](O)[C@@H]3O)c2c1O	2356553216	RTSUREAXDVMPRP-LCTXRIFYSA-N	722.784	3.125	0	1	KGAF	
CC[C@H](C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356756476	IWLKKMZNFBKYCF-SQQOGWFBSA-N	809.003	3.110	0	1	KGAF	
Nc1ccc([C@H](O)[C@H](CO)Oc2ccc(-c3cc(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@@]6(O)[C@H]([C@@H]7CNCN7)C(Cc7cccc(O)c7)=C[C@@]5(O)[C@H]6O)cc4o3)cc2)[nH]1	2356868537	XCYGFRCDVSLRLR-JWQORDQKSA-N	991.016	3.138	0	1	KGAF	
O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@@H](CO)Cc1ccccc1	61948505	GLXSTHXGWBHPKH-IRJFWKGISA-N	510.606	3.110	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2	777826	ALMWFKZDKGDOME-RRPNLBNLSA-N	546.668	3.339	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	784900	AIYFEAXNAUEIOQ-NIDLKEISSA-N	505.571	3.179	0	1	KGAF	
COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3cccnn3)C(=O)N3CCC(C)CC3)cc2c1	26269320	AAQOQDDVXLLHAW-DEOSSOPVSA-N	511.648	3.436	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1	26673112	ADHJPRYCDTZPQP-RDEZUNOBSA-N	614.699	3.251	0	1	KGAF	
CCCCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21	29134893	HDOZVFNCKJHRKN-CIRSMKIJSA-N	588.558	3.358	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C[C@H]1CCCN1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccccc1	29346941	JNVCLAIWBRFFRY-VTXCPJAZSA-N	669.823	3.360	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CCOC)CC3)nc(-c3ccccc3)n2)CC1	49679654	UALKMJQTNUBZKR-SANMLTNESA-N	638.766	3.441	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O	49889080	QGRWJLSTAFGTJC-BQYLNSIHSA-N	689.857	3.428	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)OCCN(C)C)cs1	82070879	CQCBIORDDGHXBA-GOSISDBHSA-N	525.631	3.423	0	1	KGAF	
CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	82209043	WXHJBHLWUOYYNI-KKUQBAQOSA-N	531.694	3.393	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95732816	XVNXZMOLFFKQAU-ISCCLHIJSA-N	532.703	3.489	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccccc1	95820341	QPGMDEPNDHHUAC-RPQPUBLWSA-N	691.873	3.337	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCN3CCCCC3)CC[C@H]21	95891750	IAFVJPYOGKOLFQ-KIFXHHALSA-N	540.686	3.373	0	1	KGAF	
CCOc1cc(C[C@@H]2SC(N3CCN(C4=NC(=O)[C@@H](Cc5ccc(O)c(OCC)c5)S4)CC3)=NC2=O)ccc1O	96910704	OUNUUJGPJBTEDI-PSWAGMNNSA-N	584.720	3.294	0	1	KGAF	
CCOC(=O)N1CCN(CCCN2[C@@H]3CC[C@@H]2CC(NC(=O)c2cc4ccccc4n(C(C)C)c2=O)C3)CC1	101633623	YFJVXDKQWHEAPD-JWQCQUIFSA-N	537.705	3.472	0	1	KGAF	
O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cn2)c2ccccc21	101676327	UPRHNSFKNOMQKG-YLCMGOAYSA-N	592.766	3.303	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548426	LBQLDYUMOXVHAX-JWQCQUIFSA-N	555.672	3.465	0	1	KGAF	
C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	136405755	OPLOVLRXJSYWJZ-SVSKSJJFSA-N	550.096	3.369	0	1	KGAF	
CC1(C)OC[C@@H](CN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)S(C)(=O)=O)O1	143007466	FSOVHPVLGSQHOZ-LJQANCHMSA-N	516.551	3.091	0	1	KGAF	
COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC	168247559	WGHJKYWWSVIRLL-BVAGGSTKSA-N	513.635	3.476	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2cccnc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169301263	PHIZZROKZABMQZ-BUAPSFARSA-N	854.906	3.131	0	1	KGAF	
C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	169309679	SXOKVYFWJLCANX-KRWDZBQOSA-N	536.560	3.137	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCC(=O)O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O	169714410	HLIHPODCOYBKPV-DXRKIWJDSA-N	788.902	3.218	0	1	KGAF	
COc1cc(OC)cc(N(CCN2CCC[C@H](C(N)=O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204148487	VGCISMLLKUTUAO-IBGZPJMESA-N	515.618	3.383	0	1	KGAF	
CCOC(=O)c1ccc(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	253682354	HRKMZDYGQKUYOP-QWHNCVJOSA-N	688.733	3.485	0	1	KGAF	
CC[C@]12C[C@]34CC(C(=O)OC)=C5Nc6ccccc6[C@@]5(CCN3[C@H]1[C@@H]1C[C@]3(CCO)[C@@H]5O[C@@H]5CN5CC[C@@]6(c7ccccc7N[C@@]16O2)[C@@H]53)[C@@H]4O	255272590	VBBCDCULHAFSIK-HSMQPDKSSA-N	678.830	3.241	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1	299870077	VUOGPVAGTAOMCX-PXEIHTCKSA-N	675.830	3.335	0	1	KGAF	
COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC	299880622	MOZVNWHCJVSWSM-PBZMZIQDSA-N	548.596	3.490	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)NC(=O)CC3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203864	MWJXTEFFSQAVKG-UGIZYKNOSA-N	600.676	3.469	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(OCc4ccc(F)cc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293998	PWWZBIFXZZUXCW-XJSBJYOESA-N	646.620	3.355	0	1	KGAF	
C[C@@]1(c2ccc(O[C@H](C(=O)O)c3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310134	WMQFJSCNCAZGCK-HZYBDILHSA-N	686.666	3.016	0	1	KGAF	
CC(C)(C[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)c1ccccc1	587310681	JMQAWZAUFFNYAG-NZYLAUOXSA-N	592.641	3.023	0	1	KGAF	
Cc1cc(OC[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c3c(c(=O)oc2c1)CCCC3	587316906	SUDSEWUXIXZDFV-DIZORBKISA-N	702.709	3.027	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)[C@H](C)O	587328174	IZQVMEFVSWCZLP-APBLMPCESA-N	882.911	3.291	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC	587583434	WGLBNOBWWDTNFA-PIKZIKFNSA-N	545.504	3.123	0	1	KGAF	
CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O	587763159	XFCOMJSLPRTCSR-RULNZOCKSA-N	507.356	3.394	0	1	KGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)Nc4nccs4)c(OCC(=O)O)c3)CC2)cc1	1772599129	AXOZUBWCTIXKCR-UHFFFAOYSA-N	560.654	3.157	0	1	KGAF	
COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2cc(-c3cn(CC(C)(C)O)nn3)ccc2cn1	1772608944	CPDGKSIPMBWCGK-UHFFFAOYSA-N	502.575	3.487	0	1	KGAF	
COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCCC=C[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N4C3)cc(-c3noc(C)n3)nc2c1C	1857627405	HOIOXHQVRKHCKY-XJPRCOLJSA-N	707.810	3.007	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)CO[C@H]3[C@H]2[C@]1(C)[C@@H](CC(=O)OC)[C@@]1(C)C2=C(C)[C@@H](C4=C[C@H](O)OC4=O)C[C@H]2O[C@@H]31	2356393281	FVEVYGNIVRCALL-KBBHILOESA-N	628.715	3.332	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]3[C@H](OC(=O)[C@H](C)CC)[C@H](O)[C@H]4C(C)(C)[C@H]1C[C@@]234	2356515598	UCYIORGKGNGOAR-KYUITAAYSA-N	548.629	3.210	0	1	KGAF	
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	2356585125	DQQXKEAREAONMN-SUYBVONHSA-N	710.854	3.173	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(C)=O)[C@]3(C)[C@@](O)(C(C)=O)CC[C@@]43O)C2)O[C@@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1	2356600374	JKWWXFVBXKLEJJ-LZONVZHWSA-N	694.859	3.357	0	1	KGAF	
CC(C)CCCCCCC[C@@H]1CC(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1	2356658572	XBIPNCBYIRUADC-WULGJNMBSA-N	993.298	3.273	0	1	KGAF	
CC=C1C(=O)N[C@H](C)[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C=CC(C)=C[C@H](C)[C@H](Cc2ccccc2)OC)[C@@H](C)C(=O)C[C@H](C(=O)O)CCC(=O)N1C	2356818182	DRHFNZYRUBHJCI-LVWIVNIUSA-N	794.007	3.208	0	1	KGAF	
CC(C)CC[C@@H]1C2=NC=CC2=CN1O[C@@H]1[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]1O	2356831437	JOZLNHDTXNIQIP-LQFLNJHYSA-N	676.675	3.282	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N3CCOCC3)ccc1O2	763339	SEWYTVBPYRFECW-AREMUKBSSA-N	505.615	3.412	0	1	KGAF	
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3)CC2)[C@H]1c1ccc(F)c(F)c1	13802260	LXRTYSPGPRSKRZ-DEOSSOPVSA-N	527.572	3.400	0	1	KGAF	
C[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1nnc(S)s1	14948783	KXEOBTKKJDNBQP-QRWLVFNGSA-N	541.680	3.013	0	1	KGAF	
C[C@@H](NC(=O)c1cc(C2=N[C@@](CO)(Cc3ccccc3)CO2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1	14960427	PNURYIQMAHVPOC-WHLCRQNOSA-N	539.629	3.463	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	24745003	SZBHQQIIGORYND-ADLFWFRXSA-N	543.093	3.051	0	1	KGAF	in-vitro
O=C(COCC(=O)Nc1ccc(Br)cc1C(=O)O)Nc1ccc(Br)cc1C(=O)O	26579161	HUIDHROYJBZAET-UHFFFAOYSA-N	530.125	3.202	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OCC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	26672214	RJPOBVORIRBJDK-AKEBQNQXSA-N	638.762	3.323	0	1	KGAF	
COc1ccc(CNc2nc(OCCCO)nc3c(NCc4ccc(OC)cc4)nc(OCCCO)nc23)cc1	27654262	OELZDWWNPZGWQS-UHFFFAOYSA-N	550.616	3.184	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)c(O)c(OC)c2)N1	28251806	YZPKDUQSPHSHMJ-JCYRPKCISA-N	529.593	3.395	0	1	KGAF	
COc1cccc(S(=O)(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)c1	29125940	OFGWNLZFPSOXKN-JOCHJYFZSA-N	532.615	3.379	0	1	KGAF	
CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1	34801570	ZMSCROSNCXBMOP-QHCPKHFHSA-N	513.616	3.114	0	1	KGAF	
O=C(O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCCCC(F)(F)F)CC1	49761771	OBULHRRJFXTYED-NRFANRHFSA-N	550.534	3.335	0	1	KGAF	
CC[C@H](C)[C@H](OC(=O)[C@H](CC(C)C)N(C)C)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)C=C(OC)[C@@H]1C(C)C)C(C)C	59061343	HWFRVWXLBKHDOI-HMZWPAQJSA-N	620.832	3.318	0	1	KGAF	
O=C(O)c1ccc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nn1	72131669	HDTFCUOJDFONMP-FQEVSTJZSA-N	649.526	3.168	0	1	KGAF	
O=C(N[C@H]1CCS(=O)(=O)C1)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1	72317666	NEOLZYSSQSPIKF-QFBILLFUSA-N	548.499	3.414	0	1	KGAF	
CNCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2cnc(OCCCOCc3ccccc3OC)nc2)C2CC2)c1	73199236	RAXDXSKVWRTLDJ-GDLZYMKVSA-N	637.181	3.382	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)c(F)cc5[nH]4)nn3C)nc2n(CCC)c1=O	73311098	RIEYPMKWQZWMSS-UHFFFAOYSA-N	514.949	3.355	0	1	KGAF	
CNCN[C@@H](CCC(=O)N[C@@H](CS[C@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C(CCCO)[C@H]1C(=O)OC2=C13)C(=O)N[C@@H](O)C(=O)O)C(=O)O	85507500	AODSGGOBPLEOCG-FCUIORCRSA-N	824.010	3.081	0	1	KGAF	biogenic,in-vitro
CCOC(=O)N1CCC(Nc2cc(Cl)cc3c(S(=O)(=O)N4CCO[C@H](COc5ccccc5)C4)c(C(N)=O)[nH]c23)CC1	95582070	AXUPVOMJDXRNOB-NRFANRHFSA-N	620.128	3.422	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95700382	VVAWGODPWUSRRN-OUDXUNEISA-N	539.654	3.298	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95781587	ZSEYPCRPEDKTKW-GIRPNKPCSA-N	697.902	3.399	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95833882	JIVQHRCMRGEILI-RHGYRFJNSA-N	509.603	3.085	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95846568	BAMNGKQCGRVHPF-MHPIHPPYSA-N	594.130	3.246	0	1	KGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1	95891982	QLGZFZUBHHPYSN-KJXAQDMKSA-N	515.632	3.093	0	1	KGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCC4CC4)O[C@H]2CO3)cc1	95892869	IGRBOWQNYYEHHT-PWWKTKHKSA-N	507.587	3.244	0	1	KGAF	
COc1cc2nc(N3CCC(CCCC4CCN(C(=O)C(N)=O)CC4)CC3)nc(NCCCn3ccnc3)c2cc1OC	105109706	JZKYNYJAZUJVNT-UHFFFAOYSA-N	592.745	3.456	0	1	KGAF	
N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)ccc3c2)cc1	145049976	DAIBADVQGWIEFB-UHFFFAOYSA-N	547.549	3.246	0	1	KGAF	
N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ncc(Br)cc3F)CC2)CC1	145918944	FLCQJGNOUMHLTG-QAPCUYQASA-N	595.878	3.284	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)O)c1ccccc1	169368760	XGCDNGBJXXBQKT-VOUAHHGTSA-N	805.974	3.328	0	1	KGAF	
COc1c(O)cc2c(O)c1/C=C(/C)C[C@H](OC)[C@H](OC(=O)CN)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2	169720629	OCYBJQUYKIATLP-GEKWFYSBSA-N	617.696	3.301	0	1	KGAF	
CC(=O)O[C@H]1CO[C@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	195473301	NDYRYWNRTMVRTQ-AANQFLQQSA-N	526.567	3.154	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC(=O)CCCc4ccccc4)C(=O)N2)CC3)cc1	206278066	DKSVNMZMDKUHTQ-IOLBBIBUSA-N	814.004	3.353	0	1	KGAF	
COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(N[C@H](c3ccc(C)o3)[C@@H]3CCCS3)c(=O)c2=O)c1O	207381315	HDQNDRCZSVEGSG-YZGWKJHDSA-N	539.610	3.460	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)N[C@H](C)[C@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(OCc3ccn(C)n3)cc12	210817811	VXSPKMIJSRWBGY-ZGYHXVOISA-N	573.481	3.239	0	1	KGAF	
C[C@@H]1O[C@H](Oc2ccc3cc(Oc4ccc5ccc(=O)oc5c4)c(=O)oc3c2-c2c(O)ccc3ccc(=O)oc23)[C@@H](O)[C@H](O)[C@H]1O	238760860	OHRCJYHQDRFPOM-VATBRGGJSA-N	628.542	3.377	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	253636898	WPCFURQHDKJTAG-YZUXKTAESA-N	846.035	3.493	0	1	KGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2ccc(-n3cnnn3)cc2[nH]1)OCc1ccccc1	587222516	KELZPQCJJSMADM-IOWSJCHKSA-N	643.708	3.420	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](CCc2cccc(C(F)(F)F)c2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291883	TYWBLNANVDDFDM-KMLYPWBBSA-N	636.547	3.055	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(-c4ccccc4F)nc4sccn24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292890	DOKGEFVUACKBJY-VVAAWDPLSA-N	662.648	3.153	0	1	KGAF	
Nc1ccc(Cl)cc1[C@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294328	MYDRXRFJAQODIU-WVTCYKEDSA-N	666.054	3.214	0	1	KGAF	
CO[C@H](c1ccccc1)[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307445	JOQLCPLLHIXEIW-QVSNGGESSA-N	642.657	3.179	0	1	KGAF	
Cc1ccc(SC(C)(C)[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587313357	GZZXYGZAQRYQFW-CVIZDBQZSA-N	610.681	3.144	0	1	KGAF	
CC(C)(C)OC(=O)Nc1nc(Cl)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587318180	OUMHIRLKMPWGQJ-JWZJHMDSSA-N	679.100	3.094	0	1	KGAF	
C[C@@H](C(=O)O)c1cccc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587322340	WHIKTTVACITIJU-HGSUYMMFSA-N	670.667	3.028	0	1	KGAF	
CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608152	PJTDECHWDPYCAA-BVAGGSTKSA-N	511.552	3.453	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1c(Cl)nc2scc(C)n12	961789568	STRBJOPDACLPHC-FDFHNCONSA-N	552.056	3.139	0	1	KGAF	
O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccc(N3CCC3)cc1)C2	1857584917	SPJNYMODMZVWLC-AREMUKBSSA-N	530.694	3.306	0	1	KGAF	
COC(=O)c1nc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)ccc1C(F)(F)F	1857612797	PKUNJWQDYOXENP-SFHVURJKSA-N	507.391	3.086	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(OCC2(c3ccc(Cl)cc3)CCNCC2)cc1F	1857628458	BMBMQNQMPWQGIO-UHFFFAOYSA-N	500.980	3.393	0	1	KGAF	
CC(C)N(CCCNC(=O)Nc1ccc(F)cc1)C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O	1857656258	BTXZYQLWESHLNU-CTDWIVFPSA-N	610.666	3.258	0	1	KGAF	
O=C1CC[C@H](N2C(=O)c3cccc(OCc4ccc(CN5CCN(c6ccc(F)cc6F)CC5)cc4)c3C2=O)C(=O)N1	1911584243	WFFXSERDNVLVGO-VWLOTQADSA-N	574.584	3.267	0	1	KGAF	
COC(=O)C1=C[C@H]2[C@H]3CC=C[C@@H]([C@@H]1CC(=O)O)[C@H]2O[C@H]1O[C@@H](COCCC3)[C@@]23OC(CCCO)=c4[nH]c([C@@H](C)C5CCCCC5)cc4=C2CC[C@@]1(O)[C@@H]3O	2356426444	ZCEMXPUILPSQML-SQULHANYSA-N	751.914	3.318	0	1	KGAF	
CCCC[C@H](C)C(=O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@H](CC(C)=O)C(=O)O	2356552574	VNYJDROZXKTDTM-ZYFDWDLDSA-N	601.778	3.338	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@@H]2C2=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@H]1O	2356777350	SWZMTTVYUGMJST-SMXFXPLPSA-N	793.004	3.382	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2C[C@@H](OC(C)=O)C(C)=C([C@H](OC(=O)c3ccccc3)[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)C[C@H]4OC[C@@]4(OC(C)=O)[C@@H]13)C2(C)C	2356787303	UPZKVALKWPVPCH-LTSUVAHZSA-N	656.725	3.471	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O	2356846973	OSJRGRWRVXWPCO-MGYCSIEHSA-N	656.821	3.094	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2[nH]1	27631810	USVQTDLSVBRMCR-YGPDHOBYSA-N	555.635	3.041	0	1	KGAF	in-vivo
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccccc2)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O	28469369	GXPNPXHBPYGFKO-KXPNRLJCSA-N	656.702	3.358	0	1	KGAF	
COc1cc2c(cc1OCCN1CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC1)N=C[C@@H]1CCCN1C2=O	44352348	IJNYZJHHEVZWAC-QHCPKHFHSA-N	581.673	3.462	0	1	KGAF	
COC(=O)N[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCc1ccc(S(C)(=O)=O)cc1	49669774	DKGGEQVMPYXUSO-RUZDIDTESA-N	647.662	3.274	0	1	KGAF	
CCOc1ccc(C[C@H](N)C(=O)OC[C@H]2O[C@H](n3c(Br)nc4cc(Cl)c(Cl)cc43)[C@H](O)[C@@H]2O)cc1	49771580	CYXXJQXENLWWMJ-SHQCPXRQSA-N	589.270	3.237	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@@]2(C)CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1	71340791	COQXVPSPPKHPTB-POURPWNDSA-N	552.741	3.444	0	1	KGAF	
COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1	82197680	HIVRLKAOZNGRJC-AZGAKELHSA-N	518.614	3.085	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1	82235487	PEDZYMFFCXYGDY-RRPNLBNLSA-N	520.674	3.480	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O	82236175	RZTGFRGAFUGHGA-PWMMPXSUSA-N	520.674	3.425	0	1	KGAF	
COc1cc(N2CCN(C(=O)N3CC[C@H](O)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1	84670195	MKEMPJDRNIFALI-FQEVSTJZSA-N	535.653	3.158	0	1	KGAF	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](CCSC)C(=O)OCC(C)(C)C)N[C@@H](CCSC)C(=O)OCC(C)(C)C)[C@@H](O)[C@@]1(C)O	95577694	IPCUHGLZEFZCHW-SFNPXLPESA-N	793.947	3.152	0	1	KGAF	
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	95620742	HGUUEBLQXKUYIA-BEDYJSGQSA-N	750.967	3.377	0	1	KGAF	endogenous,in-man
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1	95862511	ZYJWUVAGQMLIFK-FONBTEPMSA-N	647.772	3.045	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2	96270482	ACQUOAYRAUXOAO-ZSVPESSGSA-N	575.194	3.174	0	1	KGAF	
COCCOCCOCC(=O)NCCCCNc1nc(NCc2ccccc2OC)c2cc(OC)c(OC)cc2n1	105117009	GQCNAIXPRCUNOX-UHFFFAOYSA-N	571.675	3.256	0	1	KGAF	
CN(C)CC[C@H](O)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCC(F)(F)CC1	117299335	JNYAUEAERZNBCA-QYOOZWMWSA-N	534.692	3.463	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)C1	118806537	VQUVLTANUQOWGQ-UHFFFAOYSA-N	506.614	3.469	0	1	KGAF	
CO[C@]1(CC[C@@H](C)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H]1C	119246508	BDENGJXHUIIQRH-VMYAGDQRSA-N	608.813	3.435	0	1	KGAF	in-man
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)c(OCC(F)(F)F)c(F)c4)cs3)ccnc2n(C)c1=O	143072538	ZQPFWJOHVAEPBW-UHFFFAOYSA-N	541.458	3.156	0	1	KGAF	
Cc1ccc(-n2nc(C3CCN(C(=O)[C@@H]4CN(C)CCO4)CC3)cc2NC(=O)c2cnn3cc(Br)cnc23)cc1	145863106	XKISAANNLVNJFJ-DEOSSOPVSA-N	607.513	3.275	0	1	KGAF	
CONC(=O)[C@]12CC3C[C@@H](C1)[C@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2	150530551	OPLQSNBBJNOQAA-VWDPHENESA-N	649.818	3.236	0	1	KGAF	
COCCN1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccc(-c5cnn(C)c5)cc3)CC4)n2)CC1	205266269	DKWOGWIUVLBDHC-UHFFFAOYSA-N	593.740	3.247	0	1	KGAF	
COc1cc(C)cc2cc(-c3c(CNCC(C)(C)O)c(CN4CCOCC4)n4ncnc(N)c34)sc12	218045941	NRAXWYVGNQOTHP-UHFFFAOYSA-N	510.664	3.203	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12	238779084	UNNFPBMLPYVEEM-NXKJPDPPSA-N	592.682	3.456	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	299876950	GMDGFJQMXMJZPQ-YMSRPXOMSA-N	522.646	3.002	0	1	KGAF	
CC(=O)Nc1cccc(N=c2[nH]c3cnc(Nc4ccc(C(=O)NN5CCN(C)CC5)cc4F)nc3n2C(C)C)c1	473194352	ABJQOAJWHXIMAK-UHFFFAOYSA-N	560.638	3.306	0	1	KGAF	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1	586957883	FAQVIKWNBZGQLV-OAQYLSRUSA-N	506.993	3.486	0	1	KGAF	
COc1ccc(C(=O)c2ccccc2-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1F	587144007	HBWQLNUEBTUYES-UHFFFAOYSA-N	502.546	3.359	0	1	KGAF	
Cc1cc2c(cc1C)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)[C@H](c1ccc(N3CCCC3)c(O)c1)O2	587302386	NNHFUJBNTNSAQL-WRDSCRMQSA-N	767.784	3.417	0	1	KGAF	
CC(C)c1nn2ccccc2c1[C@]1(C(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587304358	PSSIZNCOCGGJAT-QIMPWMGPSA-N	646.693	3.219	0	1	KGAF	
COc1cccc(-c2cccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587308660	SMVWDEGDNVALQB-ZRNVJYDMSA-N	628.630	3.313	0	1	KGAF	
CC1=C(c2ccccc2)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(O)cc2O1	587318063	YTZBGSCDVIXNDW-FKHDBAIDSA-N	668.651	3.321	0	1	KGAF	
COc1ccc(-c2nc3c(s2)[C@]2(CCC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587318706	JPAZBKBIMRYELG-IACSFTOOSA-N	675.712	3.260	0	1	KGAF	
Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)no1	587372607	FOMFDOBRQUIRSG-MPYJOUPCSA-N	563.563	3.724	0	1	KGAF	
Cc1nc2c(s1)CN(C(=O)[C@@H](N)CC(=O)N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2	653847555	WWVSZWKSMAHPTD-QFIPXVFZSA-N	525.625	3.223	0	1	KGAF	
COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)C2CCCCC2)cc(OC)c1OC	653916058	WBLIBULBXNVHFE-OYDLWJJNSA-N	517.667	3.384	0	1	KGAF	
CCOC(=O)CC[C@]1(c2ccsc2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961950716	MEKSQRKEIPPEIP-JCGRVDTESA-N	563.676	3.027	0	1	KGAF	
COc1ncc(-c2ccc3ncn([C@@H]4CCN(C(C)=O)C4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1	1772582477	OQKDWSKKHLBEBX-HXUWFJFHSA-N	537.573	3.200	0	1	KGAF	
CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)ccc3C)CC2)ncn1	1772584227	AGMZNZAFUKUJNU-UHFFFAOYSA-N	513.646	3.497	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O	1772587749	UFQZFOHNFPPYPN-HBNXBNCXSA-N	944.195	3.043	0	1	KGAF	
COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)C(C)C)cc2)cc1)C(C)C	1772632771	HQUHGUNEVVUWLQ-VZNYXHRGSA-N	756.879	3.140	0	1	KGAF	
CCCCOC(=O)[C@H](OCCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)/C=C/c1ccc(Cl)cc1F)C(N)=O)C(N)=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1	1772638670	WGVZJGPDOZAWHZ-IEHGSYHRSA-N	922.452	3.294	0	1	KGAF	
O=C(O)c1cn([C@H]2CCCC[C@H]2n2cc(C(=O)O)c(=O)c3cc(N4CCNCC4)c(F)c(F)c32)c2c(F)c(F)c(N3CCNCC3)cc2c1=O	1857589638	VMQNTBHAFRWZGX-SZPZYZBQSA-N	698.674	3.445	0	1	KGAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H](OC(=O)C=Cc4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3O	2356337175	RKQBXPZSTLHXPR-XNFNORRZSA-N	636.694	3.400	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)N[C@H](Cc2ccc(OCC=C(C)C)cc2)C(=O)N(C)[C@H](C)C(=O)O[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)N1C	2356515479	QETFLADPCPUPIM-XDKSFPPTSA-N	759.945	3.443	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCCc1ccco1)[C@@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356557224	GDCGJCREPDURHQ-MDBKUQDNSA-N	500.599	3.313	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)C(=CC(=O)OC)C[C@H](C)[C@H]1C)OCO3	2356635329	WZHLOZOCPVZWTE-VWRMPJNSSA-N	514.527	3.113	0	1	KGAF	
CO[P@@](=O)(O)O[C@H]1[C@H]2O[C@H]([C@H](C)C(C)C)C[C@@H](C)[C@H]2[C@@]2(C)CC[C@H]3[C@@H]([C@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]12	2356781535	BIUDJYFTJQRTNI-FPQZJTBJSA-N	654.756	3.183	0	1	KGAF	
COC1=CC(=O)N(C(=O)C=C(C)C[C@H](C)CCCCCCC[C@H](C)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CNC=O)[C@@H]1Cc1ccccc1	2356799866	PJQWULGGSHZIDH-MSRORKJWSA-N	937.222	3.092	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O	64704924	CFKXLZMHZOCZAV-WNYMLBQGSA-N	558.716	3.485	0	3	KGAF	
CCC/C=C/c1ccc(CN2[C@H](CC(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1	72102787	MZHAFMWWJWOJLW-HFPKFUSDSA-N	559.733	3.443	0	3	KGAF	
CCC/C=C/c1ccc(CN2[C@H](CC(C)C)C(=O)N(Cc3cn(CCOCOC)nn3)CCS2(=O)=O)cc1	72135832	SAFLNTLQHRUQFF-DIJOXEGBSA-N	547.722	3.301	0	3	KGAF	
CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3nc(C(=O)NCCCN(C)C)c(C(C)C)s3)n(C)c2)n(C)c1	26277876	BWUYSJXUFSBRNE-UHFFFAOYSA-N	556.693	3.088	0	1	KGAF	
CN(C)c1ncnc2c1ncn2CCCCCOC(=O)CCCCCn1cnc2c(N(C)C)ncnc21	26743326	DYMCWUBYZZNLGR-UHFFFAOYSA-N	508.631	3.072	0	1	KGAF	
CC(=O)OC[C@@]12Cc3ccc(C)c(O)c3[C@]1(C)[C@@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@H](C)[C@H](OCc3ccccc3)[C@@H]1[C@H]2OC(C)=O	28823718	BTISXDOSCGNZOU-PDFDNXQKSA-N	638.710	3.455	0	1	KGAF	
COC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@H](c2ccccn2)N(CCCCCCCC(=O)O)[C@@H]1c1ccccn1	52637208	CGCCJOQRVQUCFH-YCAMKHIRSA-N	511.575	3.147	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1	82166603	ZITYRQGGPAGCHM-SXOMAYOGSA-N	520.674	3.254	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](NC[C@](O)(Cn4cncn4)c4ccc(F)c(F)c4)C3)c(F)cc2c1=O	84711754	NDRRMCHQANHOKM-OLRZCDJHSA-N	603.001	3.453	0	1	KGAF	
CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@H](CN[C@H](CN)CO)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1	95540721	MIJOWJYIJKJVEQ-IDUOUHNJSA-N	798.086	3.006	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1	95860349	LBFGSGPAKMVNIQ-BXOOBUKZSA-N	631.773	3.345	0	1	KGAF	
CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1	95889457	RMESLOKDPTXCEQ-DSKINZAPSA-N	505.493	3.474	0	1	KGAF	
CCCC[C@H](NC(=O)/C=C/c1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)CC	96300215	ULXSAJCWQMBDFM-NEIXMDMCSA-N	733.867	3.294	0	1	KGAF	
COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)[C@H]5CC[C@H](O)CC5)C4)c3C2)cc1C(F)(F)F	113567059	UFKJHIYLVKAHJG-XYJFISCASA-N	520.556	3.026	0	1	KGAF	
O=C1C(=O)N(C[C@@H](CO)N[C@@H]2C(=O)N(C3CCCCC3)[C@@H]2/C=C/c2ccccc2)c2ccc(Cl)cc21	169328169	TUOSJCLXBRDGMU-QDQLOFNXSA-N	508.018	3.445	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C	169713292	DLVFMDJVJLFXDL-RDQPCIFCSA-N	860.107	3.178	0	1	KGAF	
CCC(C)(C)[C@H]1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)c(C)c1	169722469	LSBGCBROIWUKLB-ISKFKSNPSA-N	563.673	3.398	0	1	KGAF	
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](Cc2ccccc2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12	221083461	OXZIJQNIPHNIKE-VNDJSJTESA-N	532.056	3.164	0	1	KGAF	
N#Cc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cnc1N1CC[C@H](OC(F)F)C1	223208443	ZSJKDURWVGXFJO-NRFANRHFSA-N	508.533	3.199	0	1	KGAF	
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](CC[C@]5(O)[C@@H](C)O[C@H]5C[C@@H](OC)[C@H](O)[C@@H](C)O5)[C@@H]4C=C[C@H]3C2)[C@@H]1O	255197675	BBTWJGKAJNYIFM-GHMPVNNKSA-N	638.839	3.319	0	1	KGAF	
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255213539	GQYJROWZIAIKNI-SASNHPFXSA-N	532.740	3.323	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC	299886233	WVQPWYJQWLGLKQ-NKKJXINNSA-N	518.724	3.236	0	1	KGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(I)cnc(Cl)c3[nH]2)cc1	586940034	HAMFKYQSIYSITD-AWEZNQCLSA-N	559.817	3.166	0	1	KGAF	
CCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Br)c(Cl)c1O	587284494	ZKGMQEBMTHSAIE-QGYORBFOSA-N	695.899	3.157	0	1	KGAF	
C[C@@H](Oc1cccc(C(F)(F)F)c1)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288076	DRXJTXCCJNXFNO-BZLRHBTOSA-N	648.583	3.141	0	1	KGAF	
Cc1ccccc1[C@@]1(CC(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311234	PSIAPSVDMKWJOF-NSBDNBHFSA-N	592.641	3.146	0	1	KGAF	
Cc1ccc2nc(-n3cccc3[C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2c1	587323129	XQQYGUSXGKEYMS-NOPWWDKOSA-N	658.685	3.346	0	1	KGAF	
COc1cc(Cl)cc([C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c1O[C@H](C)C(=O)O	963685716	HWYDSKVKVGGJDZ-AFTOMVDISA-N	569.010	3.322	0	1	KGAF	
COC(=O)[C@@H]1C[C@@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CN1	1772598251	MTRVVVZWNCZPGY-MQNAVGNWSA-N	512.969	3.205	0	1	KGAF	
CC(C)C[C@H]1C(=O)O[C@H]([C@@H](C)CCCC[C@@H](C)O)C[C@@H](O)[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	1857534230	UZCOJEWMPWMEGB-QAWYXWLYSA-N	532.722	3.477	0	1	KGAF	
NC(=O)c1cccc2c1N=C(N1CCCc3c[nH]nc3C1)N[C@H]2NCc1c(F)cccc1C(F)(F)F	1857643245	ZOFQSIGPSBCLDD-JOCHJYFZSA-N	501.488	3.494	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@@H](O)[C@@H]2CCO)cc(OC)c1O	2356293930	MPIISFKVWZHPPD-GGWGOSOZSA-N	698.858	3.033	0	1	KGAF	
CC1=CC[C@H]2C[C@@H](C[C@]3(C[C@H](O)[C@H](C)[C@H](C(C)C)O3)O2)OC(=O)[C@@H]2C=C(C)[C@H](O)[C@@H]3OCC(=CC=C[C@H](C)[C@@H]1O)[C@]32O	2356397004	CZMBJLNTFCNLGQ-OGQTVXRWSA-N	588.738	3.112	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4cc(F)ccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3cc(F)ccc34)C[C@H]12	2356406944	LMYSVGFJYHSMCH-SXJAIGIASA-N	700.746	3.328	0	1	KGAF	
N=c1[nH]cc([C@@H](c2[nH]c(=N)[nH]c2C=CCNC(=O)c2cc(Br)c(Br)[nH]2)[C@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1	2356458174	HFPWHJMMBLRRMI-HUUCEWRRSA-N	794.101	3.030	0	1	KGAF	
O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCCCC4)c3)c(Cl)c2)c(=O)[nH]1	1550626	PRIYYGPQKYVTFA-UHFFFAOYSA-N	527.386	3.337	0	1	KGAF	
CS(=O)(=O)N1CCCc2cccc(N3CCN(C(=O)[C@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c21	28526410	PMAVVCOIMSCEPP-WDYNHAJCSA-N	636.218	3.143	0	1	KGAF	
CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O	29480084	BGSAKJBPHFQHBN-HSZRJFAPSA-N	520.655	3.093	0	1	KGAF	
CCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O	49778008	IVBOPPJGGLJNOB-FWDASRDPSA-N	552.532	3.363	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)c3cc4cccc(OC)c4o3)nc(NC[C@@H](C)O)c2cc1OC	82118759	FBIDHVUKZHLJJR-OAHLLOKOSA-N	509.563	3.427	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1	95600411	SNIGNKPVDZVDAT-BURCIIJTSA-N	645.800	3.274	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@@H](C)[C@H](OC)CN(C)C3=O)c1	95690391	CTXMNAKEZUVJQX-IEOSBIPESA-N	610.733	3.466	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95754333	YUSDFOHXXUFCGK-IHMCZWCLSA-N	595.718	3.467	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NC(=O)C3CC3)cccc2C1=O	95833838	QGEKXHGAFFACPG-XVTZWQNCSA-N	538.601	3.148	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O	95860058	XVYOOKZSJKWNFH-DUELTEGESA-N	599.692	3.456	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1	104344773	KCXVHTRNJXGBKZ-KAYWLYCHSA-N	550.700	3.494	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1	104345179	YWSSQUFIAVUQBS-RPBOFIJWSA-N	538.714	3.308	0	1	KGAF	
O=C(N[C@@H](CSCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(-c2ccccc2)n1	104945456	JTZGNIMFIAVVFR-VWLOTQADSA-N	554.738	3.307	0	1	KGAF	
CC(C)[C@H](CS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)N(O)C(N)=O	114404533	VKESMHHXVWGWQQ-DEOSSOPVSA-N	563.636	3.088	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCN5CCC[C@@H]5C4)cn3)nc2n1C1CCCC1	118593420	JCRUSEOGJUANIE-OAQYLSRUSA-N	502.623	3.307	0	1	KGAF	
C[C@@]1(F)C[C@@H](C(=O)N[C@H](CCO)c2cccc(Cl)c2F)N(C(=O)Cc2cn(C(N)=O)c3ccccc23)C1	148137266	ZNNOECVGEINAJJ-BNIKKZEQSA-N	532.975	3.472	0	1	KGAF	
COc1ccc(CN[C@H]2C[C@@H](N(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	148361661	IUSFFNDPSOJVFY-PMVMPFDFSA-N	506.569	3.201	0	1	KGAF	
CCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC	169289599	XOVZSYZZDMLXTK-CAMWGXHQSA-N	848.129	3.435	0	1	KGAF	
COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)CC(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@H]3C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)/C=C/[C@@H](C1)O2	169292650	JEHAMBABWZFXRB-VLDMEYGPSA-N	866.995	3.414	0	1	KGAF	
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	169300011	IKMYHRZEPWIULH-QSWFPLBKSA-N	628.542	3.377	0	1	KGAF	
Cc1cccnc1CN(CCCCN)Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12	200690329	TXTDPPRSFZXQSH-UHFFFAOYSA-N	500.647	3.493	0	1	KGAF	
CC(C)[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@H](C)[C@@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@H](C)Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O	238760957	JXOFEBNJOOEXJY-MEVABGMSSA-N	879.109	3.096	0	1	KGAF	
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	255218796	HUWNUSVUJDHPHX-JOLRFDBBSA-N	734.894	3.481	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	299879657	LAOBYPYGOYNLSZ-LIUITUQLSA-N	677.799	3.347	0	1	KGAF	
COC(=O)C[C@H]1[C@@]2(C)C[C@]3(O)[C@H](C(=O)[C@H]2OC(C)=O)C2=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]2[C@]13C	473109151	PYPSEKRVSQOCAG-AXCPAWLWSA-N	526.582	3.451	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@H](C)c3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2	504248781	CDSBQNSPONLXMF-VGSWGCGISA-N	586.649	3.195	0	1	KGAF	biogenic
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc1	586952563	IHVHNHDPSNLCAJ-FQEVSTJZSA-N	501.609	3.117	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(N4CCCCC4)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287636	ZBBUSXRBFFFSOV-PUJFXAHDSA-N	640.085	3.281	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2ccc(F)c(F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291080	NGJHZLGXGRDOHI-QVOCDDILSA-N	634.584	3.118	0	1	KGAF	
COc1ccccc1-c1cccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587307429	MQEOJTLQYIKSEO-ZRNVJYDMSA-N	628.630	3.313	0	1	KGAF	
C[S@](=O)c1ccccc1-c1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587316373	WCDQXQSFNHUZMP-JQYKPZJJSA-N	660.697	3.042	0	1	KGAF	
COc1cc(C2=C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3ccccc3O2)cc(OC)c1OC	587323373	ZHBHAUGVSIQJRI-NKMSFPHESA-N	728.703	3.251	0	1	KGAF	
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	618006034	BTPYUWOBZFGKAI-QJTUQJQXSA-N	620.824	3.121	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F	621431180	ZFYUOTRQNJQOFK-SRMJIJMDSA-N	542.482	3.492	0	1	KGAF	
Cc1ccc(S(=O)(=O)n2ccc([C@@]3(CN4C(=O)c5ccccc5C4=O)N[C@H](C(=O)O)Cc4cc(F)ccc43)c2)cc1	962903438	UTHBBEGTXNUAJA-FREGXXQWSA-N	573.602	3.311	0	1	KGAF	
Cn1ncc(I)c1C(=O)Oc1cccc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)c1	962917395	GLJXOHQOJVLKGU-ZWKOTPCHSA-N	521.286	3.071	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCC([C@@]3(C4C(=O)CCCC4=O)NC[C@@H]4CC(=O)N(C)c5cccc3c54)CC2)cc1	963015302	ANWMBTPSNOBINS-WENCNXQZSA-N	549.693	3.283	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(c1ccc(N2CCNCC2)nc1)C(F)(F)F	963132357	AJMQALHPSNXOHF-QVKFZJNVSA-N	513.542	3.000	0	1	KGAF	
Cc1[nH]c2c(c1C(=O)O)[C@]1(CC(C)(C)C2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963686422	KMBXKQAEONZKOK-MWXNICTNSA-N	531.609	3.269	0	1	KGAF	
CC[C@H](Oc1ccc(Nc2ncc(Cl)c(=Nc3ccccc3C(=O)NC)[nH]2)cc1)C(=O)N1CCOCC1	1857561589	NSRXGGSGKZPAFJ-QFIPXVFZSA-N	525.009	3.415	0	1	KGAF	
C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12	1857628371	KTWKYQYZFMCTSL-MHZLTWQESA-N	623.776	3.458	0	1	KGAF	
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)[C@@H](OC(C)=O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1OC(C)=O	1857630177	QORPSFATKFHVRW-BCPBEFASSA-N	634.763	3.223	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C1)C1=CC[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]1(C)C[C@H]2O	2356380923	VUBCDVLKKVVOTB-PQHIEGCRSA-N	634.851	3.463	0	1	KGAF	
CC[C@]1(O)C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@]45CCN4CC=C[C@](CC)([C@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)C3=Nc4ccccc4[C@@]34CCN(C1)[C@@H]24	2356383253	FWCHYDZYHYJFEX-SXMXGZOSSA-N	822.956	3.242	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@H]2CCO)cc(OC)c1O)[C@@H](CC(=O)O)Cc1cc[nH]c(=N)c1	2356402903	USASJUBRPZWOCV-MESIRWCLSA-N	683.799	3.435	0	1	KGAF	
C[C@]12C[C@@H]3O[C@@]45OCO[C@H]4CCO[C@H]5O[C@@H]3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C3=CC(=O)OC3)=CC[C@@]12O	2356474213	IVCXTUYMFCCJSE-XISMPYENSA-N	512.599	3.293	0	1	KGAF	
CC(C)[C@@H]1Oc2ccc(cc2)C=CNC(=O)[C@H]([C@H](O)c2ccccc2)NC(=O)[C@@H]1NC(=O)[C@@H](Cc1ccccc1)N(C)C	2356535400	YCOHIMQJGPGODE-DUWVOHMTSA-N	584.717	3.067	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]2(COC(C)=O)[C@@H]1OC(=O)c1ccoc1)[C@@H]3O	2356570435	IGOWTIHQFFJVII-SCIBFRTBSA-N	632.659	3.214	0	1	KGAF	
CO[C@@H]1C=CC=C(C)C(=O)Nc2cc(O)cc(c2O)[C@H](OC)[C@H](C)C[C@H](O)[C@H](O)[C@H](C)C=C(C)[C@@H]1OC(=N)O	2356598025	CCESUXMPGRBGBI-OOKIXVSPSA-N	548.633	3.463	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)C(C)=CC(=O)O[C@H]3C[C@@H]4C[C@@H](OC(=O)C(C)=CC)[C@@H](C3)N4C)C[C@H]1N2C	2356711723	STBOAKZAIOVJKG-YDZPJYLRSA-N	572.699	3.245	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C	2356742704	ULQXKOIGVXLOOC-XJSKLWCYSA-N	500.684	3.183	0	1	KGAF	
COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H]2C[C@@H](O)CCC[C@@H](CCO)C2)OC(C)=O)c(C2=CCNC(N)=C2)cc1O	2356828786	IKVDJRHMVMDRCB-VAZOZHDGSA-N	574.715	3.313	0	1	KGAF	
CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC	26379082	GLVMEDLGIQJVEO-PWTLFHGOSA-N	547.737	3.462	0	1	KGAF	
CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3c[nH]c(=O)[nH]c3=O)cc21	26735395	KZLYTDDAKITJND-RUZDIDTESA-N	526.578	3.436	0	1	KGAF	
Cc1c(CN(C)C[C@H](O)c2ccccn2)sc2c(=O)c(C(=O)NCc3ccc(Cl)nc3)cn(C)c12	28822541	AUPMVQHQUVCDNJ-IBGZPJMESA-N	512.035	3.447	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1	40409894	GWVCBICTBITIQX-QHCPKHFHSA-N	519.646	3.252	0	1	KGAF	
CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O1	44430336	AMAHLTRORINZQV-ONVPUPLMSA-N	521.658	3.088	0	1	KGAF	
C/C=C1\CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC	49756272	CLCDMQIWPVOTMQ-RKJOYVLNSA-N	562.619	3.499	0	1	KGAF	in-vivo
CC(C)(c1ccc(Cl)cc1)c1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1	49756790	GEBAZWFFYRSICJ-VOFPXKNKSA-N	525.454	3.277	0	1	KGAF	
CC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C	49841084	SBCMIWALEXCSHU-MLMSKLGMSA-N	660.837	3.101	0	1	KGAF	
CS(=O)(=O)Nc1cc(OC[C@@H](O)CNCCc2ccc(NC3CCN(C(=O)NCc4cc(F)ccc4F)CC3)cc2)ccc1O	49864895	HTTMLQPEHHEAOV-SANMLTNESA-N	647.745	3.400	0	1	KGAF	
NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1	58661306	MMIHYNVQXYWTFM-GOTSBHOMSA-N	565.648	3.199	0	1	KGAF	in-vitro
O=S1(=O)Nc2c(cc(F)c(F)c2Nc2ccc(I)cc2F)OC[C@@H](O)[C@@H](O)CC12CC2	68267682	FENWEVRRFMFDBS-UONOGXRCSA-N	570.327	3.231	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)c4cnccn4)CC3)nc(NCCCOC(C)C)c2cc1OC	82119877	QNWOUTLBQDVBGT-UHFFFAOYSA-N	509.611	3.017	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@]4(C)[C@H]5[C@@H]6C[C@@H](C(C)C)[C@@]5(CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO6	95615156	NCVHJBCXBZFWRS-BGKZYWRXSA-N	676.888	3.350	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95845774	WKYLJDRGUWGTNZ-UZINWLIJSA-N	587.720	3.028	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95857005	GFWIMQWOPDKZKD-OHUGHZGNSA-N	607.776	3.398	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)C(=O)Nc1ccccc1	95862254	IYGBQUVMLPQVEK-FHAGJXEFSA-N	538.645	3.436	0	1	KGAF	
NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccc(Oc3ncccn3)cc2)C(=O)Nc2cccc(C(=O)O)c2)CC1	103270154	DPPAJPSBFDNXML-ROKPMTFOSA-N	517.586	3.398	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)N[C@H](CC(N)=O)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)N(C(=O)Nc1ccccc1C)c1ccco1	103286037	WISRUCBKHFSEIT-QDVRVNINSA-N	572.659	3.293	0	1	KGAF	
O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)s1)[C@@H](O)c1ccccc1	169697810	ULISWMYWMAVCAG-PMACEKPBSA-N	556.695	3.252	0	1	KGAF	
Cc1c([C@@H](O)CNC2([C@H]3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C3)CCC2)ccc2c1COC2=O	205634595	MTJHXZSAFKGIMW-DOYMOWJKSA-N	520.626	3.245	0	1	KGAF	
COc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)cc2)nc1N1CCOCC1	205765381	WILKTFGKZZQYTK-UHFFFAOYSA-N	518.574	3.105	0	1	KGAF	
COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2cc(-c3cnn([C@@H]4COC[C@H]4O)c3)ccc2cn1	224468314	BWOPVGWVVWRKBB-JWQCQUIFSA-N	515.570	3.254	0	1	KGAF	
COC(=O)[C@@]12O[C@]3(C)OC(=O)[C@@](C)([C@@H]3C[C@@H]1[C@@H](C)[C@@H](OC(C)=O)c1ccoc1)[C@]21C[C@@H]2C(=CC(=O)OC2(C)C)O1	238730765	SLBZQUZDZZZPBK-VOSVQHEESA-N	558.580	3.372	0	1	KGAF	
CC(=O)OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O[C@@H]2CC[C@]34C[C@]35CC[C@H]3[C@@H]([C@@H](C)CC[C@H](O)C(C)(C)O)CC[C@]3(C(=O)O)[C@@H]5CC[C@H]4C2(C)C)[C@@H]1O	255209921	FSQVIVFLDAHNHN-LMVYZEJOSA-N	694.903	3.039	0	1	KGAF	
C[C@@H]1[C@H]2C3=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@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	255277188	WMEIEXHVUODGAD-FSYXEGEZSA-N	750.967	3.377	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299882340	PMVRBOZFQZJHLS-FPCALVHFSA-N	537.657	3.424	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H](n2ncc(O)nc2=O)[C@@H]1OC(C)=O	504789424	DTIOOVBYGKQQLB-NWLKPOKESA-N	571.586	3.113	0	1	KGAF	biogenic
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(F)c(F)cc4[nH]3)cccc12	586933996	ASVPLECVQHRSHQ-GOSISDBHSA-N	515.590	3.343	0	1	KGAF	
CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1	586947836	BCYYQWZDMIDLFA-UHFFFAOYSA-N	532.600	3.094	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(Cl)ncnc4[nH]3)c2)cc1	586951913	DARMWVYVXFIWIF-HJWRWDBZSA-N	570.031	3.304	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(CCO)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203687	HCCSMCLOQMPZPF-VPXUUIBXSA-N	575.666	3.119	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)OCc1ccccc1	587227070	YHZXKDMAOPVTCE-ZPGRZCPFSA-N	731.854	3.194	0	1	KGAF	
CCN(CC)c1cccc(Br)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282109	JCTBXCNGKAJBMC-UPBIIVBMSA-N	672.525	3.246	0	1	KGAF	
CO[C@@H](c1ccccc1)[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307442	JOQLCPLLHIXEIW-JQQLRXANSA-N	642.657	3.179	0	1	KGAF	
Cc1ccc(C(=O)[C@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309514	CPQVCNOMYAXALQ-VWDUUNGPSA-N	654.668	3.291	0	1	KGAF	
CCc1c([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2ccc(C)cc12	587316576	QIMMCNLSIBTCAW-XLVSDDPCSA-N	618.635	3.428	0	1	KGAF	
COc1cc2c3c(c1)O[C@@]1(c4cccc(OC)c4C(=O)c4c(O)c5c(c(O)c41)C[C@@](O)(C(=O)CO)C[C@@H]5O[C@H]1C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O1)[C@@H](C2)C3=O	587427516	DGZKKODDUXQFCK-UPMOFZQHSA-N	787.815	3.021	0	1	KGAF	
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1ccc2ccn(-c3ccccn3)c2c1=O	653869218	DZTDZUUQKYRCOU-ZBSSVRDMSA-N	603.626	3.380	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2cccc(OC)c2)NC(=O)C2(CCCC2)NC1=O	1772592498	VAXUDTHJJWPZNC-STNVVDJRSA-N	576.738	3.378	0	1	KGAF	
COc1nc(N)nc2c1ncn2CC[C@@H](CO)CO[P@](=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1	1772607830	LZLCXDSKFUTMSB-ILJHIZOXSA-N	584.570	3.341	0	1	KGAF	
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	2356286116	RIMPQGVEKYGCST-YPUFTAAYSA-N	502.696	3.295	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O	2356323104	IFGOPJQBSCYFNZ-YGDREVEASA-N	768.960	3.125	0	1	KGAF	
CCC(=O)O[C@@H]1[C@]23O[C@@]4(C)O[C@@]2(CC[C@](C)([C@H](OC(C)=O)c2ccoc2)[C@@H]3CC(=O)OC)[C@]23COC(=O)C[C@@H]2[C@@]2(C)C[C@@]3(O4)[C@@]1(OC(C)=O)[C@@H]2OC(C)=O	2356396017	YNMOOJGNNVRHEA-JNZQCMKNSA-N	758.770	3.372	0	1	KGAF	
CC(=O)OC[C@]12CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@@H](O)[C@@H](OC(C)=O)[C@H]2[C@]1(C)CC[C@@H](C(C)(C)O)O1	2356453814	MTUVNDNQOWCQSL-QHJNZXOHSA-N	722.913	3.014	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H](O)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@]4(C)CC[C@@]34C[C@@]43CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@@H]1O	2356583879	LMXZSKHOEAQAHJ-KGGWPKSHSA-N	636.867	3.288	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)C[C@@H]4[C@]3(C)CC[C@]3(C)[C@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)[C@H](O)C[C@@]43C)C2(C)C)[C@H](OC(C)=O)[C@@H]1O	2356586439	ZZBMDTNGBMRRFC-OVOPIWGGSA-N	855.072	3.141	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@@H]2C2=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@H]1O	2356777351	SWZMTTVYUGMJST-URFLUEHISA-N	793.004	3.382	0	1	KGAF	
CC(=C[C@H]1[C@H]2[C@H](C)[C@@H](O)[C@@H](O)C[C@@]2(C)C=C(C)[C@H]1C(C)=CC[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C(=O)O	2356805411	VICVGFPMYWBHGB-SIZHANIQSA-N	566.776	3.446	0	1	KGAF	
COc1ccc(CCN2[C](N)C(C(=O)NCCc3ccc(OC)c(OC)c3)=Cc3c2nc2c(C)cccn2c3=O)cc1	2356829840	ZJWYQWMINRPINK-UHFFFAOYSA-N	568.654	3.282	0	1	KGAF	
CCOC(=O)CNC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1	8681927	KMOAUCDEFVTELT-LEWJYISDSA-N	508.321	3.441	0	1	KGAF	
C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CCO)C1=O	13587630	CFZFWNSAJHUAEM-YHAMSUFESA-N	521.520	3.191	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccccc4F)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	27308201	AJMZRKBHIZEFKA-UHFFFAOYSA-N	575.645	3.075	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O	29489355	MIAHOWFGIYZPJD-XKBTXBLXSA-N	740.946	3.081	0	1	KGAF	
CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1	34801567	JNPBFUYIIHKFLC-DEOSSOPVSA-N	527.643	3.360	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H]2[C@@]34C(=O)[C@@H](O)C[C@@H]3OC(C)(C)[C@@H]4CC(=O)[C@@]2(C)C2=CC[C@@H](c3ccoc3)[C@]2(C)[C@H]1OC(C)=O	42806265	FTSWGUUXZGNMSV-UMDLGPEKSA-N	540.609	3.286	0	1	KGAF	
COc1cc(O)c2c(c1Br)C(=O)OCCCCC(=S)N[C@H](c1nc(CN)no1)CSC2	71280908	NAZDMQLULVBNAR-NSHDSACASA-N	531.454	3.237	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4ccc(OC(C)C)cc4)C3)nc(NC[C@@H](C)O)c2cc1OC	82119212	RGMKCGIAQIVLIB-IEBWSBKVSA-N	509.607	3.236	0	1	KGAF	
CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	82180692	ASYGNNMSCLRKEZ-YADHBBJMSA-N	516.708	3.454	0	1	KGAF	
C[C@H](NC(=O)c1ccc2c(c1)nc(Nc1ccc(Cl)c(Cl)c1)n2CCCN1CCOCC1)C(N)=O	82191120	GALROXNGJBCDAT-HNNXBMFYSA-N	519.433	3.413	0	1	KGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1	82214242	KRAMFIYBOAFHBO-PEGXMOMGSA-N	512.603	3.490	0	1	KGAF	
CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(OC[C@@H](O)CO)c2ccc(F)c(F)c2)c1Br	84586873	HUNKRAKTFQRWLG-FCDUAZGNSA-N	594.453	3.403	0	1	KGAF	
COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCC(=O)c4ccccc4)C3)n2)cc(OC)c1OC	84596427	SFVKCBLQHTYAIX-IBGZPJMESA-N	505.575	3.462	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](NC[C@](O)(Cn4cncn4)c4ccc(F)cc4F)C3)c(F)cc2c1=O	84711775	PQFDGMFYHVYEOD-OLRZCDJHSA-N	603.001	3.453	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@H](CO)[C@H]1O2	95599847	PIXFALWRGUDBBL-HXCADUBKSA-N	522.623	3.426	0	1	KGAF	
CCS(=O)(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C	95678587	DWJGCUYEXVCCPK-UMEGOILYSA-N	527.687	3.485	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95820758	JQTAMOVETDCWGS-NCXSOUSFSA-N	589.649	3.376	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O	95825228	ICGJMNFIRUJJTH-HHJKRLRDSA-N	625.766	3.158	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)O2	95848213	ZJSYKXMVEOUFIY-GLDPYIMESA-N	517.671	3.411	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O	95848755	GRQQCURPJJKOPI-IOKPGSKQSA-N	583.686	3.080	0	1	KGAF	
COc1ccccc1/C=C1\CN(CCN2CCOCC2)CC2=C1NC(=S)N[C@@H]2c1ccccc1OC	96282912	FIYQCXGGSVRMQS-PCLGYLGWSA-N	506.672	3.208	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1	104332824	YBTNADGDNYHXBJ-BYXVTNLJSA-N	538.714	3.213	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	104610206	GFXHDTIZTWTOED-ANSSSJFWSA-N	570.683	3.444	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	104612163	BJLSKGCKIHXSHE-GNSPLJBXSA-N	589.689	3.218	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)cs1	104950841	AJJSOHTWHITDEN-YADHBBJMSA-N	536.654	3.309	0	1	KGAF	
CCOc1ccc(CCNc2ncc(C(=O)NCCNC(C)=O)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1OC	105172755	YHXMKERWNPJQCT-UHFFFAOYSA-N	567.643	3.097	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(F)cc3F)CC2)C1	118799290	GXXIRGRFCRZVEY-UHFFFAOYSA-N	502.529	3.329	0	1	KGAF	
O=S(=O)(O)c1ccc2c(c1)cc(S(=O)(=O)O)c1nn(-c3ccc(/C=C/c4ccc(-n5nc6c(S(=O)(=O)O)cc7cc(S(=O)(=O)O)ccc7c6n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc12	169292911	FMIQLNFWQNQNMJ-OWOJBTEDSA-N	994.976	3.111	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	169301056	WPCFURQHDKJTAG-YJOPVJIXSA-N	846.035	3.493	0	1	KGAF	
N=C(CCSCC(=N)SC(=N)NC(=O)[C@@H](CO)c1ccccc1)SC(=N)NC(=O)[C@@H](CO)c1ccccc1	169698054	XPPRJYUINCGVHM-OALUTQOASA-N	574.754	3.185	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)O	169721381	HFNYGDLEULFDOF-KSNIQSMMSA-N	832.008	3.405	0	1	KGAF	
CC/C(O)=C1/C(=O)O[C@@H]2[C@@]3(O)[C@@H](OC(C)=O)[C@@]4(C)C[C@]35O[C@@]3(C)O[C@]26[C@H]1[C@](C)([C@@H](OC(C)=O)c1ccoc1)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@]6(O3)[C@@]51COC(=O)C[C@@H]41	299824323	BCCQXZBLFBDHTR-HPAIQLDLSA-N	856.871	3.420	0	1	KGAF	
O=C(c1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1)N1CCN(CCO)CC1	587184006	NIJXEZZSGXEKAJ-DAXSKMNVSA-N	502.356	3.088	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(C(=O)OC)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203286	DUVTWDWNVIVYDE-MDAVLULVSA-N	589.649	3.371	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(C(=O)O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205545	RXDIAMHVIDZZON-PXJNRBPISA-N	575.622	3.283	0	1	KGAF	
C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587298640	BNXOEGRUXJNKFR-DWHUHXOHSA-N	714.768	3.381	0	1	KGAF	
CCOc1ccc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309152	XFYNHDBDQNMWHH-CBECFOCPSA-N	642.657	3.238	0	1	KGAF	
Nc1sccc1[C@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317671	LYYAAALHIXGLAB-VDWHIMSASA-N	698.544	3.246	0	1	KGAF	
Cc1ccc(-c2nc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cs2)cc1	587318183	GXRYAVKFCFBJSA-WSWROVAQSA-N	619.648	3.069	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(C)c1cc(Cl)c(F)cc1N	961946188	BUCOLIIPMBVRGL-VBOOUTDYSA-N	539.007	3.016	0	1	KGAF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@]2(N1)C(=O)Nc1cc(I)cc(C(F)(F)F)c12	962900460	QXKYZSDEFXJDMY-SUMWQHHRSA-N	506.193	3.244	0	1	KGAF	
COc1ccc2c(c1OC)[C@](CF)([C@@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@H]13)N(C(=O)c1ccccc1N)CC2	963133273	AJJFEQDAMLBOCB-NYMGYTHQSA-N	876.021	3.067	0	1	KGAF	
CCOC(=O)[C@H](C1CCCC1)[C@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963669408	VAJFTBSPWPXBOU-VVEDBRRQSA-N	508.615	3.303	0	1	KGAF	
COc1ccc2c(c1OC)[C@@](CCN1CCOCC1)(c1cn(C)nc1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963795094	BBLBPZJVLWWCBJ-JGCGQSQUSA-N	571.678	3.461	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@@H]2OCCN[C@H]2c2cccc(C(F)(F)F)c2)cc1F	1857638967	LYMPFPNZOWWYPE-IRXDYDNUSA-N	522.477	3.124	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(-c3nc4cc(C(=N)NC(C)C)ccc4[nH]3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	2178320216	PXDMPZUGUKULOI-ITKRTVBJSA-N	624.647	3.015	0	1	KGAF	
COc1ccc([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)cc1	2356465618	ATMFHNWRJMSKJS-QEHFTRCTSA-N	629.728	3.384	0	1	KGAF	
CC(=O)OC(C)(C)CCC(=O)[C@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C	2356520076	ZFZUVOGTEOWRBB-APQQWLNDSA-N	694.903	3.045	0	1	KGAF	
CC(=CC=CC[C@H](O)C[C@@H]1CCC[C@H]2O[C@@](O)(CC[C@H]3CC[C@@H](O3)C(=O)O1)[C@H](O)[C@@H](O)[C@H]2C)CC=CC=CCCO	2356586650	JJIXDMGVTIOVNJ-HEZQVURXSA-N	578.743	3.384	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](C[C@H](C)CC)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@H](C)OC(C)=O	2356619089	SVBLJQAMQKXPFK-ZGCZFDTPSA-N	762.002	3.297	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@@](C)([C@H]2CC(=O)OC)[C@@H]2CC[C@]4(C)C(=C2[C@H](OC(C)=O)[C@]13O)[C@H](OC(C)=O)C(=O)O[C@@H]4c1ccoc1	2356693659	MYVFKKIXMOXVPS-MOHZICFDSA-N	684.735	3.417	0	1	KGAF	
CC(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@@H]13	2356839869	LZEWOYWZZKHFGF-OLHNGIKWSA-N	829.015	3.396	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCNS(=O)(=O)c3ccc(C)cc3)cc2)cc1	3318327	QVUOMTCXKNUSCN-UHFFFAOYSA-N	503.602	3.112	0	3	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	72134173	BIWNHCYYAWPRMW-TWUWCHPWSA-N	635.736	3.176	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	755881	MKSMUPYGBMXUHK-URLMMPGGSA-N	570.690	3.074	0	1	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NC)CC1(CCCCC1)O2	789299	CHELMMAWDYQCHC-GGAORHGYSA-N	514.667	3.368	0	1	KGAF	
COC(=O)C1=C(OC(=O)/C=C/c2ccc(Cl)cc2)[C@H](C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@H]1C[C@@H](c1ccccc1)[C@@H]2C(=O)OC	6009906	RHNSIKHBGRFOHZ-VJHMBZCRSA-N	627.042	3.240	0	1	KGAF	
O=C(NC[C@@H]1CCc2ncncc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1	27873457	GJUHXFHAASXNFI-RTVRTQBESA-N	567.756	3.147	0	1	KGAF	
COc1ccc(C[C@H](C[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NC[C@H](O)C(=O)O)C(=O)O)cc1OC	29405582	IOBHDZUZXNYYPX-SDHSZQHLSA-N	535.593	3.425	0	1	KGAF	
COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@@]2(O)[C@@H](O)[C@H](C(=O)N(C)C)[C@@H]3c2ccccc2)cc1	59790612	DAPAQENNNINUPW-JYMJESEASA-N	505.567	3.051	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@H](C)CC	82236743	CHZZXOIXXDTNHL-ZQMYSKGWSA-N	507.075	3.402	0	1	KGAF	
CCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)/C=C/[C@H]3C/C(=C\C(=O)OC)C[C@@H](C[C@](O)(O2)C1(C)C)O3	85547467	COKSHECSBQOSFI-NZCKTZNVSA-N	852.968	3.168	0	1	KGAF	
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cccc(NC(=O)Nc2ccccc2C)c1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(C)cc1)C(N)=O	95541662	YQQZCZBPEZRSPG-CDBYGCFJSA-N	816.916	3.376	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O	95595122	FFYQWQOIWRIXMB-HHZPHCBESA-N	744.886	3.454	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1	95900826	OKSBXXIUCLCGOM-IFPZXYOKSA-N	515.006	3.406	0	1	KGAF	
COc1ccnc(-c2nc(C)c(Cl)c(NC[C@H](NC(=O)CCCN3CCNCC3)c3ccccc3)n2)c1	96271224	PWPQIEUUVHPJDV-QHCPKHFHSA-N	524.069	3.464	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C	96285533	QWYSUQIZLNHTSH-VFUKXHBFSA-N	645.576	3.017	0	1	KGAF	
CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]2CCCC[C@@H]21	100425204	QTDPGMAKDPBABE-WBVHZDCISA-N	524.665	3.220	0	1	KGAF	
CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1NC1CCOCC1	113477641	JGCBLHLFAFWUNH-UHFFFAOYSA-N	536.725	3.250	0	1	KGAF	
CC(=O)N1CCn2nc(Nc3cc(-c4cccc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)cc2C1	116054011	QCDUULHSKGEKAU-UHFFFAOYSA-N	581.677	3.188	0	1	KGAF	
Oc1ccc([C@@H]2Oc3cc4c(c(O)c3C[C@@H]2O)[C@H]2c3c(O)cc(O)cc3O[C@@](c3ccc(O)cc3)(O4)[C@@H]2O)cc1	238778071	FYHHLMRXXMJAPQ-AMCZOZDPSA-N	544.512	3.382	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@]5(C)[C@@H]6CC=C7[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@@]7(C)[C@]6(C)CC[C@H]5[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1OC(C)=O	255214550	HBQZUMKEJXJPDB-CKOZLANZSA-N	967.156	3.126	0	1	KGAF	
O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCCCN[C@@H]2CCOC2=O)c1	299834175	UORPSNBTBIOCQD-CQSZACIVSA-N	506.289	3.155	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cncc(OC)c4[nH]3)c2)cc1	586951805	AEQIHWCRALIEAL-KTKRTIGZSA-N	564.624	3.264	0	1	KGAF	
C[C@]1(c2ccc(Cl)c(Br)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283276	RNECJHHMJXCGNY-MJCVKICDSA-N	649.874	3.227	0	1	KGAF	
O=C1[C@H]2O[C@H]2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@@H]2[C@@H](c2ccc(O)cc2)O4)[C@@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	587289735	GUYLEXDHZFTHNQ-KENCIEISSA-N	813.250	3.063	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4cccc(F)c4F)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291580	RKLOVXFMIYLCKK-CCWOLWBXSA-N	624.545	3.175	0	1	KGAF	
CC[C@H](C)CN(C)c1ccc(F)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295793	WCTIMBZZWSAYAP-XDJBYSDWSA-N	639.673	3.259	0	1	KGAF	
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587296849	XMMXFKYBVREPBT-DEUNZYAHSA-N	778.852	3.281	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc(C(=O)O)ccc1O2	587303617	UTGWNCQIQOTJFI-NNDYVYCFSA-N	777.776	3.042	0	1	KGAF	
COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1	587356475	JYQYYMXVCXGMRK-RQBLKXSMSA-N	674.630	3.112	0	1	KGAF	
CS(=O)(=O)c1ccc(C(=O)[C@@H]2C(=O)CCC[C@@]23N[C@@H](C(=O)O)Cc2c3cnc3ccccc23)c(Cl)c1	963236324	WMOYHBDHUSWJQI-JJTGBXKASA-N	526.998	3.338	0	1	KGAF	
CCOC(=O)CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772596309	UNLQAMCMAYMLED-UHFFFAOYSA-N	631.040	3.244	0	1	KGAF	
Cc1cccc(N(CCC(=O)O)C(=O)c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2F)n3C)n1	1772644532	ICZYQAGHKWASMG-UHFFFAOYSA-N	503.538	3.433	0	1	KGAF	
O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(CN5C(=O)CCC5=O)sc34)c2O1)N1CCNCC1	1911577147	HDYYKIHPDVFOOZ-HXUWFJFHSA-N	511.003	3.001	0	1	KGAF	
CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@H](O)[C@H]4O)c(Cl)c3oc2=O)ccc1O	2356317754	PVBGAGFRLSUWAK-SPEYYTFGSA-N	575.998	3.215	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](O)[C@@H]([C@@]2(C)CC[C@H](C(C)(C)O)O2)[C@@]2(C)CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]12C	2356561261	WLWKLTIIRAWGET-BSKGLJTDSA-N	664.877	3.471	0	1	KGAF	
CC=C(CO)C(=O)O[C@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2cc[nH]c(=N)c2C2=CCC4=C2[C@@H](CC2=CN[C](N)C=C2C4)[C@@]1(C)O3	2356864192	UFTRPTGVHRBXBX-ZYDNKOGHSA-N	677.734	3.302	0	1	KGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NCC4CC4)O[C@@H]2CO3)cc1	95892863	IGRBOWQNYYEHHT-NMVJMZGASA-N	507.587	3.244	0	3	KGAF	
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	5553926	LXWLOFYIORKNSA-ADDYKUQZSA-N	622.708	3.148	0	1	KGAF	
CCCOc1ccccc1N1CCN(Cc2nc3c(C(=O)N[C@@H]4CN5CCC4CC5)cccc3[nH]2)CC1	13539207	BCVLPDNMZNZKHT-XMMPIXPASA-N	502.663	3.498	0	1	KGAF	
O=C(O)C[C@H](NC(=O)c1csc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)c1)C(=O)CSCc1ccccc1Cl	27554430	GLQGBIUHNGLPEY-FQEVSTJZSA-N	627.118	3.359	0	1	KGAF	
CS(=O)(=O)Oc1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12	28459773	TVOPQHIKUYPQLB-FQEVSTJZSA-N	535.669	3.234	0	1	KGAF	
N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCN(C(=O)CCCCCCCCCCCN)CC1	28643936	ORBQBTOVRNKIFK-VWLOTQADSA-N	647.809	3.146	0	1	KGAF	
CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccccc3)CC2)c(F)c1	36479946	CDDNTKMGFOAWQC-UHFFFAOYSA-N	516.616	3.262	0	1	KGAF	
Cc1cccn(-c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)C[C@@H]3C(=O)Nc3ccc(Cl)cc3)c(F)c2)c1=O	58591374	LOLAELNTRQLOQD-PMACEKPBSA-N	547.008	3.023	0	1	KGAF	
O=c1[nH][nH]c2nc(CN3CCCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)nc3cccc1c32	59281521	PLXLVZBDQOWZGB-UHFFFAOYSA-N	514.611	3.363	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	82198471	MCMXRSQXGBISAF-CIMCOABOSA-N	525.646	3.327	0	1	KGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)[S@@](=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95546995	NBIRSMNKLQGFQM-MBIGKPBGSA-N	830.106	3.001	0	1	KGAF	
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CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(c1ccc(N2CCNCC2)nc1)C(F)(F)F	963132356	AJMQALHPSNXOHF-BTYIYWSLSA-N	513.542	3.000	0	1	KGAF	
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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]3OC([C@H](O)C(C)(C)O)=C[C@@H](C)[C@H]3[C@@]12C	2356336281	KTGOQQJJZLHPBH-AKMNQIQESA-N	662.861	3.452	0	1	KGAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C	2356340054	GIQXKAXWRLHLDD-ZVJSYNFVSA-N	552.705	3.424	0	1	KGAF	
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CC=C(C)C(=O)O[C@H](C)[C@](C)(O)C(=O)O[C@H](C)[C@H](OC(=O)[C@@](C)(O)[C@@H](C)OC(=O)C(C)=CC)c1cc(OC)c2c(c1)OCO2	2356394461	AENRKCLQOOLIEF-FLONVROUSA-N	622.664	3.238	0	1	KGAF	
C[C@H](CC[C@](C)(O)C(C)(C)C)[C@H]1CC[C@]2(C(=O)O)C3=C(CC[C@@]12C)[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]2O)C(C)(C)[C@@H]1CC3	2356436233	FWFBFASIWFTQFR-SKNFSKSSSA-N	827.062	3.023	0	1	KGAF	
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CC(=O)O[C@H]1[C@@H]2[C@]3(CC[C@]45C[C@@]46CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]6CC[C@H]5[C@]3(C)[C@H]1OC(C)=O)CO[C@@]1(C(C)(C)O)CC[C@@]2(C)O1	2356481586	UZSZTNKGIQMEOL-KMFHCBDVSA-N	720.897	3.380	0	1	KGAF	
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C[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@H]4[C@@H]5C[C@H]6O[C@@]7(CC[C@@H](C)CO7)[C@H](C)[C@@H]6[C@]5(C)CC[C@@]43C)C2)O[C@@H](CO)[C@@H]1O	2356670837	DVEBUDVLCZREQW-WDMCHDNCSA-N	752.983	3.108	0	1	KGAF	
COc1ccc(C[C@@H]2NC(=O)[C@]34OC(=O)OC=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]3[C@H](O)C(C)=C(C)[C@H]24)cc1	2356688278	UKXQRSOMKIGRCJ-COLJYRLESA-N	525.598	3.001	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@H]([C@]34CCCC[C@@H]3CCc3ccccc34)C=C[C@]21C(=O)O	2356775616	OWDVTBNZFXEMKE-DGKGGJIWSA-N	821.880	3.138	0	1	KGAF	
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CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1	2356811106	BEFYXGMBMJSBNP-OZROLARFSA-N	685.907	3.319	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@@]2(CC(=O)O)CC2=C[C](N)NC=C2)c1O	2356820248	YWKOJTOTNXMOOJ-ZMIMGVLTSA-N	783.940	3.097	0	1	KGAF	
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C[C@@H](CCCCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)N=C(N1)N32)OC(=O)[C@@H]1[C@H](C)N[C@@H]2NC(=O)C[C@H]3CC[C@@H]1N32	2356868654	XECRMSRKSAZFEY-YNSZUQJNSA-N	542.769	3.236	0	1	KGAF	
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CCO[P@](=O)(O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC)[C@@H](C)CC	26651870	SYJDNYDJYYTCSB-TZYHBYERSA-N	505.552	3.180	0	1	KGAF	
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COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](CO)NC3CCCC3)c2=O)c1F	29048088	JZSROLNMVMWIPH-GOSISDBHSA-N	517.548	3.353	0	1	KGAF	
CC(=O)Nc1ccc(CN[C@H]2C[C@H](N(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	40933975	GXMWJFIHTJCCIL-SGNDLWITSA-N	533.595	3.151	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)CN(C)Cc1ccccc1	49762465	JNTKPVOLJAHUBC-PTJQVGQKSA-N	546.668	3.190	0	1	KGAF	
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CC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@@]21C	66114402	KLTBPPZMCKDFRK-AVGDXGFQSA-N	612.804	3.008	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)OCCN(C)C)cs1	82072341	SHNZZTCKPAEKCZ-UHFFFAOYSA-N	511.604	3.034	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95833998	WEPIMXJLENMARA-XMERXJNXSA-N	605.710	3.167	0	1	KGAF	
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COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3ccno3)COC2)c(F)c1	169710368	DTMIQGWAUKXLMT-CYBMUJFWSA-N	501.898	3.297	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCC1	169729343	CCRXOGOQFWDYFL-CQWPGAKGSA-N	790.012	3.039	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@H]3O)C1)=NO2	238752217	UXPNMQCEVMBCIR-OVSMBABESA-N	832.135	3.232	0	1	KGAF	
CCOC(=O)c1ccc(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	253682358	HRKMZDYGQKUYOP-XTIRZIBVSA-N	688.733	3.485	0	1	KGAF	
OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc4c(c3)[C@@H](c3cc(O)cc(O)c3)[C@H](c3ccc(O)cc3)O4)c2)[C@@H](O)[C@H](O)[C@H]1O	257415287	FICNVOULKMUCLH-RDNTVTOHSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
CC(=O)O[C@@H](CCCCCCCCCCCC[C@@H](OC(C)=O)C1=CC(=O)O[C@@H]1O)C1=CC(=O)O[C@H]1O	257926770	SGENNHSRGUVUSS-CEWHCAETSA-N	510.580	3.134	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1)OCc1ccccc1	299878989	KBGFMCUZQJAQLF-SSBOKUKZSA-N	559.663	3.382	0	1	KGAF	
O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@@H]23)N1CCOCC1	474609846	WDXMJVPEBNMIHZ-JECRDHHXSA-N	559.651	3.478	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(Cl)nc4[nH]3)cccc12	586938823	YJFDEUYMKLZHNI-KRWDZBQOSA-N	515.043	3.113	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)cccc12	586938872	ZAVXCMSFHGKXBC-GFCCVEGCSA-N	541.943	3.091	0	1	KGAF	
C/C(=C\[C@@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)N(C)C	587281328	DJWVTQXJAMJOFJ-ISLOKHRLSA-N	684.536	3.019	0	1	KGAF	
CC1(C)Cc2[nH]c3ccc(F)cc3c2[C@@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587292512	GWHVESBBAQIOJE-JXCXDWAOSA-N	647.652	3.384	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2cccc(F)c2)(c2cccc(F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295425	UIODWBOJGQZCIH-AVZIZDPMSA-N	648.611	3.312	0	1	KGAF	
CC(C)[C@@]1(c2ccc(Br)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316317	DKMRZUDOGMHMJF-RIDUMFQOSA-N	649.512	3.271	0	1	KGAF	
Cc1ccc(C)c([C@@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587319339	NQBDAOOCIIPZHA-VWDUUNGPSA-N	670.667	3.155	0	1	KGAF	
COc1cc2c3c(c1)O[C@](C(N)=O)([C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]4[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C4(C)C)[C@@H](C2)C3=O	587435747	JFJDOUWOSUERAS-QMHSJCQXSA-N	679.859	3.337	0	1	KGAF	
CC1(C)C[C@H]2C3=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@]4(C)[C@@]3(C)C[C@H](O)[C@]2(CO)[C@H](OC(=O)c2ccccc2)C1	618005613	GRNFGBBADZIGAQ-XRDMHZEESA-N	873.090	3.235	0	1	KGAF	
COc1ccc(Br)c([C@@]2(C)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1	961946033	AYHXNVCXXIUEIB-QXTIUPHPSA-N	580.479	3.413	0	1	KGAF	
COc1cc(Cl)cc([C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c1O[C@@H](C)C(=O)O	963685719	HWYDSKVKVGGJDZ-JYTOHQQHSA-N	569.010	3.322	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O	1772625652	DCCDKFSIGJHIIF-QACLQDTKSA-N	550.744	3.343	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OCc1oc(=O)oc1C	1857554366	XPYADGDJYKUHNG-DNQXCXABSA-N	665.633	3.372	0	1	KGAF	
COC(=O)[C@H]1[C@@H](C(=O)CC[C@H]2[C@H](C)OC(=O)[C@H]2C)CC=C2C[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O)[C@@H](C)O3)CC[C@@]21C	1857766882	JDVSGKQORRRBRS-BCAAMMRQSA-N	536.662	3.355	0	1	KGAF	
C[C@]1(CCc2cccc(O)c2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@@H]1O	2356314632	ZTIDCWZOKHQRMT-DKRHUIDYSA-N	506.507	3.384	0	1	KGAF	
CO[C@H]1CO[C@@H](O[C@H]2[C@@H](OCC[C@@H](C=C[C@H](C)[C@@H]3C[C@H](O)[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C(C)C)O[C@@H](CO)[C@@H]2O)[C@H](OC)[C@@H]1O	2356332566	HSNWVAHNEQGZIV-JVWDKEPNSA-N	754.999	3.030	0	1	KGAF	
CCCCC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@H]5[C@@H]([C@H](CC[C@H](N)O)c6cnc[nH]6)NC(=O)[C@H]5CO)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]3(C)[C@]21C	2356368128	IKHNXUXVWOBGSM-GBRGSRRLSA-N	987.286	3.322	0	1	KGAF	
N[C@@H]1CCC[C@]1(C[C@@H]1c2cc(O)c(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2N(C(=O)C=Cc2ccc(O)c([C@@H]3CC[C@@H](CNc4ccc[nH]4)c4nc[nH]c43)c2)[C@@H]1C(=O)O)c1ccccc1	2356505704	LWQGPZGLIURBNJ-MFKXZRRPSA-N	906.990	3.205	0	1	KGAF	
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	2356539384	MWIMSGXJCIVHEU-RGODFAACSA-N	579.613	3.408	0	1	KGAF	
CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(O)[C@@](C)(CC[C@H](O)[C@]2(C)C(=O)O)[C@H]2Cc3occc3[C@@H](C)[C@H]21	2356539909	FQVIARFFWPPJGL-WBMWJUFUSA-N	526.582	3.326	0	1	KGAF	
CCCC(=O)c1c(C)cc2cc(OC)cc(O[C@@H]3O[C@H]([C@H](O)CCc4ccccc4)[C@H](O)[C@@H](O)[C@@H]3O)c2c1O	2356575479	OEXSOEZSZACGFV-HLLFYSRMSA-N	540.609	3.025	0	1	KGAF	
CC(C)[C@@]1([C@@H](C)O)CC[C@@H]([C@H]2CC[C@H]3C4=CC[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)C4=CC[C@]32C)C(=O)O1	2356586500	CEVOADNZIYQSMG-BQNBOTTFSA-N	618.808	3.399	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@@H]6COCC[C@@H]6[C@@H]5C)CO4)[C@H](O)[C@@H]3O)c2c1O	2356728114	ZEYVAITXDCGYQB-ZYRMCZJJSA-N	636.694	3.277	0	1	KGAF	
CCCC=CC=CC=C[C@@H]1OC(=O)C[C@H]2O[C@@H](CC(=O)[C@@]3(O)O[C@@H](C[C@@H]3C)C1(C)C)C[C@H](O[C@@H]1OC[C@H](OC)[C@H](O[C@@H]3OC[C@H](OC)[C@H](O)[C@H]3O)[C@@H]1OC)C2(C)C	2356800097	PREVICKMOYICEF-DRFOLOPMSA-N	810.975	3.303	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c([C@H](Cc3cccc(O)c3)C3=CCNC(N)=C3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C@H](N)C=C1	2356854316	RNPDCAAYMCBSRE-AYHYBCKESA-N	712.800	3.005	0	1	KGAF	
CCCCC[C@H]1C2=NC=CC2=CN1O[C@@H]1[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]1O	2356863092	UPMQCPYVVXICPN-WFZMJDOCSA-N	676.675	3.426	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]3(OC(=O)NCc3ccccc3)C2)cc1	72120514	BKDGCNPZUMUDNB-FQLXRVMXSA-N	618.709	3.018	0	3	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C1CCCC1)O[C@@H]2C	199748142	CYURLYIIIPZTGC-GEHWWWAJSA-N	510.631	3.305	0	3	KGAF	
O=C1Nc2cccc(Cl)c2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccc(O)cc1	2486101	ZULAIEOXVLUMEX-NOOLENRPSA-N	567.086	3.225	0	1	KGAF	
COC(=O)[C@H](Cc1cn(C(C)n2cc(C[C@H](NC(C)=O)C(=O)OC)c3ccccc32)c2ccccc12)NC(C)=O	5581781	KRFVEJJAWWKVPD-UIOOFZCWSA-N	546.624	3.103	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C	26490107	PACREYHQMKNGGT-VHBSSOFISA-N	710.917	3.397	0	1	KGAF	
C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CC(=O)N(C)C)C1=O	27331335	MFCVXKOCPKDPJJ-YMGMXPECSA-N	562.573	3.287	0	1	KGAF	
CCC(=O)NCCc1cc(Oc2c(I)cc(C[C@H](N)C(=O)O)cc2I)ccc1O	27619724	PMTBOOCYQRDDKX-INIZCTEOSA-N	624.213	3.417	0	1	KGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@H](C(=O)O)c1ccccc1	28020052	QHBUUVXOSDZZGA-RSYZFUPGSA-N	672.726	3.401	0	1	KGAF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O	28097776	MTEYIGBTTNVDSH-UPRLRBBYSA-N	587.673	3.436	0	1	KGAF	
CC1=N[C@H](NC(=O)CC(C)(C)N)C(=O)N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2ccccc21	28261410	HZQYXKGJVLWXMY-HHHXNRCGSA-N	522.613	3.459	0	1	KGAF	
C[C@@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccc(F)cc3C(N)=O)ccc2F)CC1	40934679	MOLVTDCKWKCXOQ-GOSISDBHSA-N	523.536	3.395	0	1	KGAF	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC12C[C@@H]3C[C@H](C1)CC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)(C3)C2)C(=O)O	49776388	GIAWKYMKJDSNPI-YKEPCSEUSA-N	650.842	3.157	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)cs1	82069031	PZWOENPLUMHRFC-NHCUHLMSSA-N	506.628	3.335	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC	82197117	IQZIYBILMCLBHE-LZNRXBQRSA-N	505.011	3.087	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C	95689479	XWLPDPDFVWQKHJ-WZOHSFFVSA-N	525.650	3.225	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1cccc(C(=O)O)c1	95726113	IIOPXWBDKDXPRR-ZOCZFRKYSA-N	541.464	3.048	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95754843	VIKNVZKFDDFNEG-IZVMNLJQSA-N	609.189	3.090	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95856369	CZAFVARVLMUHDY-OWOAZTCBSA-N	605.710	3.167	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C[C@@H]3OCOCO[C@@H]3C2)Cc2ccccc2)cc1	96169926	KIHWXCNJXTZJEE-UEZAHFTQSA-N	591.723	3.373	0	1	KGAF	
Cc1cccc(NC(=O)[C@@H](C[C@H](O)[C@@H](N)CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)C(C)C)n1	96270487	VHBDKZHYKHNEKG-RRPUWOKSSA-N	516.086	3.460	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](n2c(-c3cc4ccccc4oc3=O)nc3ccccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	96906691	UCUNVGCJQSMYPJ-PMHJDTQVSA-N	520.494	3.134	0	1	KGAF	
NCC[C@@H](NC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(N4C[C@@H]5CC[C@@H](C4)O5)nc3[nH]c2=O)c1)c1ccccc1	103250267	MRWURALZVKJHPD-AWRGLXIESA-N	588.068	3.411	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2	104371144	HAUGPTWRYPYVMI-KEKPKEOLSA-N	563.743	3.206	0	1	KGAF	
CC[C@H](COC)Nc1nc(N2CCN(CCNC(=O)CCOc3ccc(F)cc3)CC2)nc2cc(OC)c(OC)cc12	105127348	MAOHTKPJOVVEBM-JOCHJYFZSA-N	584.693	3.330	0	1	KGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4cocn4)c(OCC(=O)O)c3)CC2)cc1	115249987	YXUHWUUHJFUDQO-UHFFFAOYSA-N	501.561	3.103	0	1	KGAF	
COCCN1CCN(c2nc(N)c3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)[nH]n5)ccc4C)c3n2)CC1	140593222	YQSDBEMOKUHDSL-UHFFFAOYSA-N	559.679	3.095	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2	165773513	KTPPADKJWLPNIZ-CONSDPRKSA-N	673.811	3.210	0	1	KGAF	
COc1ccc(OC)c(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c5ccco5)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)c1	169367875	XRQUEEBVRFPGRD-OAGWZNDDSA-N	899.940	3.441	0	1	KGAF	
Cc1cc(-c2cn(CCNC3CCCC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)ccc1F	206948973	LBTKEPYWOLJQQB-UHFFFAOYSA-N	506.630	3.385	0	1	KGAF	
N=C(N)c1ccc(CCNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1	253930800	YYJPEOLRXKZPOR-MEKGRNQZSA-N	746.914	3.059	0	1	KGAF	
CNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc(Nc3ccc4ncsc4n3)cc2NC2CCOCC2)CC1	299820024	GAWHABBIPARPDM-WKILWMFISA-N	509.636	3.455	0	1	KGAF	
CC(C)C[C@]1(CCc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310753	LJCSGJSSELHLQM-WVTCYKEDSA-N	606.668	3.314	0	1	KGAF	
O=C1CCCC(=O)C1[C@@H]1C2=C(CCC[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)Oc2ccccc21	587318926	JZRSYSNQJBMNDW-YABZMMGUSA-N	726.731	3.187	0	1	KGAF	
CN1C(=O)N(CCCC[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)[C@H]2[C@H]1N=CN2C	587341186	VOCVMPPRQONTCV-FQUWXVCBSA-N	508.550	3.382	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@](CN1CCN(C(=O)OCC)CC1)(c1ccc(S(C)(=O)=O)cc1)CC2=O	587482580	CZOWGDBCCFGPRE-MHZLTWQESA-N	530.643	3.383	0	1	KGAF	
CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@]1([C@@]2(CO)CO2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587750040	REBTUVIBBPSXDO-INGSGNIXSA-N	614.597	3.303	0	1	KGAF	
COc1cc(N2CC(F)(F)C2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21	1772571482	JIRFLDSMSTVPJZ-UHFFFAOYSA-N	506.462	3.383	0	1	KGAF	
O=C(NC1CCCC1)c1ccc(S(=O)(=O)NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1	1772593784	GACVSPXPWRWRIH-XSVIJKGOSA-N	605.757	3.022	0	1	KGAF	
CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(NC(=O)c2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl	1772644649	YHCXPFPDBMZEBV-KYJUHHDHSA-N	719.287	3.389	0	1	KGAF	
O=C(CC12CC3CC(CC(C3)C1)C2)NCCCOCCOCCOCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1857589950	QZXOBLQTDLMPBV-UOZGOURTSA-N	652.789	3.052	0	1	KGAF	
COc1ccc2c(Cn3cc(Cn4c(=O)n(Cc5cn(Cc6cc(=O)oc7cc(OC)ccc67)nn5)c5ccccc54)nn3)cc(=O)oc2c1	1857615858	SUWVQCCSZMRAFK-UHFFFAOYSA-N	672.658	3.409	0	1	KGAF	
CO[C@H]1CO[C@@H](O[C@H]2[C@@H](OCC[C@@H](CC[C@H](C)[C@@H]3C[C@H](O)[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C(C)C)O[C@@H](CO)[C@@H]2O)[C@H](OC)[C@@H]1O	2356337610	YAWQNZMGMZHUNP-JVWDKEPNSA-N	757.015	3.254	0	1	KGAF	
COc1c2ccc3c1O[C@@H]1c4c(cc5c(c4-c4c[nH]c6ccccc46)CC[C@]4(O)[C@H](O5)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@H](O)[C@H]4O)O[C@@H](Cc4ccc(cc4)CCO2)[C@H]31	2356350490	CYXNKTKYIHXEBF-HBVFXZEMSA-N	835.863	3.132	0	1	KGAF	
COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(=O)CCCC(C)C)c(C3CCCC3)cc2c1	2356352148	NXKGDWDBHBSBRC-OPSRPDEXSA-N	532.630	3.399	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(CO)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@H]3C)[C@@]1(C)COC(=O)c1ccccc1	2356386781	WDZQMGLXMSFDSW-CSGVXIIZSA-N	550.648	3.169	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC1=O	2356427319	WBSKRKWHUWMBFP-QCOJBMJGSA-N	639.831	3.296	0	1	KGAF	
COC(=O)[C@](C)(O)[C@](O)(C[C@H](C)CCCC(C)=CCCC(C)=CCCC1=CCN(CC(=O)O)C1=O)C(=O)OC	2356466667	PBGOFPAIXNMCGP-YDTRGFDASA-N	551.677	3.317	0	1	KGAF	
CC[C@@H](C=C[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C	2356485123	TZCNBGOTFQYFAL-JYYUVQBTSA-N	736.984	3.449	0	1	KGAF	
CO[C@H]1[C@@H](O)[C@@H](O[C@@H]2CC[C@]3(C)C(=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@]5(CC[C@@H]43)[C@H]67)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@H](C)O2)[C@@H](C)O1	2356555074	IJURZYNOTGJREA-AHRPQAJZSA-N	778.933	3.232	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)[C@@H]([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)C[C@](C)(C(=O)O)[C@@H]5CC[C@@]43C)[C@H]2C1	2356737130	WUGWTCJZTVXURN-IAZXEYQMSA-N	648.834	3.367	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@@H]2[C@@](C)([C@@H](O)C[C@H]3OC(C)=O)[C@@H]2C[C@H](O)O[C@@H]3C[C@H]([C@@H]4C=COC4=O)C(C)=C3[C@]12C	2356784330	ODWKAOCCKSGGAU-PWFLBZRTSA-N	600.705	3.355	0	1	KGAF	
COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12	24635216	LOTXYIHNXPXFKM-GFCCVEGCSA-N	516.555	3.381	0	3	KGAF	
O=C(C[C@@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1	102834052	GLXSTHXGWBHPKH-LKFXDNJTSA-N	510.606	3.110	0	3	KGAF	
CCCCCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCCN(C)C	4237041	CPIYZAPNQAZLNF-BTMGPYGNSA-N	508.729	3.145	0	1	KGAF	biogenic
CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1	14943521	ORMVNOAVWATWEE-UHFFFAOYSA-N	568.748	3.030	0	1	KGAF	
CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CSCCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O	26180563	YTDCLZOYDJEJQM-HXBJCGEWSA-N	723.999	3.131	0	1	KGAF	
CC(=O)Nc1ccc(CNCC2(O)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1	26997746	QHSQQOSVPLHIRM-UHFFFAOYSA-N	501.635	3.256	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1ccnc1)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)C(C)C	29212666	SUVOULMEGDPBJQ-KHMBHJAXSA-N	630.852	3.196	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)c1nc2ccccc2[nH]1	42964101	NCZYIAFSLYVJAE-MHDHXZMLSA-N	638.769	3.383	0	1	KGAF	
CC(C)(C)[C@H]1CC(O)=C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1	53122842	TVIFGVZDRIOKHO-HXUWFJFHSA-N	550.634	3.369	0	1	KGAF	
C[C@@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1	64560859	AEACXIXTPAQTGN-GFCCVEGCSA-N	509.872	3.392	0	1	KGAF	
CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCCO)CN3c2ccccc2)cc1	66258805	POWYUAASQOPXBA-UHFFFAOYSA-N	520.674	3.154	0	1	KGAF	
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C/2CO[C@@H]1OC[C@@H](O)[C@@H](OC(C)=O)[C@@H]1O	67957781	DWOIXRLFJBZDSB-PRWQEFMZSA-N	656.773	3.244	0	1	KGAF	
COCCN[C@H]1CCc2ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)c2CC1	84759159	QUTLMJQMDUXAPK-XKXFETGASA-N	527.069	3.454	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C	95691436	HCZWFODQKFSZHJ-XHNVNVPESA-N	508.619	3.005	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)C2=O	95834913	WJSZKGKLGIRMKW-HHJKRLRDSA-N	526.634	3.297	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1	95861647	XVYOOKZSJKWNFH-ZRLASMASSA-N	599.692	3.456	0	1	KGAF	
O=C(CC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C[C@@H]2CC[C@@H](C1)N2CCO	101130844	FXFOLNQQHHEMOR-OPBMBUAESA-N	536.138	3.500	0	1	KGAF	
O=C(c1nn([C@H]2CCCN(CCC3CCOCC3)C2)c2c1CS(=O)(=O)c1c(Cl)cccc1-2)N1CCOCC1	112941516	AVYIJPUHWYOVRO-FQEVSTJZSA-N	563.120	3.417	0	1	KGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@H]32)c2cc(OCc3nn[nH]n3)ccc12	205039924	BOSDLVVHOBLQSS-YTJPUZGESA-N	565.993	3.034	0	1	KGAF	
CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CCNCC3)c(C(F)(F)F)cc2c1=O	205401182	UJFWWNYZLNOKFG-UHFFFAOYSA-N	579.428	3.263	0	1	KGAF	
Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3C(=O)Nc3ccc(O)c(F)c3)n(-c3ccccc3)c(=O)c12	208983549	JNKKRWUZMNABPS-HNNXBMFYSA-N	514.521	3.436	0	1	KGAF	
CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O	210280498	XCZDYKRNHKYRTQ-HQHUNAKVSA-N	549.672	3.033	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O	255219051	HZNZWAPQMPCEHW-GLBOHYSYSA-N	664.833	3.135	0	1	KGAF	
C[C@H]([C@@H]1C=C[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CCCCCN1C	255261778	QWRHFFQLESYYNW-NFQFFZFNSA-N	591.830	3.088	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C	257554976	ULQXKOIGVXLOOC-UNGOFPFHSA-N	500.684	3.183	0	1	KGAF	endogenous,in-man
CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@](C)(O)[C@]13O[C@](C)(COC(=O)c1ccccc1)[C@H](C[C@@H]2OC(=O)/C=C/c1ccccc1)[C@H]3O	299856815	CFCWERMAAXCFKA-OOPGHEDASA-N	636.694	3.403	0	1	KGAF	
O=C(Nc1ccc(I)cc1)C(=O)Nc1ccc(NC(=O)[C@@H](c2ccccc2)S(=O)(=O)O)cc1	473090645	WYXKKFORWNIOFC-LJQANCHMSA-N	579.372	3.436	0	1	KGAF	
O=S(=O)(NCCc1nc2cc3c(cc2[nH]1)OCO3)c1cc(Br)ccc1Br	586943501	YYXFKXYMWBCUKE-UHFFFAOYSA-N	503.172	3.338	0	1	KGAF	
Cc1c(Br)cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1C	587045735	MQEIAFOWZUBMLS-HPSLPFNASA-N	758.777	3.426	0	1	KGAF	
Nc1ccc(Br)cc1[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282779	ROIOLMQRDLRJFW-WVTCYKEDSA-N	692.515	3.184	0	1	KGAF	
Cn1cc(Br)c(C(=O)Oc2ccc(Cl)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)n1	587287620	VULDQNCDPUYLAN-TXCDCAQCSA-N	759.946	3.006	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@H](c2ccccc2)C1	587302123	UIXVFAOOPXARNN-PBRNMURQSA-N	691.730	3.059	0	1	KGAF	
C[C@]1(c2c(-c3ccccc3)nn3ccccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587304802	VANSZDGMPADIDF-VLIXODRNSA-N	652.656	3.126	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccnc2Sc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587315554	RZXOUAJXMZLSAP-QSPQLFMXSA-N	631.659	3.183	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccccc4O)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587320223	PKGGFIUSECXXOY-CYMJBIMMSA-N	614.603	3.010	0	1	KGAF	
CN1[C@H](C(=O)Nc2ccccn2)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2sccc2S1(=O)=O	587615902	ZUWLBETVVBXZOI-WIOYSNFSSA-N	549.586	3.347	0	1	KGAF	
C[C@]1(C(=O)O)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1O	653851013	VPRGNBJSYPRMJV-PHLDYLPRSA-N	534.690	3.212	0	1	KGAF	
O=C(OCc1ccccc1)N1CCC2(CC1)CCC1(CC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963206488	PFHYMKZLUGYLCU-GOTSBHOMSA-N	517.630	3.356	0	1	KGAF	
COCCOCCOCCOCCOCCOCCOCCOCC[C@@H]1c2cccc(Br)c2CCN1C	963280630	OEOQOPATECXJBL-HHHXNRCGSA-N	592.568	3.131	0	1	KGAF	
CCO[P@@]1(=O)NC(C2=C(O)C(C)(C)N(CCC(C)(C)C)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21	1772633866	JXNHZWIDTNRKAS-MGBGTMOVSA-N	512.569	3.415	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCc3cnc[nH]3)c(=O)cc1[C@H](NC(C)=O)CC2	2356434649	ZOFPJWJQKKFSFD-NOZRDPDXSA-N	609.749	3.479	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NC[C@H](O)Cc1c(Br)ccc(O[C@@H]3CNC(=O)O3)c1Br)=NO2	2356488636	UQKZBULTPVHBNA-LYFXACDMSA-N	775.039	3.097	0	1	KGAF	
CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC(C)=C[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)C[C@H](O)[C@]1(C)O	2356533926	DWRNAOSTOKJIJG-VJMUBYNUSA-N	659.817	3.276	0	1	KGAF	
CNCN[C@H](CCC(=O)N[C@H](CS[C@@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C(CCCO)[C@H]1C(=O)OC2=C13)C(=O)N[C@@H](O)C(=O)O)C(=O)O	2356620656	AODSGGOBPLEOCG-XHOJJKKASA-N	824.010	3.081	0	1	KGAF	
COC(=O)C=C1C[C@H]2C=CC(C)(C)[C@@]3(O)O[C@@H](CC(=CC(=O)OC)[C@@H]3OC(C)=O)C[C@H]([C@H](C)O)OC(=O)C[C@@H](O)C[C@H]3C[C@H](OC(=O)CC(C)C)C(C)(C)[C@@](O)(C[C@@H](C1)O2)O3	2356634625	JEHAMBABWZFXRB-ASPFXPRWSA-N	866.995	3.414	0	1	KGAF	
CC(=O)O[C@H]1[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]2[C@@H](O)C[C@@H]3C[C@@]2(C(=O)[C@@]3(O)CC[C@H]2C(=O)[C@@]34C[C@@H]2C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]2[C@@H](OC(C)=O)[C@H]4O)[C@H]1O	2356672631	RGTKMYVPOYFIJB-WQAZCLOWSA-N	887.073	3.387	0	1	KGAF	
CC(C)C[C@@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCC2CCCCC2)C(=O)C(=O)N1CCc1ccc(O)cc1	199226381	OZSNZXVASMGZPV-RRPNLBNLSA-N	568.759	3.488	0	3	KGAF	
COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4356585	KPPDCIAFJMRAHS-LJAQVGFWSA-N	593.721	3.480	0	1	KGAF	
COc1cc(-c2oc3cc(OC(C)=O)c(OC)c(OC(C)=O)c3c(=O)c2OC(C)=O)cc(OC)c1OC	15271633	KULHDRZDGRFZLV-UHFFFAOYSA-N	516.455	3.270	0	1	KGAF	biogenic
CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCN3CCOCC3)cnn2-c2cccc(F)c2)CC1	20576103	IQCBZDVUMHTDFF-UHFFFAOYSA-N	501.603	3.188	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(N2C(=O)C[C@@H](c3ccccc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1	27318525	XSLIRFLSVLKSGH-GSDHBNRESA-N	539.588	3.037	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccco4)C[C@@](C)(O)[C@@]13OC2(C)C	28714460	FHEIQFBGQDHGKU-FLNYCKEOSA-N	574.579	3.216	0	1	KGAF	
Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)Nc2ccc(C(=O)O)cc2)c1	28756811	GHWYBKPVWOOAPL-XMMPIXPASA-N	603.582	3.070	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC(F)(F)F)c1)[C@@H]1CN(Cc2ccccc2)C(=O)N1	29050586	ALDJXOMRVJRQQK-KKUQBAQOSA-N	556.585	3.357	0	1	KGAF	
CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O[C@@H](C)OC(=O)OC2=CCCCC2)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C	29483035	PKYLJVUIWTYPFT-ASZZKMLPSA-N	654.735	3.329	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(CCOCc2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	49720404	RREBGKCKEYMFSB-LDDXZFNOSA-N	656.868	3.489	0	1	KGAF	
CCCCS(=O)(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1	49762458	JPFHFKTWFOCMIK-VWLOTQADSA-N	572.728	3.243	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4cn3)sc2C1	49767610	XSJTYAFJNMRVBR-NBHGPNQESA-N	555.104	3.118	0	1	KGAF	
CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3c([C@]45C[C@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)cccc23)NC1=O	59241088	YBZQMAQAADAOGH-IMIXLYSASA-N	630.749	3.119	0	1	KGAF	
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)CCC(=O)OCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1OC	72124438	BIXBKQHHDSXWCY-SANMLTNESA-N	711.746	3.246	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OC[C@@H]1CCCN1C	82084369	ZIBYXBBIRYIMHZ-HKUYNNGSSA-N	511.069	3.026	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2cccc(OC)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95611023	OXIQUUNBADGXPO-CAALICDGSA-N	723.901	3.388	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95823932	LBSHWJURJCXAHO-OWOAZTCBSA-N	540.661	3.226	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95834252	HCWMKQYEAWMZMO-QRRVGDGBSA-N	563.655	3.031	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95835306	ODDCKWVMRJKSCO-LRAJWGHMSA-N	513.595	3.024	0	1	KGAF	
CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(=O)(=O)N(C)C)cc2)s1	96258712	ZHSWODVFGUHKOB-UHFFFAOYSA-N	500.650	3.033	0	1	KGAF	
C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN2CCCC2)c(=O)c1=O	101090781	GDUQGKWTKQKBSP-HXUWFJFHSA-N	584.092	3.438	0	1	KGAF	
Cc1cc2ccccc2c(Cn2c(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3ccccc3Cl)n(C)c2=O)n1	114286664	XQRAKJMIYNYGNH-OAQYLSRUSA-N	544.059	3.431	0	1	KGAF	
C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]21CO1	137071665	YFBKCESBPAGZCB-FVTANRIOSA-N	590.666	3.376	0	1	KGAF	
O=C(NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)NN1CCOCC1	150555488	XPHGAFFNQRJBJN-TYINNCGASA-N	887.535	3.238	0	1	KGAF	
N[C@@H](CS[C@H](/C=C/C=C\C=C/C/C=C/C1CCCCC1)[C@@H](O)CCCC(=O)O)C(=O)NCC(=O)O	169327613	JHPQQRVMSCAIJZ-WDVQYQHFSA-N	508.681	3.427	0	1	KGAF	
CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(N5CC[C@H](O)C5=O)c(C)n4)cc3Cl)CC2)nc1	169348905	GLOCCHVKBONONH-QFIPXVFZSA-N	539.036	3.082	0	1	KGAF	
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	169366769	VLTALBNDTZYDIK-CAXOALOFSA-N	512.994	3.231	0	1	KGAF	
COc1cc(OC)cc(N(Cc2nccn2S(=O)(=O)N(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204150410	VUZFQBIKLRQDMD-UHFFFAOYSA-N	548.629	3.237	0	1	KGAF	
COCCCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2c1CCN2	221652241	PUGKSCZNCOMSQA-UHFFFAOYSA-N	569.688	3.092	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)C2=O	299875567	DDFSXBBWLUZFQX-XDIPAPSNSA-N	530.669	3.174	0	1	KGAF	
COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC	299887122	YIHNDBKLYILHNV-AQKFKSFVSA-N	516.938	3.142	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)c(C(=O)OC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587206622	XDEVGQLVTHORKD-ODQPGOTDSA-N	619.675	3.380	0	1	KGAF	
CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O	587610360	BTMDSLFJMQEGPR-KODFZCBSSA-N	543.557	3.286	0	1	KGAF	
Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCC(C(N)=O)CC3)nc12	587789995	BDGAEPNAPVZKHQ-SPLOXXLWSA-N	528.426	3.230	0	1	KGAF	
O=C(NCCCn1ccnc1)c1cc([C@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c[nH]1	962904504	VYKCGQDODAJHLV-LSYYVWMOSA-N	501.562	3.256	0	1	KGAF	
CCCCO[C@H]1O[C@H](COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@@H]1OC(=O)CCCC	1857621996	IAWQYZKYGRNTRW-ICWJOPCTSA-N	718.834	3.387	0	1	KGAF	
O=S(=O)(Nc1ccc([C@]2(O)CSC(=S)N2Cc2ccncc2)cc1)c1ccc2c(c1)OCCO2	1857637666	SEJFZXHYUPWZNQ-HSZRJFAPSA-N	515.638	3.333	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@@H]2OCCN[C@H]2c2cc(Cl)cc(Cl)c2)cc1F	1857646942	NIIIYJIOHFNWRI-IRXDYDNUSA-N	523.370	3.412	0	1	KGAF	
CCOC(OCC)[P@@](=O)(CCCCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)OCC	1857769289	PKYXJNDGUSSCTI-GUNSETOZSA-N	500.620	3.415	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(CO)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]13O)[C@H](C)C[C@@H]1[C@@H]2[C@]1(C)COC(=O)c1ccccc1	2356378683	SRDIRBTYIYWSJE-FTFLDWKXSA-N	550.648	3.169	0	1	KGAF	
CC1=C(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCCC(=O)[C@@]5(C)[C@H]4CC[C@@]23C)C1	2356400572	CPUBJQNDTNRIKJ-NFIGEBNQSA-N	604.781	3.299	0	1	KGAF	
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	2356479116	DGJYXRGKFXEUEM-QALSHIBESA-N	822.046	3.026	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356528914	NFJKQANKUCVGAW-KNQFCDCNSA-N	534.701	3.379	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@@H]1OC(=O)C=Cc1ccc(O)cc1	2356662502	SJQRDMUOSJYDSZ-GCUYSOCYSA-N	620.563	3.324	0	1	KGAF	
C[C@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C=C[C@@H]2[C@]4(C)CC[C@@H]([C@H](C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@@H]5[C@H](N)[C@H](O)[C@H](O)[C@]5(O)CO)[C@H]4CC[C@]23C)C1(C)C	2356718493	XPQQFLOBGARKSQ-AXULXEKZSA-N	736.044	3.141	0	1	KGAF	
C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	2356766817	CVLTVRFXFZFTHI-NHUAAFOYSA-N	764.950	3.469	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=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	2356797891	OOROSWAVDCMMPU-RSTWJYFOSA-N	696.750	3.280	0	1	KGAF	
CCc1cc(O)cc(C2(Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@@]5(O)[C@H]([C@@H]6CNCN6)C(CC6=CCNC(N)=C6)=C[C@@]4(O)[C@H]5O)cc4oc(-c5ccc(OC[C@@H](O)c6ccc(N)[nH]6)cc5)cc(=O)c4c3O)CCCC2)c1	2356840154	MOCBHAKRFWMNCS-JSNLXZAXSA-N	991.064	3.111	0	1	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C	203458138	PQRWAZUEXHJFOX-LNIHCYRDSA-N	504.649	3.470	0	3	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1OC	769406	QTBMLTIGWIFUDF-UKILVPOCSA-N	561.477	3.073	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@H]([C@@H]1CC=CCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1	787178	ZULAIEOXVLUMEX-RMXYQJDTSA-N	567.086	3.225	0	1	KGAF	
COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N(C)C)CC1)C(C)=O	13746504	PSVBEJHDFMPFJD-RUZDIDTESA-N	519.690	3.279	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)cc1	14951418	XETSHCIFFATMOX-NHKHRBQYSA-N	611.692	3.349	0	1	KGAF	
CCCC(=O)OC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1	25963758	IWRWPHXCANDKPP-HXUWFJFHSA-N	574.627	3.048	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OCCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	26187251	CGOXUXJGSUGKBJ-XHTQGUHYSA-N	555.524	3.266	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C1(O)CCN([C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1)O[C@H]1CCOC1	26281945	PDYXVDFSRDEYPE-MUJVKIGASA-N	613.755	3.326	0	1	KGAF	
CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(=O)NCCO)cc2)C1=O	26375628	FKUBCMLSEZAHSL-AREMUKBSSA-N	528.653	3.167	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@H](CC(=O)O)C1=O)C2	27324759	WNESVHIUEBKESY-HGOJKKRXSA-N	542.698	3.341	0	1	KGAF	
CCC[C@@H](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)NC[C@@H](C)CC	28385707	HEYZRIKYGFPDQJ-SUSRDDPLSA-N	709.933	3.330	0	1	KGAF	
CC(C)[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	29551426	NHKRTKXHFNNNPO-SQNIBIBYSA-N	502.509	3.235	0	1	KGAF	
CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1	42852123	FGPQFSNHIAFDDH-XVZHEKKHSA-N	547.743	3.438	0	1	KGAF	
COc1ccc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1OC	43060142	ZJIKJCHYPWSESE-WUFINQPMSA-N	553.725	3.081	0	1	KGAF	
COc1cc2c(cc1OCCN1CCN(CCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)CC1)N=C[C@@H]1CCCN1C2=O	43063633	QHWCTOMQZWBPJU-ZEQRLZLVSA-N	630.746	3.420	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CO	58590210	LWEKNEBZYNJHKX-ORYMTKCHSA-N	615.731	3.012	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1	82166574	UGXVPGKACSDZJV-CLJLJLNGSA-N	506.647	3.008	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C	82236525	KWPXILYMTHUBBH-UIFIKXQLSA-N	525.115	3.108	0	1	KGAF	
CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@H]2CCCCNC2=O)CC1	95596619	XGMASFFIBAMSSU-IBGZPJMESA-N	506.438	3.432	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95604894	MYPQCVXZDQHXKL-LGVUCKNBSA-N	574.721	3.452	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C	95680259	WKEXGOGKUVDBJI-GNMOFYLKSA-N	524.662	3.453	0	1	KGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccncc1	95886818	ZGNUIXNPODIABA-KKXYHZGYSA-N	523.417	3.236	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1	95899418	CDCQWOHUAJQMFS-OGMXRKNYSA-N	526.586	3.327	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95900645	IOAZXSSJEHBWSP-MUUNGVPUSA-N	544.576	3.467	0	1	KGAF	
O=C(O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CCc2cc(Cl)ccc2-n2cnnn2)cc1	98209254	WNOHYEPACJOGFG-QHCPKHFHSA-N	532.988	3.242	0	1	KGAF	in-vitro
O=C(N[C@@H](Cc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(-c2ccc(Cl)cc2)n1	104953229	UZVBWBOSIGLOPF-QHCPKHFHSA-N	543.089	3.270	0	1	KGAF	
CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)N[C@H]5CCNC5)ccn34)c12	117882501	SKNVXLIQXHNREQ-FQEVSTJZSA-N	522.613	3.342	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCc1nc(O)c(CCNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C	150342142	OOTASVYBVWGNJP-TWOGUARRSA-N	897.090	3.500	0	1	KGAF	in-vivo
CC[C@@H](C)[C@@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349277	VBCBWPNKBRXXRD-AGNKMYAMSA-N	760.937	3.211	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@]34O[C@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	169297659	AOUYWWJPLUTFAB-ZRUFEPANSA-N	586.634	3.396	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C/[C@H]2C)cc1	169300274	GKKIPFMPCBTSQL-AXEDZDDZSA-N	689.853	3.067	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169332754	GDWNAJGFHLZQOE-FPXQWLDZSA-N	812.018	3.091	0	1	KGAF	
COc1cc(C(=O)N2CCS(=O)(=O)CC2)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1	207771415	MARFCPOLWXPQIY-UHFFFAOYSA-N	549.653	3.492	0	1	KGAF	
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F	209627900	ZPUNZSJZZGWNSN-FHTHHINWSA-N	614.543	3.224	0	1	KGAF	
CC[C@H](C)[C@H](NC(C)=O)C(=O)NC[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5	221225838	FRKGURURTRVRJE-JMTLYBETSA-N	551.728	3.284	0	1	KGAF	
CO[C@@H](CC(C)C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)OC[C@H](COCc2ccccc2)COC3=O)C1	253683032	ABASJTRLKPOSIO-OWKGXEACSA-N	601.737	3.467	0	1	KGAF	
CNc1ccccc1C(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)OC(C)=O)[C@@]12C	255271176	UDQBKNSZQIQUJJ-LNPPMGONSA-N	557.684	3.100	0	1	KGAF	
C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1	261181371	WDZRXBBDZLKEFS-SROSBETESA-N	608.625	3.427	0	1	KGAF	
O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	299878237	IRAAVXJYYMOORV-QXLMEFJZSA-N	549.668	3.394	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(=O)N8CCN(CCO)CC8)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586911029	JVNXCEHEQUHASF-YSUZCDQPSA-N	724.940	3.218	0	1	KGAF	
C[C@]1(c2cc(Cl)ccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287137	VJCDZFSDYXRFRS-MJCVKICDSA-N	605.423	3.118	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OCc4ccc(F)c(F)c4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290541	KWAJTSKVZPKCFU-XJSBJYOESA-N	664.610	3.494	0	1	KGAF	
Cc1cc(F)ccc1-c1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1	587292518	CBPHSSDNXVSWER-NSBDNBHFSA-N	620.582	3.345	0	1	KGAF	
C[C@H](N(C)Cc1ccccc1)[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295011	OVIBFBIQABSVOE-KEWSEBQSSA-N	669.727	3.312	0	1	KGAF	
CC[C@@H](C)CN(C)c1ccc(F)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295790	WCTIMBZZWSAYAP-GIHLYQFFSA-N	639.673	3.259	0	1	KGAF	
COc1ccc([C@]2(c3c(C)n(CCN4CCOCC4)c4ccccc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587302906	QXMXFTLZQFVRQQ-UFSROOTISA-N	794.854	3.444	0	1	KGAF	
C[C@@]1(c2cccc(N3Cc4ccccc4C3=N)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587303403	ARHILESRLJNPGD-VXUDEVRBSA-N	666.683	3.157	0	1	KGAF	
Cc1cccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cn2)c1C	587307719	WBOFUWRZWHWQBZ-XJSBJYOESA-N	627.646	3.316	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@H](c4ccccc4)Nc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308225	LGUAHDBDDSHNOQ-OOJSUURZSA-N	639.657	3.348	0	1	KGAF	
COc1cc(OCc2ccccc2)ccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308781	ULDNEHZDAKIQTE-NVGCTPTOSA-N	658.656	3.225	0	1	KGAF	
COC(=O)c1ccc(OCCOc2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587310388	XMBQRQRCONTVNS-YXLOZYTJSA-N	730.719	3.056	0	1	KGAF	
O=C(O)c1cc(C(=O)O)c2c(n1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)c1cc(C(=O)O)[nH]c1-2	587528411	ZCBAKTHOZJHAQD-AREMUKBSSA-N	502.435	3.107	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1nc(C(=O)O)cc(C(=O)O)c1-c1[nH]c(C(=O)O)cc12	587803359	PNUQNOSJPBUAFT-WBOGJMANSA-N	544.289	3.047	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1sccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1	587843240	HKCYHOQPPXYKDR-QUVROXSUSA-N	551.463	3.464	0	1	KGAF	
CC(C)OC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](C)(F)[C@@H]1O)Oc1ccccc1	1772581829	VULPDKXVZXLSMG-CIDHBXRNSA-N	605.556	3.292	0	1	KGAF	
COC(=O)c1c(F)cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1F	1772597415	JYZDMBCSWZPKJL-UHFFFAOYSA-N	509.314	3.331	0	1	KGAF	
CCCn1c(O)nc2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(I)cc5)CC4)cc3)[nH]c2c1=O	1857554989	GDKPDNHXUQZPOR-UHFFFAOYSA-N	620.473	3.018	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	2356401163	VGJNYMPUKYEGNE-AQJXLSMYSA-N	956.328	3.341	0	1	KGAF	
CC1=CCC[C@@H]2[C@]1(C)[C@H](OC(=O)c1ccccc1)[C@H](O)[C@]1(C)O[C@]3(COC(=O)[C@@H]3O)C[C@H](OC(=O)c3cccnc3)[C@]21C	2356505106	RRELPBHVZSLWQP-KNSNKIKMSA-N	591.657	3.412	0	1	KGAF	
CCCC(=O)c1c(C)cc2cc(OC)cc(O[C@H]3O[C@H]([C@H](O)CCc4ccccc4)[C@H](O)[C@@H](O)[C@@H]3O)c2c1O	2356575482	OEXSOEZSZACGFV-TZRVUVFUSA-N	540.609	3.025	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N[C@@H](CCSC)C(=O)O)c(=O)cc1[C@H](NC(C)=O)CC2	2356661235	UTUFMSZTWWBEBA-GGAORHGYSA-N	601.722	3.378	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CNC(=O)OCc2ccccc2)C1	4202178	LAYDBULGYXLDNU-FTJBHMTQSA-N	524.662	3.342	0	1	KGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1	4381808	QUXKAONCUPSQLZ-LSQMVHIFSA-N	505.640	3.323	0	1	KGAF	
Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(CCC(=O)OC(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O	13561174	QHESSMRARDPMJF-YEGALYQKSA-N	520.475	3.307	0	1	KGAF	
Cc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1	14967874	KJCQIVZEEFILIS-YADHBBJMSA-N	513.566	3.339	0	1	KGAF	
CCCC[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1)C(=O)O	28384628	UKZYOBUKMZMZIX-GVXSCFBNSA-N	513.610	3.415	0	1	KGAF	
O[C@@H](CNCCNC[C@H](O)COC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2)COC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	49722779	BPAQBOKUVJFZCX-NSOVKSMOSA-N	716.740	3.415	0	1	KGAF	
CC(C)C[C@H](C[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@@H](O)N[C@H](Cc1ccccc1)C(=O)O	58525388	YPGYLYVEQCBUTM-DNVJHFABSA-N	506.536	3.407	0	1	KGAF	
CCC(=O)[C@H](F)CCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O	58542908	ZJRKLCDOMLGCGK-SNUSOJSPSA-N	655.812	3.058	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCCSC)OCC	82220955	GLYFWYSNMCYOHG-RTWAWAEBSA-N	516.597	3.317	0	1	KGAF	
COc1cccc(S(=O)(=O)N2c3ccc(S(=O)(=O)c4ccc5c(c4)OCCO5)cc3C[C@H]2C)c1	95578589	QXHPFQBXQKGISA-MRXNPFEDSA-N	501.582	3.439	0	1	KGAF	
CC(=O)OC[C@]12[C@H](Oc3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@@H](OC(C)=O)[C@@H]2Oc1ccccc1	95919251	UYXVZENRQIZTDR-LWTZGUKVSA-N	610.656	3.196	0	1	KGAF	biogenic,in-vitro
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CCOCOC2)Cc2ccccc2)cc1	96169913	NYCCFEYQXQFWJD-NRRYGQPISA-N	549.686	3.258	0	1	KGAF	
O=C(NCC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCc1ccccc1	104559065	BTDWHLUKVZBAOJ-PKTNWEFCSA-N	551.684	3.199	0	1	KGAF	
COc1ccc(OC)c(CC(=O)N2CCCN(c3nc(N[C@@H]4CCCCNC4=O)c4cc(OC)c(OC)cc4n3)CC2)c1	105123556	LEDSEIPYDRZWED-HSZRJFAPSA-N	592.697	3.026	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)CSC(=S)c4ccccc4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105127208	UAOUDILWWATPKS-HSZRJFAPSA-N	637.832	3.075	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C(F)(F)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349346	JPNUBJMDNMABFC-MNIKQORHSA-N	832.950	3.445	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1	164653502	ACABXTMKTMNTRN-SIMZDOAPSA-N	778.999	3.449	0	1	KGAF	
COc1cc2c(cc1OC)N(CCCN(C)C)C(=O)[C@@H](CCCN1CCN(c3ccccc3)CC1)C2=O	169319146	MDNLKRICVQXDFD-QHCPKHFHSA-N	508.663	3.403	0	1	KGAF	
CC[C@H]1O[C@H](C[C@@H](C)/C=C/C=C(\C)[C@@H]2OC(=O)C[C@H](O)CC[C@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]2C)[C@@H](O)[C@]1(C)O	255243476	NDPAQHNJHINXJO-LWNFPHPVSA-N	552.705	3.136	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC	299876036	DYWKRJNQBJTUMC-KPLVRAHFSA-N	505.011	3.087	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1	299877338	HBORJXXFCJYCBD-CYXNTTPDSA-N	570.731	3.451	0	1	KGAF	
O=C(NCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)OCc1ccccc1	299883764	RYLINKWITUKKFN-XUEBXJBISA-N	617.747	3.329	0	1	KGAF	
C[C@@]1(c2cc(Br)cc(Br)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284191	XBDGKJLECHKCAL-OQTUKKHTSA-N	694.325	3.336	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Br)ccc2OC(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287660	ADHZGIZVLUFSPL-ABPSVTMWSA-N	685.398	3.298	0	1	KGAF	
Cc1noc2nc(C3CC3)cc(C(=O)OC[C@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12	587305606	YPRISKGQJDBESP-NTTJFIPGSA-N	752.729	3.370	0	1	KGAF	
Cc1cc(C)cc(OCc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)c1	587316163	QAICABGJHRHFMI-XJSBJYOESA-N	646.645	3.426	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2ccccc2)(c2cccs2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318218	PEDFPXHWKZYXLM-IPRKBXQOSA-N	618.660	3.096	0	1	KGAF	
Cc1ccc2c(c1)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc(N)ccc1S2	587323545	RQTZXZBHZNJZKS-YNCDCVONSA-N	657.697	3.195	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccoc3)CC[C@@H](C)[C@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]2OC(=O)c1cccnc1)[C@H]3OC(C)=O	1857633436	NQLKZYBDJHUVJQ-KJXAQABYSA-N	627.643	3.446	0	1	KGAF	
CNc1cc(F)cc2c3c(N4CC[C@@H](N(C)C)C4)[nH]c(CNC(=O)c4ccc5cc[nH]c5n4)nc-3nc12	1857650860	YEUCNBUYFHHCAQ-MRXNPFEDSA-N	501.570	3.190	0	1	KGAF	
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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C	1857761319	SVONIFWOMWTUKZ-AQRNBTTRSA-N	638.883	3.296	0	1	KGAF	
COc1ccc2cc3[n+](cc2c1OCc1cn(-c2ccc(S(=O)(=O)N4CCOCC4)cc2)nn1)CCc1cc2c(cc1-3)OCO2	1911574651	MDWQFVBOFQXURZ-UHFFFAOYSA-N	628.687	3.268	0	1	KGAF	
C[C@@H](CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)NCCS(=O)(=O)O	2356390801	LUBLVJXOGCYWKT-SXTLIANBSA-N	557.794	3.394	0	1	KGAF	
CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](O)(CCN)[C@H](C[C@H](O)C=CC=C[C@H]1CCC[C@H](OC(=O)C(C)C)C1)OP(=O)(O)O	2356457306	LOAKADZNOAGFPM-RHWKDMGXSA-N	599.658	3.230	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)C[C@@H]4[C@]3(C)CC[C@]3(C)[C@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)[C@H](O)C[C@@]43C)C2(C)C)[C@H](OC(C)=O)[C@@H]1O	2356586440	ZZBMDTNGBMRRFC-URNAPBPPSA-N	855.072	3.141	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356766904	HEDGVSAVGIUCLH-HNVVKIFTSA-N	806.987	3.031	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@@H]2O)C[C@H]2c3c-4ccc(O)c3C=C[C@H]2c2ccc3c(c2)=CCN=3)ccc1O	2356845138	OBYVEWINIBUKNX-WVXGJIOOSA-N	633.697	3.407	0	1	KGAF	
CCCC[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1	14961854	MSSOOXCWRUWADA-CZGNIMDHSA-N	507.726	3.465	0	1	KGAF	in-vitro
CCOCCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCN5CCOCC5)c4Cl)cn3C)cn2C)cn1C	26577084	RJQAPIMAWCDSJN-UHFFFAOYSA-N	743.291	3.469	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(OCC[C@@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1	27418866	BJUYBSCMQGCMCE-PXNSSMCTSA-N	611.602	3.465	0	1	KGAF	
O=C(O)CCCN1CSC(=S)N(CCCCCCN2CN(CCCC(=O)O)CSC2=S)C1	28569635	SGZUKWAGMMUSFT-UHFFFAOYSA-N	522.784	3.378	0	1	KGAF	
COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NC[C@H]4CCCN(C)C4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O	29045163	ORLXPQBLWSJGJX-HXUWFJFHSA-N	613.785	3.054	0	1	KGAF	
COc1cc([C@H]2c3cc4c(cc3[C@@H](NCCN3CCCCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	31851241	BVESBBFTRAGARG-YIBJGCDOSA-N	510.587	3.189	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN[C@@H](C)CC)cc13)N(C)S(=O)(=O)CC2	43022583	WSZHJFHSCUWOJZ-VFHOHQAYSA-N	526.703	3.073	0	1	KGAF	
CCCO[C@H]1CN(S(=O)(=O)C2CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2	44388405	VAHQCHZRDLBPIQ-DEOSSOPVSA-N	547.766	3.163	0	1	KGAF	
CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1	49823128	DPAAUEPPOCISDU-WABYMJCHSA-N	695.927	3.326	0	1	KGAF	
CCCCCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O	82155505	ILBWUDPVKIGSAU-ROUUACIJSA-N	561.417	3.367	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95700377	VVAWGODPWUSRRN-XMERXJNXSA-N	539.654	3.298	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)O3)cc1	95732586	YLZPYRGVLPKCNQ-CUVVAGTFSA-N	518.614	3.073	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)C	95754923	STGWCSQNSTYFHE-ASHZAFPQSA-N	506.647	3.070	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CC1)O2	95820104	RRKRQZMEMKUNGW-UAVUOLJFSA-N	513.639	3.426	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95833665	LPGYQMOCGVTLEG-PHVLTXCSSA-N	647.772	3.045	0	1	KGAF	
CC(=O)Nc1nc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(OS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2)C(=O)O)s1	96179302	RLDAXLCOKPRLJG-QFIPXVFZSA-N	632.742	3.371	0	1	KGAF	
CCNC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5	100932662	SUVVGGNTFOTDPX-GLWIQRGKSA-N	528.653	3.434	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104607342	QTCDYIFNJWIPOH-URORMMCBSA-N	534.609	3.362	0	1	KGAF	
CCN(CC)CCCNc1nc(N(C)CCN(C)C(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12	105113210	LYYFUCBROWFEEX-UHFFFAOYSA-N	549.680	3.271	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)CCc4ccc(F)cc4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105116185	WOYHHLVMIUDFCD-QFIPXVFZSA-N	550.635	3.148	0	1	KGAF	
O=C(c1nn([C@H]2CCC[C@H](C(=O)N3CCCCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112940080	CYJSBMVDFDOPHN-PMACEKPBSA-N	526.659	3.054	0	1	KGAF	
C[C@H]1O[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[C@@H](O)[C@@H]1O	118936968	NQOMDNMTNVQXRR-FABWGNDXSA-N	504.664	3.485	0	1	KGAF	endogenous,in-man
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2C[C@H]4C[C@H]4C2)CC3)cn1	144670647	YFNHCVTWDGPPQJ-NPLHHVMXSA-N	506.672	3.370	0	1	KGAF	
CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@@H]2C[C@H](C)[C@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O	150583389	CGTSIOOWWWIZQG-OQXMXOFBSA-N	886.122	3.432	0	1	KGAF	
COc1ccc2c(c1)CN(C(=O)O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C1)C2	150602805	OFRNJEAWRGGBQN-RTTWGPMMSA-N	743.880	3.014	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	164273609	LLTOSVNBVGMFDV-VSGBNLITSA-N	653.777	3.036	0	1	KGAF	
COc1ccccc1[C@@H](CO)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](CO)c3ccccc3OC)s2)s1	169698061	ORLRLLGOCDWHGW-WOJBJXKFSA-N	644.801	3.354	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC	169729311	BHWORCLSCSDDIS-GPQHPXNGSA-N	778.001	3.039	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](O)(c2ccc(-c3ccccn3)cc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	201955701	XLXNVKUMDCPDST-ACQRDZJZSA-N	709.866	3.146	0	1	KGAF	
COc1ccc2ncc(F)c(C[C@](O)(C(F)(F)F)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	221866372	OFTJRQHPTNKRRS-NRUKRLKBSA-N	577.535	3.211	0	1	KGAF	
Cc1ccc2c(ccn2C[C@@H]2CC=C[C@H](c3ccc(CC(=O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1	253640154	WDSHANHIKDRCCI-OIGRMTEGSA-N	713.832	3.323	0	1	KGAF	
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	255200960	BTPYUWOBZFGKAI-IKRSSOHSSA-N	620.824	3.121	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C(=O)C[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	255256540	OUFILFGLPFKDLD-MKOREJCESA-N	532.674	3.318	0	1	KGAF	
CC(C)(C)c1cccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587311989	YNODNAKOZMPYLV-NZYLAUOXSA-N	592.641	3.109	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2sccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1	587490250	FSZPNIZYWGKMOF-ZJSXRUAMSA-N	513.597	3.303	0	1	KGAF	
CCCCn1nc(C)c(Cl)c1[C@@H]1c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961777227	BWHLVDPIFILUBY-GNKBHMEESA-N	552.075	3.426	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CNC(=N)N1)C(=O)N1CCC2(C=Cc3ccccc32)CC1	1772592694	PYWSSOVCEYUDJU-ZYEMSUIVSA-N	562.759	3.056	0	1	KGAF	
CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OCc1cn(CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nn1	1857602555	JCXSEHGCFXTDJM-JODNJAIHSA-N	947.125	3.383	0	1	KGAF	
CN(C(=O)c1ccc(S(=O)(=O)O)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1	1857765983	CRKURCSXYQWAAI-UHFFFAOYSA-N	506.588	3.018	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@@](C)(O)[C@@H]2C2=CC[C@H]4[C@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@@H](O)[C@H](O)[C@H]1O	2356410885	DTBFNZSJBVOXES-AOFYPVPZSA-N	692.887	3.005	0	1	KGAF	
CC(=O)O[C@@H](C)[C@@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@@]21C	2356631312	YHRMXSUWBSIQGK-BUVPJKMKSA-N	554.680	3.458	0	1	KGAF	
COc1cc(C[C@@H]2CO[C@H](c3ccc(OC(C)=O)c(OC)c3)[C@H]2CO[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)ccc1OC(C)=O	2356677778	IKCARCQMVRQWIG-BPDLEPJASA-N	774.769	3.201	0	1	KGAF	
CCC(=O)O[C@@H]1CC[C@]2(C)C3=CCC(=CC(=O)OCCN(C)C(C)=O)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]2C1(C)C	2356679205	KMOSFRBXYASUAR-LPHDDHIISA-N	503.636	3.225	0	1	KGAF	
CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H]1C	2356716304	JLTRPFNFKJZRBM-QSDGFMTPSA-N	598.785	3.225	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@H](C)COC(=O)c4cccnc4[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]1OC(=O)c1ccccc1)[C@](C)(O)[C@@]2(O)[C@H]3OC(=O)c1ccccc1	2356782028	CNEGYLDTSPSHMG-IGHSGMCHSA-N	931.941	3.461	0	1	KGAF	
Cc1cccc(C)c1-c1ccc(CN2[C@H](CC(C)C)C(=O)N(Cc3cn(CCO)nn3)CCS2(=O)=O)cc1	66148949	UVXGGJFEGBCHNS-AREMUKBSSA-N	539.702	3.143	0	3	KGAF	
Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O	786577	GBEBUNBAWHZWLG-XCZPVHLTSA-N	548.684	3.104	0	1	KGAF	
O=C1C[C@@]2(C(=O)N1CC(F)(F)F)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12	26172040	WJAFQINQQUHBCY-FQEVSTJZSA-N	513.241	3.330	0	1	KGAF	
COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CS(=O)(=O)C(C)C)cc1	26264106	PXLPJESVINIZQF-KRCBVYEFSA-N	691.892	3.221	0	1	KGAF	
O=C(CN1CC[C@@H](NS(=O)(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1	27104090	LGIFDRMRYOXUCN-MVNQZMKCSA-N	522.646	3.031	0	1	KGAF	
CN(C)CCC(=O)NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1	27435195	RQMFORFDNYSMEN-HHHXNRCGSA-N	600.208	3.306	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1	28339842	BKOASLQLTJLPLS-QFIPXVFZSA-N	618.682	3.228	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)[C@@H]1CCN1	28397005	ADKXRZJLKVSHGB-RRPNLBNLSA-N	566.171	3.472	0	1	KGAF	
CN1c2ccccc2S(=O)(=O)n2nc(C3CCN(S(=O)(=O)c4ccc(Cl)cc4Cl)CC3)nc21	28948643	VPNTWLZLSWEYJW-UHFFFAOYSA-N	528.443	3.472	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O	38143860	PBBYYGCXAHKQFJ-GOQMLGAYSA-N	574.623	3.164	0	1	KGAF	
CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O1	42875453	AMAHLTRORINZQV-HNIZHBCRSA-N	521.658	3.088	0	1	KGAF	
COc1ccc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc1OC	82197319	LJWLJAYUYWTAOB-ILBGXUMGSA-N	518.614	3.085	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82236557	LGONEPDQWINGNX-GGAORHGYSA-N	537.126	3.253	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	95542066	KNOHTDDBTZZQSM-OAGWZNDDSA-N	833.928	3.468	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCc2ccc(S(C)(=O)=O)cc21)CCC(N)=O	95610950	CHLAJADTPZMNSK-HKOUFFCWSA-N	745.899	3.354	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@@H]21	95888346	DPTUGZGKCKYDIY-LJGDZFJRSA-N	539.604	3.278	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCc4ccccc4F)O[C@@H](CO)[C@@H]2O3)c1	95901833	UQAGOAYYXRCKNS-BYAUNOKSSA-N	556.612	3.336	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NC4CCCCC4)O[C@H](CO)[C@H]2O3)c1	95902140	MPXYHEQTTLDTMZ-BQGNDZODSA-N	530.643	3.329	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC(C(N)=O)CC1)[C@H](C)CC	96300164	NBXPKNVKQQVQGE-LBIHPVBRSA-N	735.883	3.071	0	1	KGAF	
COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1	101203821	PPPNUSSAPSVYSG-JMYVQNQPSA-N	550.700	3.108	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626702	YEFZNLMBBVBMCZ-STXQHDJLSA-N	594.709	3.079	0	1	KGAF	
Cc1ccc(-c2nc(C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)OCCOCCN3CCNCC3)co2)cc1	104947706	MAASNEDLALENNA-NDEPHWFRSA-N	621.735	3.310	0	1	KGAF	
COc1cc(F)c2nccc([C@@H](O)CN3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1	145297881	QADVLLAVDNVSTJ-ACRUOGEOSA-N	515.586	3.057	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCNc5ccncc5)CC4)CCC3)CC2)cc1	150350469	XAVAJFLRUXDIAA-WXUXXXNLSA-N	706.849	3.225	0	1	KGAF	
COC(=O)c1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150536625	VPUXVVVESQSCDH-KMSCUOMXSA-N	870.961	3.039	0	1	KGAF	
COC(=O)c1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150536627	VPUXVVVESQSCDH-AYXCPNKJSA-N	870.961	3.039	0	1	KGAF	
Cc1ccc2[nH]cc(C[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)CCCCCCNC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](CCCCN)NC3=O)c2c1	150596764	ITTGKALBLJMEGE-GWBALEBDSA-N	998.239	3.246	0	1	KGAF	
CCN(CC)C(=O)c1ccc(C(=O)NC)c(NC(=O)c2nc(C(C)(C)C)ncc2Nc2cncnc2)c1	169701728	GEJUYZYZYIAHKO-UHFFFAOYSA-N	504.595	3.402	0	1	KGAF	
COCCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2c1C1(CC1)CN2	221675113	ZCWPLNCUOGSPPZ-UHFFFAOYSA-N	581.699	3.191	0	1	KGAF	
CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	253798361	TVUQUDJOLFMOKT-UNFRKHOWSA-N	534.701	3.379	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3cccnc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@@H]2C=CC=C[C@H]21	254058084	ZDSLLBLLWIHXNT-OFAUVTGGSA-N	723.793	3.103	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)[C@](O)([C@H](C)O)CC[C@]43O)C2)O[C@H](C)[C@H]1O	255197375	AXDQHQJVENPFFX-WKZIEAOBSA-N	656.813	3.422	0	1	KGAF	
NCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@H]1CCCN1C(=O)CCCCCNC(=O)[C@@H]1CC[C@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O	299865464	TXVUROLPUDSHNS-GMIKAHHASA-N	790.957	3.250	0	1	KGAF	
COc1cccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3cccc(OC)c3)c3ccccc23)c1	473106872	YNVNINGXKVYVIH-UHFFFAOYSA-N	614.654	3.417	0	1	KGAF	
CCOC(=O)Cc1ccc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c2c1	586932965	HKEHMFMRQIGEAY-UHFFFAOYSA-N	520.567	3.413	0	1	KGAF	
Cc1onc(-c2ccc(Cl)cc2)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285764	NURWXPLMEMOAPU-ZGEDXEDISA-N	638.025	3.254	0	1	KGAF	
C[C@]1(c2c(F)ccc(Br)c2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290846	XRHHXDIFCVGKGM-TWMXGUFLSA-N	667.864	3.366	0	1	KGAF	
C[C@]1(c2ccc3c(c2)[nH]c2ccccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307056	GTPSRZYNOAHTDV-XJSBJYOESA-N	625.630	3.446	0	1	KGAF	
Cc1c(O[C@@H](C)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCC3	587315975	PRRQKWJHOQGRBA-KXRLWMCPSA-N	702.709	3.026	0	1	KGAF	
CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N	587329008	BRNLXDQDRSADKX-JCAOREMYSA-N	562.573	3.061	0	1	KGAF	
CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587372566	FKDFRIZLIFJPEX-LLZJGCNPSA-N	511.527	3.352	0	1	KGAF	
O=C1[C@@H](Cc2ccccc2)[C@]2(C=CN1CCc1c[nH]c3ccccc13)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963206550	PRXRXFKFWNTVNU-VFDLRRFOSA-N	560.658	3.302	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1cccn2c(I)cnc12	963689078	XKPVAINIEHMQCY-FUDKSRODSA-N	582.398	3.142	0	1	KGAF	
C[C@]1(c2nc(Br)cs2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963726957	BMYABTJFLWGKHH-IUKKYPGJSA-N	516.417	3.283	0	1	KGAF	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OS(=O)(=O)NC(=O)[C@@H](N)CC(C)C	1857766792	GDNNCOHQKYQIGA-INIZCTEOSA-N	511.963	3.288	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O	2356294014	RSOLNRXNQGGUIZ-MGYCSIEHSA-N	654.805	3.424	0	1	KGAF	
C[C@@H](CCC[C@@H](CO)COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356374913	KAOLEMQCYWHOJQ-CALYVTQMSA-N	532.740	3.182	0	1	KGAF	
CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](O)(CCN)[C@H](C[C@H](O)C=CC=C[C@@H]1CCC[C@@H](OC(=O)C(C)C)C1)OP(=O)(O)O	2356457305	LOAKADZNOAGFPM-HLNQOQJYSA-N	599.658	3.230	0	1	KGAF	
CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@@H](O)[C@@H](C)CC(=O)O	2356703059	JZGZPCJLZNDPKD-GMQFGWPZSA-N	616.833	3.267	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2cc[nH]c(=N)c2CC[C@H](CC2=CN[C](N)C=C2)[C@@]1(C)O3	2356828334	HMRBJWGAXWEHCQ-AAISSAKYSA-N	613.691	3.405	0	1	KGAF	
Cc1cc(C)cc(C2=C3N=CC=C3CN2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H]([C@H](O)OC(=O)[C@@H](C(=O)O)[C@H](CCO)NC3CCCC3)[C@H](O)[C@H]2O)c1	2356870136	XNPARJKKSLEDIJ-YYXUNADDSA-N	867.905	3.449	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1	17544603	GRTYCXLVPZOASL-LRVQLPGGSA-N	623.662	3.316	0	3	KGAF	
CC(C)CNC(=S)N1CCN(c2ccc(N(Cc3c[nH]cn3)S(=O)(=O)c3ccccc3)cc2)CC1	3943485	FFOXTNPFGAFLFN-UHFFFAOYSA-N	512.705	3.458	0	1	KGAF	
COC(=O)C1=C(OC(=O)/C=C/c2ccc(Cl)cc2)[C@@H](C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@H]1C[C@@H](c1ccccc1)[C@@H]2C(=O)OC	6009905	RHNSIKHBGRFOHZ-USCJFJJUSA-N	627.042	3.240	0	1	KGAF	
CC(C)c1c(C(=O)NCC2CCCCC2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O	14967959	WGQVBDKLKFLECV-RTWAWAEBSA-N	505.587	3.410	0	1	KGAF	
CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc5c(c4)OCCO5)sc3c2=O)C1)[C@H]1CCN(C2CCOCC2)C1	28818571	BEAGBDCOCNSBFF-VXKWHMMOSA-N	565.696	3.448	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCc1ccccc1OCC(N)=O	29407057	RSUVWJYQRKSYEN-NDOVKIIASA-N	602.732	3.463	0	1	KGAF	
O=C(O)[C@@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)CC1(C(=O)NCCN2CCOCC2)CCCCC1	29474012	CQVBBFZRWCKZHN-QHCPKHFHSA-N	535.641	3.316	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCc2ccccc2CCCCNC1=O	36160659	UTWYHJIEHPPGBC-UPRLRBBYSA-N	536.717	3.014	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Cc1ccccn1)CC31CCN(CC2CCOCC2)CC1	95793840	VBHOIVAYOYUOIW-MHZLTWQESA-N	532.685	3.460	0	1	KGAF	
C[C@]1(CC2CC2)CN(Cc2ccc(F)cc2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O	100095140	MTIOXJYTRCVZOZ-VWLOTQADSA-N	562.645	3.371	0	1	KGAF	
CCCS(=O)(=O)N1CCN(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1	117354649	VXWNNKSIVAUJQF-HHHXNRCGSA-N	611.230	3.219	0	1	KGAF	
NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc1-2	139781577	ZHOWTRBIBXGTDM-UHFFFAOYSA-N	592.486	3.492	0	1	KGAF	
CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C[C@H](O)CN)C2)c1	144503275	IIIBTAZKWKWKNG-AFKLWXAFSA-N	529.653	3.327	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)C(C)(C)C)C(C)=C1C3(C)C	169338356	VPJDGCNXWPEHSP-ZQRPHVBESA-N	853.915	3.215	0	1	KGAF	
COc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2cnn(CCO)c2)cc1F	205070221	CXWZVYVZRSIBCW-VWLOTQADSA-N	520.565	3.077	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(O)c(c2)/C=C\NC1=O	238748398	LWRYKADLUSDOLT-KARYPJENSA-N	647.817	3.076	0	1	KGAF	
CC(C)(O)[C@@H]1[C@@H](O)C[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OCCO)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255261762	QWJFFNXSWQZKKL-ODJZZKLHSA-N	682.936	3.004	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCC	299881611	OHIJTBRAQIVOOA-LGPLSSKUSA-N	562.600	3.167	0	1	KGAF	
CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587141364	QJYPSEWKRDPMDW-HSZRJFAPSA-N	552.072	3.171	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cccc(CN4C(=O)c5ccccc5C4=O)c2)(c2ccccn2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300073	KDEBLRMFLAZUHG-TUCAMFDSSA-N	758.736	3.031	0	1	KGAF	
CCCOc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(OCCC)c1	587310566	ZWKMVKXNEXPTAR-CUOCVEGISA-N	638.666	3.215	0	1	KGAF	
COc1ccc(C2=C(C)Oc3cc(O)ccc3[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1OC	587316772	SHXOPHGEHDYOPB-XJYGMDQQSA-N	728.703	3.338	0	1	KGAF	
CC(=O)CSc1nc(N)c([C@@H](c2ccc3c(c2)OCO3)c2c(N)nc(SC[C@@]3(C)c4ccccc4C[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)N3C(C)=O)nc2O)c(O)n1	962048121	WOKFUJRKSYSSPM-FUGXPJGLSA-N	881.994	3.131	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]1(c1ccncc1)c1ccc(O)cc1	963684335	DFNBDSWKSRVDMC-FEVNIDIWSA-N	509.562	3.193	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccsc2)NC(=O)C2(CCCC2)NC1=O	1772609684	AAOVZOGFZYRKIP-MVFPVBCMSA-N	552.741	3.431	0	1	KGAF	
N=C(N)NCC(=CC(=O)O)[C@@H](CC[C@H](CCCCCCCCCCO)Cc1c[cH-]c(=O)nc1)N=c1cc[cH-][nH]1	2356293057	ZVVVQLNSEHFOFW-WIOPSUGQSA-N	540.709	3.113	0	1	KGAF	
C[C@H](CC[C@](C)(O)C(C)(C)C)[C@H]1CC[C@]2(C(=O)O)C3=C(CC[C@@]12C)[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]2O)C(C)(C)[C@@H]1CC3	2356436232	FWFBFASIWFTQFR-MLGNGBMXSA-N	827.062	3.023	0	1	KGAF	
C[C@]12C[C@@H]3O[C@@]45OCO[C@H]4CCO[C@H]5O[C@@H]3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	2356491509	KMLVLRFENCOQRL-HBWRXYMDSA-N	514.615	3.373	0	1	KGAF	
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CC(=O)O[C@@H]1CC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	28229779	WABPNYOPWPTKTM-IWHWMRIYSA-N	542.698	3.182	0	1	KGAF	
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CS(=O)(=O)N1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)N2CCN(C3(CNCc4ccncc4)CCCCC3)CC2)C1	28953955	HABVGNDQIFPMBJ-SXOMAYOGSA-N	574.191	3.347	0	1	KGAF	
CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)C3CCN(C)CC3)c3ccccc23)CC1	35242550	PDIBBCTZVFJGTC-UHFFFAOYSA-N	500.665	3.190	0	1	KGAF	
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CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC	82213842	FPHOCESLAMQPCV-BPCBYJRWSA-N	501.649	3.135	0	1	KGAF	
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C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95824153	DHJSQFVITGVFNQ-VKIDHGPPSA-N	601.125	3.457	0	1	KGAF	
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CN(C)c1cccc2c(S(=O)(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(S(N)(=O)=O)cc3)CC4)cccc12	136398973	XUZLDOIYZKJTSN-UHFFFAOYSA-N	616.725	3.404	0	1	KGAF	
CCCCC[C@H]1OC(=O)C(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](COCc2ccccc2)C(=O)C(=O)NCC(=O)OC)=C[C@@H]1C	169332677	BWKIVUQLJBPTNN-JXHHNEAKSA-N	655.789	3.070	0	1	KGAF	
CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2OCC[C@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](OC)[C@H]1O	169358808	YAWQNZMGMZHUNP-DCIWJXSCSA-N	757.015	3.254	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N3CCOCC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169365810	ANJLHYZDZDQDIY-QCPQBSTPSA-N	899.000	3.330	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](n2ccc(C=O)c2)[C@H](C)[C@@H](O)[C@]1(C)O	169368316	LHRZVRCDLCRLPW-BJSOIONYSA-N	813.039	3.072	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1	169729308	ASPCWFGSNWXDNM-FGDZOAGASA-N	804.039	3.429	0	1	KGAF	
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CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@@](=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F	209628007	HVLXBRXXFNHWPD-GKFCVAEPSA-N	628.570	3.472	0	1	KGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Br)ncc(Br)c4[nH]3)cc2)CC1	586956466	KZJGVWYZDWYQLI-UHFFFAOYSA-N	543.241	3.003	0	1	KGAF	
CC(C)(C)c1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2n1	587045750	MTOOHAYHGSXZAY-DBSRCYSRSA-N	501.701	3.268	0	1	KGAF	
Cc1ccc(-c2cncc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587303633	VNKOTCFBHWWUJI-HJSWHDQHSA-N	613.619	3.008	0	1	KGAF	
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CC(C)CC[C@@]1(C(C)(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310179	GEVOKLOFCBXJKF-QULIRHMPSA-N	572.651	3.117	0	1	KGAF	
CC/C=C\CCCCC[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312999	SHYPAKBAZZGCDT-NUEZIGKWSA-N	570.635	3.181	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587555409	KWPJYIKMVRLDIF-VMCLJZIISA-N	908.930	3.327	0	1	KGAF	
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CCN1C[C@]2(OC)CC[C@H](OC)[C@]34[C@H]2[C@@H](OC)[C@H]([C@@H]13)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@H]1[C@H]2[C@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963528952	VJGSDEKAADRQOV-WDSSZCSBSA-N	790.951	3.415	0	1	KGAF	
O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cn3cc(-c4ccccn4)nn3)s2)s1	1857575693	DPCRKSKXBWKJGS-UHFFFAOYSA-N	560.669	3.428	0	1	KGAF	
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	1857766463	NGGCUHNXUFRBCQ-TZIBBCKFSA-N	767.010	3.385	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(Cc3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCc1ccc(=N)[nH]c1	2356313745	WYZGWMYKYXQYJY-GPNASLBKSA-N	586.645	3.401	0	1	KGAF	
O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc2C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1	2356324323	QBZDCNZHEJSWAI-UPRLRBBYSA-N	549.631	3.180	0	1	KGAF	
O=C1N[C@H](Cc2cccc(F)c2)C(=O)N2[C@@H]1C[C@]1([C@]34C[C@@H]5C(=O)N[C@H](Cc6cccc(F)c6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21	2356375889	LKFXJJREUYVLMF-IZYSNDASSA-N	700.746	3.328	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@@H](C)C[C@@H](O)[C@H]2OC(=O)c1ccccc1	2356671867	OHBOUGPDFDVOIW-RIFNMSKGSA-N	652.693	3.429	0	1	KGAF	
CN[C@@H](C(=O)O)C(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](On2cc3cc[nH]c3c2-c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356831204	JNBDAYSQRVWNTD-NOWHTCMVSA-N	739.734	3.271	0	1	KGAF	
CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OCc1ccccc1	15952269	INAOZDUZWVMZJD-QHCPKHFHSA-N	503.603	3.260	0	3	KGAF	
COC(=O)[C@@]12C[C@@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=CCC(C)(C)C2	199241105	LVMDSSVAFXNBAK-JIYROHSKSA-N	583.726	3.477	0	3	KGAF	
CCCCCCNC(=O)CN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O	3989505	ADCUKPKZQVDLCL-QHCPKHFHSA-N	525.646	3.288	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCC	4500104	DEPJGNPSMJVHBE-ISJGIBHGSA-N	532.574	3.159	0	1	KGAF	
CCOC(=O)[C@@](NC(=O)CC(C)C)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(F)(F)F	5729445	LUKRHXWOIHNNBT-NRFANRHFSA-N	531.557	3.290	0	1	KGAF	
CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(N(C)CC(=O)O)c2F)c1	13781064	SJXRMUMLUCMWJJ-UHFFFAOYSA-N	515.473	3.157	0	1	KGAF	
CCC1=C(C(N)=O)[C@@H](c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1	27546988	OAFCUWPULJWWTF-RUZDIDTESA-N	583.636	3.487	0	1	KGAF	
Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(C(N)=O)cc3)C(C)C)C2=O)cs1	28523258	HAAWHYFIWOKEAU-YPKYBTACSA-N	698.912	3.248	0	1	KGAF	
CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C	33832135	NXDYHYDLOHUSEW-IPLGTIBPSA-N	510.627	3.095	0	1	KGAF	
CC(C)[C@@H](Oc1ccc(NC(=O)[C@H]2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O	40421972	XIYCDKDVRFRZCO-YCASGBEESA-N	520.508	3.077	0	1	KGAF	
COc1ccccc1N1CCN(CCCn2ncc(N3CCN(C[C@@H]4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1	44305533	LLWRCKPZQATKSY-XMMPIXPASA-N	595.144	3.080	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C(=O)C(N)=O)CCCCCCCCCC1(C)C)C3(C)C	44358217	BQHVVVJXTSIIEW-DDTUGOMQSA-N	562.752	3.453	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2C[C@@H](O)CN2CCOCC2)C1	49802151	FFJJVTRBWFBRSG-QFIPXVFZSA-N	631.787	3.158	0	1	KGAF	
CCC[C@H]1C(C(=O)NOCc2ccccc2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1	49853490	AMLMIHYWWUTQAK-SSBOKUKZSA-N	624.804	3.314	0	1	KGAF	
Cc1cc(C(C)(C)c2cc(C)c(OC[C@H](O)CN3CCN(C)CC3)c(C)c2)cc(C)c1OC[C@H](O)CN1CCN(C)CC1	64527341	HYARATZRBNBONA-ROJLCIKYSA-N	596.857	3.220	0	1	KGAF	
CCCCOC(=O)COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82086118	DKIIVAWMQCUVGP-OAQYLSRUSA-N	524.526	3.272	0	1	KGAF	
CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](NCCCN2CCCC2=O)CC2(CCCCC2)O3)CC1	82181213	LOFAQANKYNOLQT-AREMUKBSSA-N	525.738	3.183	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	82211800	WEKBKUUVHZUQMW-ZNZIZOMTSA-N	543.705	3.330	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)CNC(=O)c3ccc4ccccc4c3)C(C)=C1C2(C)C	95613376	DGYGYPINCBVKLM-SKZPPOGASA-N	827.880	3.148	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C	95692746	WKDBULKSLWTRKP-ISCCLHIJSA-N	524.662	3.453	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O	95754819	FNAAMGRZYPAMNF-GOHWNWGWSA-N	556.660	3.374	0	1	KGAF	
CC[C@H](C)CNC(=O)[C@@H](Cc1ccccc1)NC[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O	96178931	JJCHUSVSNFOQEZ-WUVXPANZSA-N	791.010	3.266	0	1	KGAF	
O=C(Cc1cccc(F)c1)NCCNC(=O)C1(NC(=O)c2ccc(C(F)(F)F)nc2)CCN(Cc2ccccc2)CC1	96921954	QAGJXNAWTWZBDS-UHFFFAOYSA-N	585.602	3.479	0	1	KGAF	
CCCNc1nccc(-c2[nH]c([C@H]3OC[C@](C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1	100966249	NCBXMJVZLXQYAH-VJXHGUGDSA-N	510.570	3.405	0	1	KGAF	
C[C@H]1CN(CC(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1	101508857	WMNWSFCMPBLVPL-FIRYRMAJSA-N	563.935	3.446	0	1	KGAF	
CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4[C@H]5CC6C[C@@H]4C[C@](C(N)=O)(C6)C5)c4ccccc43)cc2)CC1	101676287	HWRSTJLFROXQGG-OSJYFMHASA-N	592.766	3.116	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(CO[C@@H]2CCC[C@@H]4C=CC=C[C@H]42)C(C(=O)O)=C3C1	103524453	KCVNPXUKILEGRD-ADIAJKBOSA-N	580.770	3.034	0	1	KGAF	biogenic,in-vitro
COc1ccc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1OC	104478673	MSLDISFQARFCFX-SVBPBHIXSA-N	559.663	3.321	0	1	KGAF	
CN(C)c1nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@H]3C2)cc(C(F)(F)F)n1	116823849	LYNRSBWPIBHOAS-GASCZTMLSA-N	501.488	3.366	0	1	KGAF	
Nc1nccn2c([C@@H]3CC[C@@H]4CNCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	145495996	ZNXJVIMHAMGCOT-IEBWSBKVSA-N	550.545	3.322	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC	150531538	CEXDVGGVBCSCAX-BWDJFZLOSA-N	974.129	3.187	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169320662	GDWNAJGFHLZQOE-XRSSCVGRSA-N	812.018	3.091	0	1	KGAF	
CN(Cc1cccc2c1S(=O)(=O)C=C2[C@@H]1C(=O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C1=O)S(C)(=O)=O	169686366	IPAQBAGLGFYPKU-DENIHFKCSA-N	524.705	3.085	0	1	KGAF	
O=C(CN1C(=O)[C@]2(CCOC[C@H]2F)O[C@H]1c1cccc(Cl)c1)Nc1cc2c(cn1)C[C@]1(C2)C(=O)Nc2ncccc21	212373673	LREUBQQMJXJGNU-YXXNYFEMSA-N	578.000	3.112	0	1	KGAF	
c1ccc2nc(CCc3cn4c(-c5ccc(-c6nn[nH]n6)nc5)cnc(N5CCOCC5)c4n3)ccc2c1	222041430	QGHCSSRZZHEJFT-UHFFFAOYSA-N	504.558	3.141	0	1	KGAF	
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	255222676	KILZIJKCZIGLFJ-QOICHAAMSA-N	664.877	3.471	0	1	KGAF	
CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@@H](C)CC(=O)O	299834586	JZGZPCJLZNDPKD-JZGJNBJISA-N	616.833	3.267	0	1	KGAF	
C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1	299836545	NODOLTRBPIFGCQ-ISYZNHOISA-N	606.805	3.107	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)c(OC)c1OC	299883796	SAATWQAFLLBOIN-OGDJUYBISA-N	540.657	3.435	0	1	KGAF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C[C@@H](C)O1	586969217	IJHDDPNPHZTRNY-BGYRXZFFSA-N	561.712	3.162	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587045798	PPSBARHHGXJMNP-MRYCCUBWSA-N	709.899	3.174	0	1	KGAF	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2c(O)nc(N)nc2[nH]1)C(=O)O	587257612	MMFUXBXKMBFFJA-HHRRLQASSA-N	810.943	3.316	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OC(F)(F)F)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288557	JVDYVFAOKZMYST-ABPSVTMWSA-N	640.947	3.189	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cn2c(Cl)nc4ccccc42)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289170	CRNMZLFSYUOEGC-UBTCXBLVSA-N	687.101	3.495	0	1	KGAF	
C[C@]1(c2cccc(N3Cc4ccccc4C3=N)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587303402	ARHILESRLJNPGD-VWDUUNGPSA-N	666.683	3.157	0	1	KGAF	
C/C(=C\C(=O)N[C@H](C(=O)N(C)CC(=O)N(C)c1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1	653793174	HXYMOYQPQWMRNB-KWYINTIXSA-N	531.546	3.214	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(CC1OCCO1)c1ccccc1C(F)(F)F	962039663	ATWIBZGDTDEHNA-HEWUYBSCSA-N	611.617	3.404	0	1	KGAF	
COc1ccc2c(c1OC)[C@]1(C=C(CO)O[C@@H](CN3CCN(Cc4ccccc4)CC3)C1=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963776338	MUOLUUYUAASFRI-YAYIQTBWSA-N	664.759	3.310	0	1	KGAF	
O=C(NCC1CC1)c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1	1857556300	BYGZCGOGQACGKA-UHFFFAOYSA-N	515.540	3.438	0	1	KGAF	
COc1ccc(-c2nc3ccc(/C=C4\SC(=O)N(CC(=O)N5CCOCC5)C4=O)cc3[nH]2)cc1OC	1857762535	FYKHWCSCWBWUGD-MTJSOVHGSA-N	508.556	3.142	0	1	KGAF	
COc1nc(N2CCOCC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NS(=O)(=O)C2CC2)[nH]1	1857775098	FIFSFBSLZJONCH-UHFFFAOYSA-N	532.026	3.183	0	1	KGAF	
CNCC1CCC(Oc2cc(CC[C@H](C[C@H](O)[C@@H](CO)Cc3cc(OC)c(O)c(OC)c3)OCO)ccc2O)CC1	2356364028	ORUFXRVDYWGEBC-WCORGBQTSA-N	577.715	3.142	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356645700	ATHPWFKIPWYJNV-YYEMOFONSA-N	500.684	3.183	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21	2356715919	WNFWWKQIJLMBCL-KNIQQNQGSA-N	631.818	3.370	0	1	KGAF	
N[C@@H]1CCC[C@]1(c1ccccc1)[C@@H]1C(CCO)=C[C@]2(C(=O)O)[C@@H]1c1cc(O)c(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc1N2C(=O)C=Cc1ccc(O)c([C@@H]2CC[C@H](CNc3ccc[nH]3)c3nc[nH]c32)c1	2356777199	PGQFUBVVOXFCKG-RSMRPPLZSA-N	975.065	3.124	0	1	KGAF	
CC(C)CC(=O)OC[C@@]1(O)[C@@H]2C(=C[C@H]1OC(=O)CC(C)C)C(COC(=O)CC(C)(C)O)=CO[C@H]2OC(=O)CC(C)C	2356781514	BGMOQLYMKVKEJG-PKSWWXTGSA-N	582.687	3.355	0	1	KGAF	
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(Cl)cc1)N1C(=O)CN(CC3CC3)C(=O)[C@@]21Cc1ccccc1	15941125	BRIVGMXXMINJSO-CBUXHAPBSA-N	506.002	3.078	0	3	KGAF	
COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3)CCN(C(C)=O)CC2)C(=O)O)cc1	13445369	VGUXHZDVUZBCSL-VWLOTQADSA-N	501.583	3.449	0	1	KGAF	
CNC(=S)NCCCCCN1C(=O)N(CCCCCNC(=S)NC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1	14907478	VZSDXHRHGMNLAN-XAZDILKDSA-N	642.936	3.197	0	1	KGAF	
COC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC)[C@@H](C)O)cc2c1	28086535	RXJWLXINMCQLTN-CULFVGHYSA-N	737.847	3.333	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)NC(C)(C)C	28455748	CSWRAOHDICNMPU-NOOIUNMQSA-N	555.741	3.365	0	1	KGAF	
CC(=N)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C(C)C)c2)n(C)c1	28864011	QZOXOUMWCJMWLF-UHFFFAOYSA-N	537.669	3.341	0	1	KGAF	
O=C(NC1CC1)c1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1	29130181	DJMKOSVGYADADE-HXUWFJFHSA-N	511.978	3.337	0	1	KGAF	
Nc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(NCCO)nc(Nc5cccc(F)c5)n4)cc3)n2)c1	49680334	PZDDCQKQDGANEZ-UHFFFAOYSA-N	627.689	3.472	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)C[C@@H]2CCC[C@H](NS(N)(=O)=O)C2)cc1	49734042	XWAZIGBGWMARQQ-ULNSLHSMSA-N	664.891	3.050	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	66258728	YLXNTQNLUWLTPV-JMLLAOEXSA-N	572.511	3.055	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@]2(C)CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1	71340792	COQXVPSPPKHPTB-OFSOJUDTSA-N	552.741	3.444	0	1	KGAF	
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@@H](OC(C)C)C4)cc3)nn3cccc23)n[nH]1	72182333	GRXDRZBYCBQOFV-SFTDATJTSA-N	522.635	3.064	0	1	KGAF	
CN1CCC[C@@H]1CCN1CC(=O)N(CCc2ccccc2)[C@H](CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(N)=O)C1=O	73197391	IVGCRCSKSLLERP-XNMGPUDCSA-N	616.590	3.006	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95754641	LRVFOUUFOYKUDK-WZOHSFFVSA-N	531.698	3.340	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809882	FJCMZQMNRAVQQH-LWPQGVMLSA-N	675.812	3.408	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95847559	HVZAAXCGJPPTNA-IPVFLDMMSA-N	545.725	3.161	0	1	KGAF	
COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1	104944812	LFMRQLWHEPMFMA-HXUWFJFHSA-N	571.681	3.298	0	1	KGAF	
CC(C)(C)OC(=O)N1CC(=O)N(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)C(=O)C1	113087298	WTHJFJGQTBGBRJ-INIZCTEOSA-N	549.005	3.267	0	1	KGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2cc(OCc3nnn[nH]3)ccc12	143923288	BOSDLVVHOBLQSS-VZPUWSDOSA-N	565.993	3.034	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349319	ZZWUQYGFPYGYRB-JMLOVABNSA-N	798.933	3.248	0	1	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@@H](Nc2[nH]cnc3ncnc2-3)[C@@H](O)[C@@H]1O	169355506	VCEWFFSOGKSWLL-HFXMNYSCSA-N	575.755	3.121	0	1	KGAF	
CO[C@H](C[C@H]1CN(C)[P@](=O)(OC[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]2O)O1)Sc1ccccc1	221577366	VBPAEHGBIIHYHA-ZDEHSEFSSA-N	618.443	3.161	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@@H](CN3CCNCC3)O5)ccc2OC)c1	299861387	LBIBNQBMOBKNRE-AREMUKBSSA-N	570.602	3.334	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@H]3C[C@H]32)c2ccc(OCc3ncccn3)cc12	473228812	QFHWNMAZJNNOGB-HBGVWJBISA-N	590.438	3.394	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cnccc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586905905	ABUDAZSKPKVSNB-APRNYTLDSA-N	537.657	3.355	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c2)cc1	586954178	XNKSIZRXDGZJLO-YPKPFQOOSA-N	640.744	3.111	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Br)cc2OCCCCC2OCCO2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281817	JXRDCDDIIQKWKY-SEECOPSQSA-N	745.572	3.322	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(C[C@]2(c3ccc(Br)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587283150	STYITJUHRYEZMR-JCAKZZGTSA-N	799.668	3.107	0	1	KGAF	
COC(=O)c1cccc2c1c([C@H]1Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)cn2C(=O)OC(C)(C)C	587298864	OIHIRSBLAKENSL-JXCXDWAOSA-N	719.696	3.162	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]4Oc5ccccc5C(=O)[C@H]4C(=O)c4ccco4)[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](O)[C@H](O)[C@H]1O	587617746	QTTVKSVRKAPWPV-XHUCIUQOSA-N	762.849	3.287	0	1	KGAF	
CC(C)Cc1ccc([C@H](C)C(=O)N[C@@H](CC(C)C)c2nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co2)cc1	653748787	FCUFGTKWVJJAOR-NYVOZVTQSA-N	542.681	3.326	0	1	KGAF	
CC(=O)c1c([C@]2(C)c3ccccc3C[C@@H](C(=O)O)N2C(=O)c2cc(Cl)c3c(c2O)C(=O)O[C@H](C)C3)cnn1C	962976608	WWGNIMVJADOFPE-KNPSSNJDSA-N	551.983	3.498	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)c(N3CCCC3)nc12	963152148	UMKMAORQKBMYEH-AEFFLSMTSA-N	511.604	3.395	0	1	KGAF	
CO[C@@H](C)CN1C(=O)c2c3c(c(O)c(=O)n2[C@]12CC[C@@H]1C[C@H]12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772645975	DBVDNZRKBVBRKB-MUKJWPPNSA-N	515.969	3.118	0	1	KGAF	
CC[C@H](C)N(CO)C(=O)Cc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc3n[nH]cc3c2)ccc1F	1857641591	KCDLIYDAJLKGCZ-BSEYFRJRSA-N	508.554	3.088	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)OC1=O	2356334913	PEMAMRSZAFPWDB-AMNZSHNSSA-N	587.758	3.269	0	1	KGAF	
CCCC(=O)O[C@@H]1C[C@H]2C[C@H](O)CC(=O)O[C@H]([C@@H](C)O)C[C@H]3CC(=CC(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)C=C[C@H]3CC(=CC(=O)OC)C[C@@H](C[C@@](O)(O2)C1(C)C)O3	2356565561	COKSHECSBQOSFI-DQTRVOBESA-N	852.968	3.168	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@H]2O)[C@@H](CCn2ccnc2)Cc2cc(O)ccc2-4)ccc1O	2356587131	ZHZHKHKMAXYRPG-PCWRCQDISA-N	574.630	3.469	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)[C@H]1CC[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	2356606255	IVGIKXCKJRZEBW-ZYIYLVFCSA-N	522.723	3.200	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N[C@H](C)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2	2356716742	WUCOFTIWHPDPQZ-VGSWGCGISA-N	569.655	3.425	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	26574273	QHSSQFJZPOJIOL-WQOITCGXSA-N	559.707	3.459	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccncc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@H]2C=CC=C[C@@H]21	26576644	CDEJVEYZGPBEOK-JWUUFLJZSA-N	723.793	3.103	0	1	KGAF	
COP(=O)(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC	27627357	WIPHPCNULLJMBS-LAJGZZDBSA-N	657.705	3.147	0	1	KGAF	
CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N	28222608	VGGXXSMWIWPDKM-CLJLJLNGSA-N	530.673	3.261	0	1	KGAF	
CN(C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4c(Cl)c[nH]c4c3)C2=O)c(F)c1	29130717	SHPMWTMYZBWWNK-FQEVSTJZSA-N	531.013	3.292	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(Cc2cccc(O)c2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49793622	BCXYBIDGGPELSN-JTUVPFNSSA-N	637.822	3.174	0	1	KGAF	
CC(C)[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	49817706	RJSFJCIHYIPIKO-OCUKGZNPSA-N	613.800	3.312	0	1	KGAF	
CCc1nc(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCCOCCN(C)C)cs1	82072564	BLMLGVNOVXEOEG-NRFANRHFSA-N	534.679	3.022	0	1	KGAF	
C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1	82218577	OCXPJVSFNMVJGG-VYCLJVNGSA-N	502.611	3.491	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC	82236395	QQMGFEZRLWLBCZ-LOSJGSFVSA-N	526.703	3.363	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82236559	LGONEPDQWINGNX-FYYLOGMGSA-N	537.126	3.253	0	1	KGAF	
CCCCCC(=O)O[C@H]1[C@@H]2[C@@](C)([C@@H](OC(C)=O)C[C@H]3OC[C@@]23OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2=C(C)[C@@H](OC(C)=O)C[C@]1(O)C2(C)C	85488415	XBVXASYQLGSARL-UCNNRLOZSA-N	708.798	3.423	0	1	KGAF	biogenic,in-vitro
CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2	95599556	PIXFALWRGUDBBL-AJWNWGNMSA-N	522.623	3.426	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCC(=O)O)c2ccccc12)NC(=O)C[C@H]1NC(=O)[C@H]2C3CCC(CC3)N2C1=O	95609844	HLIHPODCOYBKPV-UGWDRLLPSA-N	788.902	3.218	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95609889	KSMBSRZMXQIWHU-GSJMOOKZSA-N	835.060	3.340	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1	95699611	ZXOCSHLRVHMIRD-ZYLNGJIFSA-N	513.660	3.119	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95822650	GOLGPKZUGFBYOC-WURXVLGASA-N	560.651	3.344	0	1	KGAF	
CC(C)CC[C@]1(C)CN(C2CCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O	100095112	XLKQWBFTCKFXAH-HSZRJFAPSA-N	524.665	3.220	0	1	KGAF	
CC(C)C[C@H](NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C)C(=O)NCCCCN	100861425	JWKZUHLNUALVKF-IBURVXIPSA-N	631.862	3.377	0	1	KGAF	
C[C@@H]1C(=O)Nc2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21	101152446	WAMWYZOEWMINIF-PXNSSMCTSA-N	504.587	3.379	0	1	KGAF	
O=C(c1ccc2ccccc2n1)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1	140587871	HQANVYMHHMZZFG-UHFFFAOYSA-N	540.599	3.394	0	1	KGAF	
COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@@H]3CO)cc2OC)ccc1O	195429165	LCXGTSCVCJANHX-AQLXXTISSA-N	584.618	3.115	0	1	KGAF	
Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(N5CCOCC5)cc4n3Cc3ccc(F)cn3)cn12	210009802	KAYFVHVSQSDACO-UHFFFAOYSA-N	502.558	3.084	0	1	KGAF	
C[C@H](CC[C@@](C)(O)C(C)(C)C)[C@@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2O)C(C)(C)[C@@H]1CC3	253664533	FWFBFASIWFTQFR-CBDZBNRISA-N	827.062	3.023	0	1	KGAF	
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	255234950	MKQCLTNEQAMHGK-FTHJTPBPSA-N	620.824	3.121	0	1	KGAF	
C[C@H](C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C	261525257	XEANNUUZOVZDTG-XEMDTJHOSA-N	724.033	3.119	0	1	KGAF	
C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CCNC(=O)OCc1ccccc1	299879030	KDQGAIHIQPDSOM-RMUDUWAUSA-N	539.673	3.284	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cncnc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586912776	PFGDTGNBYMOXMC-JUTGHYTDSA-N	570.731	3.258	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c(N)ccnc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586913362	QXBSQYXZSQCAEG-SZJHXVOPSA-N	584.758	3.445	0	1	KGAF	
CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(C(=O)N5CCN(CCO)CC5)ccc4[nH]3)cc2)c1C(F)(F)F	587114516	DBFYQKVVPYTXNT-UHFFFAOYSA-N	556.545	3.361	0	1	KGAF	
Nc1ccnc2[nH]c(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)nc12	587221656	IQOVQYBVGQQUHL-RRPNLBNLSA-N	591.672	3.422	0	1	KGAF	
CCCOc1cc(Br)ccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281674	HZXLDVBGJQMXSY-CVIZDBQZSA-N	659.482	3.189	0	1	KGAF	
COc1cccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1OCc1cccc(F)c1	587293836	JTYARRKJRQFDCX-IXZBURLBSA-N	676.646	3.364	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1	587748394	WSNOSQVYDAHWFQ-KLVQOETNSA-N	514.307	3.376	0	1	KGAF	
CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587840458	LIDAURLJSLSQBB-FYSMJZIKSA-N	555.466	3.340	0	1	KGAF	
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cnc5ccccc5n4)cn3C)cn2C)cn1C	653859721	ZVWGURIXUKCECV-UHFFFAOYSA-N	624.706	3.084	0	1	KGAF	
COc1ccc2cc([C@@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)c(O)nc2c1	963664077	CPUPPQWNVKKJFH-RNXOBYDBSA-N	513.550	3.152	0	1	KGAF	
CC(=O)Nc1ccc(OCc2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2Cc2ccccc2)cc1	1772589804	ALOLZOLYAUSDBE-UHFFFAOYSA-N	566.665	3.242	0	1	KGAF	
COc1ccc2c(c1)COC/C=C/CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O	1772617413	QVQZOHIOYHJWJV-RSNMJCISSA-N	630.760	3.402	0	1	KGAF	
CNC(=N)N[C@H](CCCC(=O)[C@H](CCO)C(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCn1ccnc1	2356568602	NDGHACOPZVWUHL-VWNXMTODSA-N	541.693	3.352	0	1	KGAF	
Cc1ccc2c(c1)[C@]1([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccccc34)C[C@@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1N2	2356723471	KHGFVCRXADLUMT-IFJVPQRNSA-N	678.793	3.358	0	1	KGAF	
CC(C)CC(=O)OC[C@@]1(O)[C@@H]2C(=C[C@H]1OC(=O)CC(C)C)C(COC(=O)CC(C)(C)O)=CO[C@@H]2OC(=O)CC(C)C	2356781479	BGMOQLYMKVKEJG-MNWOHZOFSA-N	582.687	3.355	0	1	KGAF	
CC(C)[C@H](CCOS(=O)(=O)O)CC[C@H](C)[C@H]([C@H](O)CO)[C@]1(C)CC[C@H]2[C@@]3(C)CC[C@H](O)C[C@H]3[C@@H](O)C[C@]2(O)C1	2356825433	HSCMVFFGHOSMJT-BJCHPDGTSA-N	578.809	3.323	0	1	KGAF	
CNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OCCO)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2c(c1)=CCN=2)C3	2356831325	JOEZMQSGJMBDHV-AYGVKAFESA-N	678.782	3.356	0	1	KGAF	
COc1ccc(CN2C(=O)[C@@H](CC(=O)NCCCN(C)C)CC(C(=O)N(C(C)C)C(C)C)=C2C)cc1	61921645	LYFONXHSVFAVAA-HSZRJFAPSA-N	500.684	3.421	0	3	KGAF	
O=C(Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)C3CCC3)C2)c1)Nc1cccc(C(=O)N2CCOCC2)c1	61942920	KKTWLYHIHWUTDX-XMMPIXPASA-N	532.641	3.317	0	3	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	64693583	LZNPRJDEOAAYQM-MFEFFIJZSA-N	550.616	3.323	0	3	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	66166808	YSCQCTGAZBLHQU-YYULODDRSA-N	555.632	3.329	0	3	KGAF	
COCCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(OC(F)(F)F)cc1Br	13794962	LXKYTUQRCLEMPA-UHFFFAOYSA-N	505.295	3.279	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(F)c2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1	14951371	NEHGXHWAAYVUDY-IARZGTGTSA-N	598.697	3.168	0	1	KGAF	
Cc1cc(C)nc(SCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)COc2cccc3ccccc23)C(C)C)n1	28109299	LJIXHJFWLUMTMX-LVXARBLLSA-N	552.653	3.087	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@H]2CCCC[C@@H]2Cn2cncn2)CC1)[C@@H]1Cc2ccccc2CN1	28379684	IGHTWKPRGHQWSS-SFGWMHHMSA-N	590.172	3.077	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN3CCC[C@@H]3CO)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	29406981	RGFCPEHITGVQEU-NBKPRHKNSA-N	511.571	3.003	0	1	KGAF	
O=C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C[C@]2(CO)SC3(CCN(c4ccncc4)CC3)CN12	60248533	DHJUFJOVAVLNFT-AREMUKBSSA-N	559.113	3.196	0	1	KGAF	
CNC(=O)CNC(=O)[C@@H](Cc1ccc(NC(=O)CCCCC(C)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C	82175299	QKYMZJRKURWQMC-URLMMPGGSA-N	695.814	3.081	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82219785	GYJAHYPWOSBOEC-VJBWXMMDSA-N	505.681	3.443	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95542532	IKTWAJYRQBBRIB-YPLNXKSSSA-N	762.953	3.097	0	1	KGAF	
O=C(CN1[C@H](COc2ccccc2)[C@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2cccc(I)c2)S1(=O)=O)Nc1nccs1	95609603	KVNMMQYWUYFLTJ-MFACLRLHSA-N	750.637	3.366	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C	95611317	NRISGROGJFACOP-LYEXFJIESA-N	827.921	3.424	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95821798	WPRRAVISHZMZQM-JVAKCPTJSA-N	637.727	3.235	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CC2)O3)cc1	95847670	AMGARPWWDIXOQR-KYTVRQNUSA-N	515.676	3.358	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O	95855804	UCFUIHLHJQJJKY-DGIFUFQNSA-N	595.718	3.497	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1	95893158	WOMWNJCZYVCUPK-QQKQFIJSSA-N	509.603	3.377	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(C)=O)C(=O)c1nc2ccccc2o1	96908178	AOAUSGPTGCKTNW-AYBZRNKSSA-N	517.991	3.022	0	1	KGAF	
COc1ccc([C@]2(O)CC[C@@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1	101441487	UARNPVFEWLAVGQ-IVHGUIJPSA-N	505.537	3.075	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)CC1	104964211	TVXFQYUOHOIHLG-SANMLTNESA-N	634.734	3.019	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCOP(=O)(O)O)C(C)C)C(=O)NCc1ccccn1	150540120	JNZVHVKLIVQYNX-XQJQHATCSA-N	996.157	3.184	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@@H](N)C[C@@H](C)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	150550392	QOXABLLYGNDOCI-BTZXFKCJSA-N	933.161	3.117	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150552006	JLEIRHCPAYNNLA-GUWVVSLSSA-N	874.097	3.430	0	1	KGAF	
COc1ccc(OC)c(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)c1	169359656	JNDLLXUTGNVBHV-BVFUIJFGSA-N	887.973	3.441	0	1	KGAF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN=c3c(=O)ccc3=O)cc1Br)[C@@H]2O	238744427	HAHYHNAVHHOLKJ-AHWVRZQESA-N	825.099	3.189	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O[C@@H]2CCCC3=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]4[C@]32C)[C@H](O)[C@H](O)[C@H]1O	255214855	HGHDGOQXDUNVGT-ISSIXVRTSA-N	706.914	3.418	0	1	KGAF	
CCCN1C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)NC(=O)[C@H](C)C[C@@]3(C)OC)O[C@H](C)C[C@@H]21	299816773	QUDXWRNOUSMMRD-LZAYYYKWSA-N	803.000	3.048	0	1	KGAF	
CC(C)CC(=O)O[C@H]1/C=C/C=C/C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)CC2CCC1CC2	299841622	QVIUACDGRCSSBR-XWMGFUBJSA-N	794.935	3.182	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cccc(S(N)(=O)=O)c7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586911560	LRABVQSARPPARQ-LELUJPIOSA-N	647.835	3.115	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cc(S(N)(=O)=O)ccc5F)[nH]c4c3)cc2)CC1	587141021	MWZAKACCLSNCJJ-UHFFFAOYSA-N	522.606	3.016	0	1	KGAF	
CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C	587239596	LXBHWWQBDJWXQV-AUBMYDRESA-N	520.652	3.139	0	1	KGAF	
Cc1ccc(Oc2c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(C(F)(F)F)nn2C)cc1	587287648	AAVSIKMEZRAKDX-FOKXFHGNSA-N	700.619	3.490	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(SC(F)(F)F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287692	AIMHNVMFEWBADS-RNPBDUJBSA-N	622.570	3.249	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)CC(=O)c2ccc3c(c2O1)CCCC3)C(C)C	587504422	IYKZDILHGKDWEY-MFUWDKCKSA-N	782.863	3.181	0	1	KGAF	
COc1ncc(-c2ccc3ncc(-c4cn(CCN(C)C)nn4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857586921	ISJAKSKQWRYLNL-UHFFFAOYSA-N	554.583	3.304	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)CNC(=O)N1CCC1	1857638595	PCTOSGSZFSZGHK-BKHJTQGXSA-N	617.747	3.101	0	1	KGAF	
CC=C(CCNC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@H](CO)Cc1ccc(=N)[nH]c1	2356332097	AZKWYPKKTSWLHX-MPENKAFTSA-N	645.709	3.183	0	1	KGAF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(COC2(C)CCCC2)C(C(=O)O)=C3C1	2356352754	AEYJWORWYUMNJF-BOSDIAMASA-N	500.684	3.093	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C(C)(C)O)O[C@@H]3C[C@H]4[C@@H]5C=C[C@@]6(O)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@]1(C)O2	2356482400	LIOOOIBKTVOKMO-IQPMCXRLSA-N	504.664	3.484	0	1	KGAF	
CO[C@H]1C[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(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)c5ccc(O)cc5)[C@@]5(C)[C@@]6(O)CC[C@]5(O)C(C)=O)C4)O[C@@H]3C)C[C@@H]2OC)O[C@@H](C)[C@H]1O	2356655983	NMHNNGLQZHGFFA-MEAXCBKDSA-N	919.071	3.352	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@]1(C(=O)O)C=C1C[C@H](CO)C=C[C@]12[C@@]12CCCC[C@H]1CCc1cccc(O)c12	2356779675	WGNHGRYECMAENI-WQSXWDAFSA-N	919.981	3.152	0	1	KGAF	
COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCN1CCOCC1	36389405	JUUNJBDCLARPRO-JYFHCDHNSA-N	505.615	3.471	0	3	KGAF	
CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	66138827	RJYWEWPRXJYKMT-XWBPTTGPSA-N	561.727	3.180	0	3	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1	72138494	CAYVERVTSCJBAC-DNHJLFCISA-N	691.873	3.337	0	3	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)nc4)cc3)[C@H](CC(C)C)C2=O)nn1	72142558	HAROCCLCNNEWPN-RUZDIDTESA-N	591.134	3.203	0	3	KGAF	
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	10339581	VPNIQGRFZCTBEZ-AUDJAPFVSA-N	578.735	3.027	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1CC(O)CN1Cc2ccccc2C[C@@H]1C(=O)NC(C)(C)C	27618415	QGBLBGHPPFMEAB-COZMKHHLSA-N	520.718	3.031	0	1	KGAF	
CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CNC(=O)c1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28015128	ZZYNRUGWAYMLDW-UIOOFZCWSA-N	582.613	3.164	0	1	KGAF	
Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1	28755005	SXUSCUYJIUDJQH-VWLOTQADSA-N	573.600	3.049	0	1	KGAF	
CC(C)(C)c1cc(C(=O)NCCc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc(C(C)(C)C)c1O	28950692	GCZXLSYFHULECQ-HYHFPRINSA-N	618.735	3.455	0	1	KGAF	
Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(N)c(N3CCN(c4ccccn4)CC3)cc21	40866289	HOSHHKFWIXYDEA-UHFFFAOYSA-N	503.006	3.426	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1c(F)cccc1F	43066002	DTZWGTJFFWBPSI-LOSJGSFVSA-N	523.580	3.213	0	1	KGAF	
CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccc(OC)c2)cc1	44419096	BTHLZKFLHOUZNZ-AYRHNUGRSA-N	571.696	3.428	0	1	KGAF	
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cnoc3C)CCN2)c1	49783627	JFYSYINVGNDMGK-LXQNXJGFSA-N	661.772	3.197	0	1	KGAF	
COc1ccc2c(c1)C[C@@H](C)CN(C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S2(=O)=O	72123136	HBVUWAOBSCOTHE-YSZBQJHXSA-N	504.649	3.375	0	1	KGAF	
O=C(Nc1ccc(C(=O)NCCN2CCCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1	72177111	XTHMHKVQVQAVJS-MHZLTWQESA-N	616.723	3.403	0	1	KGAF	
CCC/C=C\c1ccc(CN2[C@H](CC(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1	73116424	MZHAFMWWJWOJLW-PXVHBKPVSA-N	559.733	3.443	0	1	KGAF	
CCCC(=O)Oc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1	84603775	WQIYLWMERSDMCX-VMPREFPWSA-N	627.698	3.238	0	1	KGAF	
Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CC[C@@H]1CCCCN1C=O	95552343	KAIGDRJMLPGENU-LBPRGKRZSA-N	505.398	3.452	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95732597	XVNXZMOLFFKQAU-IZVMNLJQSA-N	532.703	3.489	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95772498	LONDANACKWROGN-QFWOEDSFSA-N	615.774	3.266	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95832819	JWBUATZCGKEOBS-UYXZNNOOSA-N	605.758	3.215	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95833533	WCCXVJAFWRLDGB-DFIYOIEZSA-N	515.676	3.358	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)C2=O	95835372	UGWYHUMMXSJLSL-RHGYRFJNSA-N	555.632	3.329	0	1	KGAF	
C[C@@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	95852420	GAZXHMFIMHCKKU-TZTMDHJLSA-N	576.760	3.381	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95856164	KUULAZFVSMPUFO-QJMRKGMQSA-N	509.603	3.085	0	1	KGAF	
O=C(C1=C(NS(=O)(=O)c2cccc3nsnc23)C[C@H](NCc2ccccc2)C=C1)N1CCCCC1	101064103	NJEUZYXMJCAEAE-LJQANCHMSA-N	509.657	3.355	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621251	AADNAKCSXYCLGA-IZLXSDGUSA-N	591.661	3.441	0	1	KGAF	
COCCOCCOCC(=O)N(C)CCN(C)c1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c(OC)cc2n1	105111116	MOBZWKUPYKXJIV-UHFFFAOYSA-N	624.783	3.298	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)CCOc4ccc(F)cc4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105124700	LIDHVOKZMUZOHZ-QHCPKHFHSA-N	580.661	3.375	0	1	KGAF	
CC(C)[C@@H]1OC(=O)/C=C\C=C\C=C/C=C\C=C/C=C\C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C	169292654	OLPMWTXTIALTJI-NISGBESSSA-N	708.930	3.080	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OCOCCO)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)C)c3ccco3)C(C)=C1C2(C)C	169372667	XRGPWWRVZAPBMP-OKMGKRICSA-N	885.957	3.384	0	1	KGAF	
COc1cc(CN(C[C@@H]2C[C@@H]2C(=O)O)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O	217407103	PUCOVLPZXCAODS-LEOXJPRUSA-N	522.598	3.442	0	1	KGAF	
CC[C@@]1(O)CN2CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)C[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C[C@@H](C2)[C@H]1O	255271647	ULPFMUNQFBVOCZ-RTQNMTRASA-N	768.952	3.420	0	1	KGAF	
CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@H](C)[C@H](OC(=O)C(C)C)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3OC(=O)[C@@H](C)CC)[C@@H](O[C@H](C)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@H]2O1	255286116	YXRHLMJHOAIZRL-UMGYNDGCSA-N	993.191	3.214	0	1	KGAF	
C[C@@H]1CC[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)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O	257534787	RRIMLWHUVCZACL-WQDVUDRYSA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
CCC[C@@H]1C[C@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@H](N[C@@H]3CCOC[C@@H]3OC)C[C@H]2O1	261072636	AJCBTVQOEURVOB-NVYGHHJWSA-N	511.585	3.485	0	1	KGAF	
CC[C@H](C)CNC(=O)[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	299827963	PIKMEJCYGLUULJ-DULZTKKOSA-N	700.922	3.260	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)[C@H](O)c3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	299886990	YDPPZGPZROZRNG-MNWOHZOFSA-N	559.663	3.192	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](CC(N)=O)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)cc1	586934308	FPGBXVBVIYWAPQ-RUZDIDTESA-N	622.729	3.487	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(F)cnc(Cl)c4[nH]3)cccc12	586934392	AELCLSSLBAHKAS-MRXNPFEDSA-N	533.033	3.252	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2([C@H]4CC[C@H]2Cc2cc(Br)ccc2C4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281217	BBNZKZDHDCQVCC-NRNUITEBSA-N	681.532	3.222	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(COc4cccc(Cl)c4)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286590	REGSYFGGNFABIE-PUJFXAHDSA-N	653.036	3.463	0	1	KGAF	
O=C(O)c1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1F	587289061	BOBBRZPAWJEONU-SYEYOIBVSA-N	660.603	3.142	0	1	KGAF	
CC(C)c1ccc(-c2nc3ncccn3c2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587301414	HACSHZSVZNFTAI-VGAFLJQGSA-N	681.698	3.470	0	1	KGAF	
Cc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc12	587311366	RAVACACLMMLZBO-HJSWHDQHSA-N	600.620	3.273	0	1	KGAF	
CC[C@@]1(c2cc(Br)c(C)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315555	SBBUDUPRXRDLEF-CRPIUCIXSA-N	649.512	3.334	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1sccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1	587847786	YHSBJWXOHWARMJ-VCZCTPPBSA-N	551.463	3.464	0	1	KGAF	
COc1ccc([C@]2(c3c[nH]c(C(=O)NCCCN(C)C)c3)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1	963670013	XQDCIUUGZAFFEX-PFDXXMEMSA-N	639.753	3.029	0	1	KGAF	
CN1C(=O)S/C(=C\c2cc(OCc3cnc(N4CCOCC4)nc3)c(O)cc2Br)C1=O	1857578571	YPCXOOYGNCSPBA-IDUWFGFVSA-N	507.366	3.026	0	1	KGAF	
C[C@H]([C@@H]1CCCCCN1C)[C@H]1C[C@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C	2356380932	WCAHATSIQRKZEP-SDQNNWQJSA-N	591.830	3.232	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)[C@H](C)O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1O	2356533815	UFUILWBFXAJLPX-UHAXOSEJSA-N	935.114	3.063	0	1	KGAF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H](O[C@H]3O[C@H](CO)[C@H](OC(C)=O)[C@@H](O)[C@@H]3O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@@H]4[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)C1(C)C	2356556785	ORSAQZNKGQGVFO-QKNVEFPZSA-N	738.956	3.242	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@H](OC(=O)c2ccoc2)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@@]12COC(C)=O)[C@H]3O	2356619553	KEFSSCNIGGZESY-QLQDVGIBSA-N	632.659	3.214	0	1	KGAF	
C[C@@H]1C[C@@]23OC(=O)[C@@H](OC(=O)[C@]4(C)[C@H](C=C[C@H]5[C@@H]4CCC[C@H]5O)CCCCC=C[C@@H]2C[C@@H]1C(=O)O)[C@H]3O	2356742535	DBBWZRYCTNEUQH-XVAYIQMNSA-N	516.631	3.401	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@H](C)C(=O)O	2356762734	QRDHMMYWAXJDPI-PSTLZIQHSA-N	569.655	3.279	0	1	KGAF	
CCNCOc1cc(OCCNC)c2c3c1[C@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OCCCO)c1)CO4	2356775262	KBDHDERVMQMJPS-YBURCXCDSA-N	637.730	3.098	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@@H]2N[C@H](C)CC[C@@]2(CC(=O)O)CC2=C[C](N)NC=C2)c1O	2356831921	AFGUUHCFDWANAX-VQAJNXFRSA-N	739.887	3.489	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(Cc3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C](N)C=C1	2356864098	YGFCHFVIZWWCFW-GPNASLBKSA-N	587.653	3.233	0	1	KGAF	
CCOC(=O)CNC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5ccccc5)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O	199738358	UDCRHPNXTPYTAV-CFZKCAPKSA-N	518.614	3.235	0	3	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2	777681	JWQSBMSDUQBOET-ZCYQVOJMSA-N	538.714	3.399	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)N3CCCCC3)ccc1O2	787970	XTWVNIQOZKIGEU-SANMLTNESA-N	538.689	3.378	0	1	KGAF	
COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCCCN4CCCC4=O)cc32)cc1	4326161	MXYOIYHBFZIEDK-MHZLTWQESA-N	548.684	3.432	0	1	KGAF	
O=C(N[C@@H]1CCC[C@@H]1OC(=O)c1ccc(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	26578277	AOKOQPGMOAIBCE-KNQAVFIVSA-N	505.479	3.241	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F	27407147	LLVTYRPZDHIEDE-FHWLQOOXSA-N	513.557	3.386	0	1	KGAF	
CCOC(=O)C1CCN(CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC)n2cccc(NC(=O)c3ccc4ccccc4c3)c2=O)CC1	28017910	NYMDUNGZNSTSRO-RRPNLBNLSA-N	618.687	3.009	0	1	KGAF	
COc1ccc(C(=O)NCc2cccnc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)CCN)CC2)cc1	36285082	PTTWOILYAVBIIN-AREMUKBSSA-N	613.546	3.052	0	1	KGAF	
CCCN(C(=O)[C@@H](CC(=O)O)C(=O)O)C1=C(C)C[C@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O	40592599	JBDGQWLVCASPKI-FGZHOGPDSA-N	520.586	3.132	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)OCc2ccccc2)C1=O	42806269	BGOKTINXYLZNSY-XCZPVHLTSA-N	554.647	3.173	0	1	KGAF	
CO[C@H]1CN(c2nc(-c3cn(C)cn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	59130170	MVAFQBHRHCIMSF-PWSUYJOCSA-N	513.407	3.209	0	1	KGAF	
Cc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\O[C@H]3CC[C@H](F)C3)C(=O)Nc3cc(F)cc(F)c3)CC2)cc1N	84759601	ZEZWPXXVGFNBCO-ZJECEAILSA-N	594.660	3.214	0	1	KGAF	
O=C(N=c1[nH]c2ccccc2[nH]1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	95595023	KNOSQCMHZPKSPC-UHFFFAOYSA-N	538.539	3.025	0	1	KGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1ccncc1)O2	95703535	NLFSWGHGYXLIAA-RRQZXNHTSA-N	504.587	3.145	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(-c3ccncc3)ccc2S1(=O)=O	95708627	VIZJKWJLLZZPMZ-UYXZNNOOSA-N	553.637	3.018	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95735443	ZKVMCHGVVVSISB-UNVFRBQDSA-N	539.654	3.298	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O	95736700	RTHYFSWASVTFQP-IFVFNEAISA-N	709.863	3.476	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O	95826132	UMLSKRZUIZLNCO-HHJKRLRDSA-N	514.667	3.158	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95833536	QGEKXHGAFFACPG-SRGWNRLKSA-N	538.601	3.148	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95901811	UVPONYOZSFJNDG-UNMCOINBSA-N	516.541	3.031	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H](C)c1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)CC	96300219	SZRVFZFCXLPGFM-OUPWPVDKSA-N	735.883	3.384	0	1	KGAF	
COc1cccc(-c2nnc(SCCCN3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)c1	103237378	KDBYYTZTZOMCGZ-MHZLTWQESA-N	571.654	3.303	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1	104332057	DSJROGBDGFAQIX-VSGBNLITSA-N	593.725	3.163	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C	104340302	ZPMURLOGCDWWGT-GKBBYZSKSA-N	546.709	3.156	0	1	KGAF	
COCCOCCOCC(=O)N(C)CCN(C)c1nc(NCCCN(C)c2ccccc2)c2cc(OC)c(OC)cc2n1	105111055	JMXLIFJNTZNOHI-UHFFFAOYSA-N	598.745	3.160	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)CC1	112939500	NUVNLRITBKISJS-GOSISDBHSA-N	530.647	3.272	0	1	KGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@@H](O)C(F)(F)F)CC2)C1	149158635	UGPDICGCZGEZCD-XFHNUULXSA-N	505.463	3.343	0	1	KGAF	
CC(C)C[C@@H](NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)C(=O)NCCCCN	169371858	JWKZUHLNUALVKF-LALJAVSGSA-N	631.862	3.377	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C	169713298	URGZJJZACMROIV-AKRDVRNISA-N	826.045	3.434	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C	201560657	BWAYFGSROKXNAA-NZIHCCNHSA-N	745.019	3.384	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)C5O)cn3)nc2n1C1CCCC1	204059755	VPIYGWOVKNVSAW-NHJWOMDBSA-N	503.607	3.230	0	1	KGAF	
COc1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)c(C(=O)Nc2ccc(N3CCOCC3=O)cc2)c1	299863401	LCHLQTWICQYUFF-UHFFFAOYSA-N	506.490	3.027	0	1	KGAF	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C(=O)[C@]5(CC[C@@]43C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]5[C@@H](c3ccc(O)cc3)O4)[C@@H]1CCC2=O	587311660	FGPSVINBJUXZMA-YCPQIIMSSA-N	718.796	3.426	0	1	KGAF	
O=C(O)c1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1	587318295	PYKJZIIBVCRGPJ-LONOEKENSA-N	648.642	3.064	0	1	KGAF	
COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C(C)C	587334037	WVUKMNDPKSNMAW-WIFHMEOJSA-N	923.964	3.291	0	1	KGAF	
C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1	653788003	HCWRVMICZIZBKT-QJOZTHNQSA-N	557.584	3.400	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1c[nH]nc1C1CCCCC1	961950061	KWBRVACSJFQSSI-NSVAZKTRSA-N	529.641	3.238	0	1	KGAF	
CCOC(=O)c1cn(C[C@@]2(c3ccc(OC)cc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(C(=O)OCC)n1	963240113	XXRHBFQIIWRJTC-NGQVCNFZSA-N	558.591	3.336	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@]2(C=COC(=O)[C@@H]2C)N1C(C)=O	963327944	BSLVMCRIYCVZSA-COYZCZGYSA-N	679.704	3.392	0	1	KGAF	
Cc1nc2ccc(Br)cc2c(=O)n1CC(=O)Nc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	1772584680	CMGZEJNPMZYCRI-UHFFFAOYSA-N	576.473	3.427	0	1	KGAF	
CC1(C)CC(=O)N(CC(=O)N2CCC(N3N=C(c4ccc(F)c(F)c4)[C@H]4CCCC[C@H]4C3=O)CC2)C(=O)C1	1857605617	RBUJPSWFXBYKEJ-VQTJNVASSA-N	528.600	3.484	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)OC1=O	2356506149	CUHMGYUCSLAKPK-ZLLUYVTRSA-N	600.801	3.230	0	1	KGAF	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1	2356839714	LXIBMAAOQLEWGE-YYDHFZDOSA-N	520.626	3.445	0	1	KGAF	
O=S(=O)(N[C@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)[C@@H]2CCCC[C@H]12)OCC(Cl)(Cl)Cl	38152190	ORQILLPOCQBVNP-DTIDVZRVSA-N	577.163	3.376	0	3	KGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCCCC2)[C@@]31C	66138630	SXCFEYBOBRDZTD-KVUJLMPWSA-N	560.699	3.218	0	3	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC1CCCCC1	26716701	ASAIVQYSUSOFIK-JPVYQZHBSA-N	586.730	3.057	0	1	KGAF	
CC(C)[C@@H](NC(=O)N(C)Cc1cncs1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccccc2)C[C@H]1C(=O)NC(C)(C)C	27105879	JKLYXIPSHADRLM-UYEZAFAQSA-N	691.943	3.499	0	1	KGAF	
O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1	49774647	RXRAEXIORRXNRZ-CHQNGUEUSA-N	641.677	3.181	0	1	KGAF	
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O	72122687	WBXBKVYMRYRMSJ-OKSISYMTSA-N	644.622	3.103	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82200141	PRMPPDMRBSHLOS-NHCUHLMSSA-N	528.583	3.415	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2ccc3ccccc3n2)[C@H](C)[C@@H](O)[C@]1(C)O	95551612	ZVRNXAHONUAIHW-AHEOVBRVSA-N	775.041	3.074	0	1	KGAF	
C[C@H](O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)CCO4)nc3c(N)ncnc32)CC1	95555201	JWHMBQDDBSHXGL-ZDUSSCGKSA-N	547.479	3.267	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)Cc1cncnc1	95708347	LMCYGWFVACRRKL-XHNVNVPESA-N	514.623	3.183	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)CC1CC1	95849725	ZSESPCMPWYQNLJ-PNCHPQGNSA-N	521.705	3.040	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1	95899416	CDCQWOHUAJQMFS-BQLGRQSHSA-N	526.586	3.327	0	1	KGAF	
COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OCCO)cc2)c1	138432084	NUQBLYQXQIWDSC-UHFFFAOYSA-N	510.572	3.089	0	1	KGAF	
CO[C@H]1[C@@H]([C@H](CC(N)=O)N(C(=O)Nc2ccccc2C)[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)O[C@@H]2OC(C)(C)O[C@H]12	150607730	ZHCQXHHVPLFIKI-VCUNUJQBSA-N	641.718	3.384	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1N(C[C@@H](O)CNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C	162390967	FPOGADOXSWEXEE-SMHQKYOCSA-N	741.037	3.164	0	1	KGAF	
C/C1=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1	169345666	RSWCRIZKTCXEMI-MJVYODRLSA-N	662.784	3.445	0	1	KGAF	
Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3ccc(Cl)c(Cl)c3)CC2)c1-c1ccc(N2CCNCC2)nc1	219316613	IPUUHKGPQVPFGC-DEOSSOPVSA-N	568.557	3.406	0	1	KGAF	
CC[C@@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C	238745784	PFSHVBJLBKINQV-NNQIDPCFSA-N	534.701	3.379	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](O)C[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]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]2C1	257557260	UQWJOPVYLXZYCS-QAGQILKOSA-N	664.833	3.093	0	1	KGAF	endogenous,in-man
COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1	587232556	ZDNQEMWAFBUHBY-UHFFFAOYSA-N	631.715	3.109	0	1	KGAF	
CC1(C)CCc2ccccc2[C@@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587312176	KYTRJGNSSIDZTR-YOPJJWGNSA-N	604.652	3.154	0	1	KGAF	
CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O	587531652	MDTSJWOPOCOYJV-XNMGPUDCSA-N	503.580	3.463	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3cccs3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC	587849363	TYVHSNRTCAZZPF-MQJDWESPSA-N	523.384	3.292	0	1	KGAF	
CC(C)CCOC(=O)C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCCC(C)C	653717142	QXYGSSDGMTTZIF-ZECHTFRDSA-N	657.629	3.467	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)c1cc(NC(=O)c2ccccc2)c(=O)oc1C	962042421	IFZXCCRABKEQQJ-LGMRRTRYSA-N	622.678	3.156	0	1	KGAF	
COC(=O)C[C@]1(c2c(C)nn(C)c2C)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962934972	LDBULCGYEDDJEK-KWMUNWTBSA-N	596.036	3.456	0	1	KGAF	
C[C@@]1(c2ccc(F)cc2)C(=N)N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2S1(=O)=O	1772570546	PRVIEVNCYRFJJM-NQHRYMMQSA-N	530.528	3.256	0	1	KGAF	
C[S@](=O)(=Nc1cnc(-c2ccc(-c3[nH]c4nc(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc-4cc3Cl)cc2)nc1)N1CCCC1	1772593562	RJIODIWRCMTVOV-WJEYWZMTSA-N	598.085	3.333	0	1	KGAF	
C[C@]1(c2ccc(F)cc2)C(=N)N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2S1(=O)=O	1772599842	PRVIEVNCYRFJJM-IEZKXTBUSA-N	530.528	3.256	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)C(=CNC(C)C)C(=O)N2	1857624363	CEJJXUAAGWQAGB-RFFIIKBHSA-N	656.802	3.084	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)N(C)C(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C(C)C)NC1=O)C(=O)O	2356323482	LMUYCADAZNMKRY-KNGFRTOKSA-N	882.138	3.458	0	1	KGAF	
COc1cc(C[C@@H]2CO[C@H](c3cc(OC)c(O[C@H](CO)[C@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@@H]2CO)ccc1O	2356468183	SXNFVPYRZNNKOI-MGDDDNPWSA-N	586.634	3.144	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	2356490422	IDZOCBLGABRNMI-RCBYJQOJSA-N	702.890	3.299	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)[C@@H](C)O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1O	2356533817	UFUILWBFXAJLPX-ZYJBIHBZSA-N	935.114	3.063	0	1	KGAF	
COC(=O)[C@@]12CCC(C)(C)C[C@@H]1C1=CC[C@H]3[C@]4(C)C[C@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	2356580301	SFDCJCLBKPVTLL-FEKYSEEISA-N	692.887	3.270	0	1	KGAF	
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@@H](O)[C@]34O[C@@H](C[C@@H](C)[C@H]3[C@@]12C)[C@H](C(C)(C)OC(C)=O)O4	2356643930	MNFVVTDCAGCQMF-VJIRAFTOSA-N	720.897	3.234	0	1	KGAF	
CCCC[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(C)C	2356713643	NYXCKHTXGGQENJ-XVKHMOOSSA-N	534.606	3.090	0	1	KGAF	
CCCCC[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)O[C@H](CCCCC)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC)C(=O)O1	2356835505	KSKBOYZXVAVESI-SDPIAUFMSA-N	682.900	3.198	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1	17544597	BFTIHRYROOTFRD-GKFGHWCMSA-N	585.638	3.475	0	3	KGAF	
C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1	61923272	KMOONWZPPCYZCL-LJQANCHMSA-N	523.590	3.288	0	3	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2cccc3ccccc23)OCc2cnnn2CCCC1=O	61945776	WIMCLPXWPPGBKL-OHUGHZGNSA-N	509.607	3.087	0	3	KGAF	
CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	768192	BZHCNSIZUAGAHI-AREMUKBSSA-N	552.647	3.387	0	1	KGAF	
CSCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](CCSC)N(Cc2ccc(CO)cc2)C(=O)N1Cc1ccc(CO)cc1	14945770	IHDSATNEXGYJLD-XPGKHFPBSA-N	534.744	3.074	0	1	KGAF	
COc1ccc2c(c1)[C@](C)(N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)C(=O)N2	14946414	JTWDROYVKFPRKK-LAPAADASSA-N	567.683	3.280	0	1	KGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCC[n+]4cccc(C(C)=O)c4)ccc3nc2-1	28359820	SRUITXWUBYCUEV-PMERELPUSA-N	526.569	3.039	0	1	KGAF	
CCCCOC(=O)N[C@H](CNC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)Nc1ccc(Br)cn1	28366124	VMYNUSNUYFKELK-OAQYLSRUSA-N	618.510	3.422	0	1	KGAF	
Cc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)c(C)c1	28572219	MXFYYFMTTJTUHE-WJOKGBTCSA-N	587.631	3.423	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(O[C@H](CC)C(=O)N(CC)CC)nc(-c3ccccc3)n2)CC1	49677853	ZMRUIPHMUHVQSL-AZGAKELHSA-N	654.765	3.214	0	1	KGAF	
C[C@@H](NC(=O)c1cc(CNC(=O)[C@](C)(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1	49775558	HTZKPKLJYLELSH-WHLCRQNOSA-N	540.661	3.289	0	1	KGAF	
CN(CC(=O)N[C@H]1CCCCNC1=O)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	82088092	IAISYLPWOGJPRW-AWEZNQCLSA-N	506.403	3.236	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	85506237	TVUQUDJOLFMOKT-CVBBLCJVSA-N	534.701	3.379	0	1	KGAF	biogenic,in-vitro
CN1CCC(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1	95607663	FUBOZXNTGAUCJQ-HHHXNRCGSA-N	616.228	3.234	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCC1	95610233	CCRXOGOQFWDYFL-OKYVGDBYSA-N	790.012	3.039	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C	95614316	URGZJJZACMROIV-BJDROGHISA-N	826.045	3.434	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95818825	XZPJZQRXIJDAIW-UYXZNNOOSA-N	599.710	3.405	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(C)cc4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95837745	SMQGERICWVQOAC-DQCZWYHMSA-N	631.773	3.345	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95852593	GVLZCCFCUIIGJF-QJMRKGMQSA-N	555.632	3.329	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1	95854521	JAQAZMIPBREYNO-REHUZNOOSA-N	514.671	3.264	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95862597	LTEPUHWZIDBPFX-AXHZCLLHSA-N	544.699	3.296	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCCc4ccccc4)O[C@@H](CO)[C@H]2O3)c1	95901562	AJAMEWYBAUQISK-DFXUFIHISA-N	552.649	3.239	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548290	ZLIDYCADLJTWIE-RPWUZVMVSA-N	541.645	3.423	0	1	KGAF	
CC[C@H](COC)Nc1nc(N2CCN(C(=O)Cc3cc(OC)ccc3OC)CC2)nc2cc(OC)c(OC)cc12	105114436	YSKJQOHFUVQQRZ-HXUWFJFHSA-N	553.660	3.392	0	1	KGAF	
C[C@H](COS(=O)(=O)O)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	135667954	XUWXGHLEIPJJOU-QMXDNVIXSA-N	532.740	3.181	0	1	KGAF	
COC(=O)[C@@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2	169342857	HTIYWRPEJUWDNO-NLSFWIRASA-N	515.515	3.192	0	1	KGAF	
Cc1cc(N2C(=O)NC(=O)C23CC3)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O	209465487	MOAUWOUSPNAMTP-UHFFFAOYSA-N	633.649	3.074	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F	222118346	CKOAVMRRCDQDHQ-SFHVURJKSA-N	660.640	3.068	0	1	KGAF	
CCCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)[C@H](CC(=O)O)c1ccc2c(c1)CCO2	225130588	IKSIQQMWYSWFTD-XMMPIXPASA-N	551.640	3.388	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]3C[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O	473085282	WNVNFNRMEDUIMJ-HTUVFSCDSA-N	574.623	3.164	0	1	KGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1F)N1CCOCC1	587139438	KDMLKTZAXYLHTI-UHFFFAOYSA-N	572.356	3.446	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1	587227579	YJYYAEHIKZYZTA-UAVUOLJFSA-N	631.656	3.327	0	1	KGAF	
C/C(=C/[C@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)N(C)C	587281330	DJWVTQXJAMJOFJ-MQKDRHANSA-N	684.536	3.019	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2nn(Cc4ccccc4)c4ccccc24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587297240	ANNGHKMNXLSGBX-GHQKCLERSA-N	652.656	3.035	0	1	KGAF	
Cc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)nn1-c1ccccc1C(=O)OC(C)(C)C	587300880	ZZPYZCGZOZUJFT-YRQNYXDJSA-N	702.713	3.087	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccccc2COc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587308097	QEEXGLMOOFTPMH-ZRNVJYDMSA-N	628.630	3.216	0	1	KGAF	
CC1=C(Oc2ccccc2)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(O)cc2O1	587313067	FBGLTJJEXFOBAN-VWDUUNGPSA-N	684.650	3.200	0	1	KGAF	
Cc1ccc(CO)cc1N(C)c1nc(Nc2ccc(N3CCN(C)CC3)c(S(C)(=O)=O)c2)ncc1F	1772612892	XHLWSDNRXILCDY-UHFFFAOYSA-N	514.627	3.083	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O	1772630845	WLXISQGTZCRWSF-JINJMKNVSA-N	958.222	3.433	0	1	KGAF	
O=c1n(S(=O)(=O)c2ccccc2C(F)(F)F)ccn1S(=O)(=O)c1ccccc1C(F)(F)F	1857534555	CSTFMDNVGOOSNO-UHFFFAOYSA-N	500.398	3.161	0	1	KGAF	
COc1ccc([C@H]2[C@H](NC(=O)c3cc(OC)c(OC)c(OC)c3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O	1857772817	FJWLEJMJIBILSL-DQEYMECFSA-N	568.579	3.339	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12	1911584509	ZTHXXPRDWPPMMG-BDOBJAQCSA-N	611.736	3.335	0	1	KGAF	
N[C@H](CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](CC(Cc4ccncc4)=C[C@@H]3C(=O)O2)CC2CCC(CC2)C12CCCC2)C(=O)N[C@H](O)C(=O)O)C(=O)O	2356293964	RAJCFPQPXUTUHI-KEFXIYMQSA-N	724.877	3.066	0	1	KGAF	
CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)N5CCOCC5)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(CCO)C(=O)[C@@H]13	2356344044	YBWSFBMTGQZOMO-ZYOIFCCSSA-N	512.691	3.264	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@@]34CCC[C@@]5(CC=C3[C@@H]2C1)[C@]1(C)[C@H](C[C@@H]2CC(=O)N[C@@H]2Cc2cnc[nH]2)[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@](C)(CO)[C@@H]1CC[C@]45C	2356356115	IUONVQWGSVHLIN-IEUYSCTRSA-N	840.068	3.233	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C1C)[C@@H]1OC(=O)[C@](C)(O)[C@@H]1[C@H](OC(=O)[C@@H](C)CC)C[C@@]2(C)OC(C)=O	2356671509	BALRXIOODPNKNW-ZDVTYIPJSA-N	506.592	3.177	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC[C@@H]2N[C@@H](C)CC[C@@]2(CC(=O)O)CC2=CCNC(N)=C2)c1O	2356846811	OQQSCSNWYITOGJ-QEGWKKFRSA-N	683.799	3.349	0	1	KGAF	
CCOC(=O)Cc1nc(N2CCN(Cc3cccc4c3OCO4)CC2)c2c(C)c(C(=O)OCC)sc2n1	201463696	QAPDYILNFDSNGW-UHFFFAOYSA-N	526.615	3.333	0	3	KGAF	
CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/c(=N/C(=O)C2=C(C(=O)O)CCC2)s1	1891053	UFZKNCXXIFQTNB-QPLCGJKRSA-N	501.572	3.395	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](Cc1ccccc1)C(=O)N2	2486364	DQFFBABROUBKHQ-NLFWHDTNSA-N	544.696	3.482	0	1	KGAF	
Cn1cc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5cn(C)c(=N)nc5N)cc4)cc3)cc2)c(N)nc1=N	3621598	KUGCRKUSHKHBQV-UHFFFAOYSA-N	560.622	3.116	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccccc1N)OCC	4333305	BRAHINUBQFUTNH-UPVQGACJSA-N	533.562	3.346	0	1	KGAF	
CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C(C)C)c1	26835206	OBICCCFHLMVXDQ-HHHXNRCGSA-N	619.854	3.334	0	1	KGAF	
COCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	27523977	AOKZGGWSSNWWSS-GWMMUDDPSA-N	573.731	3.196	0	1	KGAF	
C[C@@H](NC(=O)CCN1CCOCC1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1	27739678	ITKGTSPABAPZEV-XMMPIXPASA-N	614.763	3.139	0	1	KGAF	
CNC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21	28705998	HVVSWEOLFRVKBS-ILBGXUMGSA-N	504.675	3.025	0	1	KGAF	
COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CNCCN3)=NN[C@H]2CCc2ccccc2)cc1	28870844	PNYSCAYOUYBQEA-JFHPUIQFSA-N	565.722	3.143	0	1	KGAF	
O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc3cc(-c4ccccc4)ccc32)C[C@@H]1O	70718688	YJLHBWKNHCVIEZ-IPMKNSEASA-N	549.302	3.300	0	1	KGAF	
COc1cc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OC	82143407	SQRYYKFLZSWSOV-ZWOKBUDYSA-N	511.623	3.180	0	1	KGAF	
CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC)[C@H](O)[C@@H]3O)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	95612630	YDPZWNKTZNATQR-DSRNFLELSA-N	808.019	3.444	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)C2=O	95835326	UGWYHUMMXSJLSL-NXMSCROESA-N	555.632	3.329	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@H]1CN(C)Cc1ccncc1	95845867	AIDNMMLWUKBAII-PWHSHALESA-N	544.699	3.296	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2c(C)noc2C)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95846177	PNSFUTWOPPXSCO-RPPIVITFSA-N	615.709	3.485	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2	95855033	XJBAVDDPGMDHPR-UZEJHQAJSA-N	585.683	3.476	0	1	KGAF	
NC(=O)C[C@@]12CC3C[C@@H](C1)[C@@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2	100628230	OGDCZZKWKHHVSL-JGJGKJBMSA-N	633.819	3.434	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)Sc1c2ss/c1=N/C(C)(C)C	102935596	FRVVSSMVTVLIBH-KGENOOAVSA-N	563.722	3.405	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1	104290682	CLFPCHNYWGZFFL-NOZRDPDXSA-N	501.027	3.203	0	1	KGAF	
CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC	104337363	MWPJKLPUJBHEAH-ROSOWXQZSA-N	578.776	3.253	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C(=O)OCCOCCN2CCNCC2)C(C)C)cs1	104939145	QVUPSEVYYWQVFS-MUUNZHRXSA-N	638.791	3.419	0	1	KGAF	
COCCOCCOCC(=O)N1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc(OC)c(OC)cc3n2)CC1	105114579	QYJCRILQDFMNJD-UHFFFAOYSA-N	622.767	3.052	0	1	KGAF	
CN1CCC(CCNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(NC(=N)N)cc5)CC4)CCC3)CC2)CC1	150590197	IHMKANPHTOFRDW-YALZGCRRSA-N	726.924	3.243	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCCCN1CCN(C)CC1	163416799	HMHXAEISECEERO-OAQYLSRUSA-N	638.635	3.058	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)OCCOCCN3CCNCC3)cs2)c1	163559660	GWBHFMQRJILOCY-LJAQVGFWSA-N	683.828	3.487	0	1	KGAF	
CON1C(=O)[C@@]2(C[C@@H]3N=C([C@@](C)(O)C[C@@H](C)[C@@]45ON4[C@H]4C[C@@]6(C(=O)N(OC)c7ccccc76)[C@H]6C[C@@H]5[C@@H]4CO6)[C@@H]4C[C@H]2OC[C@H]34)c2ccccc21	169310192	QNSZKXIWPRPXNZ-IWMVHCAJSA-N	696.801	3.455	0	1	KGAF	
COCC[C@@H](C(=O)Nc1ccc2c(=O)[nH][nH]c2c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O	224232116	XCJQHVXBYDODIH-NRFANRHFSA-N	507.934	3.435	0	1	KGAF	
C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C	255244627	NGQQUQKNKAAOJS-LRXXJVAYSA-N	506.724	3.455	0	1	KGAF	
CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2[C@H](O)C(CBr)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]231	299808909	CEZQNAPICLMYOS-IWOTYTPVSA-N	586.523	3.436	0	1	KGAF	
COC(=O)c1cc(Cl)c2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2c1	587231642	TVLMMJSNGUTUIT-UHFFFAOYSA-N	706.230	3.203	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OC(F)(F)F)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288559	JVDYVFAOKZMYST-RNPBDUJBSA-N	640.947	3.189	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccc(O)cc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587316618	RFAMKXWUUVDVNO-QVOCDDILSA-N	614.603	3.010	0	1	KGAF	
COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2cc(C(=O)OC)c(Br)cc2Cl)c1OC	587935628	DKALPXIWMGIXNT-UHFFFAOYSA-N	504.717	3.199	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC1=O	653723933	RIWMWDPZYGSBRN-WXGDXGANSA-N	961.284	3.417	0	1	KGAF	
COc1cccc([C@]2(c3ccccc3CN3CCCCC3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1	963204554	MFEQDALHVRCLHS-HEWUYBSCSA-N	525.653	3.454	0	1	KGAF	
CCOC(=O)C1=C(N)OC2=C([C@@H]1c1cccnc1)[C@@]1(C[C@H](C)C2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21	963491965	OLMODLPLTFIISY-GTIOEKLWSA-N	505.571	3.121	0	1	KGAF	
CN(C)[S@@](C)(=O)=Nc1ccc(-c2ccc(-c3[nH]c4nc(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc-4cc3Cl)cc2)nc1	1772621852	KMQPBJLWKJUVCL-IGACZCFBSA-N	571.059	3.404	0	1	KGAF	
O=C1c2c(c3n(c(=O)c2O)[C@]2(CC[C@@H]4C[C@H]42)N(CCN2C(=O)c4ccccc4C2=O)C3=O)CCN1Cc1ccc(F)c(Cl)c1	1772626911	SQKVNEWNPLSTGA-SHNLADLASA-N	617.033	3.380	0	1	KGAF	
Cc1ccc(S(=O)(=O)NCCCN2CCN(CCCNS(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1	1772658040	OPLKMYDRMPKRIS-UHFFFAOYSA-N	570.781	3.317	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@@H]2O[C@@]34CC(=O)O[C@H](c5ccoc5)[C@]3(C)[C@H](O)[C@@H](C(=O)[C@H]4C)[C@]21C	2356336001	GIFDVMDUUPUHDE-CPGJZFTASA-N	546.613	3.155	0	1	KGAF	
COC(C)(C)[C@H]1O[C@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O	2356486383	PMHQEEVEMWGOAI-WKKAUTHYSA-N	664.877	3.136	0	1	KGAF	
OCC=C1CN2CC[C@@]34c5ccccc5N5[C@H]6O[C@@H]([C@@H]([C@@H]1C[C@H]23)[C@@H]54)N1c2ccccc2[C@@]23CCN4CC(=CCO)[C@H](C[C@@H]42)[C@@H]6[C@@H]13	2356616665	BZSILKZMIXWISN-CRKZWFBCSA-N	602.779	3.221	0	1	KGAF	
CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O[C@H]5[C@@H](CO[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)O[C@H](O)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C)C(C)C	2356689521	LWNLIMWYZJSLNC-ZFYHHXNRSA-N	855.116	3.164	0	1	KGAF	
OCCOc1cc([C@@H]2Oc3c(c4c(c5c3CC[C@H](CO)O5)-c3ccc(O)cc3[C@@H](Cc3ccc5c(c3)=CCN=5)C4)C[C@H]2O)ccc1O	2356864410	VULJPAJAVHPRPU-RDNZHMFGSA-N	635.713	3.155	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)C1CCCCC1	61921603	KQLIECALNJASHC-QINHECLXSA-N	517.486	3.256	0	3	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	72105156	WFTQMERJEGHTME-GNBJCERTSA-N	584.695	3.013	0	3	KGAF	
CCOC(=O)c1csc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)n1	201440486	AUQJGAJTAJVBKZ-SNVBAGLBSA-N	508.441	3.183	0	3	KGAF	
O=C(CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1	13804539	LGIFDRMRYOXUCN-RNJDCESWSA-N	522.646	3.031	0	1	KGAF	
COCCOc1ccc(C2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1	13983487	HYPCCOLGSMPPRJ-UHFFFAOYSA-N	502.579	3.221	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNc2nc4ccccc4[nH]2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1	27304136	JZNNOQAIUYCKAJ-NUMQFJNSSA-N	717.805	3.374	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCCCCCO)[C@H](C)CC	27547295	CXGCHEZFTWDLBA-DHMXNFCWSA-N	600.842	3.408	0	1	KGAF	
C[C@H](N[C@H]1CCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	28372976	YUWKIIAXKBDHDF-ZXNUCTKFSA-N	615.222	3.443	0	1	KGAF	
CCCC[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@H]2C)nc(N(C)S(C)(=O)=O)c1	28953582	MSSOOXCWRUWADA-DBOLQNLKSA-N	507.726	3.465	0	1	KGAF	
Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1	42852606	BCSRILLXFBCDFH-UHFFFAOYSA-N	545.606	3.104	0	1	KGAF	
O=C(CNC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1F	49781308	OUPKFXWONMZSJI-FZGADZDUSA-N	574.628	3.129	0	1	KGAF	
N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)Cc1ccccc1	72142744	NXSDVVJKXUGRLC-IMKBVMFZSA-N	710.901	3.395	0	1	KGAF	
COc1c(OCNCCC(C)C)ccc2c1O[C@H]1c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccccc3)OC[C@@H]21	85488626	BGQMAPQPUKAUGC-BNJAHOAWSA-N	637.682	3.215	0	1	KGAF	biogenic,in-vitro
CCNCOc1cc(OCCNC)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4	85567492	KHRZYMIELPGZNK-PFJBIBAASA-N	593.677	3.345	0	1	KGAF	biogenic,in-vitro
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	95549020	BAKDJSLXIKPOKB-MEVZUQIZSA-N	712.962	3.117	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)S(C)(=O)=O	95678675	WFOXSFCEMNKJBZ-KHCICDEESA-N	513.660	3.095	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95732116	XVNXZMOLFFKQAU-GNMOFYLKSA-N	532.703	3.489	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)Cc1ccncc1	95855641	LTEPUHWZIDBPFX-GLDPYIMESA-N	544.699	3.296	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2	104371021	XCRJYSAFZAOXCT-RZFJZAQRSA-N	557.780	3.475	0	1	KGAF	
CCNC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCCN(C)C)c(C)c12	118819547	YQTALMOCNCHGNY-OAHLLOKOSA-N	502.616	3.467	0	1	KGAF	
N=C(N)Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3cc(C(=O)O)cc(C(=O)O)c3)c(Cl)c2)cc1	147671462	ZQKIULTYLSTXBM-UHFFFAOYSA-N	596.980	3.307	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1N(C[C@H](O)CNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C	162390809	FPOGADOXSWEXEE-URNRDSOHSA-N	741.037	3.164	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccncc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@@H]2C=CC=C[C@@H]21	299807878	CDEJVEYZGPBEOK-KZCDWGMNSA-N	723.793	3.103	0	1	KGAF	
CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@]2(O)[C@H](OC)CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]132	299815901	LJUNDBXGQFYTAM-LICYEUHVSA-N	573.429	3.499	0	1	KGAF	
COc1ccccc1N1CCN(C[C@H]2COC3(CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)O2)CC1	299837095	POAIEWIIIXKJRN-NRFANRHFSA-N	522.067	3.067	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	299882419	PRXNHPVTFNYUDH-OIKPOIBNSA-N	610.708	3.233	0	1	KGAF	
Cc1cc(Cl)cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12	587045441	JDSYLWBDABZQNI-HEWUYBSCSA-N	700.299	3.009	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2-c2ccc(O)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587312942	AGSIZBJLCDDASN-HJSWHDQHSA-N	614.603	3.010	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(OCc4cccs4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317755	MEUCHFURKBIRDR-PUJFXAHDSA-N	634.659	3.278	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(Br)s2)(C2CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320012	YACYSJWAEUZXOE-OMILWKGJSA-N	647.496	3.025	0	1	KGAF	
O=C(O)c1cc(C(=O)O)c2c(n1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)c1cc(C(=O)O)[nH]c1-2	587528412	ZCBAKTHOZJHAQD-SANMLTNESA-N	502.435	3.107	0	1	KGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O	587595832	OVOHYOJDNGWQCW-HHAUDXLFSA-N	513.550	3.006	0	1	KGAF	
Cc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2nccs2)C[C@@H]2CCNC2=O)C(C)C)no1	653907636	UVAAHNDBMCKGCK-WJMJQBMWSA-N	673.789	3.150	0	1	KGAF	
CN1CCN(c2cccc(Br)c2[C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)CC1	963670377	ZMHUVUWRYAOPQM-GYGTVUFYSA-N	593.522	3.404	0	1	KGAF	
COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)nc2c1	1772602456	GTWVHISOZCHIMV-FRMVQPFHSA-N	752.891	3.336	0	1	KGAF	
O=C(Nc1ccc(N=c2[nH]c3nonc3[nH]c2=Nc2ccc(NC(=O)C(F)(F)F)cc2)cc1)C(F)(F)F	1857559249	KSNRYYKTMXBKQM-UHFFFAOYSA-N	526.357	3.345	0	1	KGAF	
CCCC=Cc1ccc(CN2[C@@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1	1857608350	ZASHOVILKZFCPN-SANMLTNESA-N	545.706	3.053	0	1	KGAF	
C/C(=C/CC[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]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C)CO	1857624186	QAXBECHONHXMHS-RJISHJMUSA-N	638.883	3.297	0	1	KGAF	
CC(=O)C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1	1857646137	QKLGTXPKMMTLTA-UHFFFAOYSA-N	538.645	3.219	0	1	KGAF	
COc1cc(-c2nc3ccc(/C=C4\SC(=O)N(CC(=O)N5CCOCC5)C4=O)cc3[nH]2)cc(OC)c1OC	1857646204	JNOKGZQAXLMYCZ-NHDPSOOVSA-N	538.582	3.151	0	1	KGAF	
CC=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(=O)C[C@@H](C)O)C(=C1C)C2(C)C	2356374253	RGIOWJFHWLDTRO-AXJBFKCGSA-N	875.965	3.139	0	1	KGAF	
COc1cc(C=CC(=O)O[C@@H]2C[C@H]3[C@H](O)[C@H](OC(=O)C=Cc4cc(OC)c(OC)c(OC)c4)[C@@H](C2)N3C)cc(OC)c1OC	2356551477	GYERRJFXENPCTB-QZCQWBIWSA-N	613.660	3.126	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)C[C@@H](CCCCCCCCC(C)C)OC1=O	2356803638	XHHJAKOHAZAXSJ-ULLWXTQWSA-N	754.023	3.014	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2	66167241	HEPDUKTZTBPNJC-YYULODDRSA-N	591.731	3.286	0	3	KGAF	
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]4[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@@]4([C@@H]12)[C@](C)(O5)[C@@H]3O	253598549	OVZIMEDUADJHPN-BKTOIUBASA-N	512.643	3.014	0	3	KGAF	
Cc1cc(-c2nn(C[C@H](O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl	1494660	BDILYKJUXTXFME-JOCHJYFZSA-N	599.157	3.171	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4360732	DKFRARLANWCLQD-VMPREFPWSA-N	701.887	3.073	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCC	4500105	DEPJGNPSMJVHBE-CCDWMCETSA-N	532.574	3.159	0	1	KGAF	
CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCCCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	23357728	ORYDIKCVEIVVEP-ATAZIPLOSA-N	634.884	3.130	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)Cc1c[nH]cn1)C2	27318453	UWYKUTZFKXQGRL-YDTRGFDASA-N	538.714	3.016	0	1	KGAF	
CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC[C@H](OC(N)=O)C4)nc3c2)n1	27552565	QMCIEVALOKERBU-JKNJVXJCSA-N	511.604	3.222	0	1	KGAF	
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)OC(=O)N(CC)C3=O)CC1	34946612	CBCXHQRDLMXWEC-SANMLTNESA-N	527.647	3.481	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](c2c[nH]c3ccccc3c2=O)NC1=O	36338736	PTHPLNHMLCUQHG-MBHAOSHPSA-N	607.752	3.025	0	1	KGAF	
NS(=O)(=O)c1ccc([C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)N2CCCCCC2)cc1	64303491	PEEZAJHXDYUFAT-HXUWFJFHSA-N	505.584	3.248	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCc1ccccc1N	82089312	IYDRURIPHXBRRS-IBGZPJMESA-N	518.064	3.287	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cc(OC)ccc2OC)C1	82199289	BVEWNDLBXNATQI-VCOUNFBDSA-N	519.639	3.229	0	1	KGAF	
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)NC(=O)N(CC)C3=O)CC1	84655110	ZGHGFDPBAVAWPZ-SANMLTNESA-N	526.663	3.054	0	1	KGAF	
CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCNC(=O)CC(=O)NCCSCc3csc(C=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21	95614730	CJNQYXMLTMYGKY-UMSFTDKQSA-N	784.925	3.060	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)C(=O)c2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95772777	ODNWKNHKBXENDA-IDCDSMMUSA-N	656.806	3.184	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95833647	QGEKXHGAFFACPG-HOZJOUCCSA-N	538.601	3.148	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2	95848161	ZINXVNZVRYRPDH-ZMPRRUGASA-N	530.626	3.205	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95862362	GVLZCCFCUIIGJF-RPPIVITFSA-N	555.632	3.329	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C[C@H](C(=O)OC3COC3)C[C@@H](C2)C1	101651202	XROLSFIEKRONRS-XLEBNNSJSA-N	503.592	3.293	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2coc(-c3cccs3)n2)CC1	104964369	QUSCFAUBKXHOJS-DEOSSOPVSA-N	596.754	3.352	0	1	KGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@](O)(c3cncs3)CC2)C1	149111129	UVNOHJFVSYGPNY-CIEDQVTBSA-N	506.554	3.148	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](O[C@@H]1O[C@H]4CO[C@@H](c5cccs5)O[C@H]4[C@H](O)[C@@H]1O)[C@H]1COC(=O)[C@@H]1C2)OCO3	169335852	UKHSTIBYSVBZPN-QXJCVONJSA-N	670.689	3.134	0	1	KGAF	
COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(-n3cc(CN(C)C)nn3)ccc1OCCF)CC2	169344549	LPNZKYXKEKMCLP-UHFFFAOYSA-N	554.667	3.263	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169713357	ZEIRAGBDQDJMBJ-JRYUUYCCSA-N	874.097	3.478	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](OC(=O)CCCCC(C)C)[C@H](OC(=O)CCCCC(C)C)[C@H]2OC(=O)CCCCC(C)C)[C@@H](O)[C@@H]1O	238766412	LSTSIOYSAFHODX-NFIZOZAMSA-N	762.931	3.477	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)C=CC[C@@H](C(=O)/C=C\c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	253693432	WSQJOXJJQYZKMK-SOLFQJKGSA-N	590.673	3.341	0	1	KGAF	
CO[C@H]1CCO[C@H]2O[C@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3O[C@@]12O	255212218	GKRZHFATSIESKX-NKSAFINMSA-N	516.631	3.007	0	1	KGAF	
CC1(C)CC(C(=O)N2CCN(c3noc(-c4cc(F)c(OC[C@@H]5COC(=O)N5)cc4Cl)n3)CC2)C1	299833616	HUMYZIKPMKBMTE-CQSZACIVSA-N	507.950	3.101	0	1	KGAF	
N=C(N)NCCC[C@@H]1N=C(O)[C@H](CCN)N=C(O)[C@@H](Cc2ccc(O)cc2)N=C(O)CN=C(O)[C@@H](Cc2ccc3ccccc3c2)N=C1O	328577293	HARPNEHNTFUJLG-YVHASNINSA-N	673.775	3.213	0	1	KGAF	in-vitro
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cncc(C)c3[nH]2)NC(=O)OC(C)(C)C)cc1	586932012	ISLDNFMJQBVPIO-SFHVURJKSA-N	529.667	3.294	0	1	KGAF	
COc1ccc(C(=O)[C@@]2(c3ccccc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587284217	GHNLAFKRMFOHFK-VXUDEVRBSA-N	721.111	3.345	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](CCOc2ccc(Cl)c(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587285535	MIBUSVVDXGQXRU-GYXGAVCMSA-N	635.449	3.040	0	1	KGAF	
Cc1cc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)ccc1O	587320400	ZQDMERJMMMHJRB-YPIPHNJBSA-N	634.659	3.380	0	1	KGAF	
CS(=O)(=O)c1ccc([C@@]2(CNC(=O)CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587360467	NPXRAUAARFPRFF-XNMGPUDCSA-N	541.553	3.170	0	1	KGAF	
COc1cc2c3c(c1)O[C@@](C(N)=O)([C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]4[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C4(C)C)[C@@H](C2)C3=O	587435746	JFJDOUWOSUERAS-OOJHEZRYSA-N	679.859	3.337	0	1	KGAF	
COc1cc2c3c(c1)O[C@]1(c4sc(Cl)cc4S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1)[C@@H](C2)C3=O	587452845	PVFOKTYBCNOYQI-GPZKINBFSA-N	531.999	3.089	0	1	KGAF	
CCOC(=O)NC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O	653733733	WWGZZCPJSMTJKK-XDXGNBCUSA-N	558.031	3.199	0	1	KGAF	
Cc1nccn(-c2ccc(-c3cc4cnc(NC5COC5)nc4n(C[C@H]4CCNCC4(F)F)c3=O)c(Cl)c2)c1=O	653899309	SNHDCUDTVCJVGD-QGZVFWFLSA-N	570.000	3.022	0	1	KGAF	
O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(N4CCS(=O)(=O)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1	1772624067	OVJMFGKYWIGVBL-IINUCZPTSA-N	680.118	3.166	0	1	KGAF	
C[C@]1(CCc2cccc(O)c2)Oc2cc3oc([C@@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@@H]1O	2356314633	ZTIDCWZOKHQRMT-GYGTVUFYSA-N	506.507	3.384	0	1	KGAF	
CC(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@@H]4O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c3o2)cc1	2356430573	OFJRVBXBHBGOTA-CVMRLRIZSA-N	584.530	3.051	0	1	KGAF	
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@](C)(C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O	2356487017	LQBAMYJPZPRLPU-FLWKWWMOSA-N	777.902	3.132	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)C1	2356588346	QYMMTIVLYXHSHK-DXXALPQUSA-N	594.547	3.478	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(O)cc([C@@H]3c4c(C=Cc5ccc(O)cc5)cc(O)cc4O[C@@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@H]1O	2356620792	FEAOPDJXSSIJJA-XHWRRKGPSA-N	616.619	3.124	0	1	KGAF	
CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O[C@H]5[C@@H](CO[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)O[C@H](O)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C)C(C)C	2356689522	LWNLIMWYZJSLNC-ZQJUCTKOSA-N	855.116	3.164	0	1	KGAF	
CC[C@H](O)C[C@@H]1CCC[C@]2(C[C@H]3OC(=O)C=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O[C@@H]4C[C@H](O)[C@H](N(C)C)[C@H](C)O4)[C@H](O)[C@H](C)CCCC=C[C@H](C[C@H](C)CO)[C@H](O)C[C@@H](O2)[C@@H]3C)O1	2356693287	FDTRCZDJIYMYRH-FDADUZECSA-N	886.174	3.349	0	1	KGAF	
O=C(O)[C@H]1[C@@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(CC2=NCN=C2)c1	2356824813	GZBCURZTNDFENI-DKCRTPOSSA-N	755.821	3.191	0	1	KGAF	
CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1	787005	GNMZOQXSUJEYJR-IZLXSDGUSA-N	528.653	3.318	0	1	KGAF	
COC(=O)C1=Cc2c(cc(OC)c(OC)c2OC)[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)OC	17176707	DRCSWTONBOMEIL-VQTJNVASSA-N	502.516	3.229	0	1	KGAF	
CC(=O)S[C@H](CCCCC(=O)N(C)CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)CCSC(=O)CN	36757837	ORHSALWYVNFUGB-RTWAWAEBSA-N	569.771	3.235	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	42805593	XRWQBDJPMXRDOQ-ZVXDPGNRSA-N	534.690	3.254	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)CC(F)(F)F)C(=O)O)cc3)cccc12	70719077	LLFGAZISNNWFKT-IBGZPJMESA-N	560.572	3.151	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(-c4ccccc4OC)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1	95702833	MOOILSLJAKDWQE-CJYOKPGZSA-N	604.747	3.460	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)O3)cc1	95751398	IUQZJOHZICLGIR-OJNHJINQSA-N	655.836	3.183	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95754891	HQJOFRMQAQJUMZ-OSWQYVSFSA-N	581.135	3.340	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95860340	MWXRWDOSYLDXOS-IECBHUPTSA-N	517.671	3.411	0	1	KGAF	
O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@]21O3	103696521	HQJFJOMIRKJSCU-ZKNIRDGJSA-N	541.092	3.364	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2	104337193	XLPVUCHTIMFRMF-LPPUWEFUSA-N	630.833	3.359	0	1	KGAF	
COc1cc(-c2nc(N3CCN(C(C)=O)CC3)ncc2C(=O)NCc2ccccc2Cl)cc(OC)c1OC	105171844	QFYCKLHXPHUPDQ-UHFFFAOYSA-N	540.020	3.421	0	1	KGAF	
Oc1ccc([C@@H]2Oc3c(c(O)cc4c3[C@H]3c5c(O)cc(O)cc5O[C@@](c5ccc(O)cc5)(O4)[C@@H]3O)C[C@H]2O)cc1	140413066	LQRHGTVFFPMWCG-IVJIMCHNSA-N	544.512	3.382	0	1	KGAF	endogenous,in-man
CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(N5CC[C@@H](O)C5=O)c(C)n4)cc3Cl)CC2)nc1	169348904	GLOCCHVKBONONH-JOCHJYFZSA-N	539.036	3.082	0	1	KGAF	
O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)cc(O)c2)[C@H](OC(=O)c2cc(O)cc(O)c2)[C@@H](OC(=O)c2cc(O)cc(O)c2)[C@@H]1OC(=O)c1cc(O)cc(O)c1)c1cc(O)cc(O)c1	169354391	MGJJTNCPCKNZOP-MJSUJZIKSA-N	860.686	3.158	0	1	KGAF	
C[C@H](NCC(C)(C)O)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2cnn3-c2ccccc2C#N)C1=O	220140116	MIQFPRXCDOPCKU-RDPSFJRHSA-N	552.635	3.057	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(=O)/C=C/c1ccccc1	238748573	YHGLHXPODFITQU-VAQWWVBUSA-N	692.714	3.151	0	1	KGAF	
COc1cc2c(O[C@@H]3OC[C@H](OC)[C@@H](OC)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	253681823	FCOQWUOWHWHTJP-IXMDGTTKSA-N	540.521	3.049	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@]4(C)[C@@H]5[C@@H]6C[C@@H](C(C)C)[C@@]5(CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO6	255243185	NCVHJBCXBZFWRS-JSGSGEOFSA-N	676.888	3.350	0	1	KGAF	
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[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)[C@@H]3CC[C@]12C	255248918	NUWZVUKAGIYNSQ-VMEUUIEQSA-N	769.026	3.177	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc3ccccc3)O2)c(=O)nc1O	299804715	VLLLITYCMXJBJW-IJTHGGSOSA-N	521.507	3.482	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1	299888146	ZXVGCKYCKWNFKJ-ZXVUHPNXSA-N	570.683	3.444	0	1	KGAF	
COc1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@H]3O)[nH]c2n1	586913402	YUXAPIQODGCEQL-BXUQYEGBSA-N	567.683	3.364	0	1	KGAF	
NS(=O)(=O)c1cccc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12	587201699	BGPNQUFQPVVNQI-HXUWFJFHSA-N	508.556	3.311	0	1	KGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2c(O)nc(S)nc2[nH]1)OCc1ccccc1	587221642	IQLVVCSCYMQKBY-BJKOFHAPSA-N	625.711	3.229	0	1	KGAF	
COc1cccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1OCc1cccc(F)c1	587293838	JTYARRKJRQFDCX-KQIFFABSSA-N	676.646	3.364	0	1	KGAF	
C[C@@]1(c2ccccc2OC(=O)c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307139	LOKWUJSJESHFIE-JLJSDRHTSA-N	656.640	3.031	0	1	KGAF	
CCOc1ccc(C(C)C)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308746	UBGSEOINPGOMTO-NSBDNBHFSA-N	608.640	3.159	0	1	KGAF	
COc1ccccc1C1=C[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc2O1	587314220	DPHMSMKRJSSYDS-QPBKTWBUSA-N	668.651	3.234	0	1	KGAF	
CCc1c([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2ccc(C)cc12	587316575	QIMMCNLSIBTCAW-DPLHRRMOSA-N	618.635	3.428	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccc(O)cc4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318518	QOIDQVYLGVYYFR-UHGLCXCMSA-N	620.632	3.071	0	1	KGAF	
CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@]1([C@@]2(CO)CO2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587750041	REBTUVIBBPSXDO-RKRDCBSQSA-N	614.597	3.303	0	1	KGAF	
COc1ccc2c(c1OC)[C@@]1(CC[C@@]3(O)[C@H]4C(=O)c5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]1O6)N(C)[C@@H](C)C2	962572732	QGMPEOJRPMXMPM-ZOMJITQYSA-N	546.664	3.386	0	1	KGAF	
CC(C)c1nn(C)c2c1[C@](C)(c1ccc(C(=O)N3CCO[C@@H](CNC(=O)OC(C)(C)C)C3)cc1)NCC2	962919433	PDSCYEMDQRTTMT-KMRXNPHXSA-N	511.667	3.318	0	1	KGAF	
O=C(O)CCOCCOCCNC(=O)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1	963194794	RIRFZIHVBULAQN-UNMCSNQZSA-N	558.937	3.285	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1	1772583365	IMCFJZSAEBPAOV-KARWBGMNSA-N	589.920	3.449	0	1	KGAF	
O=C1CC[C@@H]([C@@H](O)S(=O)(=O)O)NC(=O)C2(CCCCC2)NC(=O)O[C@@H](c2cccc(Cl)c2)CCCCCCN1	1772627712	HBDTUQSIMOOGHU-XJUOHMSHSA-N	588.123	3.362	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O	1857742667	PFAFXNRQQXJGPE-JUFMVWLISA-N	727.881	3.395	0	1	KGAF	
CC=CC=CC=CC(=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	2356348821	HEUHNOASXJOXKQ-SSLZUSQWSA-N	626.703	3.334	0	1	KGAF	
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@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3[C@H](O)C[C@]12C	2356467490	SVONIFWOMWTUKZ-BZBWDGLOSA-N	638.883	3.296	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)O[C@H](CCCCC[C@H](C)O)C[C@H](O)[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C	2356634376	FYFLUENRPAAKQH-BFTMDDGPSA-N	518.695	3.231	0	1	KGAF	
COCCNC(=O)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C	2356651728	ZUMYEBMXWDSHPT-HFZDXXHNSA-N	541.645	3.062	0	1	KGAF	
CCC(=O)O[C@@H]1CC[C@]2(C)C3=CCC(=CC(=O)OCCN(C)C(C)=O)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@H]2C1(C)C	2356679207	KMOSFRBXYASUAR-WXNKZNEUSA-N	503.636	3.225	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43C)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356688766	LMZSCLAHNSQLBW-PUUIUUCASA-N	678.860	3.239	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5[C@@](C(=O)O)(CC[C@H](C)[C@@]5(C)O)CC[C@@]34C)[C@@]2(C)CO)[C@@H](O)[C@H](O)[C@H]1O	2356752848	WYLAEPYZLFYENC-HKNNHWMYSA-N	678.860	3.182	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@@H](C4(c5ccccc5O)CCCCC4)C(CCCO)=C[C@@]32C(=O)O)ccc1O	2356818202	DRNWDMZTRWPCRP-STESNZGASA-N	897.975	3.306	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2	755882	MKSMUPYGBMXUHK-WDYNHAJCSA-N	570.690	3.074	0	1	KGAF	
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	27865747	KQCLFDVDJZCTSY-NAEPTAPISA-N	646.696	3.317	0	1	KGAF	
CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)N[C@@H]5C(=O)N[C@H]5Oc5ccccc5)CCCCC4)cc3)cs2)CC1	28131466	UEDDBXBGISKEEX-NAKRPHOHSA-N	588.734	3.014	0	1	KGAF	
CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1ccccc1)C1=CS(=O)(=O)c2ccc(C(=N)N)cc21	28352210	IJAUZAZYLHIGKV-UNWVZKJWSA-N	509.628	3.196	0	1	KGAF	
CCOC(=O)[C@@H](OC(=O)c1ccc(OC)cc1)N1C(=O)C(CC)(CC)[C@H]1S(=O)(=O)c1ccccc1	28460542	IBFHOVQIZYFRCC-HYBUGGRVSA-N	503.573	3.190	0	1	KGAF	
O=C(O)CCC(CCC(=O)O)(C(=O)O)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1	28461882	SWBMBMNJXAUNJQ-UHFFFAOYSA-N	513.528	3.421	0	1	KGAF	
Cc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)cc1	66129085	HFZZRKCCBDENOM-UHFFFAOYSA-N	537.462	3.049	0	1	KGAF	
O=C1[C@H]2Cc3c([nH]c4ncccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1	71317870	AXKOXCVIBTVTLY-RLACGHOJSA-N	535.604	3.251	0	1	KGAF	
O=C(c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	72116491	ABPSVSDQLRVMMY-UHFFFAOYSA-N	508.987	3.390	0	1	KGAF	
CCOc1cc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)ccc1OC	82212328	WFPPPYMLZWMJCV-LADGPHEKSA-N	510.635	3.423	0	1	KGAF	
CCN[C@H](CCc1ccnc(N)c1)COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O	85596611	MPIISFKVWZHPPD-OJJYPZGTSA-N	698.858	3.202	0	1	KGAF	biogenic,in-vitro
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95549766	NWVBCEWIYRUJAJ-OJAZTNHZSA-N	734.928	3.236	0	1	KGAF	
CCC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	95582838	HDCQFGSWWKAJHS-UDKWMEDXSA-N	586.546	3.276	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95605747	PNAJLPKSBCVWQH-BOSRLCDASA-N	579.719	3.338	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](NC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	95608826	WSWYJNZGMFPQMT-FUCFGSOTSA-N	848.943	3.403	0	1	KGAF	
C[C@H]1O[C@@H](C[C@@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@H]1O	95610169	VXKCOWQWIMVHEX-GMFUXOBJSA-N	841.911	3.454	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95834753	DMUNWDRJYSJGNH-IHMCZWCLSA-N	633.764	3.405	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCc4ccccn4)O[C@@H](CO)[C@@H]2O3)cc1	95901902	FWDZHOQSJMEDFJ-WFHOOFKDSA-N	518.570	3.435	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@](C)(O)[C@@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3O	100944306	FOZBWZULAJBTRQ-GQIUHNPUSA-N	542.581	3.052	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCc2ccccc2/C=C\CCNC1=O	101106903	HPCVAFISJXNTEA-XVYFQXMKSA-N	534.701	3.094	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2	104338921	SMFOXUKSZHVVTM-CLJLJLNGSA-N	598.766	3.263	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104395327	BOXBMSXNDWJEID-LGPLSSKUSA-N	620.813	3.226	0	1	KGAF	
COc1cc(CNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc(OC)c1OC	104507906	PGOBSLYCTPKCKG-LADGPHEKSA-N	534.613	3.051	0	1	KGAF	
NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(CCO)CC4)ncc3Cl)cc1-2	137297239	LTCGYNRFSHYHCT-UHFFFAOYSA-N	590.059	3.291	0	1	KGAF	
O=C(NCC[C@H](O)CO)[C@@H]1N[C@H](CC2CC2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1	147567183	PODRKMGRPAVHNA-WKYIVVMRSA-N	536.431	3.106	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCC(=O)c1ccc(F)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	150540269	YLVLORFREQVCRR-ZQWQDMLBSA-N	866.395	3.339	0	1	KGAF	
N[C@H]1CC[C@@H](S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1	150576369	HWDWKENICFREGU-BLLGKRRDSA-N	736.980	3.185	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1	150586767	PSOHETGWRJFINZ-JTYOGCPESA-N	663.381	3.350	0	1	KGAF	
COCCOc1ncccc1[C@@H]1[C@H](C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1	169696499	ILHBUXWHWVJBHQ-FGZHOGPDSA-N	504.543	3.498	0	1	KGAF	
O=C(O)CCNC(=O)c1nc(-c2cnccn2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O	169711043	RABLQHACFXBKSK-UHFFFAOYSA-N	521.533	3.479	0	1	KGAF	
CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(=O)c1ccccc1)[C@@H]2O	238760787	LBSIRAHCGYKQDV-WKBQPYKLSA-N	610.656	3.002	0	1	KGAF	
C[C@H](CC(=O)CC(C)(C)O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35C[C@@H](O)[C@]12C	255196272	APUXCBUUMUUMEH-YSJYAWCPSA-N	620.824	3.156	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(C)[C@@H](C(C)=O)CC[C@]2(O)[C@]2(O)CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12	255272599	VBCXOSHRKXVLTQ-BKCAGBKISA-N	526.626	3.122	0	1	KGAF	
C[C@H]1C[C@@H]2[C@]3(O)[C@H]1OC(=O)/C=C/C=C\[C@@H](OC(=O)c1ccccc1)[C@H]1CC[C@H](C[C@@](C)(O)[C@]4(O)[C@H]5O[C@@]6(c7ccccc7)O[C@@H]4[C@H]([C@@H]4O[C@]4(CO)[C@H]3O)[C@]2(O6)[C@@H]5C)[C@@H]1C	255286755	ZDIWBBJUVBDSOV-XOPXVDJLSA-N	814.925	3.305	0	1	KGAF	
C[C@H]1CC[C@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@@]6(C)[C@@H]5CC[C@@]34C)N2C1	257442612	IDGKMGZVTKHZDA-IZGIAYNCSA-N	559.788	3.479	0	1	KGAF	endogenous,in-man
CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](CN4CC[C@@H](O)C4)CC3)n2)CC1	261185761	XJPJXGHXHDQLSI-WXFUMESZSA-N	517.678	3.126	0	1	KGAF	
COc1ccc(C(S[C@@H]2[C@H](O)[C@H](CO)O[C@H]2n2ccc(O)nc2=O)(c2ccccc2)c2ccc(OC)cc2)cc1	299815153	BXSAVHWCMLTUKC-DQFDVREHSA-N	562.644	3.311	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3nnnc3S(=O)(=O)c3ccc(C)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	473087245	DQZPSZCHGUGFCS-ULBKPHCJSA-N	620.640	3.093	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cccc(C(N)=O)c7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586910491	PLIIVVPSPWQYRJ-WZCKLJDXSA-N	579.694	3.059	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(I)cc2[nH]1	587045106	DXERMUMECCZPTB-RNVRALISSA-N	570.501	3.180	0	1	KGAF	
C[C@]1(c2cc(Br)ccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282320	MXBGGGLKNRZMND-MJCVKICDSA-N	649.874	3.227	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4c2sc2ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587321202	SCMGNDFDEQGURQ-HLHPXAOPSA-N	618.660	3.342	0	1	KGAF	
COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587582515	LSPIGWFKLHNVJV-UFXKUQOESA-N	587.585	3.210	0	1	KGAF	
C=C1NC(=O)NC=C1[C@@]1(C)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962934964	LCBSTMQBPIWZPE-JCJYLGLSSA-N	537.956	3.224	0	1	KGAF	
O=C1CC[C@H](CNCCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)O1	1772649731	VVENHGCKMTXBOF-OAHLLOKOSA-N	545.934	3.395	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(CC(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O	1857579016	RHCCVIFZSNASGS-ZJSXRUAMSA-N	542.633	3.401	0	1	KGAF	
Cn1nc2c(=O)n(CC3(O)CCN(C(=O)C[C@H](c4ccccc4)C(F)(F)F)CC3)cnc2c1Cc1ccc(CN)cc1	1857618839	ZOTAIVJNQFWUOI-HSZRJFAPSA-N	582.627	3.269	0	1	KGAF	
CON1C(=O)[C@@]2(C[C@@H]3N=C([C@@](C)(O)C[C@@H](C)[C@@]45O[N@@]4[C@H]4C[C@@]6(C(=O)N(OC)c7ccccc76)[C@H]6C[C@@H]5[C@@H]4CO6)[C@@H]4C[C@H]2OC[C@H]34)c2ccccc21	1857626646	QNSZKXIWPRPXNZ-STEMKLMTSA-N	696.801	3.455	0	1	KGAF	
CNCN[C@](O)(CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](C=C(Cc4ccncc4)C4(CCCC4)[C@H]3CCCCCC13CCCC3)C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O	2356292802	JGOPEDJVDMFVCO-YMHCFUOFSA-N	811.999	3.118	0	1	KGAF	
COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=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	2356379768	HPKJCCRTIBWLDB-MMWPHKLCSA-N	534.734	3.208	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@H](CC(=O)O)Cc1cc[nH]c(=N)c1	2356402905	USASJUBRPZWOCV-XUHNAXDOSA-N	683.799	3.435	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	2356490423	IDZOCBLGABRNMI-YCVMLAHSSA-N	702.890	3.299	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@](C)(O)C[C@@H](OC(C)=O)[C@@H]2OC(=O)C=Cc1ccccc1	2356641674	YHGLHXPODFITQU-OFQGOZIMSA-N	692.714	3.151	0	1	KGAF	
C[C@H](CC[C@](C)(O)C(C)(C)C)[C@H]1CC[C@]2(C(=O)O)C3=C(CC[C@@]12C)[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]1CC3	2356807176	WFGKXRBMFYAVNZ-ZGWDISABSA-N	827.062	3.023	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2C4=CCNC(N)=C4[C@@H](CCc4ccc(O)cc4[C@@H]2CO)[C@@H]2CCC4=C[C@@H](N)NC=C4C[C@@H]2[C@@]1(C)O3	2356855907	RUNYRTOYGNKOMA-QZNFTKPZSA-N	820.940	3.491	0	1	KGAF	
CC=C(CNCC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@@H](CO)CC1=CN[C](N)C=C1	2356867993	GBMIZDIRFRQZEL-SVACFKQLSA-N	646.717	3.015	0	1	KGAF	
O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C(=O)C2=O)N(Cc2ccccc2)C1=O	199209126	GNHUEWWSOUZRBS-NSOVKSMOSA-N	574.722	3.252	0	3	KGAF	
CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)N1CCSCC1	203464996	QDBQSRLOLNRJHZ-KPURRNSFSA-N	573.712	3.303	0	3	KGAF	
CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1	760697	IBIKFUMVPPNYMT-VPUSJEBWSA-N	551.684	3.437	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	787247	OWYDJCZTSVIRQZ-DHIUTWEWSA-N	505.059	3.156	0	1	KGAF	
Cc1cc(Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c2ccccc2n1	1649348	HKPYHWIELLOOGJ-UHFFFAOYSA-N	524.554	3.180	0	1	KGAF	
CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	4182753	SASCGSVCGVUQSN-SXOMAYOGSA-N	651.830	3.356	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(=O)O)cc4)cc3)nc2n(CCC)c1=O	13806296	TVQXEDLVTCLFMN-UHFFFAOYSA-N	505.531	3.089	0	1	KGAF	
COc1cc(OC)cc(C(=O)N[C@@H]2[C@H](Cn3cnc4c(NCc5ccccc5Sc5ccccc5CO)ncnc43)O[C@@H](CO)[C@@H]2O)c1	26185058	NZMCMSLOBGCYBD-RGZACIQSSA-N	672.764	3.018	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@H](F)[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1	27105212	JRKSFILQPNGPCC-RODMLNNLSA-N	588.721	3.452	0	1	KGAF	
CO[C@H]1[C@H](OC(=O)c2nc[nH]c2C)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C	29396474	DEYGWLUFPIVBEH-OAWVOVMNSA-N	593.589	3.206	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)NCCCc1ccccc1	34802579	DYQLFOSXHUWNAY-IHAOOPRISA-N	649.877	3.067	0	1	KGAF	
COc1ncc([C@H]2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cn1	43170802	DQACSDIFXYEAFK-DRUWVYPFSA-N	552.595	3.027	0	1	KGAF	
C[C@H]1c2ccccc2CN(C(=O)[C@H](N)Cc2ccc(O)cc2)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	49765393	FHYMFNMJTKMYQF-POQXQQSESA-N	648.760	3.316	0	1	KGAF	
COc1c(N2CCC[C@H](N(C)CCN3C(=O)C(=O)c4ccccc43)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	58598958	SBOSKNYPGKQOHU-SFHVURJKSA-N	562.598	3.312	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)cc2F)C(=O)O1)S(=O)(=O)c1ccc(CO)cc1	64446811	KXAKQGQZBFRDFK-MKYKQAKUSA-N	631.698	3.218	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95541770	YCORHQFIUPALIG-IOIMNQGESA-N	776.980	3.439	0	1	KGAF	
Cc1ccc(CCC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)cc1	95542933	VYYATNLXPUPPID-YUYNGSOASA-N	839.991	3.489	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95819312	MTFDVIIDZKMIIW-KRXBEKAOSA-N	629.692	3.205	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95833179	XCPQPKOGNKSDIP-UTAZYMRLSA-N	519.646	3.333	0	1	KGAF	
CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95899015	WFGAJOALFFTPKS-PNLZDCPESA-N	553.530	3.337	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](COC(=O)N4O[C@@H]5C=C[C@@H]4C5)OC3=O)cc2F)CC1	101956384	GOOFDEMQRQLXAG-GUDVDZBRSA-N	518.542	3.289	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C	104340288	ZPMURLOGCDWWGT-LZYPDUGYSA-N	546.709	3.156	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4ccc(Br)cc4)C3)nc(NC[C@@H](C)O)c2cc1OC	105130167	UTNNENVQEBHNNY-PBHICJAKSA-N	530.423	3.211	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc(F)cc(C#N)c3)CC2)C1	118806183	WQNFTZOVCTXIKW-UHFFFAOYSA-N	509.549	3.062	0	1	KGAF	
Cn1cc(-c2cc(OCC(=O)N3CCC(CO)CC3)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1	144850640	QYRXEPKXMAXGSK-RUZDIDTESA-N	501.505	3.475	0	1	KGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2cc(-c3nnn[nH]3)ccc12	148305038	LFRPVUKZMOAYAL-CNDZOEFASA-N	535.967	3.122	0	1	KGAF	
COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccc(C=O)cc4OC)nn3)cc1)CC2	169340299	MHBKBGQWQNUPEA-UHFFFAOYSA-N	564.620	3.432	0	1	KGAF	
C[C@H](C=O)C[C@H](CN1CCOCC1)N[C@H](C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12	200209034	ICXYXFXIBNFMOF-HCYUJWNOSA-N	541.048	3.393	0	1	KGAF	
N#Cc1ccc(COc2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1F	205412818	LWGPKVXXVDWZFF-KCWPFWIISA-N	565.646	3.322	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccncc2)C(=O)NCc2ccc(CN)cc2)cc1	206143797	MGPOPQVVNMABOI-IOWSJCHKSA-N	579.701	3.324	0	1	KGAF	
Cc1cc(=O)c2c(o1)-c1c(c3c(c(O)c1C(=O)O)O[C@@]1(C)Cc4oc5cc(O)cc(C(=O)O)c5c(=O)c4[C@@H]3O1)OC2	238736152	KFOINXYCERMCMC-CUBQBAPOSA-N	562.439	3.192	0	1	KGAF	
COc1ccc2cc1/C=C\NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@@H](CCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)N(C)C)O2	238777639	RYFPVYTYFSWGBK-VEUIFPMRSA-N	587.721	3.329	0	1	KGAF	
CO[C@H](c1ccccc1)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@H]([C@H](O)c2c[nH]c3ccccc23)NC(=O)[C@H]([C@H](C)C=C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O	255280357	XGABDNSUMSTTJN-CNQKVMRZSA-N	959.199	3.023	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O[C@@H](OCC(=O)O)[C@@H](O)C(=O)O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	257394704	CGACRJSIKAAWCW-DYGNRWFXSA-N	810.931	3.020	0	1	KGAF	endogenous,in-man
CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1cccc2ccccc12	584905429	PVYXXOWWWHYLGR-CUNXSJBXSA-N	530.669	3.337	0	1	KGAF	in-vitro
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(I)cc2[nH]1	586934398	AGESDQWESYVFMF-HNNXBMFYSA-N	553.831	3.275	0	1	KGAF	
CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1	586947784	AAIKJVJWUUHEPP-UHFFFAOYSA-N	609.705	3.197	0	1	KGAF	
COc1ccc(C=O)cc1COc1cccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587305480	FFPWXIPRERWYKA-QPBKTWBUSA-N	686.666	3.037	0	1	KGAF	
CC(C)=CCC[C@@H](C)C[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310790	LUHPNKGJJNFMPR-VJDTYURDSA-N	570.635	3.037	0	1	KGAF	
CC/C=C/CCCCC[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312996	SHYPAKBAZZGCDT-AHVQFRHESA-N	570.635	3.181	0	1	KGAF	
COc1ccc2c(c1)OC(c1ccccc1)=C[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313071	FHIWFKSDKZEKTF-ITMWZBJBSA-N	668.651	3.234	0	1	KGAF	
C[C@@]1(c2cc3sccc3s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587319250	MCUVPJOIOQMIJN-MXWZEUQMSA-N	598.651	3.088	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587840361	KMSQHMFZUKZTSX-CMJOXMDJSA-N	541.439	3.252	0	1	KGAF	
O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)Nc1ccccc1	653724728	DSGJXYDIIYIOSZ-AUBKUYCASA-N	566.658	3.036	0	1	KGAF	
COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12	962698210	GHLVUYXMABHSPC-URZJWIJPSA-N	504.477	3.459	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962924832	HEQMYAXYBGYKNY-HBRWQXLPSA-N	850.974	3.320	0	1	KGAF	
CCOC(=O)C[C@@H](C(=O)c1ccc(C)cc1)[C@@]1(c2ccc(C)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963200612	FJKJXUABDTVQTK-PQIJVNIJSA-N	554.647	3.480	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2[C@@H]3CO[C@@H]4OC[C@H]2C[C@@H]43)cc1	1772617759	JVINLJIUYCLBEU-JBQMQJJESA-N	588.723	3.048	0	1	KGAF	
C[C@@H](CNC(=O)CCCC(=O)O[C@H]1Cc2cc3c(cc2[C@@H]2[C@H]1c1ccc4c(c1CN2C)OCO4)OCO3)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	1911576312	LMCCJLLSEIGNLL-CJLJYUCKSA-N	748.767	3.090	0	1	KGAF	
CC(C)[C@H](C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)COS(=O)(=O)O	2356532150	HEDBGULTWDCYDV-WQWGNBQJSA-N	544.751	3.347	0	1	KGAF	
CCCCCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](O)[C@@H]2C(C)=C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C	2356539533	RHQDEEDZJCZIOP-VQGCTSKSSA-N	564.672	3.318	0	1	KGAF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](OC(C)=O)[C@@H]3O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@@H]4[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)C1(C)C	2356679383	RVLZXAPHPWBNFL-KSVQUEFRSA-N	738.956	3.242	0	1	KGAF	
O=C(O)[C@@H]1[C@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(CC2=NCN=C2)c1	2356824811	GZBCURZTNDFENI-AEKGXQKKSA-N	755.821	3.191	0	1	KGAF	
O=C1N[C@H](Cc2c[nH]c3c([C@]45C[C@@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)cccc23)C(=O)N[C@@H]1Cc1ccccc1	257381681	AWMBNXCUMNOLQI-CHADCVEMSA-N	664.766	3.316	0	3	KGAF	
CC(C)C[C@H](N[C@@H](CCc1ccccc1)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	3795596	BGHPOLZHWXBMGO-KMDXXIMOSA-N	515.547	3.421	0	1	KGAF	
CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)NOCc2ccccc2)CC1	14881206	PPIYQXGSPPWVLJ-CONSDPRKSA-N	621.804	3.114	0	1	KGAF	in-vivo
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(OC)cc1)C(C)(C)C	14946338	VMXVHXSZACZJHA-OYUWMTPXSA-N	605.754	3.419	0	1	KGAF	
COc1ccc(C[C@@H](NC(=O)[C@H]2C[C@@H](O)CN2C(=O)c2cn(C)c3ccccc23)C(=O)N(C)Cc2ccccc2)cc1	26188210	ZSJLPRUEBXAPSV-UFOWSGCLSA-N	568.674	3.148	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)O[P@](=O)(O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1	26491754	VWCUANLUSQBJLX-KZKYLIHBSA-N	605.625	3.281	0	1	KGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2n1	28817460	LBVQZFBEZIDMPN-CQSZACIVSA-N	504.547	3.295	0	1	KGAF	
CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](C(=O)O)c2c[nH]c3ccccc23)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	49650038	GAMJGDOTHYYIAO-GMCHKSTQSA-N	713.744	3.454	0	1	KGAF	
O=C(Cn1c(-c2cnc3ccccc3c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1	66077974	OMDNPWZIEXQMDB-UHFFFAOYSA-N	527.625	3.239	0	1	KGAF	
O=C([C@@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O)N1CCOCC1	71319204	RTIQKIJXOOXZKV-VWLOTQADSA-N	539.632	3.410	0	1	KGAF	
COc1ccccc1COCCCOc1ncc(N2C(=O)CNC[C@@H]2C(=O)N(Cc2cc(CC(=O)NC3CC3)ccc2Cl)C2CC2)cn1	82155114	DMCSJFCPAITRAA-SSEXGKCCSA-N	677.202	3.441	0	1	KGAF	
CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	82180655	JDVQWCCVFVVBMJ-FCHUYYIVSA-N	500.640	3.290	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC	82236744	CHZZXOIXXDTNHL-IMRHEYAYSA-N	507.075	3.402	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95835257	VFSMYMRASGBKJL-WHSLLNHNSA-N	530.626	3.205	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95846740	HCWMKQYEAWMZMO-STTRJGPESA-N	563.655	3.031	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	95848768	YSCQCTGAZBLHQU-FUMQJTLXSA-N	555.632	3.329	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95854931	IGAPQDCTLSQDIE-DVHCVUMVSA-N	556.660	3.374	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95862506	ZRKVOTAGVGLVGH-GTNJKRJXSA-N	617.746	3.037	0	1	KGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NCC4CC4)O[C@@H]2CO3)cc1	95892864	IGRBOWQNYYEHHT-GZGNHOFSSA-N	507.587	3.244	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCC[C@H]3N(Cc3ccc(Cl)cc3)C1=O)N2	100425450	AKUPKUSPTUSPRT-SJLPKXTDSA-N	551.046	3.247	0	1	KGAF	
COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1	104290690	CLFPCHNYWGZFFL-ILBGXUMGSA-N	501.027	3.203	0	1	KGAF	
COCCOCCOCC(=O)NCC1CCN(c2nc(NCCc3ccc(OC)cc3)c3cc(OC)c(OC)cc3n2)CC1	105134857	HUSUVWUXGRWZGM-UHFFFAOYSA-N	611.740	3.322	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O	143475997	BVFLIUGCQWUBKI-RARPGBJESA-N	574.623	3.164	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@](C)(CCCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCC1	150521509	FASHBEYWMWPUMG-XCJGHBKGSA-N	912.054	3.167	0	1	KGAF	
C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)C1	150611451	QMYRWKWZINECMT-PLTBGDKISA-N	641.547	3.320	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2CCCCO2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	169318780	XIVUGOWDJWBGHM-WWNQAXQASA-N	673.885	3.065	0	1	KGAF	
CC[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](C)CO2)C[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621677	KGYZXPBLSHLNAJ-HGCUFRLOSA-N	610.829	3.369	0	1	KGAF	
CO[C@H]1C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C=C4[C@](C)(CC5=CC(=O)OC5)C[C@@H](OC(C)=O)[C@H]([C@@]2(C)[C@@H]1O)[C@]43C	197208029	GQFUYDYKNXQVHG-WPFTZHJRSA-N	502.604	3.118	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3[C@H](C)C3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(OCc3ncccn3)cc12	210840900	JCKWSCOGPWSJDQ-XYFBZNMDSA-N	571.465	3.153	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)[C@@]45C[C@H]6C[C@H](O)C[C@@H](C4)N65)cn3)nc2n1C1CCCC1	261123571	JXCBYPLGNXTQRX-RKLGSZIYSA-N	515.618	3.310	0	1	KGAF	
COc1cc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@H]3O)[nH]c2cn1	586910460	PATVAGVMVKQADG-MEPNYTPBSA-N	567.683	3.364	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2nc(Br)c[nH]c-2n1	587180282	GWYJBTXRZMYYJA-MRVPVSSYSA-N	585.969	3.224	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(Br)=COc4ccc(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284743	DDYXZXITNQXJPN-BVNWBABPSA-N	675.868	3.074	0	1	KGAF	
COc1ccccc1-c1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587305218	DBRDYUSWHFCMJT-RDZCSRKXSA-N	628.630	3.313	0	1	KGAF	
COC(=O)c1ccc(OCCOc2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587310387	XMBQRQRCONTVNS-NKMSFPHESA-N	730.719	3.056	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)c1ccc(C(C)C)o1	961949937	LSGKCRKBORRRQS-NDIVSWGXSA-N	503.599	3.358	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)c1cc(NC(=O)c2ccccc2)c(=O)oc1C	962042414	IFZXCCRABKEQQJ-ADXNAEDLSA-N	622.678	3.156	0	1	KGAF	
CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4[C@H]5CC[C@H]4COC5)ccc3C(F)(F)F)cnc2N)CC1	1772592485	TUIMWIXUUASFOT-IRXDYDNUSA-N	583.619	3.472	0	1	KGAF	
CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cl)ccc1O	1772597331	DYWYFYRRTIOWMR-XWGVYQGASA-N	532.081	3.441	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C1CCCCC1)[C@@H](O)CC(=O)NCCc1ccccc1	1857536813	ILOMXBBRGJRDEP-SUGCFTRWSA-N	707.917	3.251	0	1	KGAF	
CN(C)c1ccc(C(=O)N2CCc3ccc(C(=O)NC[C@@H](O)CN4CCc5ccccc5C4)cc3C2)cc1	1857539186	LUNKLDKBYYSMBI-GDLZYMKVSA-N	512.654	3.100	0	1	KGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H]3CCN(Cc4nnc(O)n4C)C3)[nH]c3ccc(Cl)cc23)c1	1857615337	AOEKGWXQQWREFW-QGZVFWFLSA-N	543.049	3.109	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O	1857637020	LLIDYJYKAGLBBJ-BWYLNIMESA-N	652.881	3.074	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)NC(C)(C)CC(=O)Nc1c[nH]cc(C(=O)O)c1=N	1911572111	MOQTVBYXEBRVQW-DPSWKAHMSA-N	604.749	3.420	0	1	KGAF	
COc1cc(C[C@H](Cc2cc[nH]c2)[C@H](O)CC(=O)CCc2ccc(O)c(OCNC[C@H](C)O)c2)ccc1O	2356290823	CGPRRFVSSVFWFE-AVHWCYKHSA-N	526.630	3.096	0	1	KGAF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C[C@@H](c2cc(=N)[nH]cc2CC(=O)N2CCC2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356292607	IAZGXGOASOYQLF-RFQWPUQQSA-N	585.657	3.423	0	1	KGAF	
CC(C)=CCc1cc(C(=O)OC[C@@H]2CCN3CCC[C@H]23)cc(CC=C(C)C)c1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	2356409259	DAFPNYIDCGNPKO-CJRFEUJXSA-N	529.674	3.163	0	1	KGAF	
CC(C)[C@@H](O)CC[C@H](C)[C@@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356608794	HYOCMBNXSGMCAY-KSMFDGEESA-N	532.740	3.323	0	1	KGAF	
COC(=O)[C@@H](NC(=O)CCCNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C	2356687475	RLAATJLKZLDHKY-DFHRPNOPSA-N	583.682	3.369	0	1	KGAF	
CC=CC=C[C@@H]1O[C@](O)([C@H](CO[C@@H]2C[C@H](OC)[C@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](C)O2)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)[C@H](O)[C@@H](O)C1(C)C	2356698324	REFUJNWZICDHTR-MVYFGCOFSA-N	964.156	3.174	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(CC3=CCNC(N)=C3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@H](NCC)C=C1	2356828071	IRXVZPYYMYGFIV-IASKONRUSA-N	618.731	3.194	0	1	KGAF	
Nc1ccc([C@H](O)[C@H](CO)Oc2ccc(-c3cc(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@@]6(O)[C@H]([C@H]7CNCN7)C(Cc7ccccc7)=C[C@@]5(O)[C@H]6O)cc4o3)cc2)[nH]1	2356874349	YVIPVCKHCHKZAF-KIBOXXPVSA-N	975.017	3.432	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cccc(C)c3NC(=O)[C@H]2Cc2ccccc2)cc1	786810	GPOFZQVKYXHCAS-PXJZQJOASA-N	556.663	3.199	0	1	KGAF	
CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	789383	NWGFXUPRYOMOGQ-VWLOTQADSA-N	571.788	3.094	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC	4056027	ZCPDWUHRHRFREW-XJABCFGWSA-N	501.967	3.195	0	1	KGAF	
CC(=O)N1CSC[C@@H]1C(=O)N/C(=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O	13488057	CPWXAEABNBAWBW-UMNNMYMZSA-N	509.371	3.104	0	1	KGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1ccc2c(c1)OCO2	26734296	RWBOWRDCKZVMOU-OFNKIYASSA-N	544.564	3.422	0	1	KGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2COC(=O)COc1ccc(OC)cc1	27207234	MBIJVQHWSNLMPK-PMERELPUSA-N	542.544	3.210	0	1	KGAF	
COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccncc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1	27551932	WAOBZFOUOIFBPS-GDWLNVSCSA-N	673.815	3.379	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N[C@@H](C(=O)OC)c4ccccc4)cc3)cc2n(CCC)c1=O	28567493	PHXQVZQTFURMLL-RUZDIDTESA-N	532.597	3.388	0	1	KGAF	
CNCC(=O)N1CCN(n2c([C@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1	28705699	ODEKPPNWYDCOPE-NRFANRHFSA-N	617.682	3.352	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	28771534	APGQPPIXNOCMOK-SVBPBHIXSA-N	582.698	3.470	0	1	KGAF	in-vitro
O=C(O)C(=O)Nc1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1C(=O)O	29052340	HEBIQJMSTYNAEQ-UHFFFAOYSA-N	552.590	3.318	0	1	KGAF	
CCCO[C@@H]1CN(S(=O)(=O)C2CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2	44388402	VAHQCHZRDLBPIQ-XMMPIXPASA-N	547.766	3.163	0	1	KGAF	
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	72158223	IKMYHRZEPWIULH-RJCRVIPSSA-N	628.542	3.377	0	1	KGAF	
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(CO)ccn23)n1	72179543	PZENQMNWRNEQGA-UHFFFAOYSA-N	507.982	3.358	0	1	KGAF	
Cc1ncsc1CCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2	82209295	MHUZUYMXHHQUPM-HXUWFJFHSA-N	503.584	3.343	0	1	KGAF	
C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82220466	KDQGAIHIQPDSOM-QGUKFAFCSA-N	539.673	3.284	0	1	KGAF	
CO[C@@H]1O[C@@]2(O)[C@H](OC(C)=O)CO[C@H]3O[C@H]4[C@@H](C1=CC[C@@H]1C5=C(C(C)C)CC[C@]5(C)CC[C@@]41C)[C@]32O	85554353	YOIRZGLRYKSCLR-XIOJRACSSA-N	504.620	3.211	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95541645	HISBBQBOZDPJJS-WEWKIWSXSA-N	823.948	3.261	0	1	KGAF	
Cc1ccccc1NC(=O)NCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95541830	IPCYTZBCFJQCQL-PSWJWLENSA-N	812.925	3.171	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95605983	GDWNAJGFHLZQOE-LHKLXQBJSA-N	812.018	3.091	0	1	KGAF	
O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1	95677466	IBEFNTNFDPOULD-RYGJVYDSSA-N	505.395	3.026	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1	95710325	MEAWCKNWCJEHCM-XMERXJNXSA-N	526.659	3.053	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95823376	SFUGSXPFEQWGAS-DTTPJGKXSA-N	721.899	3.346	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95825293	WRYDICZJHGTFEJ-ANSQWYIGSA-N	569.659	3.258	0	1	KGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104335546	XPOAYFJYWURGJW-NSOVKSMOSA-N	593.725	3.019	0	1	KGAF	
O=C(NCCCC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCOCCN1CCNCC1)OCc1ccccc1	104964377	KFAWTTPKKFFGSK-XMMPIXPASA-N	613.737	3.063	0	1	KGAF	
CNCC(=O)N1CCN(c2ccc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2)CC1	118699599	JAUJVYJJAJZXPD-UHFFFAOYSA-N	506.998	3.065	0	1	KGAF	
C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1	169355690	GGQZATUPSKWRKH-HFNNSVHRSA-N	510.606	3.108	0	1	KGAF	
O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4cncnc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1	254076533	IQOVNKMHCGJTLQ-QONNDPFASA-N	568.600	3.308	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C3=CCCC3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	255264333	SEQQRQXLEYVBFC-UJGSAUHESA-N	755.987	3.371	0	1	KGAF	
COc1cncc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12	586906163	CJJNFJQNDLLADP-XYMKLEGLSA-N	567.683	3.364	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(CCO)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586910694	PNLROJUMTQOADK-QBBDZLDESA-N	580.722	3.495	0	1	KGAF	
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C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O	2356408397	DVTUBVYKYQYNDH-YQYYFSNHSA-N	728.884	3.116	0	1	KGAF	
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CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H](O[C@H]3O[C@H](CO)[C@H](OC(C)=O)[C@@H](O)[C@@H]3O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@@H]4[C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)C1(C)C	2356556783	ORSAQZNKGQGVFO-AQIOXRFESA-N	738.956	3.242	0	1	KGAF	
CC=CC=C[C@@H]1O[C@](O)([C@H](C)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)[C@H](O)[C@@H](O)C1(C)C	2356641141	FINYNECBRYBQJR-TYQBTHEVSA-N	659.817	3.132	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C	2356661841	RZPGHGRAYXXUEA-WKAQUBQDSA-N	520.674	3.037	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@H]([C@H](C)CC)N(C)C)[C@@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356669917	SHBIMKKIABDMOU-ALTZQOLOSA-N	627.827	3.182	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C	2356768348	OKWFLKIFQAURIN-VIYJWPFNSA-N	651.808	3.225	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=O)[C@H](OC)[C@H](O[C@@H]2C[C@H]3C[C@H](C)C=CC=CC[C@H]4O[C@@H](C[C@@H]4C)[C@H](O)C[C@H]4OC(=O)[C@](O)([C@H]4O)[C@H](OC(=O)CCC)C[C@@H](C2)O3)O[C@H]1C	2356793233	KIWWVCGNBUPTFW-RACQLTBKSA-N	794.932	3.166	0	1	KGAF	
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CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	789520	GRISERGMSZFRIY-RPWUZVMVSA-N	569.772	3.430	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@]1(C)C(=O)Nc2ccccc21	14946407	TVXXCEMEGNEGDU-BQHYLKNRSA-N	537.657	3.272	0	1	KGAF	
CN(c1cc(Cc2ccccc2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)S(C)(=O)=O	14960396	BWNOBGAXCWKDGO-WUFINQPMSA-N	521.683	3.127	0	1	KGAF	
CNC(=O)N(CCc1ccccc1)C[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(OC)cc1	27189021	ZTDULYCPOINYCL-QHCPKHFHSA-N	503.665	3.121	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN1CCN(C)CC1)Cc1ccccc1	27524803	KTDCZDMACFVQCY-ZHODSEKVSA-N	727.029	3.348	0	1	KGAF	
CC(C)CCn1cc(-c2ccccc2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O	29053743	KVPKDKYQNKXTNZ-UHFFFAOYSA-N	530.628	3.200	0	1	KGAF	
CS(=O)(=O)c1ccc(C[C@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)cc1	29133137	QIIUVDKEXPAARX-HHHXNRCGSA-N	565.132	3.487	0	1	KGAF	
C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C	49889119	FINYNECBRYBQJR-JLVADAEWSA-N	659.817	3.132	0	1	KGAF	
COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82085068	PFVHVDRFLVAVFM-IBGZPJMESA-N	509.515	3.438	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)c3cc(OC)c4ccccc4n3)nc(NC[C@H](C)O)c2cc1OC	82118680	OOAUVFIHPDDZMD-INIZCTEOSA-N	520.590	3.229	0	1	KGAF	
CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(Cl)cc1)CC3	82201009	JMSNACSEAIADHA-IBGZPJMESA-N	526.037	3.385	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)c3ccco3)C2)c1	82214326	QOCDJKVZJLZBBC-PKTZIBPZSA-N	508.571	3.464	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(C(=N)N)CC1)C(=O)NCc1ccccc1	87520354	VJXRYBAVTCIODQ-BQYLNSIHSA-N	756.993	3.497	0	1	KGAF	in-vitro
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809453	UNUBRXYGYPBDEV-LFQYBHLRSA-N	689.839	3.336	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(C)(=O)=O	95820914	LHLWPEAHDOKXME-WBJWTPEXSA-N	643.800	3.313	0	1	KGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1	95891985	QLGZFZUBHHPYSN-XKCSPQBFSA-N	515.632	3.093	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@H]2CO)cc1	95905968	JWVVFDDRMVPVTB-NDXORKPFSA-N	501.432	3.195	0	1	KGAF	
O=C(CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(Cc2cccc(I)c2)S1(=O)=O)Nc1nccs1	96126699	KVNMMQYWUYFLTJ-KFADFNFCSA-N	750.637	3.366	0	1	KGAF	
Cc1ccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2CCN2CCOCC2)cc1	105223275	GIEUMKITEBLXPD-SZPZYZBQSA-N	518.662	3.442	0	1	KGAF	
NCCOCCOCCOCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2	150553721	UDGWKAUBGPXUNT-BHVANESWSA-N	899.983	3.441	0	1	KGAF	
CN(CC1=Nc2c(N)nc(N)nc2N(Cc2cccc3ccccc23)C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	169337768	GOSZVQOYLQTNJQ-DEOSSOPVSA-N	596.648	3.071	0	1	KGAF	
CC(C)C[C@@H](NC(=O)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	169713576	MRSMUOFUWSAJTO-HSWMAJPMSA-N	845.055	3.133	0	1	KGAF	
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@@H](C)C(=O)N2C	209801626	DYQPKOGFUIEBMS-KRWDZBQOSA-N	507.639	3.167	0	1	KGAF	
C[C@H]1[C@@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O[C@@H]7O[C@@H](COC(=O)Nc8ccccc8F)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2	299846285	NHHYVMFOPIGKEZ-MSOPNQNHSA-N	892.024	3.017	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(C(F)(F)F)ncc4[nH]3)cccc12	586935598	LZGZWAAZXMEAOV-MRXNPFEDSA-N	548.595	3.479	0	1	KGAF	
Nc1nccc2nc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12	587223029	LSSJWBWHNXESEP-RRPNLBNLSA-N	591.672	3.422	0	1	KGAF	
C[C@]1([C@H]2C[C@@H]2c2ccccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283613	DITRLDDVQJCSDX-MHHQCAHCSA-N	611.043	3.112	0	1	KGAF	
Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291320	ZBUSCFRKHBQWCZ-XBAMPFPCSA-N	700.619	3.490	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Br)cc(I)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587294505	TWVOFQILSMIILY-ABPSVTMWSA-N	727.298	3.004	0	1	KGAF	
C[C@]1(c2cccc3ccsc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318725	JWTOYXDOPGAQKI-QLMPGFIUSA-N	592.622	3.026	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c1=O)O2	587395818	UIMADPMORYLRIG-VWLOTQADSA-N	539.592	3.343	0	1	KGAF	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@@]2(C)[C@@]12CO2	587610948	RKPCYEKZESVCSO-UABHMVRKSA-N	592.641	3.296	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@]23F)N1	587720137	RVZUBPMWRDDOSB-FVNIVHHGSA-N	608.520	3.383	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587840366	KMSQHMFZUKZTSX-NPMXOYFQSA-N	541.439	3.252	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1ccc(OCc2c(C(=O)O)noc2C)cc1	961949105	IPLUXYLRJAUDTK-TWLDFKIOSA-N	612.639	3.041	0	1	KGAF	
CCOC(=O)[C@@H](OC(=O)c1cnn(C)c1)[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963731314	OTAMOGVAHSBJIE-DLFZDVPBSA-N	588.617	3.190	0	1	KGAF	
COc1ccccc1S(=O)(=O)N1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@H](N(C)C(=O)/C=C/c2ccoc2)CC[C@@]3(O)[C@H]1C5	1772570997	UMDCQXNCLYERQF-AVQDDVQZSA-N	606.697	3.380	0	1	KGAF	
CCO[P@@]1(=O)NC(C2=C(O)[C@H](C(C)(C)C)N(Cc3cncs3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21	1772619561	REUWXXNMWHPIPK-TYFQNXAESA-N	553.603	3.272	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C1=O	1772656873	DCCDKFSIGJHIIF-CUXDRXKNSA-N	550.744	3.343	0	1	KGAF	
CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccc(F)cc3CC[C@H]2C2CC2)C1=O	1857573389	QULMQLITKMCMAK-NEKDWFFYSA-N	520.561	3.451	0	1	KGAF	
C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2[C@@H](CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)[N@]2CCO	1857605434	NYZHXWITYIYXQL-PDFCJQTBSA-N	536.735	3.365	0	1	KGAF	
CCCCS(=O)(=O)Nc1cc(-c2ccc3c(c2)N(CCCn2ccccc2=O)C(=O)CO3)cnc1OC	1857767121	AHTCXGYECVWAPY-UHFFFAOYSA-N	526.615	3.276	0	1	KGAF	
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](OC(=O)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	2356369710	YTJWCVAKZWQSRJ-AFKNXABDSA-N	664.833	3.258	0	1	KGAF	
COC(=O)C1=C[C@H]2[C@H]3CC=C[C@@H]([C@@H]1CC(=O)O)[C@H]2O[C@@]12O[C@@](CC[C@@H]1O)(COCCC3)[C@@]13OC(CCCO)=c4[nH]c([C@H](C)C5CCCCC5)cc4=C1CC[C@@]2(O)[C@H]3O	2356778593	YVZKDHKVWZSGJY-FQKHIDPFSA-N	807.978	3.213	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC1CCCCC1)[C@H](C)CN([C@H](C)CO)C2=O	61947876	MOXJBOSJTSRSCY-DNVFCKCGSA-N	517.671	3.411	0	3	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	756161	ICQXOJDBELXGIV-ZDJNHPEVSA-N	520.674	3.254	0	1	KGAF	
CCCc1nc(CN2CCN(C(=O)C3CC3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	26379734	UADQBWZVELTJTR-UHFFFAOYSA-N	554.655	3.483	0	1	KGAF	
CCCC[C@@H](CC)CNC(=O)C[C@H](NC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)O	27083185	VLPCGCZDGREOFJ-CYRJMILMSA-N	684.724	3.137	0	1	KGAF	
CCOC(=O)CNC(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	27204313	OSGXZWMEZWWPQX-FQLXRVMXSA-N	647.176	3.115	0	1	KGAF	
CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)c2ccc3c(c2)OCO3)o1	28263115	LPMFMAXZBCKJDY-QHCPKHFHSA-N	576.585	3.093	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(S(=O)(=O)Cc5ccccc5)s4)CC3)cc21	28528346	QOZGYBFEIOHQSF-UHFFFAOYSA-N	557.629	3.011	0	1	KGAF	
NCC1CCN(C(=O)NCC2CCN(C(=O)OCc3ccc(COC(=O)N4CCC(CNC(=O)N5CCC(CN)CC5)CC4)cc3)CC2)CC1	29392342	YYHDIRDOEUMGPH-UHFFFAOYSA-N	698.910	3.144	0	1	KGAF	
COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1	29472324	YMKHQZNQLGFISY-SANMLTNESA-N	614.646	3.411	0	1	KGAF	
COCCOc1ccc(F)c(F)c1COc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1	43152964	VBCUMMKWZIJEND-UHFFFAOYSA-N	522.457	3.460	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H]1NC(=O)[C@H]2C3CCC(CC3)N2C1=O	49637740	UVQRCXCXWPXVHU-QCLVUMJHSA-N	688.829	3.239	0	1	KGAF	
Nc1cccc(Nc2nc(NCCO)nc(Nc3cccc(Nc4nc(NCCO)nc(Nc5cccc(N)c5)n4)c3)n2)c1	49694632	QVQYBHVDDOCMMG-UHFFFAOYSA-N	596.660	3.004	0	1	KGAF	
CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(F)cc2F)CC1	73142195	XBOLBRFOJAJVLG-HSZRJFAPSA-N	510.541	3.241	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H]2C(=O)OCCN)cs1	82073197	SKAKDCPRBJEDOH-NRFANRHFSA-N	523.615	3.306	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(=O)(=O)c3sc(NC(C)=O)nc3C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	82182052	KIMKHWDDLIMYNQ-QQJYNPJZSA-N	631.685	3.119	0	1	KGAF	
CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(N)c(F)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1	84671667	FRLIEUWMBZBXOZ-UHFFFAOYSA-N	563.602	3.063	0	1	KGAF	
COc1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1	95606287	KIKLUNVCYSNJTN-BBACVFHCSA-N	842.951	3.261	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95837037	ZAXVHRFKUROQEE-XJGOYTCSSA-N	631.773	3.345	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1	95901494	SGAJFFANPLXWDT-WUHHYYHUSA-N	518.607	3.460	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1	95901505	FJJBSMMGLKBUIQ-ISSPKVJFSA-N	503.555	3.043	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)N1CCCC1)C(=O)c1nc2ccccc2o1	96908169	HTGFHWCBVMGVCC-SJBKTWHCSA-N	538.626	3.038	0	1	KGAF	
CN(C)c1cccc([C@]2(O)CC[C@@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1	101441492	DUXDQMNXPCZQLV-HNACLESGSA-N	518.580	3.132	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	104350477	LBRMCDGZZIOXHT-UKDVSSAZSA-N	558.770	3.314	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	104497815	FINFDPDQNLHAAA-OXCFDMGDSA-N	539.673	3.055	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccc5[nH]nnc5c4)CC3)nc(NCc3cccs3)c2cc1OC	105127651	JJNOSAXTEDCBOL-UHFFFAOYSA-N	573.683	3.144	0	1	KGAF	
CC(C)(C)CCN1CCC[C@@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1	112940601	UNFMZIRHCUDZDZ-LJQANCHMSA-N	500.665	3.383	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCOP(=O)(O)O)C(C)C)C(=O)NCc1ccccn1	150540118	JNZVHVKLIVQYNX-YDMLHDFFSA-N	996.157	3.184	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@H]1C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)N[C@H](C(=O)OCc4ccccc4)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	253638529	LTIJPATVQGKHFO-IXIMCGOFSA-N	927.013	3.412	0	1	KGAF	
O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4cnccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1	261076014	AYMVUOQELHPZJV-LXWOLXCRSA-N	568.600	3.308	0	1	KGAF	
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CNC(=O)/C=C/c7ccccc7)[C@@H](O[C@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	299806088	DNAFRLCARBKFOZ-BOUDNMIGSA-N	998.217	3.079	0	1	KGAF	
COc1ccc(/C=C/C(=O)NCc2cn([C@]3(C(C)C)Oc4cc5oc(=O)ccc5cc4C3=O)nn2)c(OC)c1	473088671	PGNWOCHYLYRZOD-ZKCYFKEXSA-N	530.537	3.315	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccnc(Br)c4[nH]3)cccc12	586936640	QEGDNSXHNQPVGH-QGZVFWFLSA-N	559.494	3.222	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(Cl)cccc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283092	QWFVMQXRKHXJMH-UFIAHDHXSA-N	635.847	3.053	0	1	KGAF	
CN(C)/C=C\[C@@]1(c2ccc(Cl)c(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283748	DRSRMZDFCGNQCN-CPLSRVDPSA-N	660.503	3.174	0	1	KGAF	
Nc1ccccc1[C@]1(c2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287111	WGMJKIPMBVSBRV-WVTCYKEDSA-N	648.064	3.075	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@H](c4ccccc4)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313236	UKCBXDHYNPTFJY-XKEORLRISA-N	624.642	3.327	0	1	KGAF	
Cc1coc2c1[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)c1c-2ccc2c1CCC[C@]2(C)CO	587317324	UZWJYDFWMVFBSD-QXQPQGOCSA-N	726.731	3.142	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2nc4cc(Br)ccc4s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317569	CLOOIWIYKVLPLW-SYCDHDTOSA-N	658.479	3.009	0	1	KGAF	
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	888075846	WDJUZGPOPHTGOT-DTLXFLGHSA-N	764.950	3.247	0	1	KGAF	
CC(C)c1nn(C)c2c1[C@@](C)(c1ccc(C(=O)N3CCO[C@H](CNC(=O)OC(C)(C)C)C3)cc1)NCC2	962919437	PDSCYEMDQRTTMT-LYZGTLIUSA-N	511.667	3.318	0	1	KGAF	
O=C(O)[C@@H]1CCCC[C@H]1C[C@]1(c2ccc(I)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963206459	PBVXDUVKHVIIJF-GTBWEICFSA-N	588.446	3.297	0	1	KGAF	
Cc1ccc(C(=O)C[C@]2(c3cccc(Br)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c(O)c1	963224200	RJNRGQGOWNRZEO-IZVMNLJQSA-N	549.425	3.461	0	1	KGAF	
COc1ccc(-n2cc(C(=O)N[C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@H]34)OCO5)nn2)cc1	1857774360	KDKYAPPNOCAKLF-RUZQMMQPSA-N	614.611	3.436	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H]1[C@@H](C(=O)O)C=C[C@H]1c1cc[nH]c(=N)c1	2356313563	JSLCSRSBHPTWFQ-QVMIZZQRSA-N	723.820	3.092	0	1	KGAF	
CC(=O)O[C@@H]1C=C2C[C@@](C)(C(=O)[C@H](O)C3=C(C)[C@H](OC(C)=O)C[C@@H]1C3(C)C)[C@H](OC(C)=O)C[C@@H]2OC(=O)[C@@H](O)[C@@H](c1ccccc1)N(C)C	2356570958	BAMOWEPNOWRITR-FXSLOAFISA-N	683.795	3.390	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@H]2CC[C@@]34C[C@@]35CC[C@@]3(C)[C@@H]([C@H](C)CCC=C(C)CO)[C@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)O[C@H](CO)[C@H](O)[C@H]1O	2356707054	HTFXGXDOSNTRNI-CQXIJJKKSA-N	678.904	3.478	0	1	KGAF	
Cc1ccc2c(c1)[C@]1([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccccc34)C[C@@H]3C(=O)N[C@H](Cc4ccccc4)C(=O)N3[C@H]1N2	2356723472	KHGFVCRXADLUMT-WTHWHGKKSA-N	678.793	3.358	0	1	KGAF	
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C	2356794729	ICNZKSPVMAZBDY-IRJWSGMDSA-N	771.042	3.258	0	1	KGAF	
CCOC(=O)C1=CC(=C2C[C@@H](c3ccc4c(c3)=CCN=4)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCCC1)C3	2356852982	QVDRFKQQBLQHSO-NOEDYPHLSA-N	657.760	3.194	0	1	KGAF	
O=C(Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)NCCCN1CCCCCC1	4791008	PSUISEZGMOYQHG-UHFFFAOYSA-N	583.730	3.034	0	3	KGAF	
CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21	765513	NRMBXIPOAOONIZ-FPOVZHCZSA-N	502.681	3.016	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC	772163	RSBIZTVIZXSUMD-ZNLUXHQJSA-N	501.967	3.195	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(=O)N3CCC(O)CC3)ccc1O2	788136	TXOKHVFFPFPKRW-AREMUKBSSA-N	509.622	3.460	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	788184	ASISRZAPHCYJOO-LJAQVGFWSA-N	580.701	3.184	0	1	KGAF	
CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	789525	NJORNUQFNUYVJL-LOSJGSFVSA-N	538.689	3.473	0	1	KGAF	
CC(C)Oc1ccccc1N1CCN(Cc2nc3c(C(=O)N[C@H]4CN5CCC4CC5)cccc3[nH]2)CC1	13539216	OHAHRRHFJYKMIV-DEOSSOPVSA-N	502.663	3.496	0	1	KGAF	
CN1CCOc2cc(S(=O)(=O)N[C@@H](Cc3ccc([C@@H]4CC(O)=NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)ccc21	14952802	QNAGNPUNGCBSIJ-DHLKQENFSA-N	581.676	3.385	0	1	KGAF	in-vitro
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21	14977686	NSWICKVFAPQAMB-OAHLLOKOSA-N	509.550	3.234	0	1	KGAF	
CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OC[C@@H](C(=O)N(C)C)O4)c(Cl)c2)CC1	28224124	YZCNYQLRQDZAIE-LKYAVPRHSA-N	530.046	3.423	0	1	KGAF	
CC(C)C[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1	28473947	FIJHMGZJAOFINH-BDYUSTAISA-N	552.716	3.210	0	1	KGAF	
CCCCC[C@H](NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)N[C@H](CCC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1	28528921	PVQNEPRTDDNIEP-QMGVEFKFSA-N	701.862	3.295	0	1	KGAF	
COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CCCN3CCOCC3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O	28530206	BLCUBYGXRDHRPY-GRKNLSHJSA-N	648.757	3.381	0	1	KGAF	
COc1ccc(OP(=O)(COCCOn2cnc3c(N)ncnc32)Oc2ccc(OC)cc2)cc1	28768138	DMKMSTBIIJHJKT-UHFFFAOYSA-N	501.436	3.180	0	1	KGAF	
C[C@@H](N[C@@H]1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](N)Cc2ccccn2)CC1	36269837	DVKVPUUOBURZAC-GHKMQCKYSA-N	618.226	3.084	0	1	KGAF	
COCCNC(=O)C[C@@H]1c2nc(NC(=O)c3cccs3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553585	YTVAFYADYJWRSY-JPFSEIFQSA-N	507.678	3.025	0	1	KGAF	biogenic
CC(C)(c1ccc(Cl)cc1)c1nnc(Cc2cc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1	49756786	GEBAZWFFYRSICJ-MIUGBVLSSA-N	525.454	3.277	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	82199544	NDDOMQIHBHQVLI-YCSSOCCXSA-N	509.647	3.475	0	1	KGAF	
O=C(CCCC(=O)OCc1cn(CCc2ccccc2)nn1)OCc1cn(CCc2ccccc2)nn1	84712581	YDCAGKNHSIJBSC-UHFFFAOYSA-N	502.575	3.312	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(F)cc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95537884	RWORBJFJIAKQQQ-HVCYBAQMSA-N	841.938	3.400	0	1	KGAF	
CCCC[C@H](NC(=O)OC(C)(C)C)[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@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C	95544686	KRDRXJBKEGQIGV-KOJLWRFKSA-N	831.953	3.440	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(OCC(=O)O)c1	95609621	NESGNQWWRZOIPE-CPDVWBMRSA-N	836.000	3.166	0	1	KGAF	
CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)C)c3ccccc3)C[C@@](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@H]1O)C2(C)C	95611287	XRZMHULAYBYPLZ-UWVIKVKFSA-N	837.916	3.232	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(C)(=O)=O)cc2CC1=O	95782601	YVPPWHBSXPUNSW-YTZAWJCFSA-N	557.635	3.358	0	1	KGAF	
CNC(=O)c1cc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cs1	95783588	WQGKRGHXJSGAOO-DGUDUIIESA-N	661.778	3.361	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809880	KRAPSOKGWJIRJB-GVNDJSPXSA-N	609.749	3.245	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95821120	LPILWMFVJVLZEW-CUVVAGTFSA-N	637.802	3.027	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4cnccn4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95834494	YYKVEMQVZHUPPE-MPCDZSKCSA-N	562.627	3.122	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95846380	OXRZZFWFBJBVHG-HFZPWKHCSA-N	609.745	3.346	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1	95899417	CDCQWOHUAJQMFS-MUUNGVPUSA-N	526.586	3.327	0	1	KGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(=O)NC1CC(C)(C)N([O])C(C)(C)C1	102823772	KEGUOFUGUHCGFP-PMERELPUSA-N	545.616	3.177	0	1	KGAF	
CCCCOCCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1	104960639	YKNHRCQCXFKPPY-NRFANRHFSA-N	539.676	3.112	0	1	KGAF	
CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccc1CN(C)CC	115397600	LGIXQTBLMJJEIM-DEOSSOPVSA-N	510.635	3.137	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2nccc(C(F)(F)F)c2F)C1	150262014	VHKCLNFHQBHHCJ-SHMKKINVSA-N	526.575	3.371	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccco3)c3ccccc3)C(C)=C1C2(C)C	169369911	OZLOKBVNWFMQFL-MHHARFCSSA-N	843.879	3.329	0	1	KGAF	
COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(=O)NCCO)c4)nc3c2)c1	219344748	WAKJUGXHBUNUIT-UHFFFAOYSA-N	502.575	3.167	0	1	KGAF	
COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(N[C@@H]3CCCC[C@@H]3N(C)S(C)(=O)=O)n1)C(C)(C)CN2	221706178	XJWAGWFUSUTJIC-CTNGQTDRSA-N	559.737	3.383	0	1	KGAF	
CCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@@H](OC(C)=O)[C@@](O)(O3)C(C)(C)/C=C/[C@H]3C/C(=C/C(=O)OC)C[C@@H](C[C@](O)(O2)C1(C)C)O3	255202850	COKSHECSBQOSFI-ORCHHCBVSA-N	852.968	3.168	0	1	KGAF	
CC(C)C[C@@H](/C=C/CC(=O)NC1CC(C)(C)N([O])C(C)(C)C1)NC(=O)OCC[S@@](=O)CC1(C)COC1	299836383	ZNSBDNHRPBBGEX-ONZIMAHVSA-N	528.736	3.342	0	1	KGAF	
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C	299867975	YZPUIASTUNJSST-HOTGVXAUSA-N	523.434	3.494	0	1	KGAF	
CC(C)(C)c1cc(=NC(=O)Nc2ccc(-c3cn4c(C(=O)NCCN5CCOCC5)csc4n3)cc2)[nH]o1	473113090	HPGYZALSHPCTBC-UHFFFAOYSA-N	537.646	3.476	0	1	KGAF	
NS(=O)(=O)c1cccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12	587201698	BGPNQUFQPVVNQI-FQEVSTJZSA-N	508.556	3.311	0	1	KGAF	
C[C@]1(c2c[nH]c3c(Br)cccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286887	PVGDILQFHINVBJ-UGECXMDZSA-N	654.466	3.055	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCCOc1ccccc1	587307498	JVUBVFGJYPARHW-FBYUKEOBSA-N	688.682	3.104	0	1	KGAF	
O=C(O)c1ccccc1SC[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313365	HAAKLZHLABGMJS-FJEPOERDSA-N	688.707	3.282	0	1	KGAF	
CSc1ccc([C@@]2(C(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587316550	XBDBLASGMNUXSU-JQEKMVKZSA-N	610.681	3.169	0	1	KGAF	
C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCc2c([C@@H]3CO3)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)NC1=O	587627789	JSPFJQQIMMIQQS-VQCJPNFVSA-N	645.601	3.488	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)[C@@]1(COC(=O)c2c(C)cccc2C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C)C(C)C	963155237	YKJUUUONJDHMFA-ZQWONLDVSA-N	909.028	3.117	0	1	KGAF	
CN(CC1OCCO1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772628104	GWUILNCDUKSTEE-UHFFFAOYSA-N	645.067	3.396	0	1	KGAF	
O=C(CN1CCOCC1)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1	1772656166	GZIBJPXVHZDRKY-UHFFFAOYSA-N	545.934	3.001	0	1	KGAF	
O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)cccc3C2=O)C(=O)N1	1911577178	JSLQVZMJYVNDOU-MHZLTWQESA-N	542.611	3.488	0	1	KGAF	
CCC(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)CC(C)C)[C@]12C	2356372480	FUFURRIPRCIVGJ-MUOSLALISA-N	524.695	3.260	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COCC[C@@H]6[C@@H]5C)CO4)[C@@H](O)[C@@H]3O)c2c1O	2356380098	REKDQMQQTXTTJJ-WFKIBAGZSA-N	680.747	3.029	0	1	KGAF	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4cc(F)ccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3cc(F)ccc34)C[C@H]12	2356406941	LMYSVGFJYHSMCH-ARNWARMLSA-N	700.746	3.328	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3c([C@]45C[C@@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)cccc23)NC1=O	2356430978	YBZQMAQAADAOGH-TZBOVVIYSA-N	630.749	3.119	0	1	KGAF	
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	2356541202	GHHJKYMMPLYQAF-NQJMJEBNSA-N	568.586	3.223	0	1	KGAF	
CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@@]2(O)COC(=O)[C@H](OC(=O)CC(C)C)C(C)C	2356648481	CIZJPULCDUBAOL-PFXYTYCESA-N	682.760	3.467	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)OC(=O)[C@H](NC(=O)c2cccc(N)c2O)[C@H](C)OC1=O	2356786820	BCFRTNHKQCXFNX-GTTSDJNJSA-N	668.740	3.294	0	1	KGAF	
COc1cc(CC[C@@H]2C[C@H](O)C[C@H](c3cc(OC)c(O)c(OC[C@@H]4N[C@H](C)C[C@H](CO)[C@@H]4CC4=CCNC(N)=C4)c3)O2)ccc1O	2356851204	QFCSLVGBXVXWST-YYIBEGHUSA-N	639.790	3.403	0	1	KGAF	
CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	789517	GRISERGMSZFRIY-ZEQRLZLVSA-N	569.772	3.430	0	1	KGAF	
NCCCC[C@H](NC(=O)OCc1ccccc1)[C@H](O)c1noc(CN2CCN(C(=O)CCCc3ccccc3)CC2)n1	16052062	LRPAFCFDXNPFAF-WNJJXGMVSA-N	578.714	3.194	0	1	KGAF	in-vitro
COc1ccc(OC[C@H](O)CN2CCN([C@H](CNC(=O)c3ccc(F)cc3)c3ccccc3)CC2)cc1	26165273	XWQSINYMRRJYBS-LEAFIULHSA-N	507.606	3.363	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C	26498059	ZKYHPNVSPSJNRY-VABKMULXSA-N	646.654	3.202	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](CC1CC1)C(=O)N[C@H]1c2cccc(Cl)c2C[C@H]1O	27624149	PJRDRMXRDBDYKJ-DUYFQHRWSA-N	612.215	3.078	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cc(Br)cc(Br)c2)cc1N1CCNCC1	27656703	UVOSGSZEWAWRAU-UHFFFAOYSA-N	505.232	3.431	0	1	KGAF	
C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc([C@@H]4CCCO4)n3)c(F)c2)CC1	27728408	MXZBLJQANKORGT-DVECYGJZSA-N	555.607	3.442	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(C)cc1	28097531	QVYYIRHOWWCLDF-VMPREFPWSA-N	631.726	3.461	0	1	KGAF	
C[C@H](N[C@H]1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](N)Cc2cccnc2)CC1	28349670	BBEOTSQQEUXWMQ-GLWIQRGKSA-N	618.226	3.084	0	1	KGAF	
O=C1CCCCc2cnn3c(Nc4cccc(C(=O)N5CCNCC5)c4)nc(nc23)Nc2cccc(c2)N1	29129199	OXSWMBUZNQIMML-UHFFFAOYSA-N	511.590	3.322	0	1	KGAF	
CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)c(N)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O	43524369	OLZVLNRBIKBPIX-TWNAANEASA-N	547.649	3.141	0	1	KGAF	
CCC[C@@H]1C(C(=O)NOCc2ccccc2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1	49853491	AMLMIHYWWUTQAK-YTCPBCGMSA-N	624.804	3.314	0	1	KGAF	
COc1c(-c2ccc3c(c2)CC[C@@]3(C)CNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C	59185424	SNZYDZSZLNFANX-MHZLTWQESA-N	511.644	3.252	0	1	KGAF	
CCc1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCCOCCN(C)C)cs1	82072566	BLMLGVNOVXEOEG-OAQYLSRUSA-N	534.679	3.022	0	1	KGAF	
CNC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	82167274	YDQSCYARSRQDSX-VWLOTQADSA-N	507.679	3.498	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H](COC(=O)CCC(=O)[C@@H](O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]3O2)[C@H]1OC(=O)/C=C/c1ccccc1	95541357	RTVXDHYKIASJTP-NXNWMAFXSA-N	818.910	3.401	0	1	KGAF	
CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)NC)cc2C)cc1	95564952	QLPLYMKKSZCTDJ-UHFFFAOYSA-N	720.912	3.091	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C	95614315	URGZJJZACMROIV-GQJKZMKWSA-N	826.045	3.434	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2C1=O	95810091	KXWRGXLXIQTPBT-RLPNJSHFSA-N	683.832	3.071	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95824558	WWHCVEOPPFVYJH-GNMOFYLKSA-N	517.630	3.010	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1	95852967	WJHODSHFSGDTTO-ATLLOTDBSA-N	526.609	3.487	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95855522	KEJFTVNXBCIWBZ-GQIGUUNPSA-N	516.561	3.238	0	1	KGAF	
CN1C(=O)C(C2=NN(c3nc4ccccc4s3)[C@H](c3coc4ccccc4c3=O)C2)C(=O)N(C)C1=O	103202767	HGEVQUWYIRPGAZ-KRWDZBQOSA-N	501.524	3.377	0	1	KGAF	
COCC(=O)N1CCCN(c2nc(NCCc3cccc(OC)c3OC)c3cc(OC)c(OC)cc3n2)CC1	105123966	GRZSAUBRKPOHAD-UHFFFAOYSA-N	539.633	3.004	0	1	KGAF	
CC[C@H](C)[C@H](N)C(=O)NC[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5	221182967	HRLOJAIXFBVECA-WLQXWTRFSA-N	509.691	3.106	0	1	KGAF	
CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@](C)=O)cc4)COC[C@@H]3[C@H]2c2ccc([S@@](C)=O)cc2)CC1	253633884	KNSWALGXILFJCS-RHRXOEDVSA-N	554.782	3.242	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)C[C@@H]4C(C)(C)C[C@@]3(C)[C@]1(C)C[C@H]2O	255262773	ROAOAOLBVDEIGY-HPWXLPQGSA-N	963.168	3.468	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	299877097	GSVNUGJLGPCHDO-TXTKFYIRSA-N	519.038	3.477	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	299879658	LAOBYPYGOYNLSZ-NUAIVLOPSA-N	677.799	3.347	0	1	KGAF	
Nc1cc2nc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cn1	587225626	TXSJRIWLSNMSKF-RRPNLBNLSA-N	591.672	3.422	0	1	KGAF	
Cc1cc(Br)c2c(c1N)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1C2=O	587285856	JNCQKPBQSMANDG-UCUTVBBFSA-N	732.536	3.037	0	1	KGAF	
CC(C)Oc1ccc2c(c1)Oc1ccc(C(=O)O)cc1[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312565	AKYXVHIDDSHVQZ-AIPRJJQSSA-N	714.676	3.431	0	1	KGAF	
Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3CCN(C)CC3)nc12	587795503	OYRPIPVZNAIFDO-YCRPNKLZSA-N	500.416	3.280	0	1	KGAF	
Cc1cc(=O)oc2cc(NC(=O)Cn3ncc(N4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)c3=O)ccc12	1772629629	DUHGDANVEKYXBR-UHFFFAOYSA-N	529.981	3.007	0	1	KGAF	
CC(C)(C)c1ccc(NC(=O)C(=O)N2CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc3c(F)c(F)cc(F)c3F)CC2)cc1	1857643251	AIYDSGGRIOBAIW-FQEVSTJZSA-N	609.573	3.325	0	1	KGAF	
C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc(OCC(=O)N4CCOCC4)cc3)ncc2Cl)c1	1857653178	LNZVLKMUIPQWTC-UHFFFAOYSA-N	508.966	3.401	0	1	KGAF	
CC1(C)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12	2356490981	BCNKILSUUHWRTG-ZFHQQUCYSA-N	808.959	3.067	0	1	KGAF	
CC(=O)O[C@@H]1C=C2C[C@@](C)(C(=O)[C@H](O)C3=C(C)[C@H](OC(C)=O)C[C@@H]1C3(C)C)[C@H](OC(C)=O)C[C@@H]2OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C	2356570957	BAMOWEPNOWRITR-DMURURHWSA-N	683.795	3.390	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC)Oc2ccc(OC)c(c2)C=CNC1=O	2356632788	SNWHKTIWFKSSGY-OFDNLREGSA-N	681.834	3.233	0	1	KGAF	
NCCCCNC(=O)[C@]1(O)[C@@H](c2c[nH]c3cc(Br)ccc23)[C@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCN	2356643335	PIHIJDUVKHNVTR-NPBSGPTKSA-N	704.464	3.356	0	1	KGAF	
Cc1ccc2c(c1)N[C@@H]1N3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]3C[C@@]21[C@]12C[C@@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@@H]1Nc1ccccc12	2356659934	YMPCTLWOPCGTCT-FRRLNYSXSA-N	678.793	3.358	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)[C@@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356669919	SHBIMKKIABDMOU-RPULICOGSA-N	627.827	3.182	0	1	KGAF	
C[C@@H]1CCC([C@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@]32C)=NC1	2356747709	RNAUMZTYLWINNH-ITMXWMNGSA-N	577.803	3.308	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2CCC[C@@]34CCC[C@@H]3C=C[C@@H](C4)[C@](O)(CC(=O)O)CN[C@]3(C)C[C@H](Cc4cccc(c4)C2)N[C@@H](N)C3)[C@H](N2CC=NC2)C[C@H]1O	2356832513	JVPFQVRKZMUMRK-WEMNALIPSA-N	735.027	3.100	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](C)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O	786698	NKDSQKVRBMZJLE-BTYSJIOQSA-N	540.664	3.427	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC	4208202	RSBIZTVIZXSUMD-WEYGHZABSA-N	501.967	3.195	0	1	KGAF	
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc2nonc2c1	27526915	LUKZCSDJGOLWJZ-VWLOTQADSA-N	590.637	3.043	0	1	KGAF	
COC(=O)N[C@H](C(=O)N1CCN(n2c([C@@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1)[C@H](C)O	28705760	HXRSIYGUHRDYOW-DGIFUFQNSA-N	705.744	3.238	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC3CCCC3)c1=O)N2	29046579	SKNCMHOHHWQNIP-UHFFFAOYSA-N	563.683	3.190	0	1	KGAF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(N[C@@H](CCN2C(=O)c3cc4ccccc4cc3C2=O)C(=O)O)CCCCC1	29417454	QNNVPTRWLYNRGW-NSOVKSMOSA-N	614.699	3.054	0	1	KGAF	
NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)CCCc3ccccc3)CC2)n1	34804046	CNYPEKNJDIJAKV-SANMLTNESA-N	576.698	3.343	0	1	KGAF	
O=C(NCCc1ccc(OCCN2CCOCC2)c(Br)c1)c1cc(Br)c[nH]1	43015021	KIBPRQLPIPLNOL-UHFFFAOYSA-N	501.219	3.223	0	1	KGAF	
CC(C)COC(=O)N[C@H](C(=O)CN(CC1CC1)C(=O)N[C@H](CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1)C1CCCCC1	49780062	ZYVOUQPHEYPECI-RDAHNBDFSA-N	697.830	3.104	0	1	KGAF	
CC(C)CNC[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O	68208825	DCQRAHJGOCAAHA-ZGWOGYLFSA-N	651.874	3.499	0	1	KGAF	
C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C)CC(C)(C)C	82236608	PVRQBDXJFFSZQK-DBXWQHBBSA-N	507.075	3.402	0	1	KGAF	
O=C(N[C@H]1CCN(Cc2ccccc2)C1)[C@@H]1CN(CC2CC2)C[C@@H]1C(=O)NCCc1ccc(Cl)cc1	84729429	UQJBGEOAAMLJGW-GMQQYTKMSA-N	509.094	3.347	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O	95872874	NRKUZRFIJSCRHL-SWYRRKHMSA-N	579.723	3.257	0	1	KGAF	
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	100779147	ZIKZPLSIAVHITA-WZEDQGEJSA-N	532.586	3.210	0	1	KGAF	endogenous,in-man
Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	138561080	NJDQLRBZXNPZKN-LADGPHEKSA-N	556.641	3.141	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1	143778864	SYEFMYZIOKNUOV-XZOYJPPVSA-N	548.644	3.156	0	1	KGAF	
COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)NC(C)(C)c2ccccc2)c1	150594190	RGMGZLIJQJZVFZ-WNJJXGMVSA-N	634.697	3.276	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	164880464	QJOGYVNIJZNNKM-VMPREFPWSA-N	688.936	3.365	0	1	KGAF	
C[C@@H](N1CCn2nc(-c3cccc(Br)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	169339845	NYYUCPPHOYSGBW-IQMFZBJNSA-N	530.377	3.369	0	1	KGAF	
CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4cnn(C5CCN(C[C@H](C)O)CC5)c4)c3)c(OC)cc21	169711534	LHVWVEZQMUSHBI-SFHVURJKSA-N	547.616	3.491	0	1	KGAF	
CC(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@@H]4O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c3o2)cc1	238757844	OFJRVBXBHBGOTA-PTUVCELYSA-N	584.530	3.051	0	1	KGAF	
C[C@@H]1O[C@H](CC(=O)N(CC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O	253704989	QPDQWAKVIALSEL-JBZZOULESA-N	841.911	3.454	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc(OC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O	254051051	LSBKWOOCDLZZRT-AJWZLEJMSA-N	941.214	3.491	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@H]4C	255195128	ANYZXYOBJYZEGI-IKTJLNDISA-N	851.855	3.213	0	1	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@H](Nc2ncnc3c2ncn3C)[C@@H](O)[C@@H]1O	299815112	BYVJEJAJTFHTPY-XEGRJUISSA-N	589.782	3.180	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O)OCC	299879565	KWFZWQHDRASJBF-MBDNFAEBSA-N	502.589	3.239	0	1	KGAF	
O=C(O)c1ccc(F)cc1-c1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587293936	LPRJTNRCVRBBLU-SYEYOIBVSA-N	660.603	3.142	0	1	KGAF	
NS(=O)(=O)C[C@@]1(C(F)(F)F)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963022161	OQDMGVSALGAKDR-JXFKEZNVSA-N	515.897	3.019	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCN4CCOCC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772607489	OMWNTMLVMNAMTE-SZPZYZBQSA-N	684.148	3.212	0	1	KGAF	
COCC(=O)N[C@@H]1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1	1857576336	VURRUFMIBIBVFY-QGZVFWFLSA-N	506.632	3.013	0	1	KGAF	
O=S(=O)(Nc1ccc([C@@]2(O)CSC(=S)N2CCc2cccnc2)cc1)c1ccc2c(c1)OCCO2	1857636468	MATDJTCLUQXLIS-DEOSSOPVSA-N	529.665	3.375	0	1	KGAF	
COc1c(N2CCN(Cc3cn(CCN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	1857750994	SKACQLQNHPSBEL-KRWDZBQOSA-N	664.094	3.367	0	1	KGAF	
CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)N5CCOCC5)CCC[C@]4(C)[C@@H]2C[C@H]1[C@@H]1C(=O)N(CCO)C(=O)[C@@H]13	2356344042	YBWSFBMTGQZOMO-ZMGWACISSA-N	512.691	3.264	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC2=CN(OC)[C@H]3C=CC=C[C@@H]23)NC1=O	2356347883	QAVZJCMASVHPBU-CSJNAZMVSA-N	625.811	3.073	0	1	KGAF	
COc1cc2c(c(OC)c1[C@@H]1OC[C@]3(OC(C)=O)[C@@H](c4c(OC)cc5c(c4OC)OCO5)OC[C@@]13C)OCO2	2356355623	GXOWAMXEVRTKDW-XUJYPJAKSA-N	546.525	3.329	0	1	KGAF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@]4(O)C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C	2356484254	OHZYISZWOVEBCJ-MZIWZCNNSA-N	592.814	3.321	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@@H](C)CC)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356639705	AOJOFALXLFIDNA-FXWAQHGXSA-N	597.801	3.174	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95834623	WEVSNBNXLYPENB-YCRNBWNJSA-N	593.749	3.090	0	3	KGAF	
O=C1Nc2cccc(Cl)c2C(=O)N([C@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccc(O)cc1	787094	QCRFKTRCGSBAKK-BDYUSTAISA-N	569.102	3.449	0	1	KGAF	
O=C(NC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1	27650032	ZOSYJPPWXGTRGT-VWLOTQADSA-N	587.662	3.090	0	1	KGAF	
COc1cccc(-n2c(=O)n(Cc3c(Cl)cccc3Cl)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F	28112858	PLVINTUOSAHYSC-IBGZPJMESA-N	531.371	3.364	0	1	KGAF	
COc1cc2nc(NCC3CCN(c4nc(N)c5cc(OC)c(OC)cc5n4)CC3)nc(N)c2cc1OC	45192575	OOCFWCQTDLJJRB-UHFFFAOYSA-N	520.594	3.100	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c1	82196684	YHILDMDMXCKIAX-CWDLOFLHSA-N	512.647	3.460	0	1	KGAF	
CCCC(=O)c1c(C)cc2cc(OC)cc(O[C@H]3O[C@H]([C@H](O)CCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)c2c1O	85592548	OEXSOEZSZACGFV-RPIXAJJHSA-N	540.609	3.025	0	1	KGAF	biogenic,in-vitro
C/C=C(/C)C(=O)O[C@@H]1Cc2c(c(CCCO)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1	85595282	OPJSOGCUCALULH-YLARBCNXSA-N	538.597	3.097	0	1	KGAF	biogenic,in-vitro
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95837185	HVTZBCWXWCGGCZ-BUEREQSYSA-N	619.737	3.476	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)O[C@H](C)c1ccccc1	96900324	LKONSCZRNCTDOM-XHNMQWKWSA-N	678.639	3.351	0	1	KGAF	
CCC[C@H](NC(=O)[C@H](CS(=O)(=O)NCC(C)C)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1	100729748	QGLRHPUUSCAOMQ-VXKWHMMOSA-N	558.657	3.166	0	1	KGAF	
COc1ccc([C@H]2c3sc(Nc4ccc(S(N)(=O)=O)cc4)nc3Oc3nc(C)[nH]c(=O)c32)cc1OC	103209518	CZXACKDNJGCENX-QGZVFWFLSA-N	527.584	3.229	0	1	KGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCOCCN(C)C)co2)cc1	104944533	VTLDCOFAWBWQKW-RUZDIDTESA-N	578.732	3.347	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cc(OC)c5ccccc5n4)C3)nc(NC[C@@H](C)O)c2cc1OC	105129557	GWIMJUSIAIMQPL-SJORKVTESA-N	532.601	3.005	0	1	KGAF	
COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1OC	150534314	OMBMAJUHTNLCKP-DZDQTFOHSA-N	884.000	3.278	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCNC(C)=O)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	169331131	SCOZCAZMEAJBNZ-BUQSSXLUSA-N	881.084	3.070	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CO)C(N)=O	169362896	MRCDHZSNHRPKED-CKGYMWQKSA-N	991.130	3.160	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(C)C)C(=O)N[C@H](C(=O)OC)C(C)C	201548259	VFXOMNNSZRDYAT-FRYYCSNASA-N	765.009	3.190	0	1	KGAF	
CC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O	223077682	AIBXWGHBFFDDCX-QSGBVPJFSA-N	977.902	3.222	0	1	KGAF	in-vitro
CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H]4O[C@@H](O)C[C@@H](C)[C@@H]4[C@@]3(C)CC[C@]23C[C@@]32CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@H]12	255272587	VBAWUAZSNLINMS-HTJXPMPVSA-N	592.770	3.145	0	1	KGAF	
CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)[C@H](O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	255280520	XINWIYRZMVOZCJ-MQYUDHIGSA-N	638.883	3.296	0	1	KGAF	
CN1CCN(CCOc2cnc(-c3cccc(Cn4nc(-n5ccc6ccc(F)cc65)ccc4=O)c3)nc2)CC1	299866742	WOMBPSFJZNDVJJ-UHFFFAOYSA-N	539.615	3.458	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(CO)cc3[nH]2)NC(=O)OC(C)(C)C)cc1	586932379	OESMNLHGXDQTKL-IBGZPJMESA-N	544.678	3.082	0	1	KGAF	
CCOC(=O)Cc1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586935187	GNIOEZAELUKLCC-QFIPXVFZSA-N	565.700	3.171	0	1	KGAF	
CC[C@]1(c2ccccc2C(F)(F)F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290551	WSPNZZKACBXSCK-VYXARDAWSA-N	618.557	3.220	0	1	KGAF	
COc1ccc([C@@H]2CCCC[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1F	587291454	QYCRPULDTVSTNW-YQQHFBGDSA-N	638.641	3.140	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(-c4ccccc4F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293162	FTHFAAPGYGBZGX-CUOCVEGISA-N	616.594	3.443	0	1	KGAF	
CC(C)(C)OC(=O)N1CCCc2cccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c21	587301882	LAGYTVAIDKZSMB-XPFLTLNHSA-N	677.703	3.325	0	1	KGAF	
COc1ccc(COc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587307648	OMUSBLVMFSXADM-NVGCTPTOSA-N	658.656	3.225	0	1	KGAF	
C[C@@]1(c2cnc(Nc3ccc(Cl)cn3)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587322501	VTGYTGVVEKBQNC-SAZRTILNSA-N	670.096	3.060	0	1	KGAF	
COc1ccc([C@]2(CCCCCC(=O)O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cn1	963663281	ACFGATFFVZFDDZ-LNFMTQTQSA-N	561.635	3.401	0	1	KGAF	
COc1ccc(S(=O)(=O)N2CC[C@]34c5c6ccc(OC)c5O[C@H]3[C@H](N(C)C(=O)/C=C/c3ccoc3)CC[C@@]4(O)[C@H]2C6)cc1	1772637422	UUMHJCYJNHQEPW-PMGNNYPESA-N	606.697	3.380	0	1	KGAF	
Cc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)CCC(F)(F)F)[C@@H](C)C3)c2C)cn1	1857592410	FKTPFTFOPMZVER-INIZCTEOSA-N	503.529	3.369	0	1	KGAF	
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCCNc4cccc5c4C(=O)N([C@@H]4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C	1911579988	SWZCXPIOYJHHJE-MUUNZHRXSA-N	752.806	3.191	0	1	KGAF	
CC=C(CNCC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)[C@H](CO)Cc1ccc(=N)[nH]c1	2356295681	IFQKOZVIIKGFSV-SYZMQTAYSA-N	645.709	3.183	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@]3(O)[C@](C)([C@@H]2CC(=O)OC)[C@@]24C[C@@H](OC(C)=O)[C@]5(C)C(=CC(=O)O[C@@H]5c5ccoc5)[C@@]25O[C@](C(C)C)(O[C@H]5[C@]13O)O4	2356340323	MAALFCWFHOASHB-AITCXDPKSA-N	726.772	3.342	0	1	KGAF	
CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]56C[C@]46CC[C@@]23C)O1	2356389352	SGPRFOYBZDKKIH-BXFFRUCUSA-N	636.867	3.290	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)CC)N(C)C)Oc2ccc(c(O)c2)C=CNC1=O	2356516554	BDUCPJSCCUTOTA-PSGPPZMMSA-N	647.817	3.076	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O	2356521391	VSYAVGJIENUTGR-FXXSBRAXSA-N	642.794	3.406	0	1	KGAF	
C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H](C)[C@@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@]4(C)CC[C@@]3(C)[C@H]1[C@H]2C	2356670836	DVEBUDVLCZREQW-MQPFQKNCSA-N	752.983	3.108	0	1	KGAF	
CC(C)CC(=O)O[C@@H]1CCC[C@H](C=CC=C[C@H](O)C[C@H](OP(=O)(O)O)[C@](O)(C=C[C@H]2OC(=O)C=C[C@@H]2C)CCN)C1	2356696687	LXYGDBPFEQEBRO-OAEQTNHGSA-N	599.658	3.230	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	2356747534	CBROZUUXCUMDHN-RHBMLLLOSA-N	871.027	3.365	0	1	KGAF	
CC(=Cc1csc(CO)n1)[C@@H]1CC=C(CO)CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	2356788022	WFGBIZQKLKDZTA-WUQKZSGCSA-N	523.692	3.423	0	1	KGAF	
C[C@@H](CCC(=O)N[C@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356844153	NRZUDIYVZCKVDP-OCRAJMDVSA-N	507.668	3.437	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@@H](N)C=C1	2356853747	RIWVXLVRPBARRL-VJQVOXFUSA-N	590.629	3.016	0	1	KGAF	
CC(C)CCC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C	2356873502	ZFDXYNQSQBURHJ-PXCOMMADSA-N	676.866	3.154	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2cccc3ccccc23)OCc2cnnn2CCCC1=O	61945857	WIMCLPXWPPGBKL-RNHFSVANSA-N	509.607	3.087	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1	95661001	APMQHRQBDHMONS-DCLXLUIPSA-N	514.671	3.264	0	3	KGAF	
CN(C)c1ccc(C2=NO[C@@H](c3cc(Br)ccc3F)[C@H]2C(=O)NCCN2CCOCC2)cc1	769368	ZLEUHNVIBMIMQK-GMAHTHKFSA-N	519.415	3.194	0	1	KGAF	
O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	789951	BRIVQGNSBWAYOJ-RBBKRZOGSA-N	500.477	3.492	0	1	KGAF	
CC1CCN(C(=O)C[C@@H]2c3nc(NC(=O)N4CCOCC4)sc3C[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)CC1	4222287	LFJOUIQCBUNFNU-BWSFKYGTSA-N	534.723	3.071	0	1	KGAF	biogenic
O=C(C1CCN(c2ccncc2Br)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	26376083	ZQNDNOHBQHHULY-UHFFFAOYSA-N	572.323	3.356	0	1	KGAF	
N=C(N)N1CCC[C@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2Cl)C(=O)c2nccs2)C1	26500736	CTVGDUDNNKYLJB-FQLPYIGMSA-N	678.259	3.374	0	1	KGAF	
C[C@@H](N[C@H]1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](N)Cc2ccccn2)CC1	28134538	DVKVPUUOBURZAC-FSYRHIKOSA-N	618.226	3.084	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1	38143894	YLXWXGNIEBHABW-QLWXXVCSSA-N	543.664	3.396	0	1	KGAF	
O=C(NOCCO)c1cc(CN2CCOC2=O)c(F)c(F)c1Nc1ccc(I)cc1F	66066389	XYCVVPRSQFHGMW-UHFFFAOYSA-N	551.259	3.058	0	1	KGAF	
CC(=O)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1	72175124	DMQZERXRPSGGSW-HSZRJFAPSA-N	524.494	3.244	0	1	KGAF	
CCOC(=O)N1CCC(NC(=O)[C@H](Cc2c[nH]cn2)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)CC1	82193878	ZWSPAPXRRBXFMP-NRFANRHFSA-N	525.635	3.252	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1N)C(=O)c1ccccc1	82213166	GJSJZSFSYFVXPL-AHWVRZQESA-N	506.647	3.224	0	1	KGAF	
CCOC(=O)CCCCCNC(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCN(c4cccc(C)n4)CC3)C2)CC1	89454855	BFOWRVWCOPSWHQ-RUZDIDTESA-N	556.752	3.048	0	1	KGAF	
CCCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CCCNC1=O	95540433	DZLHHFMBZAYQCZ-KBFIGTPGSA-N	853.078	3.459	0	1	KGAF	
Cc1ccc(CCC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	95542932	VYYATNLXPUPPID-DNMDQSTESA-N	839.991	3.489	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95599149	LNOVPNDSNHOZQV-GTNJKRJXSA-N	619.737	3.096	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(C)C)C(=O)O	95614400	UIMKLZHPVRXKRP-UBFYEMQFSA-N	795.035	3.387	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O	95775074	ODNWKNHKBXENDA-CDLOMYRSSA-N	656.806	3.184	0	1	KGAF	
CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]1[C@H](C[C@H]23)[C@H]1C[C@@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1	101682171	TUKYLNNXEGKYKR-WGXMAEAFSA-N	525.686	3.396	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	104338455	QIKDPKCFFYLDHI-OENWMMNHSA-N	630.742	3.426	0	1	KGAF	
Cc1nc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)c(C)o1	114183149	YBFYCQMSCCFCMG-CVEARBPZSA-N	513.643	3.259	0	1	KGAF	
O[C@@](Cn1cncn1)(Cn1nnc(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1)c1ccc(F)cc1F	137271676	HAZIZFDYWXLPPH-HKBQPEDESA-N	585.663	3.081	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CNC(=O)c4ccccc4C(=O)O)[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@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	169310751	OTORWUPHQWRVJN-KOOOZKOJSA-N	928.126	3.452	0	1	KGAF	
CN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	169342936	UVGGPIRYERVAFM-DIUYKWSVSA-N	535.472	3.093	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CCCOC=O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)C(N)=O	169701541	CNPRJTXDIHRZPF-ZEQRLZLVSA-N	555.031	3.413	0	1	KGAF	
COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(NS(C)(=O)=O)c(C)c(OC)c2)n1	202626323	SISWDKICRBYYDV-HNNXBMFYSA-N	531.639	3.433	0	1	KGAF	
O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc(=O)c3c([nH]2)CCOC3)Cc2ccc(F)cc2F)CC1	208812189	CCMLHPSWIFWPCV-UHFFFAOYSA-N	554.569	3.384	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@H]([C@H](C)CC)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	238730911	ATHPWFKIPWYJNV-DKHMKJHISA-N	500.684	3.183	0	1	KGAF	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	253855570	VLSLCAFEPIBHBX-CSCWZEDUSA-N	509.594	3.216	0	1	KGAF	
CC(=O)O[C@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	257527686	QYJNHCJKVKCJTN-CFMASMRZSA-N	706.870	3.203	0	1	KGAF	endogenous,in-man
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(C)(=O)=O)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586907411	HDIUYFRUPBOXDX-OSPYTFOUSA-N	614.761	3.364	0	1	KGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1	586936296	KTBJJDOUOVCBMS-AWEZNQCLSA-N	550.840	3.131	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1	587046048	SUZFEWSANVAGFN-JFDUQYHMSA-N	629.809	3.384	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccn2-c2ccc(C(F)(F)F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289372	PJIJJJYNDBFVRF-RHDLFITASA-N	655.578	3.447	0	1	KGAF	
C[C@]1(c2cccc(-c3cccc(N)c3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587297531	HXXTXAWVYWRTKW-XJSBJYOESA-N	627.646	3.061	0	1	KGAF	
CCCCc1nnc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)o1	587302537	DRHWWUIGMIHQJZ-BFZIIRJLSA-N	646.649	3.030	0	1	KGAF	
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	618006028	BTPYUWOBZFGKAI-DSYTYXMESA-N	620.824	3.121	0	1	KGAF	
COc1nc(N)nc2c1ncn2CC[C@@H](CO)CO[P@@](=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1	1772607833	LZLCXDSKFUTMSB-ZNIRBCHMSA-N	584.570	3.341	0	1	KGAF	
Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C(F)(F)F)cn4C)n2)cc1CN1C[C@H](O)CO1	1772615357	SUGDFLIUHAHCQF-INIZCTEOSA-N	501.469	3.059	0	1	KGAF	
CNCC(=O)O[C@H](C1(Cc2ccc(O)c(OC)c2)CCNCC1)C1([C@@H](CCC[C@@H](C)O)OC(C)=O)CCCC1	2356428889	BIMPVXRLDODWNH-RSYZWFLXSA-N	548.721	3.488	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)C(C6=CC(=O)OC6)=CC[C@@]45O)[C@@]3(C)C[C@@H]2O)O[C@@H](C)[C@H]1O	2356608810	IHMOHRFETWTCGG-OUNNAVBYSA-N	532.674	3.030	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(CO[C@@H]2CCC[C@H]4C=CC=C[C@H]42)C(C(=O)O)=C3C1	2356780057	KCVNPXUKILEGRD-ZTGKLCICSA-N	580.770	3.034	0	1	KGAF	
CC(C)[C@@H]1OC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C5[C@H]6[C@@](C(=O)O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)(CC[C@H](C)[C@@]6(C)O)CC[C@]54C)[C@@]3(C)C[C@@H](O)[C@@H]2O1	2356781330	IFYBSXYNYSBLNA-HYQRXBMSSA-N	720.941	3.450	0	1	KGAF	
CCN[C@H](CCC1=C[C](N)NC=C1)COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@@H](C)O)c3)O2)cc(OC)c1O	2356853229	MJXCHGKQGMKVAE-AIKSBSAISA-N	655.813	3.255	0	1	KGAF	
COc1cc(CC[C@H](C[C@H](C[C@H]2CCCC[C@@H]2O)OC(C)=O)OC(C)=O)c(C2=C[C](N)NC=C2)cc1O	2356872410	UVUWPNTVJFFUPH-AHCIIZGASA-N	515.627	3.477	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CSCc1ccccc1)C(=O)N2	756083	ZQXJXUWULMXVDG-FTJBHMTQSA-N	538.714	3.164	0	1	KGAF	
COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC	4080815	UBXCBWAWOXYSJI-YFVAEKQCSA-N	501.967	3.243	0	1	KGAF	
COC(=O)[C@H](Cc1cn(C(C)n2cc(C[C@@H](NC(C)=O)C(=O)OC)c3ccccc32)c2ccccc12)NC(C)=O	5581784	KRFVEJJAWWKVPD-KCTAOMLBSA-N	546.624	3.103	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)C(=O)N[C@H](CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5957006	RXSAOJNBTFTUAJ-JWQCQUIFSA-N	518.566	3.173	0	1	KGAF	
COc1ccccc1OCCN1CCN(c2cnn(CCCN3CCN(c4ccccc4OC)CC3)c(=O)c2Cl)CC1	26252334	LCQDYHSIAYYJQU-UHFFFAOYSA-N	597.160	3.327	0	1	KGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CC[C@H](NC(=O)C(=O)Nc2cccc3ccccc23)C1)C(=O)COc1c(F)c(F)cc(F)c1F	26637305	CTJOSQUKQMFBCP-XFQAVAEZSA-N	603.525	3.227	0	1	KGAF	
CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S(=O)(=O)C1	27089050	ZVHUMLFCTLQGPY-IUVLWKGXSA-N	567.616	3.001	0	1	KGAF	
O=C(CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1	27095168	LGIFDRMRYOXUCN-HUROMRQRSA-N	522.646	3.031	0	1	KGAF	
COc1ccc(C)cc1S(=O)(=O)N1CCC(N(Cc2ccc3ccc(C(=N)N)cc3c2)S(C)(=O)=O)CC1	28714207	VSFWKSUGVKCROG-UHFFFAOYSA-N	544.699	3.056	0	1	KGAF	
O=C(NCCc1ccc(OCCN2CCOCC2)c(Br)c1)c1ccc(Br)o1	43070763	FPZAHLITGCYAKP-UHFFFAOYSA-N	502.203	3.488	0	1	KGAF	
CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F	43178318	PEUFWNJXEBOKMU-QFIPXVFZSA-N	529.441	3.057	0	1	KGAF	
Cc1cc(C(C)(C)c2cc(C)c(OC[C@@H](O)CN3CCOCC3)c(C)c2)cc(C)c1OC[C@@H](O)CN1CCOCC1	64527903	BRCPXQMZHKUAFX-KYJUHHDHSA-N	570.771	3.390	0	1	KGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCN(C)C)co2)cc1	82071203	QBPKGXQSVQXSBK-QHCPKHFHSA-N	534.679	3.331	0	1	KGAF	
CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	82180851	NZTVCWFZXXQCEQ-AZGAKELHSA-N	541.737	3.401	0	1	KGAF	
CCCCNS(=O)(=O)c1cccc(NC(=O)C(F)(F)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C)c1	95614705	HIUQSFGYYWNUPS-PKTNWEFCSA-N	779.860	3.385	0	1	KGAF	
C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95736691	ZSEYPCRPEDKTKW-ANAFOTAVSA-N	697.902	3.399	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95849055	WOHYWJSEENQCMJ-IOKPGSKQSA-N	509.647	3.325	0	1	KGAF	
O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2	95901843	ZUSAVEKAEPAMKG-LWQGNWNJSA-N	513.594	3.232	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H](C(N)=O)C1)[C@H](C)CC	96300148	YHZGEJWBKIOHAE-HHOXJFGQSA-N	735.883	3.071	0	1	KGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1	104332712	UHFAMWBXMIPQHS-UIOOFZCWSA-N	538.714	3.246	0	1	KGAF	
CCCS(=O)(=O)N1CCN(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1	117354645	VXWNNKSIVAUJQF-MHZLTWQESA-N	611.230	3.219	0	1	KGAF	
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](COCOP(=O)(O)O)c1ccc(Cl)c(F)c1	169701529	SJWPEASIMJSEQC-OAQYLSRUSA-N	554.899	3.362	0	1	KGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCN3CCOCC3)no2)cc1C#N	202710448	XDLWHZZHADLPLV-DEOSSOPVSA-N	537.642	3.301	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)[C@H]1c1ccc(O)cc1	238788807	FVPDUDYEXLJTDB-NXPABNOZSA-N	654.672	3.247	0	1	KGAF	
O=C(Nc1ccc(NC2=NC=N[C@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@@H]23)cc1)NC1CCCCC1	299820545	CQPHVBRWENFOLH-IZLXSDGUSA-N	549.720	3.448	0	1	KGAF	
COc1cc(C2=NO[C@@H](COCc3cn(Cc4cc(C)cnc4N4CCSCC4)nn3)C2)cc(OC)c1OC	299865734	UJECEFBCJGVRNQ-JOCHJYFZSA-N	554.673	3.319	0	1	KGAF	
Cn1nccc1CS(=O)(=O)Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1	586920998	BBTPGTYCZHJRAV-UHFFFAOYSA-N	513.523	3.231	0	1	KGAF	
CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587372014	DNJOUWNSZMTGCR-SHQCIBLASA-N	539.537	3.427	0	1	KGAF	
COc1cc([C@@]2(C[C@H](C)CC(=O)O)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)ccc1C	962048233	XGTICLZGWMHGDJ-YLUWELLKSA-N	601.700	3.440	0	1	KGAF	
CN1c2ccccc2[C@]2(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)[C@H](C(=O)Nc2ccc(Cl)cc2)S1(=O)=O	963701763	IRNLZKDMNKKURN-OOABUUEISA-N	675.163	3.403	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O	1642676220	XRWQBDJPMXRDOQ-CSQCLXEESA-N	534.690	3.254	0	1	KGAF	
CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2[C@H]1c1ccc(Cl)cc1Cl	1857543590	PSKSKJLNKNYOLX-PAJZKBEJSA-N	806.609	3.115	0	1	KGAF	
N[C@](O)(CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](C=C(Cc4ccncc4)C4(CCCC4)[C@H]3CCCCCC13CCCC3)C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O	2356296429	LXRHXPMDQMXYIJ-UYKXUFEWSA-N	768.930	3.310	0	1	KGAF	
COc1cc2c(-c3ccc4c(c3)OCO4)c3c(cc2c(O[C@@H]2OC[C@H](OC)[C@H](OC)[C@@H]2O)c1OC)COC3=O	2356780742	GFTARCNITMACOG-NNLPGGPRSA-N	540.521	3.049	0	1	KGAF	
CC1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C(=O)O)[C@@H]2C1	2356820732	FNURRAZMZQOODR-HOTPYIFASA-N	678.816	3.186	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](C2=C(CC(=O)N3CC(CNC)C3)CNC(N)=C2)[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356820768	FOBDHDCMGKEYMY-XBVPFSNISA-N	658.796	3.004	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc2ccccc12	95660924	BDQCUWSGKZTQJJ-RLSLOFABSA-N	508.623	3.120	0	3	KGAF	
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)N[C@@H](C)C(C)C)C2)cc(OC)c1OC	25962849	YMQNGBBYGZIAGG-UGKGYDQZSA-N	617.696	3.476	0	1	KGAF	
CC(C)[C@H](O)C(=O)N1C[C@H](OCc2ccccc2Cl)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F	26271793	PHGCPAJICAUKGM-IUGKGNRASA-N	660.061	3.318	0	1	KGAF	
COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1	26648273	QNWNZTXXFLDHGT-UHFFFAOYSA-N	628.626	3.430	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@H](Oc2ccc(I)cc2)O[C@@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCCO	27179602	NPFUBWGXROWOSJ-NWYALFIFSA-N	586.419	3.062	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@@H]3OCC[C@H]32)cc1	28114660	SMRBDAAALPUZDJ-ZEEZOPKCSA-N	546.686	3.102	0	1	KGAF	
OC[C@H]1O[C@H](n2cnc3c(NCc4cccc(I)c4)nc(-n4cc(-c5nccc6ccccc56)cn4)nc32)[C@H](O)[C@@H]1O	28387241	FIQBKQNBKDSJOA-KYMCINELSA-N	676.475	3.055	0	1	KGAF	
O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCOCC3)ccn2)no1)c1ccc2c(c1)OCO2	28568768	LWHWQLNSWIQIMG-IBGZPJMESA-N	509.563	3.266	0	1	KGAF	
CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(CCO)[C@@H](C)C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1	28827250	DUOAZAFFYQVCTN-CZTZKLFOSA-N	514.088	3.329	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@H](Cc2ccc([C@@H]3CC(=O)NS3(=O)=O)cc2)c2nc3ccccc3[nH]2)cc1	36088567	MKMFGXFLVGUOEJ-PKTZIBPZSA-N	524.624	3.024	0	1	KGAF	
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(CC)C2=O)c1	42891683	SYXSAKIVLUTMPU-QKDODKLFSA-N	558.670	3.058	0	1	KGAF	
Cc1cc(S(=O)(=O)NCCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1	43203224	GZZVZWYVRPVSBJ-UHFFFAOYSA-N	515.636	3.339	0	1	KGAF	
COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1cccc(OC)c1	66166823	BHIKQNGJWZISKN-VJBMBRPKSA-N	501.532	3.472	0	1	KGAF	
CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12	67923603	NQXSBCTYTMQGGJ-WYFDDLIVSA-N	689.854	3.466	0	1	KGAF	
COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)NCc2ccccc2Cl)cc(OC)c1OC	82144618	ILVRKIIFWUNDDC-UHFFFAOYSA-N	513.982	3.301	0	1	KGAF	
CC(=O)c1ccc(Nc2nc3cc(C(=O)N[C@@H](CC(C)C)C(N)=O)ccc3n2CCCN2CCOCC2)cc1	82191134	IFZREPIDBZMKJZ-VWLOTQADSA-N	534.661	3.335	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)c3ccco3)C2)c1	82214325	QOCDJKVZJLZBBC-XZOQPEGZSA-N	508.571	3.464	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC	82235240	WVQPWYJQWLGLKQ-TUACAJSNSA-N	518.724	3.236	0	1	KGAF	
OC[C@@H]1O[C@H](Oc2cc(O)cc([C@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@H]3c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O	85982702	ZJIBDVBTKQSZQZ-OXPNDBLTSA-N	616.619	3.124	0	1	KGAF	in-man
O=C(Nc1ccc(OS(=O)(=O)O)cc1)c1cccc(N2C(=O)c3ccc(C(=O)Nc4ccc(OS(=O)(=O)O)cc4)cc3C2=O)c1	95597104	XUAVRIKIMXNACQ-UHFFFAOYSA-N	653.603	3.355	0	1	KGAF	
COc1ccc(S(=O)(=O)N(c2cc(Br)cc3c2OCC3)S(=O)(=O)c2ccc(OC)c(N3CCN(C)CC3)c2)cc1N1CCN(C)CC1	95616665	CWCAHMYDZZAIQF-UHFFFAOYSA-N	750.738	3.489	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95853121	QLQVUMCVDZIASW-IEOSBIPESA-N	631.773	3.345	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95853219	NGHZCWRCBPRMGW-GNMOFYLKSA-N	554.688	3.017	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95853563	GHSBNWVRWBOOLF-GSHUGGBRSA-N	543.608	3.429	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)Cc1ccccc1	95853564	YGKVWZPJRGNWDI-LZCXECNNSA-N	509.647	3.404	0	1	KGAF	
C[C@H](O)[C@@H](NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)CCC(=O)c4ccccc4)CC3)CC2)nc1)C(N)=O	96283471	UNYDCPZBDQWQEG-GTYOFVGBSA-N	591.753	3.335	0	1	KGAF	
CCCN(C(=O)OCOC(=O)/C=C/C(=O)O)C(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C	96928070	CLHCYLBFWYWESR-MDZDMXLPSA-N	578.582	3.112	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	100822878	OMVRKRVDDRUXPW-KOYAFONPSA-N	500.684	3.183	0	1	KGAF	endogenous,in-man
O=C(OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C[C@@H]2CC[C@@H](C1)N2	101373461	VZTDQEWJIVUVPC-ITTUMRLJSA-N	510.056	3.004	0	1	KGAF	
COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c(OC)c1	104480760	DSCDITOLPJMLKO-SXOMAYOGSA-N	561.635	3.433	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)c4cc(OC)c5ccccc5n4)CC3)nc(NC[C@@H](C)O)c2cc1OC	105123379	NPDOXZQTEHIEQF-GOSISDBHSA-N	546.628	3.349	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC	150518506	CVQBZPGFVBDMPA-LGXKDQTHSA-N	872.036	3.346	0	1	KGAF	
N=C(N)NCCC[C@@H]1NC(=O)c2cccc3c(Nc4ccccc4)cc(nc23)-c2ccc(cc2)CC=CC[C@@H](C(N)=O)NC1=O	254102337	MNUVTPNXWNAOHI-SVBPBHIXSA-N	604.715	3.480	0	1	KGAF	
CC(=O)N1c2ccccc2C2=C[C@H]3[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@]21[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31	254140701	BATGYPOYDXEYHJ-CEBCYQIUSA-N	529.552	3.430	0	1	KGAF	
CO[C@@H](C[C@@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/Cc1cnc(C)o1)[C@]1(O)[C@@H](C)C(=O)N(C)[C@]12C(=O)O[C@H]2C	255193452	AIFNQWJNODEFQR-HOQZIMLSSA-N	683.843	3.125	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	299873803	AIYFEAXNAUEIOQ-RZPHLTDDSA-N	505.571	3.179	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)CCCc4ccc([N+](=O)[O-])cc4)C3)nc(NC[C@H](C)O)c2cc1OC	299874640	BSBBTQJCWIAOCL-PKOBYXMFSA-N	538.605	3.066	0	1	KGAF	
COc1ccc(/C=C/C(=O)NCc2cn([C@@]3(C(C)C)Oc4cc5oc(=O)ccc5cc4C3=O)nn2)c(OC)c1	473088668	PGNWOCHYLYRZOD-NTMKBESRSA-N	530.537	3.315	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Br)c(O)c2[nH]1	587230376	FWSNQLGUFOIPBD-UHFFFAOYSA-N	708.644	3.231	0	1	KGAF	
Cc1c(Br)cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Br	587282227	KETNVUIVBWGRHW-NXYVLASZSA-N	694.325	3.471	0	1	KGAF	
CC(C)(C)[C@]1([C@H](Oc2ccc(Cl)cc2)n2cncn2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286722	SLBZATYQLBFSAV-UBOKVBRSSA-N	710.136	3.204	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)([C@@H]2C(=O)[C@@H](O)C[C@@H](O)C2=O)N1	587710237	QSYICJYEDGZTDF-FCGCNJAJSA-N	686.902	3.382	0	1	KGAF	
CN(C)c1ccc([C@@H]2C[C@]3(CC(=O)[C@@H]2n2cncn2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc23)cc1	962626617	CZPKFMPPYZARBG-FEGXGRLVSA-N	529.519	3.425	0	1	KGAF	
CC12CN3CC(C)(CN(C1)C3c1ccc(N)cc1)C21N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962646097	WEPCLCWPNNWQAQ-HGNOCSEHSA-N	502.537	3.318	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@](C)(c2ccnc(N)n2)N1C(C)=O	963300371	DMNWLSUTIZDXNT-ZDQHWEPJSA-N	690.735	3.126	0	1	KGAF	
NS(=O)(=O)c1ccc(N2N=C(c3ccc(OCC4=NCCO4)cc3)C[C@H]2c2ccc3c(c2)OCCO3)cc1	1772577830	YWORIYNYLCHQEE-DEOSSOPVSA-N	534.594	3.268	0	1	KGAF	
Nc1ncnc2c1c(-c1ccc(OCCN3CCOCC3)cc1)nn2-c1ccc(NC(=O)Nc2ccon2)cc1	1772616123	VDTQOKXXEYFDJN-UHFFFAOYSA-N	541.572	3.408	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCc2ccccc2CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O	1772621115	RGMOACDBUCYVNU-GOUQPXDXSA-N	520.718	3.260	0	1	KGAF	
CC(C)C[C@@H]1NCc2cccc(c2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1772629173	OQXIWQBTLCAYGG-UIOOFZCWSA-N	504.675	3.020	0	1	KGAF	
Cc1ccc(N(C)c2nc(Nc3cc(N4CCOCC4)cc(S(C)(=O)=O)c3)ncc2F)cc1CO	1772636290	QSTNFLZQNNYKIM-UHFFFAOYSA-N	501.584	3.168	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@@]13C[C@@H]([C@H](OC(C)=O)[C@H]2OC(=O)c1ccoc1)C(C)(C)O3	1911573633	ZAZPJAYBEMRQJL-MKVGNOFRSA-N	506.548	3.215	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H]([C@H](Cc1ccccc1)C[C@@H]2C)[C@]31CN(C(=N)NC)C=C[C@@H]1CNC	2356440365	ZCLYZVBOVHZNKP-IYTRWVFXSA-N	536.717	3.249	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCCO	2356744209	LNYDMLQGXOGIFN-UWMNEONRSA-N	555.672	3.188	0	1	KGAF	
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](OC=O)C(C)(C)[C@H]3[C@H](O)C[C@@]12C	2356754334	WWGXDFBQKKJFNA-HSXDDPBVSA-N	666.893	3.476	0	1	KGAF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)c3c(O)c(OS(=O)(=O)O)c(CO)c(OS(=O)(=O)O)c3C[C@@H]12	2356849348	PVJNWKRQMGOOTK-ROFQSWJRSA-N	520.622	3.304	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)[C@H](CCN2C=CNC2)Cc2cc(O)ccc2-4)cc(CCCO)c1O	2356875094	ZZHGTWNPDAMUCY-RLABKUHLSA-N	604.700	3.470	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F	61921764	FEPFVQGWSVEBSO-IQUTYRLHSA-N	509.376	3.367	0	3	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1	95599764	IQCMSFSSZNINGU-GNRMJHMBSA-N	546.576	3.377	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95605136	ZCWKABOOQHCRBT-YZZKKUAISA-N	611.739	3.229	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2	756125	YIPSZNDQMRFILF-WDYNHAJCSA-N	540.664	3.060	0	1	KGAF	
C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1	777369	TVLGRKYJPDMRQK-RBISFHTESA-N	526.637	3.119	0	1	KGAF	
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	12498323	NUGKYDROHPXWAX-NBCVKUGOSA-N	526.611	3.021	0	1	KGAF	
CC(C)c1c(C(=O)NCc2ccc(C(=O)N(C)C)cc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O	14974341	NRHMUVWUITXZFM-DNQXCXABSA-N	568.646	3.286	0	1	KGAF	
Cc1cc(N)cc(C)c1S(=O)(=O)CC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12	27189231	YMSAOHMKFPUFAI-DUKGAESRSA-N	665.809	3.237	0	1	KGAF	
COc1ccc(CN(C)c2nc(NC[C@@H](C)O)nc3c(N(C)Cc4ccc(OC)cc4)nc(NC[C@H](C)O)nc23)cc1	27656040	GSYZDXYIQGAOLV-BGYRXZFFSA-N	576.702	3.295	0	1	KGAF	
Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1	28570188	IWOZTYKZHSKMSJ-UHFFFAOYSA-N	504.971	3.437	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)C[S@@](=O)c1ccccc1	29389447	XZBCGUXXUAPSJX-RSXMVJAPSA-N	573.756	3.327	0	1	KGAF	
CCOc1ccccc1N1CCN(CCCCn2ncc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2=O)CC1	42890176	QMPCNZVILXLIAP-UHFFFAOYSA-N	569.106	3.453	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)c(F)c2)C(=O)O1)S(=O)(=O)c1ccc(CO)cc1	64436678	YLUWFXBGQPOTGC-NHKHRBQYSA-N	631.698	3.218	0	1	KGAF	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N\N=C2\CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5	65731312	AJPSBXJNFJCCBI-HNJBNLCWSA-N	650.776	3.275	0	1	KGAF	in-vitro
COc1cc(-c2nc(N3CCN(C(C)=O)CC3)ncc2C(=O)N(C)C2CCCCC2)cc(OC)c1OC	82143854	RJYWIKLPUYMUNB-UHFFFAOYSA-N	511.623	3.243	0	1	KGAF	
CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	82181099	YSLXPJJGTILRKG-YMPZKCBVSA-N	512.651	3.432	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95536542	CPUSLIQWJPPCAC-YXKTVTGNSA-N	798.933	3.342	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2cnc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O	95551500	IFWPPFDACLMPDI-AHEOVBRVSA-N	775.041	3.074	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1	95602398	PROAVNUGSAEHPP-JLELKNTQSA-N	613.719	3.385	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCCCC1	95901352	LAKKLMAURSLPRJ-PEHPGLIYSA-N	504.580	3.024	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C3/C(=O)Nc4ccc(I)cc43)c3cc(Br)ccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	96901725	RMGBEGVIANFVBL-RTHCJLLDSA-N	797.349	3.346	0	1	KGAF	
Cc1nc(NCC(=O)NC2CN([C@H]3CC[C@@](O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1	101657600	HRPXSIUYBAAHQX-QBNMFFNISA-N	520.581	3.456	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc(CN4CCCC4)nc(C(F)(F)F)n3)CC2)C1	118807961	LDFPVEUJEXWBDL-UHFFFAOYSA-N	619.656	3.455	0	1	KGAF	
CO[C@]1(CC[C@@H](C)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	118936831	BDENGJXHUIIQRH-NENAEVFZSA-N	608.813	3.435	0	1	KGAF	endogenous,in-man
Cc1ccc(-n2nc(C3CCN(C4CN(C(=O)OCCF)C4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1	142430049	HUUVIFWEILTBEC-UHFFFAOYSA-N	546.607	3.445	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccs1	169319383	GRQGOTDUULJPEJ-UYSGMIOUSA-N	804.020	3.283	0	1	KGAF	
CS(=O)(=O)c1ccc(Oc2cc3cc(-c4ccc(CCC(=O)O)cn4)[nH]c3nc2CN2CCCC2=O)cn1	209685365	LXDIYUQRDSIZEO-UHFFFAOYSA-N	535.582	3.355	0	1	KGAF	
CC(=O)[C@]1(O)CC[C@]2(O)[C@@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@@]12C	257498315	NXDYHYDLOHUSEW-KQXWGTKASA-N	510.627	3.095	0	1	KGAF	
CO[C@]12CC[C@](C)(O1)[C@@H](OC(=O)CCc1cn(C)cn1)C[C@H]1[C@@H](C)CC[C@H](C(C)C)[C@H]1C=C2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O	299814151	CJPXZDIPYAHXCN-FMVRTUQHSA-N	662.821	3.467	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O	299857418	CVDUKFSEKHYCQK-BAKHARCTSA-N	740.987	3.232	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c(N)ccnc3[nH]2)c(C)c1	586931793	FERQXDIUTWLQKZ-SFHVURJKSA-N	544.682	3.314	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1	586952174	DGWLPCKEYUMZAX-AWEZNQCLSA-N	500.503	3.176	0	1	KGAF	
COC(=O)c1ccc(-c2ccccc2[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1F	587291576	RHDRAGZXRLXFMH-VWDUUNGPSA-N	688.657	3.404	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc3c(c(O)c2C(=O)c2c(O)cc4c(c21)O[C@H]1O[C@@]4(C)[C@H](O)[C@H](N(C)C)[C@@H]1O)[C@H](O[C@@H]1O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]1OC)C[C@@](C)(O)[C@H]3C(=O)OC	587467624	BFPFOBWDYFPUKN-SXAWSMARSA-N	964.027	3.474	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587508918	GJUQNDXUTUCOSD-VTDRKZPZSA-N	767.928	3.394	0	1	KGAF	
CCN1C=C(C(=O)NCCC(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3	587769460	NOZWVERGEORMNH-CANCMXDXSA-N	546.393	3.409	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1cnc(S(=O)(=O)c2ccc(C)cc2)s1	961946132	BEXNLJVUJXVNJU-UNCTUWKVSA-N	618.737	3.065	0	1	KGAF	
COc1cc(F)c([C@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1Br	961957153	ZVGRVGUWQOHESA-KYPHJKQUSA-N	584.442	3.378	0	1	KGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3cnc(N4CCC(Cc5ccccc5)CC4)s3)N2C(=O)[C@@H]2CCCN12	963213826	HOOSVQSASRWSOS-HFMPRLQTSA-N	502.644	3.173	0	1	KGAF	
COC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc([C@]4(c5ccccc5)c5[nH]cnc5C[C@H]5C(=O)N6CCC[C@H]6C(=O)N54)ccc32)cc1)C(=O)OC	963220017	KRRZSFQIXZWELV-KLVSQCDISA-N	735.819	3.420	0	1	KGAF	
CC[C@@H](C)N1CCN(Cc2ccc(-c3cc(=NS(=O)(=O)c4cc(N5CCOCC5)cnc4OC)cc[nH]3)cc2)CC1	1857749270	FSMIAKHLNZRKKJ-HSZRJFAPSA-N	580.755	3.128	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@@H]2O[C@@]34CC(=O)O[C@H](c5ccoc5)[C@]3(C)[C@H](O)[C@@H](C(=O)[C@@H]4C)[C@@]21C	2356336004	GIFDVMDUUPUHDE-UGRCFOFUSA-N	546.613	3.155	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(=O)c2ccco2)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H](OC(=O)C(C)C)[C@H](OC(=O)c4cccnc4)[C@]12COC(=O)C(C)C)[C@@H]3OC(C)=O	2356424359	SOGJLGVGJBDBSD-IPVXQOGASA-N	757.786	3.375	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@H](O)[C@@]1(OC3(C)C)[C@@H](C)C[C@@H](OC(=O)c1ccccc1)[C@H]2OC(C)=O	2356485237	YBVKMVCZNISULF-GUCMOJDVSA-N	652.693	3.429	0	1	KGAF	
CCCCCC[C@H](O)C(=O)CCCCCCC=C[C@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)[C@](O)(CC(=O)O)C(=O)O	2356553776	KYQBNVOUKLJJOV-RXDUGQIKSA-N	607.697	3.208	0	1	KGAF	
Cc1ccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1	61923134	OKBCXQJLCMYJOC-OAQYLSRUSA-N	519.627	3.458	0	3	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(C)cc4)cc3)[C@H](C(C)C)C2=O)nn1	72136070	ZOQVYSYIXHNJIG-HHHXNRCGSA-N	555.701	3.073	0	3	KGAF	
COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)cc1	758320	NLEUMFFTDKKTFE-AREMUKBSSA-N	507.631	3.287	0	1	KGAF	
CC(C)C[C@H](N[C@H](CCc1ccc(O)cc1)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	13903158	VPYRQVBWFJEUQC-HJOGWXRNSA-N	531.546	3.126	0	1	KGAF	
COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OCCN3CCOCC3)c(OC)c(OCCN3CCOCC3)c2)cc1	26274379	OYYTVRHUXDYSDJ-LHEWISCISA-N	704.773	3.253	0	1	KGAF	
C[C@H](O)COc1nc(N(C)Cc2ccccc2)c2nc(OC[C@@H](C)O)nc(N(C)Cc3ccccc3)c2n1	28457908	JCDLUXGSCQIUGM-BGYRXZFFSA-N	518.618	3.212	0	1	KGAF	
COc1cc(CN(Cc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)ccc1C(F)(F)P(=O)(O)O	28527624	AJBKTUZNIXGUJQ-UHFFFAOYSA-N	678.625	3.027	0	1	KGAF	
COc1cc(F)c2ncc(Cl)c([C@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1	34211206	WRZNREGWPSFULC-OAQYLSRUSA-N	502.974	3.490	0	1	KGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C(C)=C[C@]3(OC(C)=O)C[C@@H]2C)CC1	40409237	MGMRQABEGQLUFM-FJXMOPAFSA-N	509.647	3.116	0	1	KGAF	
Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(CCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O	43120787	LVQDPXHGLLUJTK-UHFFFAOYSA-N	549.697	3.306	0	1	KGAF	
COc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCO)n(C)c4)n(C)c3)cn2)cc1	59062431	YLCQYCINTQSQAJ-XBXARRHUSA-N	542.596	3.164	0	1	KGAF	
O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@H]4CC[C@@H]3COC4)n2)cc1)Nc1ccnc(Cl)c1	64527957	RCBPKJSWTWFJMU-BGYRXZFFSA-N	522.997	3.435	0	1	KGAF	
COc1cc(OC2CCN(S(C)(=O)=O)CC2)ccc1CC(=O)N1CCC(N2C(=O)CCc3ccccc32)CC1	84587960	FAVRBEXAAWYPRQ-UHFFFAOYSA-N	555.697	3.011	0	1	KGAF	
COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(CCNC(=O)OC(C)(C)C)C4)CC(=O)N32)cc1OC	84597080	PJDAELFJPWFTQG-WIISGGPLSA-N	603.720	3.469	0	1	KGAF	
CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O	84620144	KKGLEIUDOLMDID-RKZHYGFVSA-N	648.741	3.417	0	1	KGAF	
O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@@H](O)[C@](CO)(CC1=Cc2ccccc2CC1)O3	85593518	IYUWAOFWKNLUGD-MPGAWZFDSA-N	544.556	3.438	0	1	KGAF	biogenic,in-vitro
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCN(C)C	95542407	HWCYPEFIPSPMQP-AWSJBNSNSA-N	768.034	3.480	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95611934	CPUSLIQWJPPCAC-UTKBRUCKSA-N	798.933	3.342	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95772946	SGMICWNHOXKECI-WYEJZRMESA-N	615.671	3.446	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1	95832775	FZDXLENYXHKFRO-BATDWUPUSA-N	629.736	3.414	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)c3ccncc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95859794	RWCQFJGOOHAVAK-DPOKWSEZSA-N	564.643	3.252	0	1	KGAF	
O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@H]4CC[C@H]3COC4)n2)cc1)Nc1ccnc(Cl)c1	101366778	RCBPKJSWTWFJMU-PMACEKPBSA-N	522.997	3.435	0	1	KGAF	
CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)c3coc4ccccc34)C2)n(C)n1	103238614	VCBRPPHTBLKJJL-BWKNWUBXSA-N	531.588	3.240	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)CCOc3ccc(F)cc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105112271	OKBBCCOGYMKUCH-QFIPXVFZSA-N	568.650	3.230	0	1	KGAF	
COc1ccc(OC)c(CC(=O)N2CCN(c3nc(NCCCn4ccnc4)c4cc(OC)c(OC)cc4n3)CC2)c1	105114407	ZINMZMTWLOJLLO-UHFFFAOYSA-N	575.670	3.254	0	1	KGAF	
COCCOCCOCC(=O)N[C@@H]1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc(OC)c(OC)cc3n2)C1	105130062	DDVNKYBPSDCIQB-AREMUKBSSA-N	622.767	3.098	0	1	KGAF	
COc1cc(OC)cc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@H]3CCCO3)C2)c1	105228329	POURMLYFVQLBPU-OAQYLSRUSA-N	571.634	3.315	0	1	KGAF	
CC(C)[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCC(C)(C)C	150544570	NMTBBFYQVQYIIU-XGOHGCCSSA-N	672.676	3.272	0	1	KGAF	
CC(=O)c1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)cc1	150568285	DJKJNQXZDZNJFO-NJMTUYGZSA-N	854.962	3.455	0	1	KGAF	
O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H](O)Cc3ccccc3)s2)s1)[C@@H](O)Cc1ccccc1	169697765	ZKZYTFIPAKLAES-BGYRXZFFSA-N	552.682	3.039	0	1	KGAF	
COc1cccc([C@@H](CO)C(=O)Nc2nnc(CCSCc3nnc(NC(=O)[C@@H](CO)c4cccc(OC)c4)s3)s2)c1	169698086	ZBXKIKIGRPHFBH-RTWAWAEBSA-N	630.774	3.312	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOC[C@@H]2CO)NC(c2nccs2)=N[C@@H]1c1ccc(Cl)cc1Cl	211029219	XVQYLXCCZQNJKO-IFXJQAMLSA-N	511.431	3.051	0	1	KGAF	
CNCCn1cc(-c2ccnc(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2[C@H]2C=NOC2)CC1	219732440	VIWNTZJRUNRPFK-KRWDZBQOSA-N	515.544	3.039	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	299809119	GMGOPZZKAHHDDM-KIYWWUOHSA-N	955.310	3.368	0	1	KGAF	
CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	299818163	UTTLXGDLSXWDJI-XACBLFPBSA-N	729.949	3.282	0	1	KGAF	
O=C(N[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)c1ccccc1	299841267	YWGDHZFZFODMHS-GIWBLDEGSA-N	580.439	3.358	0	1	KGAF	
CCCN(CCCNC(=O)COc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1)CCc1cccc2c1CC(=O)N2	299860332	GMHBQXBXDPKIOX-UHFFFAOYSA-N	652.760	3.351	0	1	KGAF	
N=C(O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2cc(OCCO)ccc21	473164982	KSJWTCCKXIXVLU-IFZYUDKTSA-N	529.956	3.457	0	1	KGAF	
COc1cc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2cn1	587181333	YIELRYTZLFOCAL-SNVBAGLBSA-N	536.111	3.124	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(CN3CCOCC3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203615	FVCVZIGQFHNGKE-VLKRCARLSA-N	630.746	3.417	0	1	KGAF	
Cc1cc(Br)cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1OC(F)F	587289899	RANTXALLNXFAME-RBECESFLSA-N	681.435	3.310	0	1	KGAF	
COC(=O)c1cc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)ccc1F	587291726	ULFVPMBANLKUOO-ONHYMHIXSA-N	674.630	3.230	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(COC(=O)[C@@H](N)Cc3ccccc3)nn1)CC2	653847642	IGAYTAFLBYKMMF-DQEYMECFSA-N	586.645	3.489	0	1	KGAF	
COc1cc(OC(C)=O)c(-c2oc3cc(OC)c(OC)c(OC(C)=O)c3c(=O)c2OC)cc1OC(C)=O	685935569	NBLAUBWQTWCZNO-UHFFFAOYSA-N	516.455	3.270	0	1	KGAF	biogenic,in-vitro
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1c(F)ccc(C)c1F	961950897	NATSCKISTIGZAA-JCYRPKCISA-N	507.537	3.054	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@]2(CCN3C(=O)CC[C@@H]3C2)N1C(C)=O	963318011	RXVXPHKJCBOWJY-LDVIAKPHSA-N	706.774	3.470	0	1	KGAF	
Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)c2ccccc2N(Cc2ccccc2)C(=O)[C@@H]1c1cc(O)n[nH]1	963548485	FXCUUPMLKLEBIC-YRKLHJTHSA-N	510.550	3.302	0	1	KGAF	
COc1ccc(-n2cc([C@]3(C)N[C@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)Cc4ccccc43)cn2)cc1	963699048	BCEYVGUUMMTOTF-VWYPKUQYSA-N	526.593	3.176	0	1	KGAF	
CN(C(=O)CN(CC(=O)O)Cc1cccc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1Cl	1772571711	VXUXTHVOMJPHIK-UHFFFAOYSA-N	567.986	3.112	0	1	KGAF	
C[C@H]1Cc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CN1S(C)(=O)=O	1772577227	BNECLYPVBLBWJE-ZDUSSCGKSA-N	517.549	3.186	0	1	KGAF	
CCOc1cc(C(=O)NC2CCNCC2)ccc1N=c1[nH]c(=Nc2ccccc2P(C)(C)=O)c2cc[nH]c2[nH]1	1857595530	BWJGNXWLLYXPBF-UHFFFAOYSA-N	547.600	3.417	0	1	KGAF	
O=c1n(-c2ccc(C(F)(F)[C@@](O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cnn1C1CCC(F)(F)CC1	1857647111	KTIQNFCLKUOYBE-JOCHJYFZSA-N	554.455	3.124	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2C=CCNC(=O)[C@H](Cc2cccc(OC)c2)NC(=O)C2(CCCC2)NC1=O	1857743555	VAXUDTHJJWPZNC-HTZJHERLSA-N	576.738	3.378	0	1	KGAF	
CC(=O)OC(C)(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12CO	2356306420	BNULSESSHFNLQU-DJRXNSDCSA-N	524.739	3.429	0	1	KGAF	
CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]1[C@]2(C)CC[C@H](OC(C)=O)[C@@]1(C)COC(C)=O	2356332986	LJJAQHAGUJRDBC-OGJKSLHXSA-N	540.650	3.107	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]24C(=O)O[C@]5(C)[C@@H]2[C@@H](C[C@@H]34)O[C@@]52C[C@H](C)C(C)(C)O2)C[C@H]1O	2356400387	XXBHLYMBYQEHIT-HPKLGGHHSA-N	532.674	3.354	0	1	KGAF	
C[C@H]1[C@]2(O[C@H]3C=C4[C@H]5CC[C@H]6Cc7nc8c(nc7C[C@@]6(C)[C@H]5C[C@@H](O)[C@@]4(C)[C@]31O)C[C@H]1CC[C@H]3C4=C[C@H]5O[C@]6(O[C@@](C)(CO)C[C@H]6C)[C@@H](O)[C@@]5(O)[C@@]4(C)[C@@H](O)C[C@H]3[C@@]1(C)C8)O[C@](C)(CO)C[C@@H]2O	2356403223	CMSVQVJAHCFCON-NSWMSLMQSA-N	945.204	3.382	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)NCCCN(C)C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	2356611798	KTISMPRPMWTYRV-NEKDWFFYSA-N	568.715	3.367	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c([C@H](C3=CCNC(N)=C3)[C@@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C	2356859799	TYORXQDFPGTLEJ-VXQMPNGUSA-N	618.683	3.477	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc2cnnn2CCCC1=O	72141709	GHLJLHKVBJDFKH-CZSZKKDXSA-N	551.648	3.154	0	3	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1	199742837	AGAUGJAWSRYBJR-VBOGEWPWSA-N	577.722	3.383	0	3	KGAF	
CCOC(=O)C[C@@H](NC(=S)NC(=O)c1ccccc1)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1	14979675	PGZAEDVIVLBVDR-SYZPNSHSSA-N	528.627	3.075	0	1	KGAF	
CC(C)O[C@H]1[C@@H](COC(=O)CCCC(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1OC(C)C	26254299	MLTIRIPPEVCTBF-VJUFMYLKSA-N	612.640	3.460	0	1	KGAF	
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)CCc4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	26286847	PCNFZCCMPWCVOO-QDGRSLPRSA-N	676.759	3.266	0	1	KGAF	
CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@@](C)=O)cc4)COC[C@@H]3[C@@H]2c2ccc([S@@](C)=O)cc2)CC1	29253594	KNSWALGXILFJCS-SYIPRPIQSA-N	554.782	3.242	0	1	KGAF	
C[C@H](Cc1ccc2c(c1)OC(C(=O)OC[C@H]1CCOC1)(C(=O)OC[C@@H]1CCOC1)O2)NC[C@H](O)c1cccc(Cl)c1	29561077	AMOLEAUVLPOKDK-WKRWEBJKSA-N	590.069	3.221	0	1	KGAF	
N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1	34689225	JYJDBVCYQJCOFY-MHZLTWQESA-N	581.787	3.020	0	1	KGAF	
CCCC[C@H](CC)CNC(=O)C[C@@H](NC(=O)[C@@H](CCCC)NC(=O)[C@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)O	37099209	VLPCGCZDGREOFJ-KVVRFYPFSA-N	684.724	3.137	0	1	KGAF	
CC(C)[C@@H](Oc1ccc(NC(=O)[C@@H]2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O	40421970	XIYCDKDVRFRZCO-LDLFBNOTSA-N	520.508	3.077	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N(C)[C@@H]3CCOC3)cc(-c3ccccc3)n2)CC1	49757009	CHHZSXIOHUMXCV-RSXGOPAZSA-N	653.733	3.402	0	1	KGAF	
C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@@H](O)CC(=O)NC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1	49844735	ZSJNKDSKAWTNOG-FWEOMDSASA-N	658.724	3.059	0	1	KGAF	
CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)C(F)(F)F)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1	84604893	WTXFMLFPFKCMHO-BTDFZRAWSA-N	607.674	3.201	0	1	KGAF	
CCN[C@H](CCc1ccnc(N)c1)COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O	85596608	LJTQIPYVUUCVQY-VIMGGMBISA-N	641.762	3.224	0	1	KGAF	biogenic,in-vitro
COc1ccc(CNC(=O)Nc2ccc(-c3nc(CS(C)(=O)=O)cc(N4CCOC[C@@H]4C)n3)cc2)cc1	88244433	KZAQHIMXNDHDBP-SFHVURJKSA-N	525.631	3.244	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)O2	95824999	RCXZWUYRMIXVKB-RLSLOFABSA-N	531.698	3.340	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@@H]3[C@H](CO)O2)cc1	95900310	WDVMFXWGGYMVKP-HFFYFMGZSA-N	509.603	3.460	0	1	KGAF	
C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N1CCC[C@@H]1C(=O)O	96300124	ROHLWINGUSSOET-JXAPWKTESA-N	695.814	3.107	0	1	KGAF	
CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C	104380157	DTBDCEDZWUFCAO-FIRMHMECSA-N	544.693	3.220	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O	169355487	RNGBIRVCMGFLJR-MAOXMGGLSA-N	542.673	3.246	0	1	KGAF	
CCc1nn(Cc2ccn(CC)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCOCC5)ccn34)c12	169706576	VYAWSTQXFZRJEY-UHFFFAOYSA-N	542.644	3.474	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@@H]3C(=O)C[C@H]2[C@@]1(C)C(=O)OC	238781835	JEPIEBDHKJYZEP-MBEGZSFPSA-N	517.663	3.472	0	1	KGAF	
NC(=O)C(=O)[C@@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]3CC[C@H]1C3)C1CCCCC1)C2(Cl)Cl	253664570	GJIHPKAZFQTPQC-XKSYLUEKSA-N	625.594	3.210	0	1	KGAF	
CC(C)(C)OC(=O)C[C@H]1CC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O	299813466	RNGBIRVCMGFLJR-ISJGIBHGSA-N	542.673	3.246	0	1	KGAF	
CC(C)C[C@H]1CNCCN1C[C@H](Cc1ccccc1)N(C)CCN1CCN(C[C@H](Cc2ccc(O)cc2)N(C)C)CC1	299827507	GBNMYUZOTLXVJH-AFEGWXKPSA-N	578.890	3.346	0	1	KGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@H](C)CN(C)C	299875319	CTLZALNOXFVSAM-NFKSOIJDSA-N	500.552	3.169	0	1	KGAF	
CC1=C(c2ccc3nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c4ccc(C)cc4)[nH]c3c2)NNC(=O)C1	586953159	PNYFLFFPOJFQJV-NRFANRHFSA-N	540.646	3.171	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(CNS(=O)(=O)c4ccc(F)c(F)c4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587135537	GHSLVEWNYYSBTB-UHFFFAOYSA-N	606.608	3.057	0	1	KGAF	
O=C(O)c1cccc2c1[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc(Cl)ccc1-2	587286676	SBTCBYMFCNPYIH-DCRJSWGWSA-N	675.042	3.172	0	1	KGAF	
Cc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)nn1-c1ccccc1C(=O)OC(C)(C)C	587300877	ZZPYZCGZOZUJFT-DPCMOAADSA-N	702.713	3.087	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OCc4ccccc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587307780	PLIGFOLGYRRBQD-ZRNVJYDMSA-N	628.630	3.216	0	1	KGAF	
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@@]31Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587580951	UGLMTUIYZLAVJI-JPCQTJEISA-N	709.704	3.400	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)N[C@H](C)Cc2ccc(F)c(Br)c21)C(C)C	587717036	KKHSSRGZWRGIAW-FUGFAOMTSA-N	824.717	3.229	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	587841087	PIUQOGOCNNSYBC-MCMMXHMISA-N	508.413	3.493	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)c1cnc(Cl)c(Cl)c1	961947039	DMKKILNFFLKHAN-VMODYCNZSA-N	541.435	3.344	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1ccc(-c2ccco2)nc1	961952933	QWQGSIAKWCKRJL-NSVAZKTRSA-N	524.577	3.123	0	1	KGAF	
CNc1ccc2c(cc1=O)[C@@H](NC(=O)CCC(=O)OCCCCO[N+](=O)[O-])CCc1cc(OC)c(OC)c(OC)c1-2	1857545229	VUCHWGCZXBCMAO-FQEVSTJZSA-N	573.599	3.197	0	1	KGAF	
CCCCCOC(=O)CC[C@H](N[P@]1(=O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1)C(=O)OCCCCC	1857774847	CONXOYAXWDTLRM-QHDPWBBESA-N	554.585	3.180	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCc1nc(C)cs1)[C@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356456053	PYIPOFJXWCZZCV-XBJOPHNTSA-N	517.655	3.095	0	1	KGAF	
COC(=O)C1=C2[C@]3([C@H]4C[C@H]5[C@@H](CC[C@H](C)N53)[C@]2(O)C4)[C@@H]2CC[C@H](OC(C)=O)[C@H](OC)[C@H]2[C@H]1C(=O)Oc1ccccc1	2356465229	KUDYWEJATPUNHI-FSDAPVLASA-N	565.663	3.041	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H]([C@H](C)O)CC[C@@]54O)C3)O[C@@H]2C)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1O	2356472371	VMHNLBLXFHNTGP-AXBFNSABSA-N	768.982	3.344	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@H](CC(C)C)C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)C=CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21	2356479314	LLZKJMREUXHIRU-YGXSLXPDSA-N	647.817	3.037	0	1	KGAF	
CCCCCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](O)[C@@H]2C(C)=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]12C	2356539531	RHQDEEDZJCZIOP-MYJXTPGZSA-N	564.672	3.318	0	1	KGAF	
CC(C)=CC[C@@H]1C[C@](C)(C=CC=C(C)C(=O)NC(=N)NCCCCNC(=N)N)[C@H](C=C(C)C(=O)NC(=N)NCCCCNC(=N)N)C=C1C	2356634666	JNQRDCZAPQMGAQ-NUHOQHIVSA-N	680.947	3.188	0	1	KGAF	
COC(=O)C[C@H]1[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)C[C@H]4[C@@]3(O)[C@@H](OC(C)=O)[C@H]3[C@H](OC(C)=O)[C@]1(C)C[C@@]32OC(C)=O	2356639576	VGUYBWJXTOTJBG-QVPXAPLASA-N	630.687	3.436	0	1	KGAF	
CC(=O)OC[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O[C@@H]2CC[C@]34C[C@]35CC[C@@H]3[C@H]([C@H](C)CC[C@H](O)C(C)(C)O)CC[C@]3(C(=O)O)[C@@H]5CC[C@H]4C2(C)C)[C@H]1O	2356645802	FSQVIVFLDAHNHN-KNVOBYTQSA-N	694.903	3.039	0	1	KGAF	
C[C@H](C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1[C@H](N)[C@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)CC[C@@H]1C(C)(C)CCC[C@]12C	2356684751	XEANNUUZOVZDTG-QIFYIYIMSA-N	724.033	3.119	0	1	KGAF	
CC(=O)O[C@H](C(=O)O)[C@H](OC(C)=O)C(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3cc(Cl)cnc3[nH]2)C[C@@H]1C(C)C	2356745363	UYEQTKAMZYDGOG-DUKFBQLDSA-N	549.024	3.073	0	1	KGAF	
C/C=C\C=C\C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@H]1C(N)=O	13478966	FJDLYCSGNTVBCI-AVMNXNMLSA-N	522.989	3.439	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	66156845	MPBVMMWROKAOHT-WZOHSFFVSA-N	607.776	3.019	0	3	KGAF	
O=C(OC[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1	14944079	PQWWKDOKHDWZBH-IBGZPJMESA-N	607.593	3.185	0	1	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@@H]2CCC(=O)N2)C(C)C)C(C)C)ccc1OC	14967713	BXRXSNOPXSYVNH-LROMGURASA-N	549.753	3.061	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1OC	27329940	DQCYYWKVEFPNIO-DHIUTWEWSA-N	511.619	3.159	0	1	KGAF	
COCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O	27872593	GQZKUHJUDVPPDA-NDEPHWFRSA-N	567.712	3.417	0	1	KGAF	
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC(CCO)CC2)C1	29345693	HEZVLCOQNCEDHI-KBMIEXCESA-N	524.687	3.283	0	1	KGAF	
CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2c1nc(S(C)(=O)=O)n2C	29477805	DBOFYPYOFJZIKZ-UHFFFAOYSA-N	517.619	3.421	0	1	KGAF	
COC(=O)c1ccc([C@H](NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCCN2CCOCC2)cc1	33913722	CRZLACLOVAPHHW-XMYOTBARSA-N	527.593	3.379	0	1	KGAF	
CC(=O)NCCCN(CCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(C)=O)C(=O)/C=C/c1ccc(O)cc1	38139491	NQYSRNXRKGHCHQ-JYFOCSDGSA-N	578.710	3.314	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	43409208	LBODADFUSMWQAZ-ZTFWEJPUSA-N	541.497	3.224	0	1	KGAF	
O=C(C[C@H]1CCNC[C@H]1Cc1cc(CN2CCCCC2)on1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	50966479	QEBJUYRPBPVXKT-FGZHOGPDSA-N	520.678	3.326	0	1	KGAF	biogenic
COCCCN1C(=O)CO[C@H]2C=CC(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@@H]21	64436439	YRPYLNFZCQQUNP-IUAHSIEASA-N	621.731	3.089	0	1	KGAF	
O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@]2(O)C1)C1CCC1	71335156	OPBXGPGUNNIKMO-AIYSXCBHSA-N	548.029	3.435	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCC(C)(C)N(C)C	82084364	SASQISXLGXVJFL-GOSISDBHSA-N	513.085	3.272	0	1	KGAF	
COc1cc2c(O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	82140820	RHISRMCUGWIJOZ-RHBRGQBASA-N	632.618	3.326	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2	82165930	OTGVZYXRZRMJEG-RCXJIHSJSA-N	543.753	3.166	0	1	KGAF	
CSCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82220187	UNNHIOMORKZYHO-PKTZIBPZSA-N	505.681	3.349	0	1	KGAF	
C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C)CC(C)(C)C	82236908	AHWHAFDYTKSGKL-KGVIQGDOSA-N	507.075	3.402	0	1	KGAF	
CCCCC[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)[C@@H](C)CC	83923143	CRIAYTZRPXXKCY-KGWJQZQOSA-N	534.606	3.090	0	1	KGAF	in-vitro
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	95544647	XGOFEAGVTCKQCQ-KVTLVKOLSA-N	833.081	3.285	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C	95608242	OBRHZWCYAVPXND-VTARNUGUSA-N	837.028	3.388	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C	95687907	HBGRBISSXVZFFG-IECBHUPTSA-N	512.607	3.310	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809918	FJCMZQMNRAVQQH-WDCWYOMISA-N	675.812	3.408	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95825916	JQTAMOVETDCWGS-HIRWGAFWSA-N	589.649	3.376	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95826619	UMLSKRZUIZLNCO-CEYNDMKZSA-N	514.667	3.158	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95847550	GRQQCURPJJKOPI-SEXOINJZSA-N	583.686	3.080	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O	95862475	BXGPGKFCBHJKLK-PBDKAQRYSA-N	538.670	3.235	0	1	KGAF	
CC(=O)N[C@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1	96142609	OLJMSXRNFOUYJF-MZNJEOGPSA-N	561.572	3.141	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1cccnc1	96270500	AAUPEPMDPIODPY-RRPUWOKSSA-N	502.059	3.151	0	1	KGAF	
COc1ccc(-n2nnc(CC[C@@H](O)CN3c4ccccc4[S@](=O)c4ccc(N5CCOCC5)cc43)n2)cc1	96922266	DRFSSGFHAHPDLK-NMKYRHBASA-N	546.653	3.119	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1N(C(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939072	OLXHCSMVOYEFNM-KZQOYIJHSA-N	601.748	3.351	0	1	KGAF	
CN(C)CCOC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	104964636	RTZJTVKWGFNDOW-JOCHJYFZSA-N	566.611	3.370	0	1	KGAF	
COc1cccc(C[C@@H]2CC[C@H]([C@@H](O)CNC(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)N2)c1	138342264	SVEAFVVOJHTSHZ-VYIBGDTDSA-N	608.761	3.036	0	1	KGAF	
NC(=O)c1ccc(NS(=O)(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)c(S(N)(=O)=O)c1	147071184	AJYPNMPWEAMMQR-UHFFFAOYSA-N	500.385	3.208	0	1	KGAF	
N#Cc1cc(S(=O)(=O)C2CC2)c2cnn([C@H](CC3CCOCC3)C(=O)Nc3ncc(F)s3)c2c1	149930165	XLQHBYCHEWPRHA-GOSISDBHSA-N	503.581	3.436	0	1	KGAF	
CC(C)C[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(N)=O)C(C)C	169348901	VOSUPDOPDSAAPZ-HMCFYJSVSA-N	582.742	3.068	0	1	KGAF	
CO[C@H]1CN(c2nc(-c3nc(C)no3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	201039346	FIRYDPKYDLSKDT-ZJUUUORDSA-N	515.379	3.167	0	1	KGAF	
CC[C@]12C=CCN3CC[C@@]4(c5cc(Br)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)OC)[C@@H]1O)[C@@H]32	208296867	KLFLRQCBHNVDIF-SFAHORAUSA-N	679.612	3.042	0	1	KGAF	
O[C@@H]1CO[C@@H]2[C@H](Oc3nc4nc(-c5ccc(-c6ccc(-n7cc(C(O)(O)C(F)(F)F)nn7)cc6)cc5)c(Cl)cc4[nH]3)CO[C@H]12	220856185	PAQIMSSSZHUXFC-FAYOUJPWSA-N	630.967	3.132	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C[C@@H](O)CN1Cc2ccccc2C[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C)C(=O)NC(C)(C)C	253861468	BYOWPXHGRRGXTL-XJZSZEIDSA-N	718.984	3.312	0	1	KGAF	
NC(=O)[C@@H](c1cocn1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O	299868486	RMRHTXFKXWUOFV-ZWDAVXSWSA-N	513.476	3.134	0	1	KGAF	
COC(=O)c1ccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1OC	586953401	TWAUHNYNBHGTKV-SFHVURJKSA-N	518.592	3.211	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)OC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204149	IUBNSBJGOQQVPH-PIHNYQAJSA-N	589.649	3.371	0	1	KGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)c1	587232264	VJYKGALZLMCZIO-UHFFFAOYSA-N	551.625	3.320	0	1	KGAF	
COC(=O)c1ccccc1Sc1c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C(F)(F)F)nn1C	587290010	SFGUZGKYXAVLMD-AIBJIVMRSA-N	760.696	3.327	0	1	KGAF	
COc1cccc(-c2nc3sccn3c2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587320113	DTQOKPDDCNLWKO-WFLBMBDUSA-N	674.684	3.022	0	1	KGAF	
COCCCN1C[C@]2(c3cc(S(N)(=O)=O)sc3S1(=O)=O)c1ncccc1C[C@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21	962479618	ZNWPHVGBESYPBY-SYBRLPANSA-N	724.839	3.335	0	1	KGAF	
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)N2CCCC2)CC[C@H]1C	1857550388	DAADLXSAUBECHC-KPNJXHLVSA-N	964.244	3.155	0	1	KGAF	
CCN1C[C@]2(CC)[C@@H]3C[C@H]4[C@H](OC(C)=O)[C@@]56CC[C@@H](C[C@@]5(O)[C@]3([C@@H](OC)C[C@H]2O)[C@@H]41)[C@@H]6OC(=O)c1ccccc1	2356356227	YROYERYZKWCGSI-RCMRJMPESA-N	553.696	3.191	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(O)cc([C@H]3c4c(C=Cc5ccc(O)cc5)cc(O)cc4O[C@@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@H]1O	2356620790	FEAOPDJXSSIJJA-QGUDHPHESA-N	616.619	3.124	0	1	KGAF	
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	2356747891	FHGXOSLYDKHPCO-BRNQFNDOSA-N	568.586	3.223	0	1	KGAF	
CN[C@@H](Cc1cc(I)c(OC)c(I)c1)C(=O)NCCc1ccccc1	2356799933	PMDBGYWBEYUQSV-KRWDZBQOSA-N	564.205	3.394	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O)[C@H](CC(=O)O)CC1=CCNC(N)=C1	2356837950	LORZHRUXVRUJCW-LBHUPCFGSA-N	641.762	3.496	0	1	KGAF	
COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccccc3)CCNCC2)C(=O)O)cc1	13488151	XWPPXDLAKCOOIP-DEOSSOPVSA-N	522.623	3.070	0	1	KGAF	
O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3ccccc3C2=O)CC1	13986531	DCLWQEKIJZKZQP-XMMPIXPASA-N	513.015	3.275	0	1	KGAF	
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	15954799	XMYMZDKWHHSENA-DHIUTWEWSA-N	528.650	3.458	0	1	KGAF	biogenic
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	15955257	GOMJZVKTHZVSTF-DHIUTWEWSA-N	528.650	3.458	0	1	KGAF	biogenic
CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C	27711192	UAIBALKKMJGUMP-DQEYMECFSA-N	629.707	3.082	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CSCCN(Cc2ccc(-c3ccccc3)cc2)C1=O	28755688	XBOIUBJSXZDSHM-SVBPBHIXSA-N	597.630	3.133	0	1	KGAF	
O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(OCC(=O)O)c(C(=O)O)c2)cc1	29051288	AYJJMFZZSWZQFV-UHFFFAOYSA-N	613.626	3.221	0	1	KGAF	
C[C@H]1CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C[C@@H](C)O1	35985971	BQBAVNBXWBYXIF-DMPWYTOCSA-N	514.026	3.423	0	1	KGAF	investigational
CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3OC(=O)c3ccccc3)CO[C@H]12	49694550	WAMQUJLKAYPGTR-BKKFENPESA-N	532.501	3.380	0	1	KGAF	
CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCC(CO)CC2)CN3c2ccccc2)cc1	66251141	HKEVZDBLHBQADG-UHFFFAOYSA-N	546.712	3.496	0	1	KGAF	
CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	67906328	YCZAEBFSTKVRIP-WPMCRGPISA-N	580.803	3.153	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CC(=O)NC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1	71332163	YVNHFWMUAVQHFQ-SHQCIBLASA-N	538.714	3.054	0	1	KGAF	
O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)[C@H]1CCCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F	95581529	NQFRITQTCVVWDE-SXOMAYOGSA-N	565.605	3.127	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(OC)cc2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95610981	XDJIXCRURCOZMR-MCJVFPJHSA-N	737.928	3.317	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95846360	YDWWAWIBCYMHMJ-DGGJZMOXSA-N	544.653	3.134	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(C)(=O)=O)cc2C1=O	95847695	CDDVQLFIGWDKFX-DGGJZMOXSA-N	543.608	3.429	0	1	KGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95898893	JTCZGLOUSBJUER-HOIFWPIMSA-N	553.530	3.337	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H]1CCC[C@@H]1C(N)=O)[C@@H](C)CC	96300173	SGDAUSXMFBMTLE-XTNZNOHYSA-N	735.883	3.117	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(Cl)cc2F)CC1	104215785	CIKXAHUVKIVYTO-UKILVPOCSA-N	502.034	3.391	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104615037	YCWVKCCTSJFRSC-IZLXSDGUSA-N	605.688	3.484	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626744	OPZFSMIKCIRTNI-WDYNHAJCSA-N	589.689	3.330	0	1	KGAF	
COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1	115202700	SLMALBSPTNEMAK-UHFFFAOYSA-N	535.674	3.140	0	1	KGAF	
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)N3Cc4c(F)ccc(F)c4C3)CN2C1=O	150602823	MJGVUOVKTLGETI-HHRYQRFHSA-N	749.834	3.283	0	1	KGAF	
C[C@@H]1O[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@@]6(O)[C@@H]5CC[C@@H]4C3)O[C@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1	169637781	WDJUZGPOPHTGOT-DBNKSLJHSA-N	764.950	3.247	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)N[C@@H](C)[C@@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(OCc3ncccn3)cc12	210866369	LOJBCJLLPUCZPJ-XYFBZNMDSA-N	571.465	3.296	0	1	KGAF	
COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCC(=O)N2C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CC1	253991575	OZSPQIYMNXAPKP-LCXINAFSSA-N	510.679	3.058	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@H]6OC[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1	255264496	SHGCFQDGGXDIFG-ZGYGWKLCSA-N	736.940	3.133	0	1	KGAF	
COc1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cc1OC	587139886	RIOMQOBFZMJZFG-UHFFFAOYSA-N	500.346	3.170	0	1	KGAF	
O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587230804	JEIFQLQUSYVYDO-UHFFFAOYSA-N	521.599	3.473	0	1	KGAF	
CC(C)Oc1cc(Br)ccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281688	IHJJJTZMNPTHRJ-CVIZDBQZSA-N	659.482	3.187	0	1	KGAF	
Cc1cc(Br)ccc1-n1cccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282434	OWYDFZRCJQOTSM-PUJFXAHDSA-N	680.504	3.499	0	1	KGAF	
CCOc1cc(Cl)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCC	587285184	ORRGYQGSYBYZPZ-JQEKMVKZSA-N	645.057	3.088	0	1	KGAF	
COc1cc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1SC(F)F	587289490	NLNHEVJVBUNYKS-YPWUWXPASA-N	648.633	3.135	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc4cccc(Cl)c4nc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291440	OSCGPVXDBCAXLR-YDVNPAECSA-N	642.444	3.492	0	1	KGAF	
CN(C)c1cccc2c1CCN(C(=O)O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C1)C2	1857742621	GXSLZKOPQGTFKY-NSYVBPPISA-N	770.950	3.114	0	1	KGAF	
CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@]2(CCc3c(OC)c(O)c(OCCc4ccccc4)c(O)c3C(=O)OC2)[C@H](O)[C@H](O)[C@@H]1O	2356350587	FPDQLJHXZYYPOK-GUBKKDEPSA-N	826.897	3.103	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H](C)[C@]2(O)[C@@H]3NC(=O)C[C@]3(C)[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@H](C)[C@@H]1O[C@@H]1C[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1O	2356367477	FGFVPYSTRAPSCT-IRGTUZRBSA-N	705.930	3.241	0	1	KGAF	
CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)C(=O)[C@H](OC(C)=O)[C@H]1[C@]2(C)CC[C@H](OC(C)=O)[C@@]1(C)COC(C)=O	2356549250	WJSWULVNRNZNEC-YBDIDJONSA-N	538.634	3.315	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2OC(C)=O	2356562287	TUFFPVGNIUQUNL-FYTDRVHNSA-N	806.987	3.031	0	1	KGAF	
CCCCCC=CC=CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@@H]2OC(=O)C=CC=CC[C@@H](O)C=CC=CCCCCC)[C@@H](O)[C@H](O)[C@H]1O	2356579268	WHBQKCNBNMZYEO-PJPXMHEASA-N	858.975	3.429	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C	2356768345	OKWFLKIFQAURIN-OWCNLOMBSA-N	651.808	3.225	0	1	KGAF	
CC1=CCc2cc(OS(=O)(=O)O)c3c(c2S(=O)(=O)O)[C@H](O)[C@@](C)(CCCC(C)=CCC1)[C@H](O)O3	2356786814	BCBFZBVLLOSASF-BHDDXSALSA-N	518.606	3.265	0	1	KGAF	
COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2c(NC(=O)NC4CCCCC4)ccc(=O)n2C3)cc1	25434875	SLEDBWKTGFLADI-MSOLQXFVSA-N	500.621	3.119	0	1	KGAF	biogenic
CCC(CC)Nc1nc(Cl)c(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O	27329123	ZIHUXWNEJVPTTP-UHFFFAOYSA-N	540.024	3.045	0	1	KGAF	
COc1cccc([C@H]2O[C@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC	27523279	JCHYHJUTOPKYNB-PNDGYVOYSA-N	549.020	3.176	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@@H](C(CC)CC)CCN1C(=O)[C@H](NC(=O)[C@H](N[C@@H](O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1	28104411	ZVMLIIDMIWZBNT-HJBQTKLJSA-N	711.949	3.323	0	1	KGAF	
COc1cc2c(N3CCN(C(=S)NCc4cnc(C)cn4)CC3)ncnc2cc1OCCCN1CCCCC1	28383982	MBMKNEGOAUNGDW-UHFFFAOYSA-N	550.733	3.188	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1CCN(Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1	28523037	MWRCZRAFVXJXHL-LQJZCPKCSA-N	633.797	3.160	0	1	KGAF	
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4ccccn4)ccc3OC(C)(C)[C@H]2O)cc1	28706604	UVWFRVSWZOPUFQ-RPBOFIJWSA-N	509.628	3.168	0	1	KGAF	
C[C@@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29554976	BAJZSMOBTNDNNM-FQRUVTKNSA-N	540.620	3.030	0	1	KGAF	
CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C	34804732	UIUWSHIRBDIYGM-QLEUBDALSA-N	654.874	3.472	0	1	KGAF	in-vivo
CN1C(=O)[C@H](Cc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)CCC(=O)O)ccc21	40394910	ZTYWJMWXLRUXNE-DEOSSOPVSA-N	500.555	3.335	0	1	KGAF	
COc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Sc2cccc(N(C)C)c2)CC1	40938409	XCISKIZFGMYESY-QFIPXVFZSA-N	521.687	3.220	0	1	KGAF	
CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(C/C=C(\C)C[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2	49707853	URVFBXDOJGAXFG-QNTQQXPVSA-N	632.703	3.342	0	1	KGAF	
Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)co1	82071416	ZWHYHYCTPBCXAM-JTHBVZDNSA-N	506.628	3.467	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)c3cc(F)ccc3C)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	82118678	VJNNDXKLOKUXRS-HXUWFJFHSA-N	524.597	3.407	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC	82218952	ATYXHAQWMGWJQQ-IEZKXTBUSA-N	512.647	3.142	0	1	KGAF	
C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C)CC(C)(C)C	82236609	PVRQBDXJFFSZQK-LVCYWYKZSA-N	507.075	3.402	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	95627899	UTTLXGDLSXWDJI-OTELOYJSSA-N	729.949	3.282	0	1	KGAF	in-vitro
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95754841	VIKNVZKFDDFNEG-FYQCMVGJSA-N	609.189	3.090	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95810007	KXWRGXLXIQTPBT-VDWGHMIBSA-N	683.832	3.071	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1	95846472	XSAPARVONWBHKR-WYNJNVBPSA-N	625.810	3.174	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)C3CC3)cc2C1=O	95852750	QYYXGHRGMRCFCC-YPBQGGFRSA-N	538.601	3.148	0	1	KGAF	
COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCC(=O)N2C(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1	101086009	OZSPQIYMNXAPKP-AHCIIZGASA-N	510.679	3.058	0	1	KGAF	
C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN)c1ccccc1	104365445	JOCMVYJVTWLACW-ZFWHIUCFSA-N	570.134	3.243	0	1	KGAF	
CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O	104383055	LTVWNPRPCWUGGT-BMOUEYTDSA-N	505.059	3.468	0	1	KGAF	
CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	104459125	XJVYNUWJAWLRQE-SSEXGKCCSA-N	622.786	3.282	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cc(OC)c5ccccc5n4)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105129561	HKEKDKMYMDVPLF-PGRDOPGGSA-N	585.665	3.293	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	165721574	QSJPVPPPZPYHBP-HVQBEUSNSA-N	701.887	3.165	0	1	KGAF	
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	169362126	DGJYXRGKFXEUEM-QTYUJLANSA-N	822.046	3.026	0	1	KGAF	
COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CC(C)(O)C1	199803522	WGSFAUPZFSOEDJ-AMGIVPHBSA-N	586.668	3.437	0	1	KGAF	
C=CC1=C(C)[C@H](Cc2[nH]c([C@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)[C@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O	257429961	GVQYIMKPSDOTAH-OUWPPHQMSA-N	716.744	3.149	0	1	KGAF	endogenous,in-man
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N(C)C)c2cccc(O)c2C)cc1	299862609	JXVLREOFSKUYIO-BHDXBOSCSA-N	654.830	3.039	0	1	KGAF	
CCn1cc([C@@]2(c3nn(CCN(C)C)c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1	473130595	LBSICHKGZQMHLT-AYWVHJORSA-N	582.644	3.199	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Br)cc(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281684	IEOHJSXMGOHSAE-ABPSVTMWSA-N	680.298	3.162	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(I)ccc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293747	ONJALSIQPGXJCP-RNPBDUJBSA-N	727.298	3.004	0	1	KGAF	
C[C@]1(c2cccc(-c3cc(F)cc(C(=O)O)c3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293928	LKPXIHDFHFODGZ-KQIFFABSSA-N	674.630	3.316	0	1	KGAF	
C[C@@]1(c2ccc(-n3cnc4ccccc43)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587297851	GZTGXQYBUDVKTF-CBECFOCPSA-N	652.656	3.150	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2nc4ccccc4n2Cc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587299326	QUBLKIVXRCKABR-YRQNYXDJSA-N	652.656	3.035	0	1	KGAF	
Cc1cc2cc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)oc2cc1C	587313079	AWXQGFSRQUXFSN-CMGOAQFESA-N	604.608	3.174	0	1	KGAF	
CCc1ccc([C@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587319002	VCHMLVNEXFYOEJ-PJQFBJQMSA-N	676.696	3.162	0	1	KGAF	
N=C(N)NCCC[C@@H]1N[C@H](CNC(=O)[C@H]2Cc3ccccc3S2)CCN(CC(c2ccccc2)c2ccccc2)C1=O	1772626760	XVPMGIRBGMTATF-BTIIJPOSSA-N	584.790	3.474	0	1	KGAF	
C=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2c(C)ccc4n[nH]cc24)C3)CC1	1857572215	VEJDAQRIUIGDEJ-YPAWHYETSA-N	529.689	3.487	0	1	KGAF	
CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CC3(CCC3)C2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1	1857585517	CDHSQDLHGDJWPL-JBOQNHBVSA-N	711.864	3.443	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](OCC2=C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@@H]3C(C)C)OC[C@@H](O)[C@H]1OC(C)=O	2356803178	WULJTNLWNQUXDF-UMKCPSBGSA-N	684.783	3.161	0	1	KGAF	
CC(C)=CCC[C@](C)(O)[C@@H]1[C@H]2C[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O[C@@H]6OC[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@@]13C(=O)O2	2356814380	CAVXLQCKDADHDE-NUEBQSGOSA-N	829.015	3.108	0	1	KGAF	
CNCO[C@]1(CNC)Cc2c(cc(OCCO)c3c2C[C@H](Cc2ccc4c(c2)=CCN=4)c2cc(O)ccc2-3)O[C@H]1c1ccc(O)c(OC)c1	2356863518	VGRLJBLLAYJZMV-YAZXHFDCSA-N	665.787	3.269	0	1	KGAF	
CC[C@H](C[C@H](CC=C[C@@H](O)c1ccc(O)cc1)S(=O)(=O)O)c1ccc(O[C@H](CCCO)NC(=N)N)cc1	2356871743	YKWRGUXKTYGQLQ-XUVDGOIQSA-N	535.663	3.173	0	1	KGAF	
COc1cc([C@@H](CC(=O)N2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC	13661530	BHQOSJBGUGLFDF-GOSISDBHSA-N	513.543	3.217	0	3	KGAF	
COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(Cc2ccc3c(c2)OCO3)C1=O	203459491	IXJXNJRROJPPTK-FZZMJVIMSA-N	556.656	3.183	0	3	KGAF	
CS(=O)(=O)Nc1cccc(NC(=O)C2=CN3CCN(Cc4ccccc4C(F)(F)F)C(=O)N=C3O2)c1	205219506	QTVPICDJRRXFSD-UHFFFAOYSA-N	523.493	3.181	0	3	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1	755939	XEUFRUWVVCBLBP-DGPALRBDSA-N	586.689	3.213	0	1	KGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@H]1CCCCNC1=O	770198	GRUOPCCKRJXKGY-WPYKKVEZSA-N	529.435	3.400	0	1	KGAF	
O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCOCC1)CCn1cc2c2ccccc21	13604309	CLHMTFQYMLYQME-FQEVSTJZSA-N	510.594	3.284	0	1	KGAF	
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	15954801	XMYMZDKWHHSENA-XZOQPEGZSA-N	528.650	3.458	0	1	KGAF	biogenic
O=C(N[C@@H]1CCc2c[nH]cc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1	27880529	FUSSUKRVZOTIPU-PFBJBMPXSA-N	540.730	3.438	0	1	KGAF	
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccccc3)CCN(C)CC2)C(=O)O)cc1	27999972	WPKLWLSFNMQEKC-DEOSSOPVSA-N	566.676	3.421	0	1	KGAF	
CNS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1	40409204	CSADUEMBOBFXBI-SANMLTNESA-N	508.681	3.016	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N(C(C)C)C3CC3)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1	49746171	GFSQOLBAWJZUFU-LOLMJFKOSA-N	735.005	3.221	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H](C)C(C)C)C(C)(C)C)c1ccccc1	49889421	JCZKMPMKIVSXIL-GVJCRYMXSA-N	695.927	3.324	0	1	KGAF	
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)[C@@H](C)CC	58631621	UPHOMQADKXDOFD-UKHQZXFMSA-N	548.633	3.480	0	1	KGAF	in-vitro
O=C(NCCNC[C@@H](O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1)Nc1ccc(O)cc1	95602432	QBHWFJABBIHHGB-RUZDIDTESA-N	527.593	3.320	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccc1)CC31CN(S(=O)(=O)c2cccs2)C1	95664721	AJSVJZPHHUQRAM-OAQYLSRUSA-N	523.636	3.370	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC1=O	95809614	WYELLDIHFVYNAJ-FHLNUDKKSA-N	686.854	3.463	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(C(=O)O)cc1)O2	95822627	FKZLNMHMENBKSO-KYTVRQNUSA-N	540.661	3.196	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95825151	WRYDICZJHGTFEJ-UYXZNNOOSA-N	569.659	3.258	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95852668	GRQQCURPJJKOPI-VKIDHGPPSA-N	583.686	3.080	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1)O2	95859522	JENOGFBOWXPVOQ-LZJCXSABSA-N	556.685	3.444	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95900651	IOAZXSSJEHBWSP-BQGNDZODSA-N	544.576	3.467	0	1	KGAF	
COc1ncccc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ccnc5[nH]ccc45)cn3)C2)CC1	118807445	NDQXOJDSSACRIG-UHFFFAOYSA-N	511.590	3.451	0	1	KGAF	
NC(=O)[C@@H]1CN(c2nc(N3CCC(COCCN4CCCC4)CC3)nc3scc(-c4ccccc4)c23)CCO1	146436747	YWQHXOQJYBFUNN-DEOSSOPVSA-N	550.729	3.378	0	1	KGAF	
Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1Cl	169322907	QQUUFEFCHOAQKI-JPAROIBDSA-N	599.172	3.401	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]([C@@H](C)Cc2ccccc2)C(=O)[C@H]2CC[C@H](N2)C(=O)N[C@H](C(C)C)[C@H](C)C(=O)O[C@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)C)C(=O)N1C	169357214	VMYGGVVECNLRDR-DJOPENKJSA-N	893.136	3.185	0	1	KGAF	
COc1cc(OC)cc(N(CC(=O)NCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204157464	MJCHRWOPCVDEGN-UHFFFAOYSA-N	515.618	3.398	0	1	KGAF	
O=C1O[C@@H]2[C@@H](O)CO[C@]23O[C@@H](c2ccc(O)cc2)[C@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)[C@@]13O	238768014	BCXLPQSOXFZGRX-HYCQBXCLSA-N	628.586	3.079	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	299811697	RSWCRIZKTCXEMI-OTJLBHANSA-N	662.784	3.445	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	299886432	XEMPOLHLKCSTSP-KEKPKEOLSA-N	685.844	3.132	0	1	KGAF	
COC(=O)c1cc2[nH]c(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)nc2cc1OC	586933141	YEZLGESJZUUJPD-SFHVURJKSA-N	602.714	3.385	0	1	KGAF	
Cc1cc(Br)c2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1	587046089	WOAJRKOXPQIEND-HEWUYBSCSA-N	744.750	3.118	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccn2-c2ccccc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283638	DJROBCFAQMQUSZ-RHDLFITASA-N	622.026	3.081	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCOc4c(Br)cc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285144	GGPAGKMAFRQSKE-YOYUXSQASA-N	722.335	3.099	0	1	KGAF	
CC[C@]1(c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287780	WMNDAPODHFTPLC-PDHKUKIBSA-N	684.909	3.082	0	1	KGAF	
COC(=O)c1ccccc1OCc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC	587304691	BJGQCNSIZZBCIT-XMOFFGHVSA-N	716.692	3.011	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)c(Br)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587312469	ATGPNTVUNLVSJZ-DBKRTDDHSA-N	686.327	3.224	0	1	KGAF	
CCc1cc(=O)oc2cc(C)cc(O[C@@H](C)[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12	587316836	SNNFTCGAKCNHBY-YAKMONDTSA-N	690.698	3.099	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NCc4cc(Cl)cc(Cl)c4)CC3)nc21	653825397	MKYWYFVGDGKOBW-UHFFFAOYSA-N	521.430	3.013	0	1	KGAF	
CN(C)c1ccc([C@@H]2C[C@]3(CC(=O)[C@@H]2n2cncn2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc23)cc1	962626612	CZPKFMPPYZARBG-DPPHCXMASA-N	529.519	3.425	0	1	KGAF	
COC(=O)C(C(=O)OC)[C@@H]1C(C)(C)[C@H](O)[C@H]2C(=O)[C@@]1(C)[C@@H]1CC[C@@]3(C)C(=C21)CC(=O)O[C@@H]3c1ccoc1	2356463894	QLAWTTLLJHMDFW-ROCIOSBUSA-N	514.571	3.165	0	1	KGAF	
C[C@@H]1[C@H]2[C@@H]3CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]23CC[C@]1(C)OC3=O	2356524497	GQIGTWDQVFHWNU-QNUWHWHGSA-N	750.967	3.052	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccoc3)C[C@H]3[C@H](OC(=O)c4ccccc4)[C@@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O	2356570910	ZOEKVOBAKUWQID-NVFIPZHUSA-N	642.654	3.166	0	1	KGAF	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5CCC[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356577542	HGHDGOQXDUNVGT-KWFNVDDVSA-N	706.914	3.418	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4cccc(F)c4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccccc34)C[C@H]12	2356621858	SNDWWIJXPJYLSB-HGOHVDPTSA-N	682.756	3.189	0	1	KGAF	
CCNCOc1cc(OCCNC)c2c3c1[C@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4	2356772839	KHRZYMIELPGZNK-SUSXEUJJSA-N	593.677	3.345	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)[C@@H](CCN2C=CNC2)Cc2cc(O)ccc2-4)cc(CCCO)c1O	2356875095	ZZHGTWNPDAMUCY-VPZWEVNMSA-N	604.700	3.470	0	1	KGAF	
CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1	38146057	DDJZLBRUINQPBY-UHFFFAOYSA-N	542.637	3.057	0	3	KGAF	
CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	771301	SBGDSNDWKSRLEH-DEOSSOPVSA-N	570.756	3.417	0	1	KGAF	
CC(C)(N)CNC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O	3813422	YBTHNKZONUHTSQ-XMMPIXPASA-N	524.629	3.418	0	1	KGAF	
COc1cc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc(OC)c1OC	4528211	GRMVHQJKNUDOCH-CLJLJLNGSA-N	591.661	3.441	0	1	KGAF	
Nc1cc(C2=NO[C@@](CNS(=O)(=O)c3ccsc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl	25980596	ACMJIXLWVGKLLJ-SANMLTNESA-N	647.160	3.174	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CC[C@@H]2C=CC=C[C@@H]2C1	27326668	LXQHAGZZTQHHEO-FICKONGGSA-N	552.716	3.362	0	1	KGAF	
CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCC[C@H]1CCCS1)C(C)C	28530912	DGGNOJFZJBTROP-ONTIZHBOSA-N	510.100	3.279	0	1	KGAF	
COc1ccc(C(F)(F)F)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1	28564278	XCXIJZOLTHUEGO-UHFFFAOYSA-N	507.582	3.296	0	1	KGAF	
Cn1cnc(S(=O)(=O)N2CCCC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)c1	28572236	ASMAGMCDASTQOH-JTHBVZDNSA-N	501.697	3.435	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1	28764038	MFMCGQNQIVGFRU-ZEZDXWPOSA-N	573.646	3.193	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	29416466	QWAXKHKRTORLEM-KAIAYICASA-N	670.855	3.092	0	1	KGAF	fda
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]1(O)CCCC1(C)C	29464756	GZRPFKQUEFGHFZ-KWOKOKFZSA-N	583.770	3.103	0	1	KGAF	
CC(C)[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	36191231	MDQKYAZAQYFQOX-MLZSXWJDSA-N	613.800	3.406	0	1	KGAF	
CC(=O)OC(OC(C)=O)c1cc2c(c(C(C)(C)C)c1)O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2	42890744	AHGPZUNKBCFUJS-QQJHYMGLSA-N	578.511	3.455	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@H]4CC(c5cccc(C(F)(F)F)c5)=NO4)CC3)c(F)c2)C(=O)O1	49784131	JQDBTDKOUYADKN-GBXCKJPGSA-N	577.535	3.148	0	1	KGAF	
CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(OCCCN4CCN(c5cccc(Cl)c5)CC4)C(=O)[C@@H]31)[C@H](C)C2	58538577	UDRTUFZNVUDRLU-UPVHCHBVSA-N	516.038	3.303	0	1	KGAF	
CS(=O)(=O)N1CCC(n2c(=O)c(Oc3ccc(F)cc3F)cc3cnc(NC4CCOCC4)nc32)CC1	71315801	ASOVUAMIHHQHJF-UHFFFAOYSA-N	535.573	3.049	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82198601	GSVNUGJLGPCHDO-SXWKCWPCSA-N	519.038	3.477	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95855586	IGAPQDCTLSQDIE-VKIDHGPPSA-N	556.660	3.374	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F	95899710	VXTHGKJYEDSEDF-KRPQKCCHSA-N	544.576	3.467	0	1	KGAF	
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC[C@]2(C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1O	100772020	CEMJRABGGWOEJQ-SJXLTILISA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
O=C(C1=C(NS(=O)(=O)c2cccc3nsnc23)C[C@@H](NCc2ccccc2)C=C1)N1CCCCC1	101064098	NJEUZYXMJCAEAE-IBGZPJMESA-N	509.657	3.355	0	1	KGAF	
COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1	104944809	LFMRQLWHEPMFMA-FQEVSTJZSA-N	571.681	3.298	0	1	KGAF	
CCCCOc1ccccc1N1CCN(CCc2nnnn2[C@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	137273201	GICZWFIJPXMIRN-MNNSJKJDSA-N	581.672	3.235	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349274	VBCBWPNKBRXXRD-OXPPUBSISA-N	760.937	3.211	0	1	KGAF	
COC(=O)C[C@H](NC(=O)CNC12C[C@@H]3C[C@@H](C1)CC(NC(=O)[C@@H](CCCCN)NC(=O)OCC1c4ccccc4-c4ccccc41)(C3)C2)C(=O)N[C@H](C(=O)OC)C(C)C	150584586	VOCAMHMGGUIVNV-QWTQJVGPSA-N	816.997	3.182	0	1	KGAF	
CS(=O)(=O)c1ccc2c(c1)nc(NC(=O)c1ccc3cc4n(c3c1)CC1(CCNCC1)CNC4=O)n2CC(F)(F)F	218253136	KMDUHVPBMRARMO-UHFFFAOYSA-N	588.612	3.322	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H]([C@H](OC(C)=O)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O	238762907	BVFLIUGCQWUBKI-HVUNOMDMSA-N	574.623	3.164	0	1	KGAF	
CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[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)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	255203781	CSWJVXFPTUMTKL-AKFLPOMNSA-N	823.030	3.453	0	1	KGAF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@]4(O)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C	257502438	OHZYISZWOVEBCJ-KTZOAEFNSA-N	592.814	3.321	0	1	KGAF	endogenous,in-man
CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H]1O[C@H]1Cc1ccccc1	299829308	ZYLARFCKPNSSDA-XPVMCESESA-N	516.638	3.305	0	1	KGAF	
CN(C)CCOC(=O)c1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c1c(=O)n2C	299851184	AVYRSRSLQUUMEM-HXUWFJFHSA-N	537.064	3.236	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(=N)N)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586912749	XABQFKGJPMARHE-ZNDISUNPSA-N	578.710	3.244	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Cl)ncc4[nH]3)cccc12	586937202	RULOXAIJKXNRCO-MRXNPFEDSA-N	515.043	3.113	0	1	KGAF	
CCCS(=O)(=O)N1CCC(c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)CC1	586954429	CDMPTQSXYYNEMH-UHFFFAOYSA-N	572.713	3.081	0	1	KGAF	
NS(=O)(=O)c1ccc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1	587202859	LXJJSJAQWLLDGM-JOCHJYFZSA-N	508.556	3.311	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C(=O)O)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205255	OKHDWCKIYOFCHQ-CSUULGGQSA-N	593.612	3.422	0	1	KGAF	
Nc1ccc2c(c1)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc(Br)ccc1-2	587284172	WWUIMUMJDBKLKE-WVTCYKEDSA-N	690.499	3.165	0	1	KGAF	
CC(C)(C)OC(=O)Nc1cnc(Cl)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291896	UAKIQIXLTBRJTN-FHYWUJKBSA-N	673.071	3.033	0	1	KGAF	
CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1	653714976	MIKSFVUBHJVZMS-VVOJOOEHSA-N	507.982	3.009	0	1	KGAF	
Cn1c(=O)nc(O)c2c1nc(Br)n2C[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962703169	HWYWATIUGSEKOG-HJPURHCSSA-N	596.335	3.299	0	1	KGAF	
Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H](O)CP(=O)(O)O)nc(N2CCOCC2)c1	1772581741	KBCHTFDJOHUYOL-HXUWFJFHSA-N	596.499	3.477	0	1	KGAF	
C/C(=C/C=C\C=C\[C@H](C)C(=O)O)NC(=O)C[C@H](O)/C(C)=C\C=C/C=C(C)/C=C/C=C/CCCNC(=O)[C@H](CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857586906	BQBUUZRTJGMUFE-ICHYEYQCSA-N	744.923	3.279	0	1	KGAF	
O=C1CC[C@H](N2Cc3c(OCc4ccc(C(=O)N5CCN(c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1	1911586011	JTKYSCGXJUZDKJ-SANMLTNESA-N	556.594	3.128	0	1	KGAF	
CCCCCC[C@H](C)CC[C@]1(O)[C@H](CO)O[C@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H]1O	2356351198	SAGPAVZESWGZDL-OEJCVJRMSA-N	578.655	3.396	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]([C@]2(C)CC[C@@H](C(C)(C)O)O2)[C@@]2(CO)CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]2(C)[C@H]1OC(C)=O	2356504681	AOEKSLVHJZEURZ-QHJNZXOHSA-N	722.913	3.014	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COC[C@@H]7CCC[C@@H]5[C@@H]76)CO4)[C@H](O)[C@@H]3O)c2c1O	2356558554	COSLRISRBQLTBR-VJUXFIEPSA-N	706.785	3.420	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@@H]1C(=O)N[C@@H](CC1CCCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1	10743245	ORFFWAWVEJAVBU-XZCBWCRCSA-N	560.736	3.063	0	1	KGAF	
CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]3[C@@H](O)c4c(cc(-c5ccc[n+](C)c5)oc4=O)O[C@]3(C)[C@@H](OC(C)=O)C[C@H]21	14299900	DMGHSMMQEUIYAK-OSERXXESSA-N	598.669	3.185	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)[C@](Cc3ccccc3)(C(N)=O)C[C@H]12	28094327	COAJVURUXJGOLB-ZQIYOYMASA-N	573.694	3.198	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C	28224579	VFCPSSHJPRADCU-FJLXDMBNSA-N	592.734	3.133	0	1	KGAF	
C[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl	28526876	GKHVWLIRHANJNR-AOMKIAJQSA-N	614.438	3.489	0	1	KGAF	
CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CNS(C)(=O)=O)CC2)[C@H](c2ccc(Cl)cc2)C1	28959633	ALBKLLMXNTWAOQ-BJKOFHAPSA-N	519.111	3.162	0	1	KGAF	
Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Cl)c(Cl)c3)C(=O)OC(C)C)c(=O)n21	29226339	UOZVEYJBWXHWGW-RTWAWAEBSA-N	607.520	3.116	0	1	KGAF	
CC1(NC(=O)N[C@H]2CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]3[C@H]4[C@@H](CN3C2=O)C4(C)C)CCCCC1	42834531	HOSMWPIMMSIMTO-BAHGYDIPSA-N	573.779	3.314	0	1	KGAF	
CC(C)[C@H](Oc1ccc(NC(=O)[C@H]2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O	45495372	XIYCDKDVRFRZCO-AECOYVPUSA-N	520.508	3.077	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1	82140310	PSOHETGWRJFINZ-GDTJYYTRSA-N	663.381	3.350	0	1	KGAF	
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1	82175861	MIWPHKKTILHSTN-RTOKGZNSSA-N	707.719	3.020	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C	82236434	RLVKIMFJWVLHBI-WVQWTBLQSA-N	526.703	3.217	0	1	KGAF	
CO[C@@]12O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N1[C@@H](CC(C)C)C(=O)N1CCC[C@H]12	85592808	IBKONBFVCDMGDA-VFGNJEKYSA-N	589.737	3.084	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2	95680881	ISFOGKPYLKSTDN-OSWQYVSFSA-N	501.599	3.417	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)C(=O)c2ccncc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95753076	ODNWKNHKBXENDA-UITIVDIESA-N	656.806	3.184	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95781963	LFTYQKNHTUVECK-VVBPWWLESA-N	604.648	3.042	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95835752	GUUSTFSMUQQLLJ-XGHQBKJUSA-N	591.674	3.499	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2	95860847	XJBAVDDPGMDHPR-RPPIVITFSA-N	585.683	3.476	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NCCc4ccncc4)O[C@@H]2CO3)cc1	95893130	KPGMTKVYFCJESC-KODFZCBSSA-N	578.691	3.320	0	1	KGAF	
COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@@H](O)CN)cc1Br)[C@H]2O	96911585	REZAYKBREJXSAG-NYSBEXSLSA-N	749.045	3.442	0	1	KGAF	
COC(=O)c1sc(I)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@H]1C	103298632	RRRSZGOBGIUNPM-SSDOTTSWSA-N	526.761	3.329	0	1	KGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104335540	XPOAYFJYWURGJW-VSGBNLITSA-N	593.725	3.019	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccccc1)C(=O)N2	104373346	DQFFBABROUBKHQ-RWPDHJIBSA-N	544.696	3.482	0	1	KGAF	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)CC2CCCCC2)C(C)C)ccc1OC	144215020	ZOEHLOWNLSVVMD-BJKOFHAPSA-N	539.739	3.049	0	1	KGAF	
Cc1cc(S(=O)(=O)N(C)CC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1	144704252	RZYRFKGPRYWAOV-UHFFFAOYSA-N	515.636	3.292	0	1	KGAF	
Nc1nccn2c([C@@H]3CC[C@@H]4C[C@H](O)C(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	145440307	OJEKVHYUYBLOHH-QRQLOZEOSA-N	551.529	3.484	0	1	KGAF	
Cc1nc([C@](C)(CS(C)(=O)=O)NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3(F)CCC3)cn2)no1	146482330	FHCCSAPYZNRLDD-VOJFVSQTSA-N	508.494	3.141	0	1	KGAF	
CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C(F)(F)F	169354325	GRFJJAWWBOABJH-RXFWQSSRSA-N	586.629	3.299	0	1	KGAF	
COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	169713557	XGOFEAGVTCKQCQ-CUUOSQIFSA-N	833.081	3.285	0	1	KGAF	
O=C(C1CCCCC1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1	205360908	HKJCESNTVOCZHK-UHFFFAOYSA-N	603.701	3.130	0	1	KGAF	
CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2[C@H](O)C(CBr)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]231	299808912	CEZQNAPICLMYOS-WUYGRXNMSA-N	586.523	3.436	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H]1O	473113390	GQRZGXQUKPLNJS-YWNYESAZSA-N	793.104	3.174	0	1	KGAF	
COCCN1C(=O)CC[C@H](c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@H]1c1ccccc1Cl	587062138	CGSKZLWJMHRLGU-HFZDXXHNSA-N	540.064	3.060	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCCO3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587206652	XNNDKOUVDJWNSN-MUSRSEPVSA-N	589.649	3.356	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCC[C@@H](c4ccccc4)C2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312413	OPUQIWQVYBLEGM-OGLDHVISSA-N	604.652	3.383	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(COc4ccc5c(c4)CCC5)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587316579	QKGIMNNLQUWGTF-BGQHGEOJSA-N	658.656	3.298	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)N[C@H](C)Cc2cc(Br)c(F)cc21)C(C)C	587720707	UGHHZCVRAGGDSM-VVSRJTLKSA-N	824.717	3.229	0	1	KGAF	
Cc1c([C@@]2(c3cnn(C)c3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc(S(C)(=O)=O)c1C1=CCON1	587851886	XZFVDRXMOSITFN-ZJWNCGCPSA-N	577.476	3.441	0	1	KGAF	
COc1cc([C@H]2C3=C(COC3=O)N(CCCn3ccnc3)c3cc4c(cc32)OCO4)cc(OC)c1OC	653823228	JWORQXULHAXZLW-XMMPIXPASA-N	505.527	3.491	0	1	KGAF	
COc1ccc([C@H]2C(=O)Oc3cc(O)ccc3[C@]23c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N3C(C)=O)cc1	961784582	OITFFPYRRBDHEF-AOPZRVLYSA-N	635.673	3.039	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CCN(Cc3ncco3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772588953	UVCXDRHIZQOEEX-UHFFFAOYSA-N	611.997	3.432	0	1	KGAF	
CCCCCC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)/C=C/[C@H](CO)NC(=O)[C@H]1CCOCc1ccc(OC)cc1	1772593838	LDZDIAVWQYHQMT-VOCSHCEASA-N	631.811	3.429	0	1	KGAF	
COCCCOc1nc(OC)c(-n2c(=O)ccc3cc(S(=O)(=O)Nc4ccon4)ccc32)cc1Cl	1772626457	IQMLOLRGRCLYAJ-UHFFFAOYSA-N	520.951	3.252	0	1	KGAF	
C[C@]1(CO)C[C@@H]2CCC[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)C[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]2(C)[C@]13C	2356364223	QOMZOXYZNFNKAM-FQEMCAMJSA-N	676.888	3.249	0	1	KGAF	
CNCC(=O)O[C@H](C1(Cc2ccc(O)c(OC)c2)CCNCC1)C1([C@H](CCC[C@H](C)O)OC(C)=O)CCCC1	2356428888	BIMPVXRLDODWNH-JKJMAWGESA-N	548.721	3.488	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@@H](O)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2OC(C)=O	2356562288	TUFFPVGNIUQUNL-HNVVKIFTSA-N	806.987	3.031	0	1	KGAF	
CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)C=Cc1cn(C)cn1)C[C@@H]1C(C)=CC[C@H](C(C)C)[C@@H]1C=C2CO[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1OC(C)=O	2356589428	XOPYFXBZMVTEJF-PXENQSITSA-N	656.773	3.244	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1ccc2ccccc2c1	61945751	PZGTZQIYRXDXGV-RLSLOFABSA-N	509.607	3.087	0	3	KGAF	
COC(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	5957516	UYAHRKPRJYGHTE-RPBOFIJWSA-N	534.565	3.021	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CC(=O)N(CCCc2ccccc2)CC1=O)OCc1ccccc1	13819386	KFSSAMTWPDRZDV-SXOMAYOGSA-N	527.621	3.443	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(O)=NS2(=O)=O)cc1)c1nc2ccccc2[nH]1	14955169	DLGIAAKQWIJBHK-GSDHBNRESA-N	559.648	3.441	0	1	KGAF	
COc1ccc(OC[C@@H](O)CN2CCN([C@H](CNC(=O)c3ccccc3OC)c3ccccc3)CC2)cc1	26168140	LTJWHBFHFPCPBT-RBJSKKJNSA-N	519.642	3.232	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN(C)C	27548090	BOSPICWLJZJSAX-FVCDFAAQSA-N	611.869	3.341	0	1	KGAF	
O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(OCCN1CCOCC1)n2Cc1ccccc1	28355336	VRBHNVMZWDRPMY-UHFFFAOYSA-N	524.618	3.413	0	1	KGAF	
NCCOCCOCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(NC(=O)c2cc3ccccc3s2)CCc2ccccc21	28825177	OLKKHIHOJAUDLW-MYVCOICNSA-N	614.768	3.308	0	1	KGAF	
COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CNCCN3)=NN[C@H]2CCc2ccccc2)cc1	28870835	PNYSCAYOUYBQEA-MJSOWUPRSA-N	565.722	3.143	0	1	KGAF	
CCCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2	29046712	YJZAJYLGGZDXRY-UHFFFAOYSA-N	565.699	3.436	0	1	KGAF	
O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccncc3)CS[C@@H]12	29568136	NMLRIZGQOPAKBL-XLIONFOSSA-N	554.433	3.076	0	1	KGAF	
Cc1cn([C@H]2C=C[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O	32023264	VLLLITYCMXJBJW-YCCCDFLNSA-N	521.507	3.070	0	1	KGAF	
C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1cccs1)C(=O)N[C@H](Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1	34717926	XYPIYAMNGMADEW-KWTBFXGESA-N	714.763	3.233	0	1	KGAF	
C[C@@](Cc1ccc(Oc2cc(N3CCN(c4ncccn4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O	43071426	BNHDABHPDDHZAL-NDEPHWFRSA-N	527.585	3.433	0	1	KGAF	
COc1cc(Nc2nccc(N3CC[C@H](NC(=O)Nc4ccc5c(c4)OCO5)C3)n2)cc(OC)c1OC	45229913	RPMUHLTUQBLTIL-INIZCTEOSA-N	508.535	3.375	0	1	KGAF	
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccc(-c5ccccc5)o4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O	45337693	RGUCICJZAMPSRR-ZXGKGEBGSA-N	514.987	3.224	0	1	KGAF	
NC(=O)C(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1	49793768	GQALSEVQDWBHFZ-QFIPXVFZSA-N	640.748	3.312	0	1	KGAF	
CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3c(ccc4[nH]ncc34)O2)C1)S(=O)(=O)c1c(C)cccc1C	64744145	ZSKFBGIRLVOQAD-MUAVYFROSA-N	556.729	3.428	0	1	KGAF	in-vitro
CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccoc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O	83924239	HQLOFLBDTWVMDC-NWWIVATBSA-N	671.839	3.180	0	1	KGAF	in-vitro
Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(-c3ccccc3O)c(=O)c12	88345897	NRFTWOHKIFMRFR-UHFFFAOYSA-N	524.322	3.380	0	1	KGAF	
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	95099583	BTPYUWOBZFGKAI-MSCHIXHYSA-N	620.824	3.121	0	1	KGAF	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95536609	YFWWSZURMBTMQS-KFIZHRIMSA-N	825.964	3.180	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@](C)(Cc1ccccc1)NC(=O)OC(C)(C)C	95614372	ASEFDWGOBWNUTF-KJJZJHIBSA-N	826.045	3.482	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1	95771402	RGRLROMATPOZOC-HLIRBWCUSA-N	590.743	3.021	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95847862	MPBVMMWROKAOHT-RLSLOFABSA-N	607.776	3.019	0	1	KGAF	
COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC	100583734	REWCTXKXJSWOHT-RFBVRTEBSA-N	529.593	3.291	0	1	KGAF	
CO[C@H]1C[C@@H](OC)C[C@H](OCCN2CCC[C@H](COC(=O)c3ccccc3N3C(=O)C[C@@H](C)C3=O)C2)C1	101645205	ZVJDGFQQAMPVGR-LILXYRQWSA-N	516.635	3.054	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)OCCOCCN(C)C)cs1	104950433	XUZHJMGKRQUGKM-UHFFFAOYSA-N	569.684	3.393	0	1	KGAF	
CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)c(N)c(c2O)/C=C(\C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O	169713690	VWTYNHIROMEOBP-IKWKRQFFSA-N	545.633	3.365	0	1	KGAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	254080621	WOHSNSWFBZIMAT-WGIDPUGZSA-N	846.559	3.342	0	1	KGAF	
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	255260614	QDYPTQWAAOGCJD-DOLMWLQLSA-N	867.083	3.012	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	257504268	OMVRKRVDDRUXPW-BNHDXXCPSA-N	500.684	3.183	0	1	KGAF	endogenous,in-man
COc1ccccc1N1CCN(C[C@H]2COC3(CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)O2)CC1	299837328	QCESWGLBLOFLSN-NRFANRHFSA-N	571.618	3.312	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	299877421	HFSJNTOBIJVNPJ-HZFUHODCSA-N	689.876	3.023	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C)c(F)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128139	JBMQXRUSVNIQRQ-LKZKAFSPSA-N	869.830	3.153	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc4c(c2)CCN4Cc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587304019	WRXJEJJYFVVVSH-FBYUKEOBSA-N	653.684	3.200	0	1	KGAF	
CCc1ccc([C@@]2([C@H]3CCCC[C@H]3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587318425	KAYPEQGPDSSJRY-OJNIKYNTSA-N	676.715	3.245	0	1	KGAF	
Cc1nc(-c2cc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cs2)cs1	587323220	YKRNKJCVQHTBMN-AWPCJQOBSA-N	639.704	3.305	0	1	KGAF	
COc1cc2c3c(c1)O[C@]1(C(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)cc4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O	587453879	PYLYRJIENIHOGS-DTGMUMJVSA-N	754.697	3.003	0	1	KGAF	
Cc1c([C@]2(c3cnn(C)c3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc(S(C)(=O)=O)c1C1=CCON1	587851878	XZFVDRXMOSITFN-CANCMXDXSA-N	577.476	3.441	0	1	KGAF	
CCOC(=O)C1=C[C@H](COc2ccccc2[C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)ON1	962675926	XEWZRVXZFYLWEH-WJPVBLRZSA-N	503.555	3.152	0	1	KGAF	
NC(=O)N1CCc2sccc2[C@]12C=C(CN1CCN(c3ccc(Cl)c(Cl)c3)CC1)OCC2=O	962711665	SPOPHIPIVOOVFS-QHCPKHFHSA-N	507.443	3.492	0	1	KGAF	
CN(C)CC1(O)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772636488	WAZQJXDMEPASAK-UHFFFAOYSA-N	603.030	3.015	0	1	KGAF	
CO[C@@H]1CCC=Cc2cccc(c2)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C	1857744153	FLZFOCXCNGEIHF-IUZYIYDDSA-N	634.774	3.257	0	1	KGAF	
O=C(O)c1cccc(-c2cn(-c3ccc(-n4ncc(C(=O)OCCN5CCOCC5)c4C(F)(F)F)cc3)nn2)c1	1857748210	IAPNKRRSACYKHG-UHFFFAOYSA-N	556.501	3.326	0	1	KGAF	
COc1ccc(S(=O)(=O)N(Cc2ccccc2CN([C@@H](C)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)[C@@H](C)C(=O)O)cc1	1911578507	HTAPIMRLIHBYTM-PMACEKPBSA-N	620.702	3.032	0	1	KGAF	
CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@@H]5CNC(=O)C5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]3(C)[C@@]21C	2356370353	OPFITZWERDSSIP-WCOVFPHHSA-N	761.994	3.001	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C1)C1=CC[C@@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]1(C)C[C@H]2O	2356380925	VUBCDVLKKVVOTB-XZERODRFSA-N	634.851	3.463	0	1	KGAF	
C[C@@H]1CC[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(=C2[C@@H]1C)C=C[C@H]1[C@]3(C)CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]21C	2356419212	KGDLSCYYZVWTEV-BMEKDCCVSA-N	632.835	3.239	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O	2356420180	RCDBVOZZWYQAJW-FTLQUWLDSA-N	862.085	3.226	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](C[C@H]6[C@@H]([C@H](CCCN)c7cnc[nH]7)NC(=O)[C@H]6CO)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC5(CCCC5)[C@]43C)[C@@H]2C1	2356505239	XAPIMCOQJGBCQB-MXGUSFROSA-N	955.244	3.368	0	1	KGAF	
COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@]1(O)C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]21C	2356540446	YDLIYKIYHNWUMX-FHAIPGKHSA-N	540.609	3.414	0	1	KGAF	
COc1cc(OC)c2c(c1)O[C@](C(=O)O)(c1ccc(O)cc1)[C@H](c1ccccc1)[C@@H](C(=O)NCCCCNC(=O)C(C)=CCO)C2=O	2356649557	PRGTYLFBJVWLAJ-WAINPOFTSA-N	646.693	3.316	0	1	KGAF	
CC[C@H](O)C[C@@H]1CCC[C@]2(C[C@H]3OC(=O)C=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O[C@@H]4C[C@H](O)[C@H](N(C)C)[C@H](C)O4)[C@H](O)[C@H](C)CCCC=C[C@H](C[C@H](C)CO)[C@@H](O)C[C@@H](O2)[C@@H]3C)O1	2356693289	FDTRCZDJIYMYRH-INICFEGXSA-N	886.174	3.349	0	1	KGAF	
O=C1N[C@@H](Cc2cn(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)c3ccccc23)C(=O)N[C@H]1Cc1ccccc1	59784755	VSYVIRUSWMKANK-IRXDYDNUSA-N	563.504	3.342	0	3	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	72141029	VFSMYMRASGBKJL-QYWGDWMGSA-N	530.626	3.205	0	3	KGAF	
CN1CC(=O)N2[C@@H](C[C@]3(c4c[nH]c5ccccc45)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@H]23)C1=O	205718419	PHEAHUALRRQBCX-SAAIGDAKSA-N	512.591	3.062	0	3	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc4ccccc4cc3NC(=O)[C@@H]2C(C)C)cc1	787052	YFBGOIWKHLSLML-NSOVKSMOSA-N	544.652	3.457	0	1	KGAF	
Cc1ccc(S(=O)(=O)NCc2ccc(CC(=O)N(C)[C@H](CN3CC[C@H](O)C3)c3ccccc3)cc2)cc1	28473648	DBMWKWBOQVTUTN-XTEPFMGCSA-N	521.683	3.282	0	1	KGAF	
CCC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O	29047417	BJJRKIKPFDBGGQ-UHFFFAOYSA-N	565.699	3.436	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccccc3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	29205405	YRGFCIZKVJWYMD-AKEHSPCASA-N	519.506	3.250	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Oc2ccccc2OC)CC1	40938465	XOISLZOVQINKEA-NRFANRHFSA-N	506.603	3.194	0	1	KGAF	
COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc(OC)c3O[C@@H]2CO)cc(OC)c1O	42889975	KIEFQALNZCXSHH-ZEQKJWHPSA-N	524.478	3.476	0	1	KGAF	biogenic
CCc1cc2c(N3CCN(C(=O)Cc4ccc(F)c(F)c4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1	49678917	ZYXGOAKTZUEOTA-UHFFFAOYSA-N	532.573	3.019	0	1	KGAF	
Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC1CCCC1	49694698	SQRHLBFIYCCTAD-ZKMPZPQNSA-N	539.698	3.142	0	1	KGAF	
CCc1ccc(S(=O)(=O)N2CCN(c3cc(OC)cc(OC)c3)C[C@@H]2C(=O)NCc2ccc(OC)c(OC)c2)cc1	71317182	PKPORIVBWVWKFL-HHHXNRCGSA-N	583.707	3.479	0	1	KGAF	
COc1ccc(CCNc2ncc(C(=O)N3CCOCC3)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1	82143603	JAWMMFTWWNXUFF-UHFFFAOYSA-N	508.575	3.305	0	1	KGAF	
CCCCOc1ccccc1N1CCN(CCc2nnn([C@@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)n2)CC1	95556319	DVMRTPZRYZWPLX-PZGXJGMVSA-N	581.672	3.235	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCC(=O)O	95609571	AMIZGVJLOOQAEV-YINGVSPWSA-N	768.974	3.393	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809092	OELUKIBPVFGWPS-PWWNZBMUSA-N	623.776	3.174	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95850593	IGAPQDCTLSQDIE-SEXOINJZSA-N	556.660	3.374	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95853078	ZIDNVUAEHJIKAZ-RYUVBPIJSA-N	641.168	3.286	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95853551	OSOZDPAMGFFICY-BUEREQSYSA-N	617.746	3.037	0	1	KGAF	
CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)Cc1cccs1	96940408	UTNVGHMFCVXRLJ-UHFFFAOYSA-N	500.596	3.126	0	1	KGAF	
CCN1[C@H]2CC[C@H]1CN(C(=O)OC1([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2	101866686	BCOLPYKOHOIONU-BAMDZGJYSA-N	524.083	3.346	0	1	KGAF	
O=C(O)COCCCC[C@H]1[C@H](CNS(=O)(=O)c2ccc(F)cc2)[C@@H]2C[C@]1(c1ccc(F)cc1)CO2	102213681	JYLLXBVJECJDGL-KELBGUDLSA-N	509.571	3.488	0	1	KGAF	
NCCCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1	104332399	SRDKIPSGWZMZIO-SMCANUKXSA-N	583.733	3.228	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[C@H]1CCCCNC1=O	104943678	GIWAJBGGHSTIOR-FUHWJXTLSA-N	609.549	3.089	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4cnccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	105127171	OUEFHEZOUZCXJY-UHFFFAOYSA-N	611.751	3.066	0	1	KGAF	
C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@]1(C)[C@@H](C[C@H](O)C[C@H]1O)C[C@H]3O)C(=O)NCCS(=O)(=O)O	118920665	GEKBRICZVLQPMG-ASQAXTEZSA-N	557.794	3.394	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35C[C@H](O)[C@@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)O)O1	255243620	NECJXTJQUCDULP-COMVZTLSSA-N	664.877	3.471	0	1	KGAF	
CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)[C@@H]7O)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32	255271644	ULPFMUNQFBVOCZ-ABHQWRMNSA-N	768.952	3.420	0	1	KGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)c(O)c2[nH]1	586935275	HEHCAKXOLYHAMB-CQSZACIVSA-N	522.830	3.139	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@H](COc2ncc(Br)cc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1	587287395	UKTMBRUPMNYTOJ-WPTSQNDTSA-N	801.640	3.431	0	1	KGAF	
CC(C)[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290557	WSYPPGNMBQXSDR-YQEJNGIQSA-N	632.584	3.466	0	1	KGAF	
C[C@]1(c2cccc(-c3ccc(C(=O)O)cc3F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291162	NXTNDXLZQDLJSS-KQIFFABSSA-N	674.630	3.316	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2F)([C@@H]2C[C@H]4CC[C@H]2C4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292466	BOZHXQNOTCNGRK-YQUIOOINSA-N	634.653	3.367	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1ccc(F)cc1	587294963	VSUPMFRDEIXNMK-NVGCTPTOSA-N	676.646	3.364	0	1	KGAF	
COc1cc2c3c(c1)O[C@@]1(c4cccc(OC(C)=O)c4C(=O)c4c(OC(C)=O)cc(C(=O)O)cc41)[C@@H](C2)C3=O	587442261	KQLONQARRPRZPV-ADXZGYQBSA-N	528.469	3.480	0	1	KGAF	
CCOC(=O)[C@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21	962907136	ZZBAAVHCGGCKGG-SZUKKWSHSA-N	525.562	3.370	0	1	KGAF	
CCCOc1ccc([C@@]2(c3ccc(OC(C)=O)cc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963207642	RLIFOVUGJSUYRR-IALVYGIMSA-N	514.582	3.174	0	1	KGAF	
CC1=C[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(O)[C@H](O)[C@](C)(O)C=CC(C)(C)[C@H](O)C[C@H]1OC(=O)c1ccccc1	1857547865	DEDKQOQLJUGVLJ-PSEOLNQPSA-N	594.701	3.201	0	1	KGAF	
COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3CCOc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12	1857563785	RTGHTXKISWZXKJ-NRFANRHFSA-N	536.610	3.475	0	1	KGAF	
CN1CCN(C/C=C/C(=O)Nc2cc3c(N4CCc5ccccc54)ncnc3cc2O[C@@H]2CCOC2)CC1	1857635909	CHSOVUMSFPFSFZ-ZMTJCJBESA-N	514.630	3.234	0	1	KGAF	
Cc1cc(C(=O)N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5nc4C(F)(F)F)CN3C2=O)no1	1857642934	ORQIJRNAUBJCDN-LWAHBMJCSA-N	773.791	3.096	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)C[C@H]3NC[C@@]5(C[C@@H]6[C@H]([C@H](CCCN)c7cnc[nH]7)NC(=O)C67CCCC7)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@H]3[C@@]45C)[C@H]2C1	2356398516	UNPPYNNGCBQRFA-DVJGZJDLSA-N	952.244	3.101	0	1	KGAF	
CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@H]1[C@@H]3OC(=O)c1ccc(OC)cc1)[C@@]13[C@@H]4[C@H]2[C@H](OC)[C@@H]1[C@](COC)(CN4CC)[C@H](O)C[C@H]3OC	2356537076	XKMWQDYDSIXWDE-NPLXWUQLSA-N	629.791	3.044	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356558873	OMVRKRVDDRUXPW-WJYDCKGNSA-N	500.684	3.183	0	1	KGAF	
CC(=CCCC(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	2356586928	SLPPUMWTJMNBCW-LOXOZBFSSA-N	638.883	3.296	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H]([C@H](C)CC)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356645697	ATHPWFKIPWYJNV-KSUYNPSHSA-N	500.684	3.183	0	1	KGAF	
C[C@H]1CCC([C@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@]32C)=NC1	2356653993	TVYPZWCCOPYBIW-UYVLZINRSA-N	575.787	3.228	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c([C@H](Cc3cccc(O)c3)C3=CCNC(N)=C3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@@H](N)C=C1	2356854319	RNPDCAAYMCBSRE-JTFCXEGKSA-N	712.800	3.005	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O	2356871075	XXAZBHYOBSBVRO-QMSNNVQXSA-N	712.977	3.382	0	1	KGAF	
NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OCC(=O)c3ccc(Br)cc3)cc2)c1	17576825	ASFJFIVSWUSVGV-AWNIVKPZSA-N	579.450	3.337	0	3	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	72137546	BFDOTTDVHCNZQH-WJONJSRFSA-N	530.626	3.205	0	3	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1	199742718	WRWYYCDFPFNIOP-UNLUUATLSA-N	565.711	3.431	0	3	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@@H]2CC(C)C)cc1	787165	PMOBZLNSUXPDHU-UKILVPOCSA-N	543.064	3.347	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NC[C@H](O)c2ccccc2)c1	4380785	OPIRYKOVRALZTJ-RNXOBYDBSA-N	504.583	3.354	0	1	KGAF	
CCC(=O)[C@@]1(O)C(=O)N2C(=C3C(=O)OCC[C@H]31)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@H]2c1ccccc1	8019002	FXYVMSFAHLAFQE-WIISGGPLSA-N	530.577	3.018	0	1	KGAF	
Cc1ccc(C)c(Cn2cc(C[C@H](C)Nc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)c1	12405759	JCHGZFONHZXZCN-YFMHDVEHSA-N	595.704	3.387	0	1	KGAF	
CC(C)[C@@H](C(=O)O)N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)C[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](C(=O)O)C(C)C	27627327	GJPVONFLVJBXNU-VNFNVIIVSA-N	600.709	3.043	0	1	KGAF	
CC[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)CN1CCCCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28107346	XICFXUPHXZNGBI-RPBOFIJWSA-N	546.624	3.219	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O	28469698	XYHRVSDQGNTVRS-WBPCDWGQSA-N	700.711	3.087	0	1	KGAF	
COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N2CCCC2)cc1OC	29043033	UVLQHEVXPSMZAK-HSZRJFAPSA-N	515.676	3.326	0	1	KGAF	
COc1ccc(C2CCN(C(=O)COc3ccc(-c4cc5c([nH]4)c(=O)n(C)c(=O)n5C)cc3OC)CC2)cc1	29057666	NULTXTUWPROTNK-UHFFFAOYSA-N	532.597	3.035	0	1	KGAF	
O=C(c1ccc(N2CCOCC2)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1	49746210	AERQFFVIPCVLOX-UHFFFAOYSA-N	638.690	3.353	0	1	KGAF	
O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC2(CC1)C[C@@H]2NS(=O)(=O)C(F)(F)F	49761765	YGHYLQCCZKDSKS-SFHVURJKSA-N	591.026	3.294	0	1	KGAF	
CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CNC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O	49783832	CUFYDFNIWQIZRU-ACIRYHQQSA-N	629.762	3.329	0	1	KGAF	
CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1	72177820	XJPHXYLUBXRUNF-UHFFFAOYSA-N	560.659	3.194	0	1	KGAF	
CS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1	73223148	NUBQSBJQEOZDKV-UHFFFAOYSA-N	504.616	3.208	0	1	KGAF	
COCC(=O)NCC1CCN(c2nc(NCc3ccccc3OC)c3cc(OC)c(OC)cc3n2)CC1	82119360	VMXAOHFDPNXTBM-UHFFFAOYSA-N	509.607	3.247	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1	82166257	NMPVJPUASUIDBT-SXOMAYOGSA-N	520.674	3.398	0	1	KGAF	
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	95098776	MYEJFUXQJGHEQK-MXOQEAQRSA-N	530.658	3.014	0	1	KGAF	
O=C(CCc1ccc(O)cc1)O[C@@H]1[C@@H](OC(=O)CCc2ccc(O)cc2)[C@H](Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)O[C@H](CO)[C@H]1O	95536648	QHWPADXSPYNGJZ-AMSZRNAZSA-N	760.701	3.240	0	1	KGAF	
COc1ccc(C2=NN(CCCCNC[C@H](O)c3ccc(O)c(CO)c3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC	95589985	LOLOJUCTWYOWPX-ARNLJNQMSA-N	525.646	3.358	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1cnccn1	95711404	PYTNMJPAALFGKU-AEIUGYNSSA-N	501.587	3.034	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95819413	DHJSQFVITGVFNQ-OSOCVKALSA-N	601.125	3.457	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95825702	WWHCVEOPPFVYJH-ISCCLHIJSA-N	517.630	3.010	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95835297	IWXBPKNLJDGCTB-LJKQEARRSA-N	623.700	3.306	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)CC1CCCCC1	95846730	QUBNYOYZPRCGDK-ZYLNGJIFSA-N	509.651	3.461	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95862354	MWXRWDOSYLDXOS-JXQFQVJHSA-N	517.671	3.411	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2C[C@H]3OCCO[C@@H]3C2)Cc2ccccc2)cc1	96169928	ZVGSGAYMHAMFES-JGZPXTCXSA-N	575.724	3.441	0	1	KGAF	
COC(=O)COc1ccc(Cl)cc1C[C@@H]1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O	96170414	OVSMQGINKMZUGD-AWEZNQCLSA-N	514.383	3.284	0	1	KGAF	
COP(=O)(OC)[C@@H](O)[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1	96933778	WNINGGPWRFGRBC-HXKBJWFLSA-N	553.593	3.067	0	1	KGAF	
Cc1ccc([C@]2(O)CC[C@@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1	102946390	ANPZZLAVOITWAV-RQTOMXEWSA-N	504.553	3.160	0	1	KGAF	
CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1[C@@H](NC(=O)OCc2ccccc2)[C@H]2C=C[C@H]1C2	103270974	IXWYGOSFRDOORT-SNQOQQGOSA-N	504.583	3.353	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1	104332052	DSJROGBDGFAQIX-WUFINQPMSA-N	593.725	3.163	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	104542886	YSWORSGLIAKKMX-ZEQRLZLVSA-N	541.645	3.075	0	1	KGAF	
COc1ccc(C(=O)N2CCc3nc(N[C@H](C)c4ccc(C(F)(F)F)cc4)n(OC)c(=O)c3C2)c(OC)n1	113827562	WSDFAEVOFGBGJE-CQSZACIVSA-N	533.507	3.104	0	1	KGAF	
CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)c1	117183224	BCPFKHJCHDHGPM-UHFFFAOYSA-N	555.579	3.324	0	1	KGAF	
COc1cc(F)c2nccc([C@@H](O)CN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1	145297647	QADVLLAVDNVSTJ-HBMCJLEFSA-N	515.586	3.057	0	1	KGAF	
Cn1nc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)c(OC3CNC3)c2)cc1C(F)(F)F	145673495	JJUZLYKAJBZXPN-SJORKVTESA-N	609.613	3.202	0	1	KGAF	
CCCS(=O)(=O)c1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(S(=O)(=O)CCC)cc2)cc1	169337232	YEIJTUGHLVCVOR-UHFFFAOYSA-N	648.860	3.236	0	1	KGAF	
CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCN(c3ncncc3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C	169348050	MMCGENFUFLRCPV-FREGXXQWSA-N	571.788	3.351	0	1	KGAF	
CC[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](C)CO2)C[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621679	KGYZXPBLSHLNAJ-HFNWMHSBSA-N	610.829	3.369	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cccc(C(=O)NC4CCC4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F	222120107	FAJJBJXJSFJCMG-NRFANRHFSA-N	632.708	3.059	0	1	KGAF	
CN[C@H](C(=O)N[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@H]1c1ccccc1)C(C)C	238786412	MOBWQUBAQMJFGS-UOOVYFKSSA-N	540.664	3.364	0	1	KGAF	
CC(C)CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1O	255211308	FXOVOXPOOCUDPV-LCLGMVAUSA-N	967.200	3.014	0	1	KGAF	
CC[C@H](C)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	255211929	GFKKFJZHIQTYRK-RPXKIJAKSA-N	745.992	3.307	0	1	KGAF	
CC(C)CC[C@H](O)[C@@H](C)[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	255283590	YCZAEBFSTKVRIP-WEJUMZFGSA-N	580.803	3.153	0	1	KGAF	
CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2ccc(OC(C)C)cc2)CC1	261190556	YZSCOWNDQDGJBY-RAUDBGMVSA-N	907.130	3.462	0	1	KGAF	
O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O	504241674	IKOJGZXGNJBEAX-DTXPUJKBSA-N	604.663	3.426	0	1	KGAF	biogenic
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	504624538	BXKNQKQIBKBMIZ-FMYROPPKSA-N	702.784	3.483	0	1	KGAF	biogenic
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCOc4c(Br)cc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285143	GGPAGKMAFRQSKE-VHLFNOROSA-N	722.335	3.099	0	1	KGAF	
Cc1ccncc1[C@]1(c2cncc(Br)c2C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286697	OYJFYWLIGSYNDT-HJSWHDQHSA-N	707.530	3.009	0	1	KGAF	
COc1ccc(Oc2ccccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587304819	ASZQVQMNUVHQEU-ZRNVJYDMSA-N	644.629	3.438	0	1	KGAF	
COc1ccc(Cc2ccccc2)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308967	UYRJKJDRUYIMIU-BGQHGEOJSA-N	642.657	3.237	0	1	KGAF	
COc1cc2c(cc1OC)[C@@]1([C@H](CC(=O)O)NC(=O)[C@H]3[C@H](NC(=O)OCC4c5ccccc5-c5ccccc54)CN[C@@H]31)N(C)[C@H](C)C2	962573105	MPSCKZAZYHHJIC-XECNKEPCSA-N	640.737	3.244	0	1	KGAF	
C[C@@]1(c2cccc(S(=O)(=O)N3CCNCC3)c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962642855	VEQFUGNDUIWWQA-GGXMVOPNSA-N	502.684	3.291	0	1	KGAF	
Cc1ccc([C@]2(C[C@H](C(=O)O)N3CCN(C)CC3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1	963150681	RXTURYNLZSVZBG-FYQCMVGJSA-N	544.674	3.032	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@H](C(=O)OCC)N1C(C)=O	963304158	RDLCKQFSYQMYCM-KLJDGLGGSA-N	655.682	3.094	0	1	KGAF	
COC(=O)c1nc(N)sc1[C@]1(c2ccc(F)cc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963666160	KGQBNYOTKGCISO-ZRLASMASSA-N	590.633	3.056	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1	1772583366	IMCFJZSAEBPAOV-OAJKMRGVSA-N	589.920	3.449	0	1	KGAF	
COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1NC(=O)Cc1nnc(O)c2ccccc12	1857562291	OBCUZJPWFQZKTN-UHFFFAOYSA-N	504.568	3.272	0	1	KGAF	
C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(Cc4nc5ccc(Cl)cn5c4Br)nn3)c3c(N)ncnc32)C1	1857609661	GQYYHEIAOSIQRK-CQSZACIVSA-N	582.854	3.128	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1	1857773789	WSUUQWSGDOKKOY-UHFFFAOYSA-N	559.627	3.340	0	1	KGAF	
N[C@H](CCC(=O)N[C@H](CS[C@@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C[C@@H]1C(=O)OC2=C13)C(=O)N[C@H](O)C(=O)O)C(=O)O	2356297528	VQWMGESNTDRWLJ-ZRRSWJKWSA-N	722.861	3.130	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)OC1=O	2356334916	PEMAMRSZAFPWDB-WTAPCGBKSA-N	587.758	3.269	0	1	KGAF	
CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)C=Cc1cn(C)cn1)C[C@@H]1C(C)=CC[C@H](C(C)C)[C@@H]1C=C2CO[C@@H]1OC[C@H](O)[C@@H](OC(C)=O)[C@@H]1O	2356482004	DWOIXRLFJBZDSB-RAMBSPEESA-N	656.773	3.244	0	1	KGAF	
CC(C)=CC[C@@H]1C[C@@](C)(C=CC=C(C)C(=O)NC(=N)NCCCCNC(=N)N)[C@H](C=C(C)C(=O)NC(=N)NCCCCNC(=N)N)C=C1C	2356634672	JNQRDCZAPQMGAQ-ZXDLFBMOSA-N	680.947	3.188	0	1	KGAF	
CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCS(=O)(=O)N1CCSCC1	2356761948	OEDRHIPKUUDDGY-GLKRMMSRSA-N	690.885	3.184	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N3CCN(S(=O)(=O)C(C)C)CC3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2	2356763258	DZSICIZWGMPDEC-RNAHPLFWSA-N	658.818	3.182	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)[C@@H](OC)CNC1=O	2356780684	FYTPTQFRMLVCGF-IFWGEFTBSA-N	566.743	3.096	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]3(OC(=O)Nc3cccs3)C2)cc1	72137638	OVMGFXUTWDIOBX-CLJLJLNGSA-N	610.711	3.402	0	3	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)ccc3NC(=O)[C@H]2Cc2ccccc2)cc1	756176	IPUKKQBANWYETG-FQLXRVMXSA-N	556.663	3.199	0	1	KGAF	
COc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1	14943361	VSKGJQQOHQMSIK-PGVCKJCBSA-N	575.706	3.425	0	1	KGAF	
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O	14945959	CLSNAQKQKUYIRO-LJWNLINESA-N	615.613	3.245	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)NCCCc1ccccc1	26388751	VNQCCUAWMCKSAK-DOROXKOXSA-N	683.894	3.264	0	1	KGAF	
CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC	26741970	TZAPOJSPYZNJDT-FDFHNCONSA-N	504.672	3.074	0	1	KGAF	
CC[C@H](C)C(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](O)[C@@H]2OCc1ccccc1	27438536	CIMCPSBOUJPJJK-ZEJQISCQSA-N	654.753	3.359	0	1	KGAF	
CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC(OC(N)=O)CC4)nc3c2)n1	27546492	AZCPMVLIEPZXDV-GQCTYLIASA-N	511.604	3.222	0	1	KGAF	
COc1ccc(CN(C)c2nc(NC[C@@H](C)O)nc3c(N(C)Cc4ccc(OC)c(OC)c4)nc(NC[C@@H](C)O)nc23)cc1OC	27656244	KHXRAZSBTXVFMP-WOJBJXKFSA-N	636.754	3.312	0	1	KGAF	
CN(c1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)(C)C)c1=O)N2)S(C)(=O)=O	29043129	XISZSFJEMVMFNT-UHFFFAOYSA-N	565.699	3.070	0	1	KGAF	
C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(CCOc3ccccc3C(N)=O)c2)CC1	40412458	ZEZFESFLOSRPCK-NRFANRHFSA-N	501.583	3.159	0	1	KGAF	
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)CN1CCN(c2ccccn2)CC1	40466606	MHUXNRAEYRHPFY-IWBOCREPSA-N	507.675	3.007	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	42765307	PFGHAYYAZWJCJS-QEUKOQODSA-N	594.705	3.052	0	1	KGAF	
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	44351198	WTBZNVRBNJWSPF-IRRSPDRYSA-N	558.712	3.499	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccccc1)C(=O)N2	82166590	ZEIODLFJEUGKAX-SAAIGDAKSA-N	530.669	3.174	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C	95680626	QRICJNQKSXKMBF-GQIGUUNPSA-N	564.652	3.453	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)Cc1cncnc1	95708348	LMCYGWFVACRRKL-RRQZXNHTSA-N	514.623	3.183	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2	95901238	SYKSVSITXQFCEU-ZPNKKQCCSA-N	523.586	3.180	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104335560	WLRYCZVPWNHHOG-WDYNHAJCSA-N	607.752	3.409	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)N[C@@H]5CCSC5=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	169328964	FPEZFDXVLJDJAM-ISKRVHHWSA-N	854.083	3.395	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O	169356224	CFKXLZMHZOCZAV-YELCJXNJSA-N	558.716	3.485	0	1	KGAF	
CO[C@H]1COCC[C@H]1N[C@@H]1C[C@@H]2O[C@@H](C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169706004	XMTXQDIZYVDCJX-WFSJVXBNSA-N	509.569	3.095	0	1	KGAF	
COc1c(O)cc2c(O)c1/C=C(/C)C[C@H](OC)[C@H](OC(=O)CN)[C@@H](C)/C=C(/C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2	169720631	OCYBJQUYKIATLP-NHMOUUCMSA-N	617.696	3.301	0	1	KGAF	
CC(C)N1CCN(CC(=O)Nc2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cn2)CC1	221323833	CTIVLKKKDOQMJC-QFIPXVFZSA-N	544.639	3.062	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O	255200806	BRAQGYOYQRQKSH-WXIUBCRESA-N	794.932	3.004	0	1	KGAF	
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	255260617	QDYPTQWAAOGCJD-KNFUUEPTSA-N	867.083	3.012	0	1	KGAF	
CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@]6(C)C[C@H](C(C)(C)O)CO6)[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	255281315	XPBUEULCWJLDSZ-MGURLEHDSA-N	664.877	3.328	0	1	KGAF	
OCC12C3[N@](Cc4ccc(O)cc4)C4C5(CO)C([N@](Cc6ccc(O)cc6)C1C3(CO)[C@H]5c1ccccc1)C4(CO)[C@H]2c1ccccc1	299811815	LVJJNVPEHFNADC-BGZCSKGGSA-N	646.784	3.427	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2	299878324	IWAVXPAVOYZRSA-GGCFSWKVSA-N	632.758	3.376	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c(N)ccnc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586913364	QXBSQYXZSQCAEG-WQQBWVMKSA-N	584.758	3.445	0	1	KGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)OCc1ccccc1	587226717	XNHFQAHUOLTJBD-SZAHLOSFSA-N	724.840	3.465	0	1	KGAF	
CC(C)COc1ccc(Cl)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286794	SWLOVWCCDYZURK-JQEKMVKZSA-N	629.058	3.325	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(O)cc2)(c2ccc(Cl)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287530	YHBFHRIPKDPOCB-NDEKLWFNSA-N	649.048	3.199	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2cccc(Cl)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287883	ZXKXMGCVRKWVCP-QVOCDDILSA-N	633.049	3.493	0	1	KGAF	
COc1ccc(/C(=C\N(C)C)[C@@]2(c3ccc(OC)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587294091	KCLPKMGPMVBCJP-WARMYUPPSA-N	727.763	3.411	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cc[nH]c2)(c2cccc4ccccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587302166	AGUDYQWAORNMEL-VBCOLLMZSA-N	637.641	3.321	0	1	KGAF	
Nc1ncnc2c1c(-c1cc(F)cc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCS(=O)CC2)C1	653740779	ZGWCTFPWFCDXAF-WMQCIHAUSA-N	513.639	3.393	0	1	KGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@](c3ccc(Br)cc3)(c3ccc(C4OCCO4)s3)N2C(=O)[C@@H]2CCCN12	963217455	GCOGNAOVRCDGAW-RPPIVITFSA-N	555.454	3.329	0	1	KGAF	
COC(=O)c1cnn2c1C[C@@]1(C=C2)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963806240	FXPYRMIWMCEEAB-LJAQVGFWSA-N	526.549	3.358	0	1	KGAF	
CCNC1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772657220	DXGMTPGHDXAEJZ-UHFFFAOYSA-N	588.019	3.283	0	1	KGAF	
COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC	1857590650	OPELYZQWTVKOJN-UHFFFAOYSA-N	549.690	3.037	0	1	KGAF	
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@H](c2ccc(F)c(C(=O)N(C)Cc3cc(C)[nH]n3)c2)NC(=O)N1	1857653899	VMUHCBLMQWIREU-QHCPKHFHSA-N	516.537	3.272	0	1	KGAF	
Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)N[C@H](C)C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c2o1	2356435580	HJJPVWPECZIDDC-SBHAEUEKSA-N	527.577	3.216	0	1	KGAF	
CCCCCC=CCC=CC=CC=C[C@H](SC[C@H](NC(=O)CC[C@@H](NC)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	2356511605	FPLBRCJNODNRQZ-RSYZFUPGSA-N	639.812	3.038	0	1	KGAF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356606903	IHSYMUOQDGPYKS-DGCVYNTGSA-N	564.760	3.228	0	1	KGAF	
Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)C4CCOCC4)[C@H](O)[C@H]3O)cc(C(=O)O)cc2c1O	2356616606	YZMGXBWLTNNXOW-JERKEADKSA-N	668.736	3.465	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1	72138566	DAXQIAKNPNQJOC-AVYPCKFXSA-N	529.428	3.129	0	3	KGAF	
CCCCCCNC(=O)O[C@]12CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]1(O)CN(S(=O)(=O)c1ccc(C)cc1)C2	169355251	BLDSGFCMOYXVKL-VSGBNLITSA-N	612.746	3.398	0	3	KGAF	
COCCNC(=S)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5ccc6c(c5)OCO6)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O	199739271	XROIPGCGKOWALF-VPZZLVTDSA-N	550.681	3.211	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	755927	AZNNTAUGLDWQPU-XZWHSSHBSA-N	584.717	3.464	0	1	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21	788043	YTLRRAQMPFESFU-HHHXNRCGSA-N	575.710	3.475	0	1	KGAF	
CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	4326427	DSEKSQPAUVKXCN-SVBPBHIXSA-N	607.777	3.305	0	1	KGAF	
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N[C@H](c1ccccc1)c1cc2ccccc2[nH]1	14943222	PMFRGRJAWCHTET-TWRHIWMGSA-N	569.706	3.094	0	1	KGAF	
NC(=O)CC[C@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	26577119	KVVSAASHRNEHPB-IGZFQWDLSA-N	549.649	3.262	0	1	KGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccnc1	26735949	OORCGJRAVZCRTO-OFNKIYASSA-N	501.543	3.088	0	1	KGAF	
N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c1	27645152	OBSWDYLRJXHFOL-UHFFFAOYSA-N	529.504	3.137	0	1	KGAF	
O=C(OCCC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1	28704224	CBYDXWRRVYPUBV-QFIPXVFZSA-N	522.067	3.377	0	1	KGAF	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C5CCCCC5)CC4)ccc3OCC)nc12	42852251	DWBAVJDEEVXEOU-UHFFFAOYSA-N	542.706	3.314	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C(=O)CCCO[N+](=O)[O-])CC2	42989738	NIMRUZVDFUTZIN-SFHVURJKSA-N	502.520	3.182	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46C[C@H]4O[C@@]4(C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O	43562126	SEHQMXOXGIZASS-KMNGBJDXSA-N	530.658	3.431	0	1	KGAF	
O=C(c1ccco1)N1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc(Br)s2)c2ccccc2)CC1	59514353	KWMKPWIFDIPSRV-LJQANCHMSA-N	538.445	3.108	0	1	KGAF	
CN1CCN(C[C@@H](O)COc2ccc(C(c3ccc(OC[C@H](O)CN4CCN(C)CC4)cc3)(C(F)(F)F)C(F)(F)F)cc2)CC1	72147706	PWGQINQDVRGCCG-CLJLJLNGSA-N	648.689	3.072	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(Br)cc1)C(=O)OC1CCCCC1	72147818	HFTPPZHODJLJRH-KDFBYGIPSA-N	648.419	3.343	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)Cc2ccccc2OC)C1	82198858	XLWXGFDLQINOAA-FGZHOGPDSA-N	514.619	3.366	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](C)NCC1CC1)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1	84722777	SDUJONKIPUMXGG-FAQZDJIUSA-N	518.702	3.455	0	1	KGAF	
CCCCC[C@@H]1C[C@]2(O)[C@H](O)[C@@H](O)[C@H](Oc3cc(C(=O)O)cc4cc(C)c(C(C)=O)c(O)c34)O[C@@H]2[C@]2(O)CCC[C@@H]12	85511684	DARRKIXYSHSMBZ-PKWWJAEXSA-N	572.651	3.443	0	1	KGAF	biogenic,in-vitro
CS(=O)(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)c(=O)[nH]c2c1	95604970	KCUYNWOBILFRDZ-INIZCTEOSA-N	511.025	3.353	0	1	KGAF	
CNC(=O)[C@@H]1C[C@@H](F)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1	95613047	OVZAFHPZNKQRQH-BWACUDIHSA-N	530.729	3.068	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC1=O	95775967	AZOGVJPARJJFPC-UQARTHHBSA-N	558.764	3.009	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95819314	IUQRRZZWUKHPPJ-BATDWUPUSA-N	586.711	3.453	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)NC(C)C)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95846707	WIRBBZYHXKWEBD-MZLICYQSSA-N	546.690	3.066	0	1	KGAF	
COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1	95901646	JDHDHCLBKAEOSQ-FTJYFCJYSA-N	523.508	3.497	0	1	KGAF	
COC(=O)[C@]12C[C@@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(O)c1C)C2	101000287	BPOYQJKQFYBKEA-DCVFMUOISA-N	628.811	3.319	0	1	KGAF	
CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN	104356837	PRCOKMCFNFBNQS-XRODADMRSA-N	550.144	3.265	0	1	KGAF	
COc1ccc(CNc2nc(N3CCN(CCNC(=O)c4ccoc4)CC3)nc3cc(OC)c(OC)cc23)cc1OC	105126054	TXPLEWLCQXLDFN-UHFFFAOYSA-N	576.654	3.421	0	1	KGAF	
CCOc1nn2c(=N)n(CC(=O)c3cc(OCCCO)c(OC)c(C(C)(C)C)c3)nc2c(CC)c1CC	115498413	MGFHFSQFCYLWGU-UHFFFAOYSA-N	513.639	3.484	0	1	KGAF	
CC[C@H](C)COc1cccc([C@H](NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c2ccccc2)c1	116098522	WTTWCNDNXFLKHK-NBGIEHNGSA-N	515.632	3.035	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OC[C@H]4CC(=O)N(c5cccc(F)c5)C4)nc3)nc2n(CCC)c1=O	149147751	VESWEOVBAAYQLB-KRWDZBQOSA-N	520.565	3.339	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@H]2[C@H](OC(=O)C=C(C)C)[C@@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C	169371150	WOVSJGHVUPQNQC-LNLZLQQPSA-N	807.931	3.156	0	1	KGAF	
CCC(=O)O[C@H]1[C@@]23O[C@]4(C)O[C@@]2(C[C@H](OC(C)=O)[C@]2(C)[C@@H]3CC(=O)O[C@H]2c2ccoc2)[C@@]2(C)[C@@H](CC(=O)OC)[C@@]3(C)C[C@]2(O4)[C@@]1(O)[C@H]3OC(=O)C(C)C	255252998	OGNUDDXQTPMOQQ-DNEACPNISA-N	744.787	3.436	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccccn3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@@H]2C=CC=C[C@H]21	299808471	UVWSSLNWVLOXPY-DGZYLGBSSA-N	723.793	3.103	0	1	KGAF	
CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2[C@H](O)C(CI)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]231	299812530	GXBTXQSJIVYYOL-WUYGRXNMSA-N	633.523	3.476	0	1	KGAF	
CO[C@@H](C[C@@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C/C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@]1(O)[C@@H](C)C(=O)N(C)[C@]12C(=O)O[C@@H]2C	299826575	NSTDWVVCICGULY-LEBHXFMPSA-N	687.831	3.157	0	1	KGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(I)cc3[nH]2)C(C)C)cc1	586933164	NERZLXPUYDMCIG-IBGZPJMESA-N	526.400	3.479	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc5c(cc4[nH]3)OCC(=O)N5)c2)cc1	586952640	JOUGIVXLUSMDMS-CMDGGOBGSA-N	604.645	3.192	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587224777	NHLHJMDIVIJVMG-JKDFXYPNSA-N	580.530	3.094	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(F)cnc(Br)c2[nH]1	587231659	UIDGUPPQGNCJGZ-UHFFFAOYSA-N	711.623	3.060	0	1	KGAF	
C[C@H](Oc1ccc(Cl)cc1Cl)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284212	GDZIOFZIVFWNDF-WXRDNGSBSA-N	649.476	3.429	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2sccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1	587490243	FSZPNIZYWGKMOF-URXFXBBRSA-N	513.597	3.303	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H]4CC(=O)c5ccc6c(c5O4)CCCC6)[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](O)[C@H](O)[C@H]1O	587534964	HJOUOVRZTGSBKD-VSTTYFNQSA-N	722.872	3.464	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CCCOc1ccc(I)cc12	961946071	AOJPLRIHQMKLNH-JCGRVDTESA-N	639.490	3.399	0	1	KGAF	
O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(C=C(CO)O[C@H](CN3CCC(Cc4ccccc4)CC3)C2=O)N1	962705276	VMVRDBWXJSPQFW-BXTSTYNKSA-N	562.560	3.438	0	1	KGAF	
CCN(CC)C(=O)CN1C(=O)[C@@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21	963171320	BHXHSQWVTKJUCY-QMHKHESXSA-N	509.912	3.416	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1[C@@H](C(=O)c1ccccc1)c1ncc[nH]1	963732924	VCRRGHDXJUJQPI-CQJMVLFOSA-N	524.577	3.231	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCOC(=O)N4CCOCC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772580842	KYRNYPFGGXYKMJ-SZPZYZBQSA-N	728.157	3.349	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(CCc3ncccn3)cc12	1772637896	DFBSQXVNDMWNFN-YHBROIRLSA-N	555.466	3.114	0	1	KGAF	
CC(C)C[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	1772648448	VUKVFUCKRNZAAR-CPPMQADQSA-N	581.666	3.014	0	1	KGAF	
O=C(NC1CC1)c1ccccc1N=c1[nH]c(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl	1857553770	NHQIEUKVRYJWGO-UHFFFAOYSA-N	522.993	3.169	0	1	KGAF	
CC[C@H](C)[C@H](N)C(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3	1857634870	BEVMNACPYNTJJH-RNQIOAQISA-N	527.570	3.334	0	1	KGAF	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@](C)(CC[C@@H]21)[C@@](O)(c1cn(CC(=O)N[C@@H](C)C(=O)O)nn1)C3	1857654642	TXCYIBSLQOWRHT-FXRSTESJSA-N	530.666	3.031	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COCC[C@@H]6[C@@H]5C)CO4)[C@H](O)[C@@H]3O)c2c1O	2356380099	REKDQMQQTXTTJJ-ZJPBTVHPSA-N	680.747	3.029	0	1	KGAF	
CC(C)[C@@H]1Oc2ccc(cc2)C=CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1NC(=O)[C@H](C(C)C)N(C)C	2356587005	VQVWXDPUQDBOFU-DZUOILHNSA-N	559.711	3.470	0	1	KGAF	
CC(C)=CC(=O)O[C@@H]1C[C@@H]2C[C@@H](OC(=O)C(C)=CC(=O)O[C@H]3C[C@@H]4C[C@@H](OC(=O)C=C(C)C)[C@@H](C3)N4C)C[C@H]1N2C	2356627875	ZDZMTNGYZHLLRC-COQYUAEZSA-N	572.699	3.245	0	1	KGAF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@@H]2[C@H]3C[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@@]35O	2356648107	ODXNUTRLTBMGBO-DTMQBDHGSA-N	512.643	3.158	0	1	KGAF	
COC(=O)[C@@H]1[C@H]2[C@H](OC(C)=O)[C@@]3(OC2(C)C)[C@H](C)CC[C@H](OC(C)=O)[C@@]3(C)[C@@H]1OC(=O)c1ccccc1	2356652220	TYHOETIIVMWIDT-XYPUYKRVSA-N	516.587	3.478	0	1	KGAF	
COC(=O)[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(COC(C)=O)CC[C@@]3(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]21C	2356657354	BZXBDGTYMURYHW-BXRAMFKPSA-N	720.897	3.188	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H]2[C@H](C)[C@H]([C@@H]3C=C(C)C(=O)O3)O[C@]23CC[C@]2(O)C[C@]45OC(=O)C[C@@H]4OC(C)(C)[C@@H]5CC[C@@H]2[C@]13C	2356744500	NIEWGKGQPUZIJM-VHBWVWEGSA-N	558.668	3.394	0	1	KGAF	
CC(=Cc1csc(CO)n1)[C@@H]1CC=C(CO)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1	2356788020	WFGBIZQKLKDZTA-QGFYSKKTSA-N	523.692	3.423	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)NC(=O)[C@H]([C@H](C)OC(C)=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C	2356822478	FVYMRVAKZSUKNW-MHCXOWHQSA-N	812.018	3.112	0	1	KGAF	
CCCCCCNC(=O)O[C@H]1CN(C(=O)OC(C)C)N(C(=O)OC(C)C)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@]12O	72139667	LAIHCNCFWKZTIC-FMGHJNRGSA-N	612.746	3.397	0	3	KGAF	
O=C(NCCC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)OCc1ccccc1	4417151	FPUGAZFVBFVDGD-KCHLEUMXSA-N	545.636	3.339	0	1	KGAF	
CC(C)(NC(=O)CCc1ccc(O)c(P(=O)(O)O)c1)c1ccc(OCC2CCCCC2)c(C(N)=O)c1	26397008	JBUDQDMQINLEDE-UHFFFAOYSA-N	518.547	3.237	0	1	KGAF	
COc1ccc(C(=O)O[C@H](C(=O)N2CSC(C)(C)[C@H]2C(=O)NC(C)(C)C)[C@@H](N)Cc2ccccc2)cc1	26658531	XHZQCESNKTXHIG-RJGXRXQPSA-N	527.687	3.385	0	1	KGAF	
C[C@@](Cc1ccccc1)(NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	27091952	CGJWVBCGBAONJB-QRQMUESOSA-N	519.642	3.194	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)[C@H]4COc5cc(Cl)c(Cl)cc5O4)CC3)nc(N)c2cc1OC	27652331	ZOKQPUDYDIMHKG-HXUWFJFHSA-N	520.373	3.025	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(Cn3cncn3)CCCCC2)CC1)[C@@H]1Cc2ccccc2CN1	28379705	UADIYHHRKSUFNM-URLMMPGGSA-N	590.172	3.221	0	1	KGAF	
C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@]1(=O)OCC[C@@H](c3ccc(F)c(F)c3)O1)O[C@H]2n1cnc2c(N)ncnc21	28710277	XDAGKCNKVRBFPH-QRPOCGTOSA-N	539.388	3.181	0	1	KGAF	
CCOC(=O)[C@@H](CSC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1)NC(=O)C(C)(C)CO[N+](=O)[O-]	38750111	FYPGPIFFJRREOU-FOIQADDNSA-N	506.577	3.494	0	1	KGAF	biogenic
CC(C)(C)OC(=O)[C@@H](NC(=O)N[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@H]3[C@@H](CN2C1=O)C3(C)C)C(C)(C)C	49823132	XXGJUQCAAYVQPH-PTUJELLYSA-N	647.858	3.347	0	1	KGAF	
O=C(Cn1c(=O)c2cccn2c2cc(Br)cnc21)NCCCN1CCN(c2ccc(Cl)cc2)CC1	66156562	KHBHPXDAFYEHON-UHFFFAOYSA-N	557.880	3.394	0	1	KGAF	
CC1(C)O[C@@H]2[C@H](O1)[C@H](n1c(SCc3cc4cc(Br)ccc4oc3=O)nc3cncnc31)O[C@@H]2CO	71316542	CONMWMMSBZOHBI-DOADOZAASA-N	561.414	3.397	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@@H](N)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O	72136578	YHDUTAZHCZODDF-VKDNIZPPSA-N	610.796	3.489	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1	82165570	FJQOAGCNWWQWMK-IZZNHLLZSA-N	520.674	3.316	0	1	KGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95726680	NZHPTOYOWBWCFV-YPCDYVTLSA-N	502.615	3.373	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O	95860997	ISYFMJXYMJMUKD-XVTZWQNCSA-N	550.077	3.229	0	1	KGAF	
CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95862007	UGHRLCJQQBYBPV-SBZFUYPRSA-N	512.651	3.349	0	1	KGAF	
COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@@H]2Cc3ccc(O)c4c3[C@@]1(CCN2C)[C@H]5O4	100851892	HUWWGEQBJZGBDA-AQTDEPRZSA-N	635.761	3.347	0	1	KGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)OCCN(CCN)CCO)co2)cc1	104950573	OGUYWYCGHLPPHN-GDLZYMKVSA-N	596.725	3.412	0	1	KGAF	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21	118514219	QDSANNKDHYCQQO-PKTZIBPZSA-N	530.046	3.407	0	1	KGAF	
CN(c1ncccc1Nc1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12)S(C)(=O)=O	148192408	ZENIDAUAXBWJDQ-UHFFFAOYSA-N	522.635	3.482	0	1	KGAF	
CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)NC[P@@](=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1	169359047	YESRVWYRSOICAY-MDMAHDEASA-N	669.760	3.265	0	1	KGAF	
COC(=O)C[C@]1(OC(=O)[C@H]2C(OC)=C[C@]34CCCN3CCc3cc5c(cc3[C@H]24)OCO5)CCC(C)(C)O1	238746117	KTGKQJVJRAXNGX-JZTSUELASA-N	513.587	3.441	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	253916209	RSWCRIZKTCXEMI-GTEJHQHNSA-N	662.784	3.445	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H]2[C@H](C)[C@@H](OCN2C(C)C)[C@]1(C)O	253930701	YGJLSGLLHWSGJA-PUFGFWIRSA-N	789.061	3.291	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](OC(=O)c2cccnc2)[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@H]([C@H](C)O)[C@@]12C	255203154	CQNYSPSUCSXRLG-XJVPYFBWSA-N	515.647	3.274	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@@H](N2CN(C)[C@H](CC(C)C)C2=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](C(C)C)OC(=O)C[C@@H]1O	255228340	LSLAZLSLSCFXNW-PXALLNIRSA-N	955.204	3.102	0	1	KGAF	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1	586929469	DKBKPCZJEFKGQU-UHFFFAOYSA-N	562.696	3.140	0	1	KGAF	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4c(Br)cnc(Br)c4[nH]3)c2N)C1	586954939	JAXHKRTXXMVLKS-UHFFFAOYSA-N	501.204	3.050	0	1	KGAF	
COc1cc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2cc1C	587128057	INAMQNLIGCPEQW-LKZKAFSPSA-N	881.866	3.022	0	1	KGAF	
Cc1c(Cl)ccc2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[nH]c12	587286754	SEXZCJYYJINEPV-PDOHALIKSA-N	610.015	3.080	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(F)cc(Br)cc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288268	CPTUVJROVMOUGM-KDWGYMCNSA-N	698.288	3.301	0	1	KGAF	
Cc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1C1CCCC1	587297441	HBAZUYQVTBIYMU-PUJFXAHDSA-N	607.656	3.171	0	1	KGAF	
Cc1ccc(-n2cccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587299248	SGRHWEBWACOLGO-HJSWHDQHSA-N	615.635	3.045	0	1	KGAF	
Nc1ccc([C@]2(c3cc4ccccc4o3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587299871	YZSZRHNWBHPRIS-APFQIPFXSA-N	653.640	3.168	0	1	KGAF	
COc1cc2c(cc1OC)[C@H]1C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@@H](CC(C)C)CN1CC2	587305631	YQVODYWQZBJVEZ-YCQBVUMXSA-N	733.811	3.317	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1	587840649	MDQCTCGOUKLMHG-HXPMCKFVSA-N	505.431	3.112	0	1	KGAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C[C@@H]3CN(CCO)C[C@H]3C2)c(-c2cncnc2)c1	1772635953	RRQYULJTSGQGOU-OALUTQOASA-N	514.508	3.050	0	1	KGAF	
COC[C@@H]1OC(=O)[C@]12N(C)C(=O)[C@H](C)[C@]2(O)[C@H](C[C@H](C)[C@H](O)C=CC=CCNC(=O)C(C)(C)[C@H](O)C(C)=CC=CCC=Cc1cnc(C)o1)OC	2356378730	UWVACVANDOOIFF-MEYKCWLKSA-N	713.869	3.056	0	1	KGAF	
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	2356394491	BBZARHAQLAEKQD-RGODFAACSA-N	595.612	3.108	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1Cc2c(c([C@@H](CCCO)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C	2356531706	JCBDWRRBOHDFJS-RXVVDRJESA-N	538.597	3.294	0	1	KGAF	
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(CO)C(=CC[C@@H]4[C@]5(C)CC[C@@H](OS(=O)(=O)O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]2C1	2356619844	VNYJXEZBENRFLV-MVDROPNFSA-N	714.915	3.292	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C[C@@]3(O)O[C@@]4(CC(=O)[C@@H]2OC(C)=O)[C@@H]2CC(=O)O[C@H](c5ccoc5)[C@]2(C)CC[C@@H]4[C@@]13C	2356683620	BAUVGOFRJVLOQU-DQNGJSSNSA-N	544.597	3.258	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95852778	QYYXGHRGMRCFCC-RJYGXOMWSA-N	538.601	3.148	0	3	KGAF	
CN(C)Cc1nccn1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1	1494455	IBHNCZUUOXCFBP-UHFFFAOYSA-N	563.544	3.420	0	1	KGAF	
COC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1Cc2ncccc2C1=O	27900033	FGJCVOIMFXKYOT-ZSLRCHCDSA-N	592.737	3.169	0	1	KGAF	
CC(=O)N1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1	28528422	VPVZATBGFQTDCA-FIRIVFDPSA-N	600.163	3.335	0	1	KGAF	
COc1ccc(/C=C2\CS(=O)(=O)C[C@@H]3C2=NN(CCCN2CCN(C)CC2)[C@H]3c2ccc(OC)cc2)cc1	29312226	MLDGDOXCZGCODT-UVYJVUIESA-N	538.714	3.182	0	1	KGAF	
CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2cc3sccn3c2)c1	42808724	SKXPMKWAFORODZ-SMGXNKOPSA-O	607.783	3.362	0	1	KGAF	
CC(=O)OC(OC(C)=O)c1cc(C(C)(C)C)cc2c1O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2	42891181	KWZUYCXCMSYPSK-QQJHYMGLSA-N	578.511	3.455	0	1	KGAF	
Cc1cn([C@H]2C=C[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)O2)c(=O)[nH]c1=O	43683285	AZWOZRYKHAVSSV-ISANQSQQSA-N	533.518	3.356	0	1	KGAF	
O=C(O)c1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1	49757297	FCMPZNLRTQBTNK-UHFFFAOYSA-N	632.660	3.368	0	1	KGAF	
C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)nn2)CC1)C(F)(F)F	53229335	WKKOHQLJDSOVDS-LBPRGKRZSA-N	526.459	3.191	0	1	KGAF	
Cc1ccc2nnc(C(=O)NCCCOCCCCOCCCNC(=O)c3nnc4ccc(C)cc4c3N)c(N)c2c1	66251543	GKSVLMMFXZTOLA-UHFFFAOYSA-N	574.686	3.108	0	1	KGAF	
Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)C3CCC3)CC2)CC1	71296070	VKMTZVHITCDFFV-UHFFFAOYSA-N	523.671	3.117	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3ccc4[nH]nnc4c3)nc(NCc3ccco3)c2cc1OC	82118229	UKTZVPRRYLVJTL-UHFFFAOYSA-N	516.562	3.332	0	1	KGAF	
CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(Cl)c1)CC3	82201347	LIZKUUSZGMULJL-IBGZPJMESA-N	526.037	3.385	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](C)CO)OCC	82213357	BSCQOWNKYSOXPD-BWAGFHJFSA-N	512.584	3.233	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1	82235774	QMSHGYRYZGSOEY-FTJBHMTQSA-N	536.673	3.104	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236951	HYZIOABJRWKMOJ-OFAXGOBFSA-N	535.110	3.029	0	1	KGAF	
O=C(O)CCCc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc4cc(C(F)(F)F)nn4-c4ccc(Cl)cc4)N3C2=O)cc1	95536557	GOXOKUQGCHAYMX-GSDHBNRESA-N	805.163	3.186	0	1	KGAF	
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](NC(=O)c4ccccc4)[C@@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	95550585	RNAMJRRGAKLJRS-FLLYTXIKSA-N	811.881	3.165	0	1	KGAF	
CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(F)(F)F)S(=O)(=O)c1ccc(OC)cc1	95553283	ZSKOFENGXLFSDF-BJKOFHAPSA-N	603.660	3.253	0	1	KGAF	
CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)OCc3ccccc3)[C@@H]3[C@@H](C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O	95606743	OFWACGBQPJTWDP-FODYAUKGSA-N	823.889	3.368	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H]1C	95686860	FGZVYTDOFXFLTK-LLJLJFOGSA-N	530.597	3.449	0	1	KGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1ccncc1)O2	95703530	NLFSWGHGYXLIAA-MHPIHPPYSA-N	504.587	3.145	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2c(C)noc2C)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95847255	PNSFUTWOPPXSCO-UZEJHQAJSA-N	615.709	3.485	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95857561	UCFUIHLHJQJJKY-PWWNZBMUSA-N	595.718	3.497	0	1	KGAF	
CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95899018	WFGAJOALFFTPKS-GSHUGGBRSA-N	553.530	3.337	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	102782546	SSFHEAZTMISMHK-JMLLAOEXSA-N	572.511	3.055	0	1	KGAF	
CCN(CC)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cc(C)cc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	103574742	NYKHOKYMCTYWAW-LJJRVUPSSA-N	522.690	3.183	0	1	KGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCCN1CCN(C)CC1	104187633	AUYVJHUZJNFHBX-ISKFKSNPSA-N	515.452	3.303	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104335577	WLRYCZVPWNHHOG-URLMMPGGSA-N	607.752	3.409	0	1	KGAF	
COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC(C)CC3)C(=O)[C@H]24)c1	104762436	ZBONOCGHDMYDLK-PNKSDJGKSA-N	564.727	3.355	0	1	KGAF	
CC1CCN(C(=O)[C@@H](CCn2ccnc2Cl)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1	115088014	RZLSSFILWYBGQK-MRXNPFEDSA-N	508.859	3.421	0	1	KGAF	
CCOc1cnc(-c2ccc(NC(=O)Nc3ccc(NS(C)(=O)=O)cc3)cc2)nc1N1CCOCC1	118175599	UXAGWDGMSIYELR-UHFFFAOYSA-N	512.592	3.394	0	1	KGAF	
C[C@H]1CC[C@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1	119257611	IDGKMGZVTKHZDA-DVMLMXSMSA-N	559.788	3.479	0	1	KGAF	in-man
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)CCc1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O	169373611	WMHBWRNWFMOJQJ-PDXFRACMSA-N	658.789	3.163	0	1	KGAF	
Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OC[C@@H]3NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1	169697143	WPZQFRGWZRSMKV-HNNXBMFYSA-N	524.862	3.097	0	1	KGAF	
CCCCNC[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C	199709301	NLYWKTUMRPKVOG-AOYPEHQESA-N	526.703	3.075	0	1	KGAF	
CCCCCO[C@H](CN1C(=O)N(C[C@H](COCCCC)OC(N)=O)C(=O)[C@](CC)(c2ccccc2)C1=O)OC(N)=O	254101099	DXCDTAQKDOXTKV-WENCSYSZSA-N	578.663	3.034	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	299815861	JUMRSGDJJITQFW-BTWZCXIASA-N	738.956	3.408	0	1	KGAF	
CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CCCCCCNC1=O)C2=O	299818457	WJJUVGVTGRRHFV-YNOSRJHOSA-N	786.012	3.496	0	1	KGAF	
COC(=O)c1ccccc1-c1cccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587306527	JZTAKPMLHQZEIW-VWDUUNGPSA-N	670.667	3.265	0	1	KGAF	
C[C@]1(c2scc(Br)c2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314946	NENMSORXIBOMLL-YCACVHODSA-N	700.354	3.398	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](CNCc2cccnc2)[C@H]2NC(=O)O[C@]12C	1772624219	ZMGNCADTSOCAQR-ROTXFOCISA-N	760.926	3.214	0	1	KGAF	
Nc1ccc2c(c1)COCCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O	1772640672	SCQKXPCHIZDWDV-NEOPOEGOSA-N	617.765	3.200	0	1	KGAF	
COc1cccc(-n2cc(COC[C@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)c1	1857570953	GLBVUNGDFBWWLI-AICJDKESSA-N	922.171	3.448	0	1	KGAF	
COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@H]3CNS(=O)(=O)c2ccc(Cl)cc2)CC1	2356298146	XGEJKSXJRUIWPM-FUDKSRODSA-N	519.111	3.160	0	1	KGAF	
C[C@@H]1CC[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]2[C@@H]1C	2356345877	CNLHARKNOPEQIC-ICHRGDJVSA-N	634.851	3.320	0	1	KGAF	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)cc1	38145179	MNFSSPFFWLCPPS-UZUQRXQVSA-N	532.626	3.297	0	3	KGAF	
O=C1N(Cc2cccc(-c3nnn[nH]3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2nnn[nH]2)c1	26174612	VONDGXFKSSKVJE-ZRTHHSRSSA-N	642.724	3.429	0	1	KGAF	
CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)CC1	26280206	FXVQHGIESKOKTM-DEOSSOPVSA-N	542.636	3.187	0	1	KGAF	
COc1ccc2oc(C(=O)[C@H](Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1	28755517	ORAVNVBIQVBAJU-QHCPKHFHSA-N	541.539	3.392	0	1	KGAF	
COc1ccc([C@H](Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC	28958076	FAPFLIWIGPTUPT-VXKWHMMOSA-N	500.617	3.258	0	1	KGAF	
O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088762	UKSZLKJLWYGBCP-FCHUYYIVSA-N	545.042	3.369	0	1	KGAF	
COc1ccc2c(c1)c(CCNc1ncnc3c1ncn3[C@H]1O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]1O)cn2Cc1cc(C)ccc1C	49785337	AYSFKOAVPQTZML-CILKRHGOSA-N	611.703	3.007	0	1	KGAF	
CC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1	72149325	ZNCPPYSUBBCNAA-CPCREDONSA-N	680.854	3.033	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2coc(-c3cccs3)n2)CC1	82084612	YYVHRHMWPCZWEO-JOCHJYFZSA-N	527.716	3.189	0	1	KGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)C[C@]12CC[C@@H](C)CO2	82139942	YDBRFMDZIPLWGD-DGQNUWHNSA-N	592.814	3.252	0	1	KGAF	
C/C=C1\CN2[C@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C(=O)c4ccc(OC)c(OC)c4)[C@H]32)[C@@H]1OC(C)=O	84757957	OHBRMEZFQBFOIN-RCZFUCNJSA-N	558.631	3.498	0	1	KGAF	
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOC1=O)S(=O)(=O)c1ccc2ncsc2c1	95557438	XRNXFMBNIGYKEJ-KSNOWIBYSA-N	604.751	3.484	0	1	KGAF	
O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ncn[nH]1	95596265	XTXCNHNANZALFA-VPKVUBIPSA-N	560.000	3.067	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95701283	CZHSEBKISOBDGL-MHPIHPPYSA-N	552.690	3.482	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(C)(=O)=O	95755099	HZSXZCOBWRAVOF-QZMQVMSPSA-N	586.633	3.390	0	1	KGAF	
CO[C@@H]1CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C(C)C)Oc2ccc1cc2	95915033	BINQKWRSNMBDHS-FYYQJAJYSA-N	566.743	3.096	0	1	KGAF	biogenic,in-vitro
CC1(C)NC[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C1=O	96284522	ZRMVQEXEUYMWKY-XZWHSSHBSA-N	545.590	3.413	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cnccn4)C3)nc(NCCCN(C)c3ccccc3)c2cc1OC	105131064	UCQAJONULHADKC-FQEVSTJZSA-N	542.644	3.384	0	1	KGAF	
CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)[C@@H](C)[C@H](c4ccccc4)C3=O)CC[C@H](OC)[C@@]34[C@H]2[C@H](OC)[C@](O)([C@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC	169364277	CWUXIRDQYHRHHP-KUTMZQOKSA-N	758.909	3.429	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC([C@H]1C(=O)[C@H]3CCCCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)=N2	169686375	JFSHEWWTWNTZAT-IEIRFRATSA-N	576.672	3.086	0	1	KGAF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	169713559	XGOFEAGVTCKQCQ-FPCSIFGMSA-N	833.081	3.285	0	1	KGAF	
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C[C@H]3COB(O)C3)S(C)(=O)=O)c(C3CC3)cc12	200601370	YJJYFRANFSBQGD-AWEZNQCLSA-N	500.357	3.369	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOC[C@@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl	211062874	HYOCBTTZXCDPCE-AEFFLSMTSA-N	525.414	3.144	0	1	KGAF	
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3C2(C)C)[C@]2(C(=O)O)CC[C@@H]([C@H](C)CC[C@](C)(OC(C)=O)C(C)C)[C@@]2(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]1O	299810926	WMOIUTVCNAQFAG-FUXNFDCQSA-N	896.125	3.348	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(Br)c(O)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127703	AEOJNRBVTYMWIG-LJWNLINESA-N	932.708	3.173	0	1	KGAF	
CCNC(=O)c1cccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587295722	NKSXLCVAVANGHT-FBRXPQOASA-N	669.683	3.054	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC	587573427	WMJGRINGSXXDHR-CCLHPLFOSA-N	533.468	3.253	0	1	KGAF	
CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O	587761561	PWYWAEJCWXDEED-BGJPBQGDSA-N	507.356	3.394	0	1	KGAF	
CCN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@@H]2C1	1772576442	XFVZTQBKTBZAMP-HOTGVXAUSA-N	600.030	3.092	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C1=O	1772579721	DCCDKFSIGJHIIF-IPGTZRFSSA-N	550.744	3.343	0	1	KGAF	
CCOP(=O)(OCC)[C@@H]1C[C@@H](Cn2c(=O)n(C(=O)c3ccc(F)cc3)c(=O)c3ccccc32)ON1C	1772596815	MZMAYYYLWGEQHA-GHTZIAJQSA-N	519.466	3.219	0	1	KGAF	
CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O	1857556738	PNLTZPWERCPQEA-KCHLEUMXSA-N	558.764	3.287	0	1	KGAF	
O=C(N=c1[nH]nc(CCSCCc2n[nH]c(=NC(=O)c3cccs3)s2)s1)c1cccs1	1857557872	WGXKDRUWQFFMOC-UHFFFAOYSA-N	508.701	3.379	0	1	KGAF	
CC[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)n1c(=O)c(NC(=O)c2ncc(Nc3ccc4ccccc4c3)cc2C)cn(C(C)C)c1=O	1857646934	MWLROQMXWOUTSX-OBFLODNTSA-N	614.659	3.145	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2cccc(c2)C=CNC1=O	2356520053	YENVVOWZQKINMZ-KKTNMMJCSA-N	557.695	3.321	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C(=O)O)C[C@H]1O	2356523889	JAJHTUPNVRLALX-FRXWXNCGSA-N	650.850	3.001	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=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)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@]21CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O	2356537097	IBHGIGJKGXLIJQ-HMBWZOJXSA-N	879.094	3.368	0	1	KGAF	
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	2356596896	VEWJVIDJCZGNJZ-PDIWNELESA-N	528.650	3.458	0	1	KGAF	
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(C5=CC(=O)OC5)=CC[C@@]43O)C2)[C@@H]1O	2356636088	UZGHYQNGGUZHSY-XMSOHQDKSA-N	532.674	3.030	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@@H]2O)C[C@@H]2c3c-4ccc(O)c3C=C[C@H]2c2ccc3c(c2)=CCN=3)ccc1O	2356845140	OBYVEWINIBUKNX-YDJCEXTLSA-N	633.697	3.407	0	1	KGAF	
O=C(Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)C3CCC3)C2)c1)Nc1ccc(C(=O)N2CCOCC2)cc1	61942918	HWUWHHIEPXCMAB-DEOSSOPVSA-N	532.641	3.317	0	3	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2	777687	UKORRAVHLHJJQP-AZGAKELHSA-N	507.631	3.441	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](C(=O)N1C[C@H]2[C@@H]([C@@H]1C(=O)N[C@@H](CC1CCCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1	10743246	ORFFWAWVEJAVBU-IACLWVNRSA-N	560.736	3.063	0	1	KGAF	
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OC2CCN(C)CC2)n1	28375814	IYXXHXAZYORMBJ-UHFFFAOYSA-N	503.607	3.486	0	1	KGAF	
COC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	28634920	OTPSFRILSIVLPQ-UUSJWDGRSA-N	598.741	3.397	0	1	KGAF	
CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(F)c(F)c1	28827258	NWJCPVAPRMDAHE-XMSQKQJNSA-N	529.650	3.344	0	1	KGAF	
CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C[C@H]2C[C@H]2C(=O)OCC)C[C@@H]2C[C@@H]2C(=O)OCC)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21	29125136	MTAFKZCVXGJVEX-WVXDQVFISA-N	703.797	3.389	0	1	KGAF	
CS(=O)(=O)c1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c(Cl)c1	72106541	NHMANSSYHODKLI-MNEFBYGVSA-N	537.425	3.433	0	1	KGAF	
CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(C4CCN(CCC(F)(F)F)CC4)cc3OC)nc21	72315789	YTKVAPUFHZYJPL-UHFFFAOYSA-N	533.555	3.377	0	1	KGAF	
COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(C3CCN(C(C)C)CC3)CC2)c(C)c1	84740621	JZLHLOGTQFLDMU-UHFFFAOYSA-N	523.740	3.308	0	1	KGAF	
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)cc1C(F)(F)F	95561933	SKXJKSJHHFLVAP-GFCCVEGCSA-N	508.324	3.335	0	1	KGAF	
C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CC[C@@H](N(C)C)C1)c1ccc(NS(C)(=O)=O)c(F)c1	95578168	KIWYEAPLDOPERF-WMLDXEAASA-N	531.576	3.171	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NC(=O)CCCCCC(=O)Nc3ccccc3N)cccc2C1=O	95809650	YDAWVTVXZRUUDX-AWVRMFGXSA-N	683.832	3.071	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95820685	VFBXZESSZXKRAU-SYZUXVNWSA-N	597.709	3.477	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95862423	UCZKSCNKTZTGQZ-MHPIHPPYSA-N	623.775	3.098	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1F	95899713	VXTHGKJYEDSEDF-FQSWERQXSA-N	544.576	3.467	0	1	KGAF	
COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1	96903982	JPGQNHAWHNRZIL-WQDHVUKWSA-N	527.522	3.455	0	1	KGAF	
O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@@H]1Cc1ccc(O)cc1	104365189	XTJIQLPOHQLMNY-GCCWUPBUSA-N	567.086	3.225	0	1	KGAF	
COc1ccccc1Nc1nc2cc(C(=O)NC[C@H]3CC[C@H](C(N)=O)CC3)ccc2n1CCN1CCOCC1	105223279	GFEDDQUUFSVICR-OYRHEFFESA-N	534.661	3.142	0	1	KGAF	
Cc1nc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@@H]3NCCN(Cc4ccccc4)C3=O)c2)cs1	138841387	JCNCCHUDAASMSY-CHQNGUEUSA-N	611.768	3.426	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OC[C@H]4CC(=O)N(c5ccc(F)cc5)C4)nc3)nc2n(CCC)c1=O	148349420	JYPBLYRGZSPFDU-KRWDZBQOSA-N	520.565	3.339	0	1	KGAF	
NCCOCCOCCOCCOCCOCCOCCCc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccccc3)cc2)cc1	150591569	SEQWGYTZRGAXPW-UHFFFAOYSA-N	687.856	3.408	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	194896834	LBODADFUSMWQAZ-PMQSOAAXSA-N	541.497	3.224	0	1	KGAF	
Cc1nc2cccc(-c3cc4c([nH]3)[C@@H](C)NC4=O)c2nc1N[C@H]1CCC[C@@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C1	223431921	VSYLYSOTCDFRSM-GCUZGZFTSA-N	577.686	3.463	0	1	KGAF	
C/C=C1\C(/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	238779583	QVPOTJRAOZCXTH-OCQWBPGESA-N	586.689	3.364	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C[P@](=O)(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O	253869770	HPZGANFHMGQHPX-JLBPQOGCSA-N	913.071	3.413	0	1	KGAF	
CNC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H]2[C@]3(OC(=O)[C@]1(C)O3)[C@H](OC(C)=O)C[C@H]1C(C)(C)[C@H](O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]12C	255214546	HBQNTFBQEGIAOY-CWUCWMPNSA-N	707.773	3.222	0	1	KGAF	
CC(=O)Nc1csc(-c2cnc(/C=C(/C)C[C@@H]3OC[C@H](C[C@H]4O[C@@H]4[C@H](C)[C@@H](C)O)[C@@H](O)[C@@H]3O)o2)c1	299854615	AOEZXDPAUCFBAT-TWEFOVSFSA-N	506.621	3.066	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)c2ccccc2OCc2ccccc2)C1	299881443	OAEKRAZKZICONW-DGWZTRNLSA-N	507.631	3.402	0	1	KGAF	
O=S(=O)(c1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1)N1CCOCC1	587003005	ZTRAAIPXSSHJRX-RJRFIUFISA-N	506.378	3.288	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Br)c(Cl)c2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288201	AQKHPZURSQCGJA-AQFNEEFSSA-N	653.837	3.192	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OC(F)(F)F)c(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291097	YFAHMOCVPKRASL-ABPSVTMWSA-N	685.398	3.298	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(C4CCCC4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317275	JNYXOGSFNUYMNC-GFTVCAINSA-N	596.654	3.356	0	1	KGAF	
CCC[C@@]1(c2ccc(Cl)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318504	QIJVHBFYFAXLNL-RIDUMFQOSA-N	605.061	3.306	0	1	KGAF	
CC(C)(C)[C@H]1CCc2nc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2C1	587322540	VXQDYBJUOVOSFA-BGIZQMSWSA-N	639.723	3.245	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O	1857579277	ZWOAYNNVEOKWFP-AUSIDOKSSA-N	528.606	3.472	0	1	KGAF	
O=S(=O)(Cc1ccc(CN2CC[C@]3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1)NCCO	1857641088	RXWBLXQOOXDHDE-DEOSSOPVSA-N	569.675	3.310	0	1	KGAF	
C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3OC)n2)c1	1857642870	TYKIRTOCIRMODO-UHFFFAOYSA-N	530.589	3.385	0	1	KGAF	
CCC=CCC=CC[C@H](O)[C@@H](C=C[C@H](CC=CCCCC(=O)O)OC[C@H]1O[C@H](OC[C@H](O)CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H](CC=CCCC)[C@@H](O)C=C[C@H](O)CCCCC(=O)O	2356306042	ASTRKWZGTXVIKJ-KGQHFCQYSA-N	871.071	3.393	0	1	KGAF	
CC=CC=CC=CC(=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	2356348819	HEUHNOASXJOXKQ-DWHNWNOPSA-N	626.703	3.334	0	1	KGAF	
CC(C)=CCC[C@](C)(O[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[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)[C@@H]3CC[C@@]12C	2356379998	NUWZVUKAGIYNSQ-QLBVXIHYSA-N	769.026	3.177	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4cccc(F)c4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]12	2356621861	SNDWWIJXPJYLSB-SEJUAVMJSA-N	682.756	3.189	0	1	KGAF	
C[C@H](C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1[C@H](N)[C@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	2356684753	XEANNUUZOVZDTG-XLYXVYKHSA-N	724.033	3.119	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NC[C@@H](O)c1cc(Br)c(OC[C@@H]3COC(=O)N3)c(Br)c1)=NO2	2356794427	LFFNXWKCXJPCDU-JDBWJCKNSA-N	775.039	3.270	0	1	KGAF	
CCOC(=O)C1=CC(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC)C[C@H]([C@@](C)(O)C2CCNCC2)O3)O1	2356870535	XSLCWRWLPJISSL-RMCPNSBTSA-N	612.723	3.293	0	1	KGAF	
CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1	17544913	ISHUWUUSXWVXDS-NRFANRHFSA-N	541.649	3.427	0	3	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2	64587515	XJBAVDDPGMDHPR-YYULODDRSA-N	585.683	3.476	0	3	KGAF	
CN(C)CCNC(=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	4222418	HUNOKRGBBOFONI-BWSFKYGTSA-N	532.682	3.018	0	1	KGAF	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)CNC(=O)C(F)(F)F)CC2	27624090	WEPLQYDVWAVBRX-HNNXBMFYSA-N	526.533	3.244	0	1	KGAF	
CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O	28386857	GERHAXJHCLVDBJ-JHMXWDHMSA-N	517.573	3.020	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc(NC(=O)CCCCNC(=N)N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1	28896016	ZZTZVGJFGZGJSE-JDXGNMNLSA-N	613.763	3.077	0	1	KGAF	
CN(C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1	29130721	JENHCPNBBPPGMN-SFHVURJKSA-N	526.059	3.055	0	1	KGAF	in-vitro
CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1	42832701	LWUXUQVQBSGMCN-ADLFWFRXSA-N	543.093	3.099	0	1	KGAF	
Cc1cc(=O)oc2c3c(ccc12)OCC(CN1CCN(c2ccccn2)CC1)(CN1CCN(c2ccccn2)CC1)C3=O	49777597	TZIUGVDLSTYRBJ-UHFFFAOYSA-N	580.689	3.097	0	1	KGAF	
CN1CCN(C(=O)[C@H](CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)Cn2ccc(=O)[nH]c2=O)CC1	71296372	QSBURRKLBHKRBM-AREMUKBSSA-N	552.675	3.326	0	1	KGAF	
NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CNCCCO	73199285	LPMVHVCFSLJYDJ-UHFFFAOYSA-N	592.351	3.200	0	1	KGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)O3)cc1	95702584	AYJZFOXVHHOHQX-YZIHRLCOSA-N	502.615	3.373	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@H](C)O3)cc1	95771159	HRANYFDCXZEPRE-HSFWNXDSSA-N	721.899	3.346	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95819201	SGMICWNHOXKECI-CEYNDMKZSA-N	615.671	3.446	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O	95824823	UKZBJNHKAOTMEH-PHVLTXCSSA-N	560.651	3.313	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)O2	95853752	ZJSYKXMVEOUFIY-IMWIBFENSA-N	517.671	3.411	0	1	KGAF	
CCCC[C@H](NC(=O)Oc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)CC	96300229	YVDIJEKKVOSGKC-ZODAUBMMSA-N	723.828	3.253	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	101286011	JHNAQAVZQKWQRE-NHCUHLMSSA-N	534.621	3.406	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC	104574467	FHWUELUBIOOWIW-WCTCQYIVSA-N	557.688	3.029	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626742	OPZFSMIKCIRTNI-URLMMPGGSA-N	589.689	3.330	0	1	KGAF	
COc1cccc(CNC(=O)[C@H](CSCNC(C)=O)NC(=O)c2csc(-c3ccccc3)n2)c1OC	104943325	ZLDTUDDRVLBRHG-IBGZPJMESA-N	528.656	3.069	0	1	KGAF	
C[C@@H](CO)COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1	145293641	REFZMCSYHQNHGQ-SFHVURJKSA-N	501.591	3.158	0	1	KGAF	
CO[C@@H]1[C@@H](F)CN(C(=O)Nc2cn(C(N)=O)c3ccccc23)[C@@H]1C(=O)NCc1cccc(Cl)c1F	148233654	NAXCBXBOWJPZLE-RYGJVYDSSA-N	505.909	3.246	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1	150540709	ASJKOUPQWPDSJA-UBEVTFHGSA-N	871.053	3.021	0	1	KGAF	
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	169300010	IKMYHRZEPWIULH-MAUINZKASA-N	628.542	3.377	0	1	KGAF	
COc1ccc(C2=NO[C@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc1N	169323603	HCHVSHJCPSYMGE-SFHVURJKSA-N	547.572	3.100	0	1	KGAF	
CCOC(=O)N=[S@@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](COC)[C@H](C)O)n2)cc1	169694331	UEZCXGAWLVJWFC-HLGOHZPOSA-N	516.418	3.404	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O	238761739	OMVRKRVDDRUXPW-FIHOAXEZSA-N	500.684	3.183	0	1	KGAF	
Cc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@@]4([C@]56C[C@H]7C(=O)N[C@@H](Cc8ccccc8)C(=O)N7[C@H]5Nc5ccccc56)c5ccccc5N[C@@H]4N3C2=O)cc1	238784321	YQBJONUKEOFHQQ-ZXGAAVFLSA-N	678.793	3.358	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(C(=O)O)C[C@@H]1O	255209820	FRMJDUXGDCKLNQ-OVZPTVENSA-N	520.707	3.118	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)NC1=O	299864554	MLPVUGVKRIELOK-WOXDTIJASA-N	740.987	3.232	0	1	KGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1	299879532	KVHOITMOQPKGSV-NNQZHMIPSA-N	501.624	3.273	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	299883799	SAAUJEGEAKWPEZ-CYSDGLOUSA-N	505.571	3.179	0	1	KGAF	
CN(C)CCOc1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586935330	HPGCCZMLAKHTGX-QHCPKHFHSA-N	566.732	3.005	0	1	KGAF	
CCc1ccc2c(c1)C(=O)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@H](c1ccc(OC)c(OC)c1)O2	587317164	UDDZGUWWCBHCGW-PGIXQVJYSA-N	742.730	3.231	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(OCc4cccs4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317748	MEUCHFURKBIRDR-NSBDNBHFSA-N	634.659	3.278	0	1	KGAF	
CC(C)(C)[C@@H]1CCc2nc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2C1	587322546	VXQDYBJUOVOSFA-HKDDHANRSA-N	639.723	3.245	0	1	KGAF	
O=C1NC2(CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC/C=C\c2ccccc2OCCN[C@H]1Cc1cscn1	1772571618	YTPWACIDTQZOLV-QFYDASNSSA-N	587.746	3.022	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOC[C@@H]2CC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br	1772574033	XQWMHNVWNSLLBN-XOBRGWDASA-N	567.437	3.129	0	1	KGAF	
CC1(O)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772638182	VZYMDBCYAJPHPS-UHFFFAOYSA-N	559.961	3.473	0	1	KGAF	
CC(C)OC(=O)O[C@@H](C)n1c(=O)ccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c1=O	1857573336	ZHLNYVVCYYEXAG-ZNTVPIBTSA-N	659.601	3.210	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@@](C)(O)[C@@H]2C2=CC[C@H]4[C@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@@H](O)[C@H](O)[C@H]1O	2356410886	DTBFNZSJBVOXES-QLHMWUPZSA-N	692.887	3.005	0	1	KGAF	
CC=C(C)[C@]1(OCCC=CC=CCC(C)=CCc2nc(OC)c(OC)c(O)c2C)O[C@H](CO)[C@](C)(O)[C@@H](O)[C@]1(C)O	2356506529	MCBNRDVDSRLJAF-HZUKCHMFSA-N	577.715	3.427	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C1C)[C@@H]1OC(=O)[C@](C)(O)[C@@H]1[C@H](OC(=O)[C@H](C)CC)C[C@@]2(C)OC(C)=O	2356671506	BALRXIOODPNKNW-AGDWEHKPSA-N	506.592	3.177	0	1	KGAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)[C@H]3O	2356692494	YATPLBAZZHVBDF-BJXZFNGJSA-N	552.620	3.459	0	1	KGAF	
CC[C@H](O)CC[C@@H](C[C@@H](CCc1cc(CC2=CCNC(N)=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O	2356855960	RVBFDNAZHQNFIW-VXNXHJTFSA-N	504.624	3.010	0	1	KGAF	
CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C	66123799	JVJAULCBGRJGRU-WHMROJOYSA-N	614.791	3.437	0	3	KGAF	
O=C1c2ccccc2C(=O)N1CCCCc1cn(C[C@H]2CC[C@H](Cn3cc(CCCCN4C(=O)c5ccccc5C4=O)nn3)O2)nn1	72127016	FADBZZAOGHCVLD-CLJLJLNGSA-N	636.713	3.355	0	3	KGAF	
CCCCCCNC(=O)O[C@]12CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]1(O)CN(S(=O)(=O)c1ccc(C)cc1)C2	72137485	BLDSGFCMOYXVKL-WUFINQPMSA-N	612.746	3.398	0	3	KGAF	
COc1ccc(-c2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1	13803187	VXMVUSYMRFXJMC-GJZUVCINSA-N	522.646	3.408	0	1	KGAF	
CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(C)C)C(=O)N[C@H](Cc2ccccc2)C1=O	26575206	ALHILOUNPBCEPF-ITHRCTNCSA-N	701.913	3.098	0	1	KGAF	
COC(=O)c1cccc([C@H](NC(=O)c2ccc(Sc3c(C)ccc4nc(N)[nH]c(=O)c34)cc2)C(=O)OC)c1	26974028	VUVHWNZIDMQISR-NRFANRHFSA-N	532.578	3.396	0	1	KGAF	
C[C@@H](CNCCCCCCNCCCN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O	28520440	MAYZXJLPQOHURJ-NRFANRHFSA-N	504.631	3.345	0	1	KGAF	
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C(C)C)ccc3N2)c1=O	29046840	MVJQXDVPLRIIRC-UHFFFAOYSA-N	565.699	3.435	0	1	KGAF	
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)N2CCN(C)CC2)CC1	33504555	JVEDYEAHCZWSNS-LJAQVGFWSA-N	540.774	3.324	0	1	KGAF	
CS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN	64403861	DFJVQWUUBCNWOV-MGDFUXISSA-N	510.656	3.224	0	1	KGAF	
CS(=O)(=O)N1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)CC1	66260023	PVVREIFMOYTBEF-UHFFFAOYSA-N	621.804	3.119	0	1	KGAF	
CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C[C@@H](O)[C@@](C)(O)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3	72283841	DIYOMPRXWIVKHX-OGHLTMEASA-N	576.727	3.354	0	1	KGAF	
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC(=O)Cc2ccccc23)C2CC2)cc(OCCOC)c1	73156060	BEPZQODHCZLPEN-MVSFAKPFSA-N	536.669	3.386	0	1	KGAF	
Cc1ccc(-c2nc(C(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)N3CCNCC3)co2)cc1	82072487	PYJWXHKNZMRVRG-XMMPIXPASA-N	533.629	3.277	0	1	KGAF	
COc1cc(OC(F)(F)F)ccc1CNc1nc(N2CCN(C(C)=O)CC2)nc2c1CN(C(C)C)C2=O	84633398	BGLNPGCRIGALDL-UHFFFAOYSA-N	522.528	3.029	0	1	KGAF	
Oc1ccc([C@@H]2Oc3c(c(O)cc4c3[C@@H]3c5c(O)cc(O)cc5O[C@](c5ccc(O)cc5)(O4)[C@@H]3O)C[C@@H]2O)cc1	85935345	LQRHGTVFFPMWCG-SPBMVUCPSA-N	544.512	3.382	0	1	KGAF	in-man
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[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]2N(C3CN(Cc4c(O)cnc5cccnc45)C3)C(=O)O[C@]12C	95535717	IMZNBJHINVKCOT-FSBIHJCJSA-N	811.974	3.069	0	1	KGAF	
CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)C)c3ccccc3)C[C@@](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@H]1O)C2(C)C	95542969	XRZMHULAYBYPLZ-MWVRWGBZSA-N	837.916	3.232	0	1	KGAF	
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@@H](CO)Cc1ccccc1	95610693	KFGIHCFGDLBYGM-IQZCXPHWSA-N	765.977	3.038	0	1	KGAF	
COC(=O)n1cc(C[C@H](NC(=O)C[C@H]2NC(=O)[C@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	95615343	ALNKYQMLZWZRGR-OHFUOWNKSA-N	746.865	3.327	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95664191	YJZQJXHMOOPQPU-MVIPISOYSA-N	604.129	3.175	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(-c3cccnc3)ccc2S1(=O)=O	95709400	OLXAFIGJOPTJGQ-UYXZNNOOSA-N	553.637	3.018	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95823603	MHWCNAZAHRWTDB-UMEGOILYSA-N	516.683	3.404	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2	101679487	YLBAJFNJBXXSBQ-BDTYLWKUSA-N	593.184	3.313	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](C(C)=O)C[C@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12OC(C)=O)[C@H]3OC(C)=O	103185653	WVWVJGIPGMPSOS-VBSHCIQBSA-N	544.597	3.190	0	1	KGAF	
CS(=O)(=O)c1ccc(F)cc1C(=O)N1CC[C@H](N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1	103251092	QLDINCOHLBIUPI-KRWDZBQOSA-N	534.553	3.316	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1	104372300	SMXSSSSAYXYTOR-RZFJZAQRSA-N	552.741	3.268	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2	104459229	MAAHGYAPHGYKCV-WJOKGBTCSA-N	607.771	3.489	0	1	KGAF	
O=C(NCCCC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N1CCCNCC1)OCc1ccccc1	104964357	SLEKIJSFBAIDQA-NRFANRHFSA-N	539.658	3.420	0	1	KGAF	
C[C@H](CCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118919767	AMLDXIVVIASJFY-DJLRUIABSA-N	505.696	3.440	0	1	KGAF	
COc1cc(C(C)C)c(Oc2cnc(NC(=O)COC(C)=O)nc2NC(=O)COC(C)=O)cc1I	150258324	UBSZVKDEPJJLQW-UHFFFAOYSA-N	600.366	3.009	0	1	KGAF	
COc1cccc(C(=O)N[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c5ccccc5)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)c1	169306220	KFOKVDXOPQQADI-PZHXYNAZSA-N	878.969	3.412	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](OCCO)[C@@]1(C)C(=O)[C@H](OCCO)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	169313717	MSSAEDMBLNIMNO-MIDYMNAOSA-N	895.996	3.293	0	1	KGAF	
CO[C@@H](C[C@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@@]1(O)[C@@H](C)C(=O)N(C)[C@@]12C(=O)O[C@@H]2C	169361791	NSTDWVVCICGULY-OLVXAHBCSA-N	687.831	3.157	0	1	KGAF	
C/C(N)=N\CCCC[C@H](NS(=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C)C(=O)O	201000705	KDZLEJFZLYETPK-BXOWXZKISA-N	555.786	3.081	0	1	KGAF	
CC(=O)[C@]1(O)CC[C@]2(O)[C@]1(C)[C@H](OC(=O)/C=C\c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@@H](O)CC3=CC[C@@]12O	255249675	NXDYHYDLOHUSEW-JZPNZLOQSA-N	510.627	3.095	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@](O)([C@H](C)O)CC[C@]43O)C2)O[C@H](C)[C@H]1O	255265176	SMOUAFMAHYJWIP-GDKIRKQXSA-N	632.791	3.102	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	299882085	PDPGYAWUNHKOLD-JCYYIGJDSA-N	565.711	3.382	0	1	KGAF	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](n2cc(-c3ccccc3)nn2)C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NS(=O)(=O)C1CC1	474608521	MLPQYCLGRDEFMQ-WZQFQANOSA-N	721.881	3.362	0	1	KGAF	
CCCCc1cc(=O)oc2cc(OCc3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)ccc12	586918203	KEBDNCCISDTSQL-UHFFFAOYSA-N	504.587	3.341	0	1	KGAF	
Cn1cc([C@]2(c3ccc(Cl)cc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C(=O)O	587283008	BDAQKBUKJCLNLJ-DPLHRRMOSA-N	714.507	3.183	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Cl)cc2C(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292593	WWJFKGURMUWDHQ-ABPSVTMWSA-N	624.948	3.309	0	1	KGAF	
COc1ccc(C2=C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3ccccc3O2)cc1OC	587323050	YMCZAQAFBOVINK-LYNNLTLXSA-N	698.677	3.242	0	1	KGAF	
CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)C2)c(C)n1	587870129	WWYJTXRBQFWEFT-INIZCTEOSA-N	526.541	3.238	0	1	KGAF	
COC(=O)c1c(Br)cccc1[C@@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963701673	HWHYVTZOFHHPDS-WPFOTENUSA-N	553.409	3.439	0	1	KGAF	
N[C@H]1CCCC[C@H]1Nc1cccc2sc(-c3c(O)nc(N4CCOCC4)nc3N[C@@H]3CCCNC3)nc12	1772577174	XHSZTVAJXWGIFF-FGTMMUONSA-N	524.695	3.141	0	1	KGAF	
O=C1Nc2ccccc2C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12	2356324318	QBZDCNZHEJSWAI-HZFUHODCSA-N	549.631	3.180	0	1	KGAF	
COC(=O)[C@@]1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]43C)[C@]2(C)C[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356385636	SQWIIRMYXCLTGU-ZCBKHASESA-N	678.860	3.182	0	1	KGAF	
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	2356479117	DGJYXRGKFXEUEM-RARLIZMDSA-N	822.046	3.026	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H](C)[C@]2(O)CC[C@H]3[C@@H]4C=C[C@H]5C[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@H](C)[C@@H]1O	2356499300	BBTWJGKAJNYIFM-BTKHXGSNSA-N	638.839	3.319	0	1	KGAF	
CC1=C(C)[C@@H]2C3=CC[C@@H]4[C@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356578156	GWYQGWNTTYSJEW-AROUKYGMSA-N	632.835	3.383	0	1	KGAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)[C@@H]3O	2356692497	YATPLBAZZHVBDF-YACHDEAUSA-N	552.620	3.459	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2[C@H](O[C@@H]3CC=C(C(=O)O)C(=O)N3C)[C@@]3(OC2(C)C)[C@](C)(O)CCC[C@]3(C)[C@@H]1OCc1ccccc1	2356708465	QSXDUAFEQVYDGG-ADRUDSSOSA-N	571.667	3.207	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@@H]2[C@@H]3OC(=O)[C@](C)(O)[C@@H]3[C@H](OC(=O)[C@H](C)CC)C[C@](C)(OC(C)=O)[C@H]12	2356743414	AOCFFXVDMAKIFA-SYGKWWOHSA-N	506.592	3.033	0	1	KGAF	
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(N)c2O)C(=O)O[C@H](C)[C@H]1OC(=O)[C@@H](C)CC	2356799120	UAHVBUFGWRYNSY-LDYPEDTJSA-N	520.623	3.494	0	1	KGAF	
CC=C(CNCC)C(=O)O[C@@H]1Cc2c(c([C@H](C3=CCNC(N)=C3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@@H](N)C=C1	2356833025	JXPKDCJLNFIHTN-HHVDWSPASA-N	769.896	3.155	0	1	KGAF	
Cc1cccc(Cn2cc(CN3C[C@H](N(C)CCCOC(=O)c4cc5ccccc5o4)CS3(=O)=O)nn2)c1	96020445	ABQYQXPNMKETKW-DEOSSOPVSA-N	537.642	3.074	0	3	KGAF	
CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	768201	ABTMMECOEMQSHU-SANMLTNESA-N	594.709	3.265	0	1	KGAF	
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3I)CS[C@H]12	3951152	FDTMERHIKCICFA-YLJYHZDGSA-N	552.415	3.322	0	1	KGAF	investigational
CCC[C@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)OCc1ccccc1	10743290	VSLIGPCKTAQATB-KUARVAPUSA-N	628.767	3.019	0	1	KGAF	
COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1	14234254	XRXIWWYEINBRQU-YRUYCOJQSA-N	638.743	3.430	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O)O[C@H]1CCOC1	14943126	PKJPLBXKJRGYRL-CNBLFZBDSA-N	558.675	3.497	0	1	KGAF	
CCCCOC(=O)CNC(=O)[C@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@@H](N)C(=O)OCCCC	27086650	LCLQLWSNOKUOIF-RTWAWAEBSA-N	588.565	3.077	0	1	KGAF	
Cc1cc(N)c(N)c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@@H]21	27191776	ZTWHXUIUOWXEOD-OOZQBHNYSA-N	632.758	3.424	0	1	KGAF	
CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)c2ccc3c(c2)C[C@]2(C3)C(=O)Nc3ncccc32)C1=O	35937197	BZPVIHOWUYCVHT-HUCYYKTBSA-N	516.548	3.483	0	1	KGAF	
CN(Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2C)C[C@H](O)c1ccco1	49777204	DZICLPIASSYXAA-QHCPKHFHSA-N	535.000	3.320	0	1	KGAF	
C[C@H]1CN(C(=O)CN2CC(C)(C)OC[C@@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C[C@@H](C)O1	72190144	BQBAVNBXWBYXIF-ZMPRRUGASA-N	514.026	3.423	0	1	KGAF	investigational
CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	82166232	ICQXOJDBELXGIV-CAVYSCNFSA-N	520.674	3.254	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1	95541459	QLYDPNJBQLKSJW-MZXCDDGRSA-N	738.760	3.181	0	1	KGAF	
Cc1cc(Oc2cc(S(=O)(=O)N3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)ccc2O)ccc1Cl	95587716	OSZDWXJDHLZQLU-INIZCTEOSA-N	505.980	3.331	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95834773	VIKNVZKFDDFNEG-LGVUCKNBSA-N	609.189	3.090	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	95835387	VFSMYMRASGBKJL-MRUHUIDDSA-N	530.626	3.205	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95837121	TURDGVSNTPNANO-UDCNLSRBSA-N	575.622	3.447	0	1	KGAF	
CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c1ccccc1	98208715	IHIAYQGDASIWGA-AZGAKELHSA-N	529.703	3.425	0	1	KGAF	in-vitro
CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4[C@@H]5CC[C@@H]4COC5)n3)cc2)cc1	101366757	WOQDAYPPCSYMGN-JWQCQUIFSA-N	574.686	3.327	0	1	KGAF	
O=C(CC(=O)c1ccccc1Cl)C(=O)NC1CCN(C(=O)C(=O)CC(=O)c2ccccc2Cl)CC1	101582884	ABNCNMCZOZKTGD-UHFFFAOYSA-N	517.365	3.085	0	1	KGAF	
CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CN(C(=O)OCC3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103261851	UMVVPWCKXOKAFV-RAKSSTMPSA-N	610.674	3.022	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2	104371141	HAUGPTWRYPYVMI-XTBZXYEFSA-N	563.743	3.206	0	1	KGAF	
O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)cc(O)c2c1	140266843	QVMGBIWUCADQAI-VMMLISQSSA-N	555.982	3.242	0	1	KGAF	
COc1c(OC[C@H](O)CN)cc2oc3cc(OC[C@H](O)CN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	148454292	JYPOXJCPFCGSAM-RTBURBONSA-N	556.656	3.075	0	1	KGAF	
C[C@@H](CN[C@H](CN[C@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1	150593233	NWBRPVRZKPCMJF-CCDAEPRHSA-N	891.171	3.331	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cccc(OC(F)(F)F)c1)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C	201560701	GUIJFUFZFTUQTG-IIEJMTDKSA-N	721.818	3.470	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cnn3-c2ccccc2C#N)c2ccccc2OC12CCOCC2	220134217	KZUUTKNHIHFFEC-KCWXNJEJSA-N	564.646	3.465	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](O)C[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	255225721	LEORFFVSVUWAEY-YAKDDGTFSA-N	534.690	3.110	0	1	KGAF	
O=C(NCCCN1CCOCC1)c1ccc(Oc2nc3c([nH]c(=O)n3Cc3ccc(O)cc3)c3ncccc23)cc1	299822936	RAEIYAXTEDFAEB-UHFFFAOYSA-N	554.607	3.271	0	1	KGAF	
CCCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3OCC(=O)c3ccccc3)[C@H]2OC(C)=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	299845832	IZYFKQMOSHSUCE-GFWBJERHSA-N	828.993	3.422	0	1	KGAF	
CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(NC(C)=O)cc3)c3ccccc23)cc1	473100663	JJOFXZVJJGEQCK-UHFFFAOYSA-N	668.706	3.316	0	1	KGAF	
COC(=O)c1cc(Br)c2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1	586938284	WBDDABAPDMEZHP-SFHVURJKSA-N	574.457	3.226	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(Cn5cc(I)c(C(=O)O)n5)[nH]c4c3)cc2)CC1	587186398	VNPYTEBIAUYQSE-UHFFFAOYSA-N	613.460	3.153	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587207031	ZTUNLJWUFDNAPB-IHIZEJFGSA-N	575.622	3.283	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4c2cnn4-c2cccc(Br)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281288	CNQVCRMVGHTJMS-NDEKLWFNSA-N	707.530	3.076	0	1	KGAF	
Cc1cc(Br)c2[nH]cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2c1	587286291	MPQJWYSNIVXKGW-UGECXMDZSA-N	654.466	3.189	0	1	KGAF	
CS(=O)(=O)c1cc(C(F)(F)F)ccc1[C@]1(c2cnoc2C2CC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288315	HBOLKPFFHSDKIU-VTRGOFFCSA-N	775.707	3.127	0	1	KGAF	
CC(C)CC[C@]1(C(C)(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310178	GEVOKLOFCBXJKF-PZMWWKPESA-N	572.651	3.117	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)[C@]1(CF)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587556546	OSKXKTRRPZWVBP-UHARDZEJSA-N	665.671	3.477	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C	587726134	UXSZSRMKGMZGKI-JJHKCGQDSA-N	633.465	3.027	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1nc(C(=O)O)cc(C(=O)O)c1-c1[nH]c(C(=O)O)cc12	587803357	PNUQNOSJPBUAFT-SYDQRWKJSA-N	544.289	3.047	0	1	KGAF	
COc1ccc(-c2cc(OC)c(O)c(Oc3c(OC)cc([C@@H](O)[C@H](O)CO)cc3OC)c2)c(OC)c1	653801561	AWQUIUPGPKDQID-HOYKHHGWSA-N	502.516	3.281	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CCC(C(=O)OCCN3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772590201	ZEHVOQBJCZUJKM-UHFFFAOYSA-N	687.104	3.214	0	1	KGAF	
COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCCN1CCOCC1)C3	1772607403	IKDGSBWZHAOELT-FQEVSTJZSA-N	504.656	3.447	0	1	KGAF	
O=C(CCCN1C(=O)C=CC1=O)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccn1	1772639813	FZTBRSJAMHSDSU-UHFFFAOYSA-N	551.191	3.147	0	1	KGAF	
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O[C@@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)cc6o5)ccc4OC)c3o2)cc1	2356524271	XKBXVZQCIOLGJN-RRSVKHIQSA-N	728.659	3.213	0	1	KGAF	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)[C@H](O)[C@H](O)[C@]23C)C1(C)C	2356555379	SFCNZEYHTLQNER-WPKQLTFZSA-N	691.903	3.143	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O)CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O	2356655060	WDMVDZAINQLOMZ-KRIVWEQISA-N	869.099	3.092	0	1	KGAF	
CNCCNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@H]5C=CC=C[C@@H]5[C@H]4O2)C(C(=O)O)=C3C1	2356768962	YIVPOECBKIKFEW-JLGHGNMXSA-N	649.877	3.012	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2OCC[C@H]12	3930686	LQBLSQUSWJJCSP-XRTFMURDSA-N	557.732	3.242	0	1	KGAF	
COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(S(=O)(=O)c3ccccc3)CCOC2)C(=O)O)cc1	13488149	SMZRAZWAVQZBEC-WNCULLNHSA-N	509.580	3.107	0	1	KGAF	
COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC	13635151	REWCTXKXJSWOHT-ZTTWIXQWSA-N	529.593	3.291	0	1	KGAF	
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1	14969391	DHISSSXEEMPPQB-XMMPIXPASA-N	537.620	3.416	0	1	KGAF	
Cc1cc(N)c(N)c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@H]21	27191789	ZTWHXUIUOWXEOD-GNKVMWQXSA-N	632.758	3.424	0	1	KGAF	
CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O	28460843	HVYMUGCBVZIYRG-ZKGSSEMHSA-N	511.663	3.358	0	1	KGAF	
Cc1c(CN(C)C[C@H](O)c2ncccn2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12	28822564	YMBUOGWAXDBJTD-IBGZPJMESA-N	512.035	3.447	0	1	KGAF	
COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC(C)(C)N(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O	29045323	RTGHHYQBJWJEMJ-UHFFFAOYSA-N	601.774	3.052	0	1	KGAF	
O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(Cl)c1	35803148	PSBZFHDZIVDNLF-UBFVSLLYSA-N	521.079	3.015	0	1	KGAF	
CCCC[C@@H]1CN(S(=O)(=O)N2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2	42808585	JOHAOFQOOIYPEX-AREMUKBSSA-N	590.835	3.259	0	1	KGAF	
O=C(/C=C/c1cccc(F)c1)Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1	72177505	HNHJCOXIBGIBIH-RNBJNODMSA-N	561.524	3.283	0	1	KGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1cc(OC)cc(OC)c1)C3	82196069	PHHMTQBXKCCDGM-UHFFFAOYSA-N	508.497	3.082	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2ccnc(N)c2CCC[C@]1(C)O3	85595296	GHRNHSKZXDJVHA-CVGLZXOCSA-N	506.555	3.467	0	1	KGAF	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)C4CCCCC4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95613441	VFBNPUXBNLZXPI-DGZIGSSISA-N	797.939	3.105	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1	95703419	WBHGXNPHCZPTGT-MPCDZSKCSA-N	527.618	3.429	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(=O)c2ccccn2)CC1	95865908	POTLUAOLMWMTHH-VWLOTQADSA-N	525.609	3.340	0	1	KGAF	
CC[C@H](C)C(=O)OC[C@]12[C@H](OC(=O)c3ccoc3)[C@H](OC(=O)C(C)C)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O	95919093	QDQMEZHVPUKELZ-APTSKNGQSA-N	708.754	3.076	0	1	KGAF	biogenic,in-vitro
O=c1ccc2ccc(OCc3cn(-c4ccc(S(=O)(=O)NCCc5ccccc5)cc4)nn3)cc2o1	96933862	IXVIDNXTADRNPP-UHFFFAOYSA-N	502.552	3.474	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)O)cs1	104943604	WDKSSYZWHCFIRI-IBGZPJMESA-N	557.654	3.209	0	1	KGAF	
CCn1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)oc1=O	140093797	DXGQMNPLLZTHPD-JIPXPUAJSA-N	525.548	3.174	0	1	KGAF	
CN(C)[C@H]1CCN(C(=O)Cn2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccc(-c5cnn(C)c5)cc3)CC4)n2)C1	224942917	DLPSKFBVVGFFPU-DEOSSOPVSA-N	577.697	3.146	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)/C=C(\C)C(=O)O[C@H]3C[C@H]4[C@@H](OC(=O)/C(C)=C\C)C[C@@H](C3)N4C)C[C@@H]1N2C	255268789	STBOAKZAIOVJKG-OFMKEMKYSA-N	572.699	3.245	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c(N)ccnc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586913361	QXBSQYXZSQCAEG-RKODKPDDSA-N	584.758	3.445	0	1	KGAF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1	586939055	MYCNYOOSVYEWNA-GFCCVEGCSA-N	528.538	3.156	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5nn(C)c(C(=O)O)c5I)[nH]c4c3)cc2)CC1	587181478	SDTKKZPWBWQBNQ-UHFFFAOYSA-N	613.460	3.308	0	1	KGAF	
Cc1ccc(-n2nc(C)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2Cl)cc1	587289252	DJMBJDQJNAIKIN-XBAMPFPCSA-N	651.068	3.093	0	1	KGAF	
Nc1cc(Cl)ccc1[C@@]1(c2ccccc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290701	MIWAERKDBUBXNK-HJSWHDQHSA-N	666.054	3.214	0	1	KGAF	
CC[C@]1(c2ccc(F)c(Br)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290795	MWKNXRCGDMIUEF-VYXARDAWSA-N	647.446	3.103	0	1	KGAF	
CCCc1cc(=O)oc2cc(C)cc(O[C@H](C)[C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12	587313622	GUOIBTLOJGCJFT-ILCGGHIJSA-N	704.725	3.489	0	1	KGAF	
C[C@@H](C(=O)O)c1ccc2c(c1)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1O2	587315783	OLIDLBGUKOFTLS-CMJFAVSLSA-N	684.650	3.134	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2cccs2)(c2cccs2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316838	HTKRUONWKWZPDA-YIGOTUHZSA-N	624.689	3.157	0	1	KGAF	
CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587372562	FKDFRIZLIFJPEX-GVUKDKGQSA-N	511.527	3.352	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(C)CCCCNC(=O)OC(C)(C)C	961957225	ZQDUMOWYNUXIIP-ZBKIVJSUSA-N	566.699	3.288	0	1	KGAF	
CO[C@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3([C@@H]4N[C@H](C(=O)O)Cc5ccc(O)c(C)c54)[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	963529745	XDXFWXNFNUOHSR-XVEHRVJBSA-N	725.876	3.445	0	1	KGAF	
COC(=O)CN1C(=O)C[C@]2(C(=O)Nc3ccc(Cl)cc32)c2nnn([C@@H](C)c3ccc(Cl)cc3)c21	1857555247	PQPBJDFYZHBIJP-DAOPMYJZSA-N	500.342	3.342	0	1	KGAF	
COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)CCOC3)cnc1OC	1857596933	PWOYOIVVVCAQON-UHFFFAOYSA-N	563.717	3.080	0	1	KGAF	
O=C1[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(O)cc2)C(=O)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(O)cc1	1857639310	FZSXKKGJJJPNLY-WMPKNSHKSA-N	578.624	3.329	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)=CC)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356333391	QVFHHHDKLVZEKJ-JHJZCCIXSA-N	963.168	3.468	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)N[C@H](Cc3ccccc3)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2	2356414654	MPTGKFCKBVZPBD-VLGQDORFSA-N	603.672	3.476	0	1	KGAF	
COc1ccc(CN2CC3(C2)C(=O)N(Cc2cccc(Cl)c2)C(=O)[C@@H]2C[C@H](O)CN23)c2ccccc12	2356417213	UXDZFRBTGGBPIT-URXFXBBRSA-N	506.002	3.060	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@@H]3[C@]4(C)CC[C@H](OS(=O)(=O)O)[C@]3(C)C(=O)O[C@H]3O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]3O)[C@@H]2C1	2356469543	RMYFCGTYNZAFBT-AZMLGOMUSA-N	808.962	3.211	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)[C@H](C)OC(=O)[C@H]([C@H](C)CC)OC(=O)C(C)(C)[C@@H](O)[C@H](Cc2ccccc2)OC1=O	2356613784	YKDMUTBDGVXFCK-GNMCPHKBSA-N	712.793	3.462	0	1	KGAF	
Cc1cc2c(c(O)c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1C)O3)C(=O)C[C@](C)([C@H]1OC(=O)C[C@H]1O)O2	2356648388	YSURVZRGQKOUAG-JAYPPVCUSA-N	566.559	3.149	0	1	KGAF	
C[C@H](CC[C@](C)(O)C(C)(C)C)[C@H]1CC[C@]2(C(=O)O)C3=C(CC[C@@]12C)[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]1CC3	2356807175	WFGKXRBMFYAVNZ-CJFMKRHFSA-N	827.062	3.023	0	1	KGAF	
CC(C)[C@H](CCOS(=O)(=O)O)CC[C@H](C)[C@H]([C@H](O)CO)[C@]1(C)CC[C@@H]2[C@](O)(C[C@H](O)[C@@H]3C[C@@H](O)CC[C@@]23C)C1	2356825434	HSCMVFFGHOSMJT-BKCJXWHISA-N	578.809	3.323	0	1	KGAF	
COc1c2c(cc3c1[C@H](c1ccccc1)[C@]1(O)C(=O)N4C[C@H](Cc5ccccc5)N(C(C)=O)C[C@H]4[C@@H]31)OCO2	2356827342	HPVOHQVKBZIFOZ-JVOPHPJVSA-N	526.589	3.068	0	1	KGAF	
O=C(C=Cc1ccc(O)c(CC2=NCN=C2)c1)N1c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2[C@H]2[C@@H](C3(c4ccccc4)CCCCC3)C=C[C@@]21C(=O)O	2356860163	UCKCNKIOXBMLTN-UFAYBYNNSA-N	779.843	3.357	0	1	KGAF	
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]4[C@]5(C)CC[C@@H]6[C@H](C)C(=O)O[C@@H]6[C@@]4([C@H]12)[C@](C)(O5)[C@@H]3O	253598552	OVZIMEDUADJHPN-MYNNRTNFSA-N	512.643	3.014	0	3	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1	26288333	BXXKSGNCOZTWCZ-BUYZLOASSA-N	727.903	3.469	0	1	KGAF	
COC(=O)c1cc([C@H](C)NC(=O)CNC(=O)Nc2ccc(C(=N)N)cc2)ccc1OCc1ccccc1	27206220	ILFVJSGGVQDQIN-KRWDZBQOSA-N	503.559	3.335	0	1	KGAF	
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCCNS(=O)(=O)c1cccs1	28088505	JGEXEIBPRHWMSL-UHFFFAOYSA-N	662.772	3.037	0	1	KGAF	
NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)c2cccs2)CC1	36285119	NTIKLNSRMASDHD-JOCHJYFZSA-N	589.549	3.105	0	1	KGAF	
CNC(=S)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21	82181971	BRXCDTYJSXRIDR-HSZRJFAPSA-N	516.708	3.360	0	1	KGAF	
CCOC(=O)N1CCC(NC(=O)[C@H](Cc2c[nH]cn2)Nc2nc(-c3cc(OC)ccc3OC)cs2)CC1	82193863	FLXWKYBMDIJQIS-FQEVSTJZSA-N	528.635	3.311	0	1	KGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(F)cc1)CC3	82201418	NZGNDKSBWOFYLK-INIZCTEOSA-N	505.550	3.485	0	1	KGAF	
CSC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1	95541646	SYBBTHOCKLMQMZ-SBPNQFBHSA-N	751.954	3.284	0	1	KGAF	
CC(C)CO[C@@H]1C[C@H]2[C@H](O)CN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)[C@@H]2[C@@H](COC(=O)CCC2c3ccccc3-c3ccccc32)O1	95613761	JNVYJOYUMPEMEC-RRMCXSJRSA-N	785.891	3.343	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95700380	VVAWGODPWUSRRN-CUVVAGTFSA-N	539.654	3.298	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)O3)cc1	95772054	LRVBMWIPYPVUEO-PHBCIFJZSA-N	639.837	3.483	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95834159	UAZFHOSGBOGUPT-NXMSCROESA-N	524.618	3.428	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)C2=O	95838091	WJSZKGKLGIRMKW-WYEJZRMESA-N	526.634	3.297	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95850489	LYUJQVQEHBFLOH-KNOQFWTLSA-N	548.644	3.365	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548305	YXYXCHWJAAYWFX-JWQCQUIFSA-N	541.645	3.423	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCC	104613428	OHIJTBRAQIVOOA-RNXOBYDBSA-N	562.600	3.167	0	1	KGAF	
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	105023014	WNSRJXQPIDSREG-QYOFDKIESA-N	525.024	3.285	0	1	KGAF	
CCOC(=O)c1nc(-c2ccc(NC(=O)Nc3cccc(C(N)=O)c3)cc2)nc(N2CCOCC2)c1OCC	118178071	LGRZCHXHWXZYPA-UHFFFAOYSA-N	534.573	3.299	0	1	KGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@]34O[C@]2(O)[C@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	169297658	AOUYWWJPLUTFAB-VXMUEOOKSA-N	586.634	3.396	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	169325074	HXYYQLNMRLHXGK-AKVVBRFBSA-N	930.113	3.406	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccc(cc5)C/C=C\CCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C	169349628	WONPQXODCPQOLY-GAUUOOJLSA-N	815.913	3.134	0	1	KGAF	
O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](c3ccccc3)N3CCNCC3)s2)s1)[C@@H](c1ccccc1)N1CCNCC1	169697787	ZJVZJCAPXRNFML-VSGBNLITSA-N	692.941	3.078	0	1	KGAF	
Cc1cc(CN2C(=O)[C@@H](C3=Nc4ccc(NS(C)(=O)=O)cc4S(=O)(=O)C3)C(=O)[C@@H]2C(C)(C)C)ccc1F	169722429	WUEXIFKDSHJWJS-JTHBVZDNSA-N	549.646	3.008	0	1	KGAF	
CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Br)c2c(=O)n1-c1cccnc1	220863176	MYYFNBBCTYWMNV-AWEZNQCLSA-N	510.331	3.072	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@](C)(O)[C@](C)([C@H](CC3=CC(=O)OC3)OC(C)=O)[C@H]1CCC[C@]21CO1	238765848	NPUUGQKYPPZVNP-DQHGQSEYSA-N	570.635	3.297	0	1	KGAF	
C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N(C)C[C@H]1OC[C@H](N)CO1)N1CCN(CCCc2ccccc2)C1=O	253685511	JPOFLPAPXHQXEJ-LNOYQOGMSA-N	533.673	3.169	0	1	KGAF	
CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)C(C)C)[C@H](O)[C@H]4O)[C@H](OC(=O)[C@@H](C)CC)[C@H]3O)[C@@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O1)[C@H](O)[C@H]3O)[C@@H]2O	255222547	KGCDKHUXQPWIMR-WQQRHHIXSA-N	993.191	3.214	0	1	KGAF	
CCCC(=O)[C@@H](C)[C@@H]1C[C@@H]2[C@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4OC(=O)c4ccc(OC)cc4)[C@H]3OC(C)=O)[C@@H](O)[C@@]12C	299809864	RRPSBWSRMLRXIK-XERQUTQRSA-N	844.992	3.244	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)CNC4CCOCC4)cc13)N(C(C)C)S(=O)(=O)CC2	299851209	BKJAHVKDVOINBT-YTMVLYRLSA-N	582.767	3.233	0	1	KGAF	
O=C1Nc2ccc(I)cc2[C@]12c1c(O)nc(O)nc1Nc1[nH]nc(-c3ccccc3)c12	299867206	PXLFNERNUNZKAL-NRFANRHFSA-N	524.278	3.226	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c(O)nc(S)nc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586910626	IVUOPPYMQXTXJO-PFEYITITSA-N	618.797	3.252	0	1	KGAF	
C[C@@H](c1ccccc1C(F)(F)F)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289299	OFKGNJGJMMOVNO-HEBZQWRLSA-N	632.584	3.477	0	1	KGAF	
C[C@]1(c2cccc(-c3ccc(C(=O)O)c(F)c3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290757	MTDMDHUWSPSWNM-KQIFFABSSA-N	674.630	3.316	0	1	KGAF	
O=C(O)[C@@H]1[C@@H]2C[C@@]3(C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2	587299632	IFSOZMCCVGCEQQ-PASPFRMGSA-N	807.805	3.379	0	1	KGAF	
CC(C)(C)OC(=O)n1ccc2c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cccc21	587300024	VGTGBPBEWKLRAI-PUJFXAHDSA-N	661.660	3.375	0	1	KGAF	
C[C@@H](Cc1ccc(C(C)(C)C)cc1)[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310093	FNSUEAJUDYGGBO-FTZNDQLNSA-N	620.695	3.441	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCC[C@H](Cc4ccccc4)C2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311118	AKDQGJYQZUPPPP-PSTUOYJASA-N	604.652	3.068	0	1	KGAF	
CC(C)c1ccc(C[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587312056	ZIINBTZQEOSPNI-ZKMUMBDFSA-N	592.641	3.021	0	1	KGAF	
Cc1c([C@@]2(c3cnn(C)c3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc(S(C)(=O)=O)c1C1=CCON1	587606662	IPCZNLCJQFNFOA-IRPSRAIASA-N	575.599	3.324	0	1	KGAF	
COc1ccc([C@@H]2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC	653762392	SOTJQPUQQBYVMB-QFIPXVFZSA-N	515.613	3.110	0	1	KGAF	
O=C(N[C@H]1CNC[C@H]1O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1	1772620451	LRYSXEPMNGTMIU-FCHUYYIVSA-N	520.952	3.042	0	1	KGAF	
C[C@H]1CN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CCN1C	1772644166	YVJJESRYSKYSSF-HNNXBMFYSA-N	558.977	3.262	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1	1911580227	UZVLTXWOABEUQB-IZZNHLLZSA-N	601.688	3.383	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)C(C)C)C(C)=C1C3(C)C)[C@@](CO)(OC(C)=O)[C@@H](C)C[C@H]2O	2356347926	RPHDEFAOOJTRJZ-YWBJPTTOSA-N	835.944	3.249	0	1	KGAF	
CC1(C)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@@]5(CO)CC[C@]4(CO)[C@]3(C)CC[C@@H]12	2356374818	HFHHGAGIYCPWEJ-NFWPFHOCSA-N	650.850	3.003	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)O[C@@H]1CO	2356480833	TZFLXDBCBUACKU-LJFFJTRASA-N	795.020	3.135	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C(C)(C)O)O[C@@H]3C[C@H]4[C@@H]5C=C[C@@]6(O)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@]1(C)O2	2356482402	LIOOOIBKTVOKMO-REDOQUBASA-N	504.664	3.484	0	1	KGAF	
CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12	2356486432	RVSNXISMZROFAY-HOEVESGLSA-N	767.010	3.218	0	1	KGAF	
COc1cc(OC)c2c(c1)=C(c1ccc3cc4c(c(O)c3c1O)C(=O)C[C@](C)(O)C4)[C@@H]1C[C@H](C)O[C@H](C)[C@H]1C=2O	2356572688	JPZXJOJPYHMRTB-XMEAQOOISA-N	546.616	3.457	0	1	KGAF	
NCCCCNC(=O)[C@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCN	2356643334	PIHIJDUVKHNVTR-KXTWMDTESA-N	704.464	3.356	0	1	KGAF	
CC(=CC[C@@H]1CCC[C@]2(CCC[C@@H]2[C@H](C)C=C[C@H](O)C=C(Cl)CCO)N1)C(=O)NCCS(=O)(=O)O	2356717742	DPTYZUYLNUDZOR-WXOQYFMXSA-N	533.131	3.066	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1	14949590	DSSRDKSTBVHGIK-LSBAASHUSA-N	574.763	3.453	0	1	KGAF	
NC(=O)C1CCN(CC[C@H]2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1	20463183	VHLUVPWKRACUDJ-IRXDYDNUSA-N	500.518	3.117	0	1	KGAF	biogenic
COC(=O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	27894476	WMUMHGFMEFVLLF-CRNKYVSFSA-N	605.732	3.414	0	1	KGAF	
O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccc(O)cc1)N1CCC(CCF)CC1	36093433	CTPDUUGHVJVZPO-CUBQBAPOSA-N	570.687	3.421	0	1	KGAF	
CC(=O)S[C@H](CCCCC(=O)N(C)CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)CCSC(=O)CN	36757835	ORHSALWYVNFUGB-NHCUHLMSSA-N	569.771	3.235	0	1	KGAF	
c1ccc(Cn2nnnc2[C@@H](c2ccc(CN3CCOCC3)cc2)N2CCCN(C3CCC3)CC2)cc1	58575574	VRLKJTABRYUEQI-MUUNZHRXSA-N	501.679	3.203	0	1	KGAF	
COc1ccc(NC(=O)N[C@@H]2C(=O)N(CCC(C)C)c3ccccc3N(CCN3CCOCC3)C2=O)c(C)c1	72176780	YENOKYXCYVAULL-AREMUKBSSA-N	537.661	3.252	0	1	KGAF	
CCOc1ccc(NC(=O)N[C@@H]2C(=O)N(CCC(C)C)c3ccccc3N(CCN3CCOCC3)C2=O)cc1	72176960	LYVDNTMUHYQMRI-AREMUKBSSA-N	537.661	3.334	0	1	KGAF	
COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1	82197682	HIVRLKAOZNGRJC-AOYPEHQESA-N	518.614	3.085	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@H]([C@H]4CC[C@@H]3C4)N(Cc3cc(F)ccc3F)C1=O)N2	84548949	FHVHFBIAKSCACU-CQJTUVQWSA-N	578.619	3.118	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NC[C@@H](O)c1cc(Br)c(OC[C@H]3CNC(=O)O3)c(Br)c1)=NO2	95589201	WKUSHGVKGFQCSJ-VYYFOOCRSA-N	775.039	3.270	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95823991	PNAJLPKSBCVWQH-SBZVUBOMSA-N	579.719	3.338	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95825076	UKZBJNHKAOTMEH-CZBREUMFSA-N	560.651	3.313	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc4c(c2)OCO4)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95836738	JBQLQJBKRILBSN-CPLYKCMESA-N	563.655	3.062	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95847955	BAMNGKQCGRVHPF-CEYNDMKZSA-N	594.130	3.246	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95857237	GUXLWMYCELUXAD-URCRQUEMSA-N	635.736	3.176	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1	95859469	CRZXXDMUCPCWOP-BURCIIJTSA-N	583.693	3.331	0	1	KGAF	
O=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3nccs3)CC2)C1	101448358	UZVFZTWEBLXYKJ-RZDIXWSQSA-N	522.597	3.443	0	1	KGAF	
CCOc1ccc([C@]2(O)CC[C@@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1	102944752	GBHFJHHZNPQVSF-DRLORSAXSA-N	534.579	3.250	0	1	KGAF	
O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@]21O3	103696496	XBNKEGBHBSCOGY-ZKNIRDGJSA-N	541.092	3.364	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1OC	104186707	GCJZURKIOSKWAM-NOZRDPDXSA-N	545.478	3.312	0	1	KGAF	
CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)N[C@H](C)c2ccccc2)c1	150594178	MIUFGSCWHBSFMX-ZWSIWDSVSA-N	634.697	3.492	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c1OC(C)=O	150607608	YJESXMZSSZSLSB-VYBNVLPVSA-N	876.894	3.255	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c1OC(C)=O	150607612	YJESXMZSSZSLSB-SCOATVDVSA-N	876.894	3.255	0	1	KGAF	
Nc1cc2c(c3ccc(S(=O)(=O)NCCO)cc13)[C@H](CCl)CN2C(=O)c1cc2cc(OCCCN3CCOCC3)ccc2[nH]1	163627207	MYNWOLFFRNNACL-OAQYLSRUSA-N	642.178	3.258	0	1	KGAF	
CN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1	169691290	UVGGPIRYERVAFM-TXWOCOHRSA-N	535.472	3.093	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1)C(=O)C(=O)NC1CC1	169702138	CRBJCNGWYFLJPW-OIBXWCBGSA-N	667.587	3.381	0	1	KGAF	
CN1CCN(c2ccc(-c3cccc4c(F)c([C@]5(C)CS(=O)(=O)N(C)C(N)=N5)sc34)cc2)CC1	219634663	VZHCZUYETOKUAL-DEOSSOPVSA-N	501.653	3.264	0	1	KGAF	
CC(C)(c1ncc(-c2ccccn2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@H]3C=CC=C[C@@H]32)[C@H](C(=O)NCC(F)(F)F)C1	253930920	ZMDPMEASHHHORY-QUAXNCRFSA-N	752.835	3.233	0	1	KGAF	
CC(=O)O[C@H]1[C@H](CO)O[C@@H](O[C@H]2[C@@H](O)CO[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1OC(C)=O	255248246	NQZJUEANUWEVDA-QHCSWDGBSA-N	967.156	3.126	0	1	KGAF	
O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3[C@H]4CC[C@H]3COC4)nc(N3[C@H]4CC[C@H]3COC4)n2)cc1	261086077	COKADSMBFNSRTG-QORCZRPOSA-N	543.628	3.410	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299884958	USZRCUURMNRQJG-KUEHFBCJSA-N	517.667	3.097	0	1	KGAF	
COc1cccc([C@@H]2CCCC[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c1	587305171	CVKDCFHTCVTHIO-FURYOIQWSA-N	620.651	3.001	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1CSc1ccccn1	587313237	GMRKOROKGDALJH-SEECOPSQSA-N	675.712	3.333	0	1	KGAF	
O=C(O)c1cccc(-c2ccccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587322265	VXWLUXLUUBOCOR-YRLAVLCWSA-N	642.613	3.002	0	1	KGAF	
O=C(O)[C@@H]1[C@H]2c3cc4c(O)nc(O)nc4nc3C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21	587556727	DBUPKUPBOHCKKN-VQIIXVOLSA-N	510.506	3.410	0	1	KGAF	
CC(C)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C	607741197	GNFSXCKJFKXYTD-HXFQDRMMSA-N	534.682	3.377	0	1	KGAF	biogenic
Cc1c(-n2c(SC[C@@H]3NC(=O)[C@H]4[C@H](C)[C@H](C)S[C@H]4N3)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C	618012427	GKLNFBSURYFZLD-QBECGNQISA-N	562.721	3.035	0	1	KGAF	
COc1cccc([C@]2(CCC3OCCCO3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1	961954343	UHZQBTGXYDLYCP-DTKZEWQESA-N	601.700	3.174	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(C)c1cc(-c2ccccc2)nn1C	961955720	WBFCMUPAIGVVFX-HPSLPFNASA-N	551.647	3.042	0	1	KGAF	
CC(C)c1nn(C)c2c1[C@]1(C=C[C@@]3(C)C(=C1)CC[C@@H]1[C@H]4C[C@H](C)[C@@](O)(C(=O)CO)[C@]4(C)C[C@H](O)[C@]13Cl)NCC2	962904087	BEAITSBFDOAQML-RAGDIUHVSA-N	558.163	3.494	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@@H](C)N(C)C1=O	1772579984	ABOHBKNCAMQYLH-QIDJRYDTSA-N	557.135	3.360	0	1	KGAF	
CNC(=O)[C@@H]1c2nc(C3CCC(NC(=O)COC)CC3)nc(-c3cc(C)ccc3OC3CC3)c2N[C@@H]1C	1772644357	MDJRIPVSVHYSQB-OSPVRFOGSA-N	507.635	3.426	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(C)=O	1772651658	AGDIWSDYRLWGIC-RSWYGVMDSA-N	574.623	3.162	0	1	KGAF	
C[C@H]1CC[C@@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@H]2C	2356379825	JDRMNHOIHYWSFN-CVHAWYTQSA-N	577.803	3.191	0	1	KGAF	
CC(=O)O[C@@H](CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O)[C@]4(C)C(=O)O)C(C)(C)O	2356400250	UZEXOBONTMUHPX-FRUCPLDESA-N	680.876	3.404	0	1	KGAF	
CO[C@H]1C[C@H](C)Cc2cc(O)cc3c2O[C@H]1[C@H](C)C=C(C)[C@H](OC(=N)O)[C@H](OC)CC(=O)C[C@](C)(O)C(=O)N3	2356402952	VUEYGLBTPNFKRZ-BBEKZQNNSA-N	548.633	3.265	0	1	KGAF	
COc1cc([C@H](CO)CC(C)C)c2c(c1OC)O[C@H]1c3c(cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3-c3ccccc3)OC[C@@H]21	2356607241	ROKOWDSWTQBKDO-NRFSLDDLSA-N	652.693	3.374	0	1	KGAF	
CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@@H](C(C)(C)CC)C(=O)O1	2356657483	IESLPZFJVNUONQ-CUTWRZPGSA-N	501.668	3.281	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]34C[C@@]35CC[C@@]3(C)[C@@H]([C@H](C)CCC=C(C)CO)[C@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)[C@@H](O)[C@H](O)[C@H]1O	2356739550	JGDWBSJNGPNYBL-CQXIJJKKSA-N	678.904	3.478	0	1	KGAF	
COc1ccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1OC	72142482	AXIGXHYTMCEMQM-SSEXGKCCSA-N	627.764	3.314	0	3	KGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCN1CCOCC1	769414	HWHCYAYVBFFLMX-UPVQGACJSA-N	531.451	3.064	0	1	KGAF	
CC[C@H](C)c1cc2c(Cl)c3c(c(O)c2c(=O)n1N)-c1c(O)c2c(c4c1[C@@H](C3)OCO4)O[C@H]1[C@@H](C2=O)[C@@H](O)C=C[C@H]1OC	14294483	LGOPVBMUGSRUOT-KGDXPGCSSA-N	597.020	3.430	0	1	KGAF	in-vitro
CNc1ccc(-c2ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc2C(=O)O)c(C(=O)Nc2ccc(CN)cc2)c1	28639758	HZXXCUHFMZWQSC-VWLOTQADSA-N	531.613	3.434	0	1	KGAF	
COc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12	28950280	BGCHWNIVGPABJF-UHFFFAOYSA-N	540.502	3.369	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3ccc(Cl)s3)nn(CCC3CC3)c1=O)N2	29048053	CSXGTRVZHQOZAS-UHFFFAOYSA-N	570.074	3.063	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1[P@](=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)O	29051777	WGESVKBYQDDGKV-VJBMBRPKSA-N	519.535	3.355	0	1	KGAF	
COc1cc2c(cc1OC)[C@@H](CC(=O)NCCCCCCN)N(S(=O)(=O)c1ccc(C)cc1)CC2	40976689	CLHRVZPDIUCNJO-HSZRJFAPSA-N	503.665	3.326	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(=O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	43640898	XNUFNIAXGFHYDR-HUOUUOGISA-N	592.689	3.260	0	1	KGAF	
CC[C@@H](C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C	62233572	YUZALEJJOXEEJU-FRPAHBMMSA-N	526.703	3.073	0	1	KGAF	
CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc3c2cc(C)n3CC(C)=O)c1-c1ccccc1	64447524	SXHIGFDZDJWQOJ-UHFFFAOYSA-N	607.674	3.319	0	1	KGAF	
C[C@H](NC(=O)CN(c1nc(Cl)nc2c1ncn2[C@@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1	64549281	RZHJSMUEVGCQCP-JXFKEZNVSA-N	512.998	3.396	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1	82214217	UHEQTGGKQNGQTC-RSXGOPAZSA-N	504.583	3.183	0	1	KGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	82236670	QKPMPZHUGIXXBM-IZDLNVGJSA-N	525.115	3.108	0	1	KGAF	
Cc1ccc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@H]3[C@@H]2[C@H]2CC[C@@H]3C2)cc1F	84544174	UAEQDKSEMQSNNS-JMJIWTKESA-N	574.656	3.288	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1	95549227	WYFXWUPYXCJJHI-DTBMRGBQSA-N	771.960	3.436	0	1	KGAF	
COc1cc(N2CCN(C[C@H](C)O)CC2)c(F)cc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1	95574279	ABDKJOVFIDLNSS-IBGZPJMESA-N	583.690	3.186	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](CNS(=O)(=O)c4ccc(F)cc4)OC3=O)cc2F)CC1	95587171	PVOMIOMAFRDQHO-IBGZPJMESA-N	552.600	3.326	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)Cc2cccnc2)[C@H](C)CO3)c1	95680043	HLKYTMHMHHNIED-IEOSBIPESA-N	610.733	3.466	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95754875	ALGTYRAGJZQKOC-RXYILKCJSA-N	552.697	3.163	0	1	KGAF	
O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)nc(N3C[C@@H]4CC[C@@H](C3)O4)n2)cc1	100103000	JFCKMBPGXIYQDH-MLCQCVOFSA-N	514.590	3.313	0	1	KGAF	
CCOP(=O)(CCCn1cc(Cn2c(=O)n(C(=O)c3ccccc3)c(=O)c3ccccc32)nn1)OCC	103281609	UPNHPXSBGHMBSL-UHFFFAOYSA-N	525.502	3.148	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)C(N)=O)CC3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC	105116054	KGUVOLQLUHHNEU-UHFFFAOYSA-N	554.651	3.415	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@H]2[C@H](OC(=O)CC(C)C)[C@]2(O)C[C@@H](OC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C	169357293	CYNYXSSCXJIWDI-LEVJQIPTSA-N	809.947	3.236	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1	169703422	BAQBUWNLXQAXTK-UHFFFAOYSA-N	539.676	3.421	0	1	KGAF	
COC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC	195300910	KTXGACXSTRPXFW-FCTGKHEZSA-N	981.943	3.361	0	1	KGAF	
NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3csc(C(=O)O)c3)c(Cl)c2)cc1	206942026	QOPLOHUYWGSWQF-UHFFFAOYSA-N	559.000	3.270	0	1	KGAF	
Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1C1CCN(CC(N)=O)CC1	220061850	FVGYLCGYLBMODV-UHFFFAOYSA-N	571.592	3.387	0	1	KGAF	
C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1	257377411	AKYUFOZFLOQQQL-ASSKNSSVSA-N	620.832	3.497	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)Cc1ccccc1	299858613	DXGQBZMYRUPLTA-LLSDXXBKSA-N	675.830	3.335	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2	299877322	HAUGPTWRYPYVMI-MLKSZZLFSA-N	563.743	3.206	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1	299878928	JYTFMBHUOKQGLH-TWJOJJKGSA-N	564.683	3.071	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1	299883609	RPWAGVGOCBPMGK-YGOYIFOWSA-N	559.132	3.304	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Cl)ccc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281857	GFBVZAXXGHIVHV-RNPBDUJBSA-N	635.847	3.053	0	1	KGAF	
C[C@]1(c2ccc(Cl)cc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283849	FGKCWKJAASIQBS-MJCVKICDSA-N	605.423	3.118	0	1	KGAF	
CCCOc1c(OC)cc(Cl)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287164	VWNDLBHRKSTQFI-NCKVWUCZSA-N	645.057	3.088	0	1	KGAF	
C[C@@H]([C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)N(Cc1ccccc1)Cc1ccccc1	587296310	SEDAORIZZGBSMY-RPHGBSHTSA-N	669.727	3.355	0	1	KGAF	
CCOC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305280	AQWXMLIUPQBRJT-GVFNSDOCSA-N	692.758	3.374	0	1	KGAF	
COC(=O)C[C@]1(c2ccccc2Oc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308762	UHDORKXWXVAVJY-FKHDBAIDSA-N	686.666	3.147	0	1	KGAF	
COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)NC(C)(C)C	653887090	KZRDVFBPXXGSPD-UHFFFAOYSA-N	509.659	3.030	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(CN1CCC(C(F)(F)F)CC1)c1c[nH]c(C=O)c1	961951212	NXBAPUZRBRFGJN-LYVYPOQBSA-N	639.675	3.037	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(C)C1CCN(S(C)(=O)=O)CC1	963070501	UZDSIPVEJLVZSK-WOVHNISZSA-N	535.663	3.052	0	1	KGAF	
Cc1cccc2c1[C@]1(C(c3ccc(O)cc3)=COc3c1ccc(O)c3[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963863010	MBDLRASOUFONSH-QGONKKJTSA-N	691.730	3.235	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	1857624026	JUMRSGDJJITQFW-NZWCCBAFSA-N	738.956	3.408	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@@H](O[C@@H](CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC	2356322486	JQZROALRFSYDGZ-ZLXWRFDFSA-N	696.746	3.098	0	1	KGAF	
CO[C@H]1[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](O)[C@@H]1O	2356399734	FYIQDIQLGDCPHD-UGGHNXQUSA-N	534.690	3.110	0	1	KGAF	
CC1(C)C[C@H]2C3=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@@]4(C)[C@@]3(C)C[C@@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1	2356477762	GRNFGBBADZIGAQ-XXFIKDRTSA-N	873.090	3.235	0	1	KGAF	
CC(=O)O[C@@H]1CO[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]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H]4C2(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	2356535233	QQPGLTDVCLNSQZ-ZVVPYBEASA-N	881.066	3.076	0	1	KGAF	
CNC(=N)N1C=C[C@]2(CNCCO)C=C[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@@]52C1	2356537952	MDIZQOHHMGYTKT-YPRFDALRSA-N	604.792	3.200	0	1	KGAF	
CON1C(=O)[C@@]2(C[C@H]3[C@@H]4CO[C@@H]2C[C@@H]4[C@@]2([C@@H](C)C[C@@](C)(O)C4=N[C@@H]5C[C@]6(C(=O)N(OC)c7ccccc76)[C@H]6C[C@H]4[C@H]5CO6)O[N@@]32)c2ccccc21	2356544482	QNSZKXIWPRPXNZ-UXIZSMTJSA-N	696.801	3.455	0	1	KGAF	
CC(C)[C@@H](O)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356872912	ZBZWURWJOKFAOC-OBNGHNKUSA-N	532.740	3.323	0	1	KGAF	
C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCCCC1	61946997	IJVIKOLARBEGHI-KVXPRDAPSA-N	530.673	3.210	0	3	KGAF	
COC(=O)Cn1c(C(=O)N(C)C)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21	64512254	UFQGCSTVTJTVGD-MVJJOESFSA-N	561.610	3.068	0	3	KGAF	
COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(Cc2ccccc2)C1=O	199742274	AIZCOLXRENOHLF-MLUWVZQDSA-N	512.647	3.455	0	3	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	4417112	GLSRERHLOFBTLW-UODIDJSMSA-N	525.646	3.012	0	1	KGAF	
O=C(N[C@@H]1CCC[C@@H]1OCc1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	26637979	OVJZHEDXGAPGDA-GCJKJVERSA-N	507.495	3.306	0	1	KGAF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O	28562765	GCVXEEWLHCZWQG-HGKSCUGKSA-N	635.762	3.370	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCCn4c(=O)cc(Nc5ccccc5)[nH]c4=O)CC3)c(F)cc2c1=O	28568582	BYVGRESTQAOAGC-UHFFFAOYSA-N	588.640	3.370	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)C[P@@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	28760443	KZGJMDFWRSCWQN-HZFUHODCSA-N	637.674	3.444	0	1	KGAF	
CC1(C)N=C(N)N=C(N)N1c1ccc(C(c2ccccc2)c2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)cc1	29409973	SPKAOWGPGIFSHR-UHFFFAOYSA-N	522.661	3.238	0	1	KGAF	
O=C(N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1	36310714	FORCEXNNBSDSEI-LGTXBLIGSA-N	566.614	3.473	0	1	KGAF	
O=C(c1ccccc1)c1c(C(=O)N2CCN(C(=O)CO[N+](=O)[O-])CC2)nn(-c2ccccc2)c1-c1ccccc1	43012462	HKAMLEYBIBFPBN-UHFFFAOYSA-N	539.548	3.263	0	1	KGAF	
COCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1	44417647	VMQJWOOIGCGMIG-MRXNPFEDSA-N	571.643	3.219	0	1	KGAF	
CCc1ccc(C(=O)Nc2cc(C(=O)NC(=N)N)ccc2OCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1	72116627	NTWNSVNMUKHPBM-UHFFFAOYSA-N	618.735	3.347	0	1	KGAF	
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	72120282	OZVBMTJYIDMWIL-PSTBZSLISA-N	654.606	3.193	0	1	KGAF	
CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82208210	VBJYGQMNSKOPLP-SDHOMARFSA-N	517.667	3.002	0	1	KGAF	
COc1cc(CN2CCN(CC(=O)Nc3ccc4c(c3)CCc3n[nH]c(=O)n3-4)CC2)ccc1Cc1ccccc1	84708691	GHLKEKPRQLQWPT-UHFFFAOYSA-N	538.652	3.015	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)C(=O)C[C@](C)(O)[C@@]13OC2(C)C	85541340	NYRHSWLZSNQMFY-AUIGQXBFSA-N	608.640	3.209	0	1	KGAF	biogenic,in-vitro
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1	95570895	QLGZFZUBHHPYSN-WPYKKVEZSA-N	515.632	3.093	0	1	KGAF	
Cn1nccc1-c1cc(Br)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C(N)=O	95584217	RMJJIFSZYADZPZ-UHFFFAOYSA-N	535.405	3.393	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)CC2CC2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95833126	WCCXVJAFWRLDGB-UMEGOILYSA-N	515.676	3.358	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)O[C@@H](C)c1ccccc1	96900323	LKONSCZRNCTDOM-JWQQFTAASA-N	678.639	3.351	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c2)cc1	101424999	NSWHJFJPCSXWJG-WCLQXYBISA-N	502.589	3.299	0	1	KGAF	
O=C(NCCCCCCS(=O)(=O)N(CCN1CCOCC1)CC1CCCCC1)Nc1ccncc1	103247726	MSRNULBIWYNYQY-UHFFFAOYSA-N	509.717	3.308	0	1	KGAF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	169330090	XGOFEAGVTCKQCQ-IPYYSTGTSA-N	833.081	3.285	0	1	KGAF	
C[C@H]1[C@@H]2OC(C)(C)[C@@H](O)[C@]2(O)O[C@@H]2C[C@@]3(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@@]3(C)[C@@H]21	255263154	RQTXEZTYXQREQG-MNXZQIPJSA-N	620.824	3.121	0	1	KGAF	
CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5OC(=O)CC(=O)O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C	255271627	ULGHYIMFMJRKCP-JLJICCHASA-N	746.891	3.481	0	1	KGAF	
CC(C)C[C@H](NC(=O)CN1CCC(O)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1	299863342	KZXYTVVPFXXDEN-IMKBVMFZSA-N	747.913	3.173	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@H](C)O)OCC	299874457	BKHYNQNHENFVCX-BWAGFHJFSA-N	512.584	3.233	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)ccc1OC	299887883	ZPBUIFZBRCUZDX-BEOYZGJASA-N	514.619	3.036	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3	587230150	AFIUKRHBIRTUSJ-UHFFFAOYSA-N	693.738	3.084	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Cl)c(=O)n(Cc4ccc(Cl)cc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587285416	MCZWZDVLDPURCZ-YOPJJWGNSA-N	698.508	3.154	0	1	KGAF	
COP(=O)(C[C@@]1(COc2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)OC	587288952	MSRWOAAWXKNGDJ-JQEKMVKZSA-N	742.589	3.218	0	1	KGAF	
O=C(C[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)Nc1ccccc1OC(F)F	587291003	ZJJCQVMKTQULEO-DYTWBQCOSA-N	721.662	3.422	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(Cl)oc4ccccc24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291854	SXUVJBPULUBRFJ-WOJQIUKDSA-N	596.972	3.037	0	1	KGAF	
O=Cc1ccc(Oc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587308647	SEEGZKORGRODIY-ZRNVJYDMSA-N	642.613	3.242	0	1	KGAF	
CCc1oc2ccc(C(C)=O)cc2c1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313088	AZZPADYSCDVXBA-YHVKRWFOSA-N	646.645	3.323	0	1	KGAF	
CCc1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)cc1	587313128	BYAWUOIMRFADMY-HJSWHDQHSA-N	616.619	3.460	0	1	KGAF	
COc1cccc(-c2cccc(-n3c(O)ccc3O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@@H]4CO[P@@](=O)(O)O[C@H]43)c2)c1	587937382	KZZLKUIVPWNREB-CKLLNBRHSA-N	592.505	3.441	0	1	KGAF	
O=C(CCNC[C@H]1CC2(CCNCC2)CO1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857598444	GOODRSUVERXPGO-MRXNPFEDSA-N	512.705	3.142	0	1	KGAF	
Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(=O)NC[C@H](O)CO)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl	1857620525	IOWSTFAYUKKZSF-VPCSNGCSSA-N	619.333	3.397	0	1	KGAF	
COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCN(c4cccnc4)C(=O)C3)c3cc(Cl)ccc32)c(OC)c1	1857765025	VYJLAQLXECJYRU-HKBQPEDESA-N	650.113	3.484	0	1	KGAF	
CCC1([C@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C2=C3CCC(Cc4ccccc4)=C[C@@H]3C(=O)O2)CCCC1	2356304708	BVSFCLOATBYIHO-APSVEGKFSA-N	641.787	3.326	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)C(=CC(=O)OC)C[C@@H](C)[C@H]1C)OCO3	2356635330	WZHLOZOCPVZWTE-WWKGNHJLSA-N	514.527	3.113	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@@H]2[C@@](C)([C@@H](O)C[C@H]3OC(C)=O)[C@@H]2C[C@H](O)O[C@@H]3C[C@H]([C@H]4C=COC4=O)C(C)=C3[C@]12C	2356784332	ODWKAOCCKSGGAU-ZNRLUJNISA-N	600.705	3.355	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc4ccccc4cc3NC(=O)[C@H]2C(C)C)cc1	787053	YFBGOIWKHLSLML-IZLXSDGUSA-N	544.652	3.457	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1	14166540	ZNGOCHGZXJBAMM-JOCHJYFZSA-N	532.615	3.379	0	1	KGAF	
O=C(CN1C(=O)c2ccccc2C1=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	28004909	ZLMHHZJUXGHHRE-AREMUKBSSA-N	500.986	3.363	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(O)CCCC1(C)C	29464750	GZRPFKQUEFGHFZ-OEZNTBBWSA-N	583.770	3.103	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)CCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(C)=O)C(=O)O	49650207	SXNOKYNIIHGUGV-XPHRQAEKSA-N	676.723	3.237	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(S(=O)(=O)CC)CC3)cc(-c3ccccc3)n2)CC1	49711116	LPTWIOZYOPTXSO-NDEPHWFRSA-N	701.843	3.376	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)c4cc(Cl)ccc4OC)CC3)nc(NC[C@@H](C)O)c2cc1OC	82118885	ARECBEWHRKOGCJ-MRXNPFEDSA-N	530.025	3.454	0	1	KGAF	
COc1ccc(-c2nc(Nc3cccc(NC(=O)NCCN4CCOCC4)c3)nc3[nH]cnc23)cc1OC	84634142	DVILUUWSIUVTCY-UHFFFAOYSA-N	518.578	3.234	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@]3(C)CO)[C@@H]2C1	85939214	ZOUJKJNUAOXJGL-GDBFLOALSA-N	650.850	3.001	0	1	KGAF	in-man
COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1	95901508	FJJBSMMGLKBUIQ-GKYRZQBGSA-N	503.555	3.043	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c2)cc1	101425002	NSWHJFJPCSXWJG-BIZBXSGISA-N	502.589	3.299	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1cccc2ccccc12	103238504	HJGQHTBMGRNGFC-AQFBKUFVSA-N	597.508	3.107	0	1	KGAF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O2)cc1F	105523670	IBTKQXCOBNNMMN-IWSPIJDZSA-N	588.951	3.222	0	1	KGAF	
COCCN[C@H]1CCCc2c(ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c2OC)C1	117918689	WUMVPLDHJHJIIB-XKXFETGASA-N	527.069	3.454	0	1	KGAF	
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N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2Cc2ccc(Cl)cc2)C(=O)c2nccs2)C1	26502647	VTQJRINODAZATN-MYKRZTLLSA-N	678.259	3.374	0	1	KGAF	
CCOC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)[C@H](C)CC	27524325	HQFOINUBSRTORQ-HZJABYRTSA-N	573.772	3.459	0	1	KGAF	
CNC(=O)Nc1ccc(-c2nc(N3[C@H]4CC[C@@H]3COC4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	45287956	PMAPHSJLODNDBF-BGYRXZFFSA-N	520.594	3.016	0	1	KGAF	
CC[C@@H]1C[C@@]1(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(N)=O	49781247	ZMUPCDLEYMTANC-OBUCYAGDSA-N	712.933	3.037	0	1	KGAF	
CC(C)CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c2ccccc2)C(C)(C)C)CSC1(C)C	49833218	USVIKTIMKMDVLW-OTJWULCMSA-N	653.890	3.148	0	1	KGAF	
CCCN1CC[C@@H](NCc2ccc(SC)cc2)[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1	49881831	QCBRPSGOJNPXNN-DHIUTWEWSA-N	537.652	3.498	0	1	KGAF	
CCCCN(C)c1nc(NCCc2ccccc2OC)nc(N[C@H](Cc2c[nH]c3ncccc23)C(N)=O)n1	58563801	AXSIEBLMJCMGJS-OAQYLSRUSA-N	517.638	3.156	0	1	KGAF	
O[C@H](COc1ccc(C(c2ccc(OC[C@H](O)CN3CCOCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1)CN1CCOCC1	64526851	LPLSKTIANYXCPW-PSWAGMNNSA-N	622.603	3.241	0	1	KGAF	
Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NC4CCCCCC4)CC3)n3nc(-c4ccco4)nc23)n1	84711281	ROHJYJZXFAWJMZ-UHFFFAOYSA-N	520.598	3.289	0	1	KGAF	
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](C(=O)OC)[C@@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1	95544931	KUSGVVPSWLLOSB-OONPTPTISA-N	824.972	3.375	0	1	KGAF	
Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4cc(S(C)(=O)=O)ccc34)CC2)c1Cl	95562747	LQCZDIMQFUOGJG-MRXNPFEDSA-N	582.506	3.181	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1	95594887	APIXGBAHHCHXMO-WWZJJOFDSA-N	635.787	3.241	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CN(Cc2cccc(F)c2)C1	95663457	QZXDGTSJPNXOOV-VWLOTQADSA-N	507.606	3.382	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)CC1CC1	95847235	AVDIPSCKDLNPDL-IECBHUPTSA-N	501.649	3.049	0	1	KGAF	
COC(=O)[C@H]1[C@@H](OC=O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@H]1c1ccccc1	95914863	HMAGEEKSMOZIOP-WIKLWQFOSA-N	520.534	3.316	0	1	KGAF	biogenic,in-vitro
COc1cccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)n1	101657534	ILLLEZNQARTKHO-YGFACIEFSA-N	530.551	3.095	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104335495	YDTHHPWJIQOAPQ-WUFINQPMSA-N	593.725	3.163	0	1	KGAF	
CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1	104336683	NELUEWFQDXZJCP-RQELPRGNSA-N	610.752	3.448	0	1	KGAF	
COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104449701	DLPWGOBUELEGEE-HKBQPEDESA-N	635.806	3.244	0	1	KGAF	
CC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)c1	150537685	DFEYLEJPVYHCDP-NJMTUYGZSA-N	854.962	3.455	0	1	KGAF	
COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(OC)cc4c(c3OC)[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H](CO)[C@H](CO)C4)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O	161450668	MKRYDBNUNQEYOE-LHGWTQRTSA-N	934.941	3.467	0	1	KGAF	
CCNc1nc2ccc(OC)cc2cc1Cc1c(=O)[nH]c(CNS(C)(=O)=O)c2cc(OC)c(OC)cc12	201602591	AYRWTEGINUSEFO-UHFFFAOYSA-N	526.615	3.174	0	1	KGAF	
NCCS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1	205618907	ZEDIZPBRVQFMQS-UHFFFAOYSA-N	585.996	3.329	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](CSC(Cl)=C(Cl)Cl)C(=O)N[C@H]1[C@H](SC2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O	299865557	NVUCYDCFEGWGKS-OXVLVNDISA-N	610.022	3.446	0	1	KGAF	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1ncc(O)nc1=O	504789425	DTIOOVBYGKQQLB-ODZKJMSWSA-N	571.586	3.113	0	1	KGAF	biogenic
O=C(c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1)N1CCN(CCO)CC1	587025269	GJIKKEZQROBCHN-AMDXRBSFSA-N	521.687	3.449	0	1	KGAF	
COc1nccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12	587179695	HEXLBEKUJJEACI-SNVBAGLBSA-N	536.111	3.124	0	1	KGAF	
COc1ccc2c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cn(C(=O)OC(C)(C)C)c2c1	587299687	SMRFTPWIFZITGD-CUOCVEGISA-N	691.686	3.384	0	1	KGAF	
CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587303530	LCXSAYXUFCWISB-ASLOLEGPSA-N	617.651	3.416	0	1	KGAF	
CC[C@@H](C)c1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587311644	UTKMKHKAAZAADS-PJIHXYLZSA-N	592.641	3.325	0	1	KGAF	
Cc1ccc2nc(N3CCN(C)CC3)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1	587796270	PVPANMHHBSQSMT-QRQCRPRQSA-N	500.416	3.280	0	1	KGAF	
CCOC(=O)CC[C@]1(c2ccccc2CN2CCC3(CC2)OCCO3)NCCc2ccc(C(=O)N(C)C)cc21	962936699	PSXVRBOFWVRMDT-WJOKGBTCSA-N	535.685	3.460	0	1	KGAF	
COC(=O)[C@@]1(CC(=O)c2ccc(N3CCOCC3)cc2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N	963160129	XBXZPWYGRFKURU-JGCGQSQUSA-N	573.646	3.462	0	1	KGAF	
Cc1cc(S(=O)(=O)NCC2(C(=O)NC3[C@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)CC2)c(Cl)cc1Cl	1772599073	JDSRBRJUCMFOCY-PIMQHPCXSA-N	514.475	3.157	0	1	KGAF	
CNC(=O)c1ccccc1N=c1[nH]c(Nc2ccc(C(=O)N3CCN(C(=S)SCCN(C)C)CC3)cc2)ncc1F	1857540134	WXNYEPSDUHRGAY-UHFFFAOYSA-N	596.758	3.222	0	1	KGAF	
CC=C(C)C(=O)OC[C@]1(C)O[C@@]23[C@H](OC(C)=O)[C@H]1C[C@H](OC(=O)C=Cc1ccccc1)[C@]2(COC(C)=O)[C@@H](OC(=O)COC(C)=O)CC[C@]3(C)O	2356333649	VMQUIDZZSIFSPK-OWPOGOAYSA-N	714.761	3.170	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@@]34CCC[C@@]5(CC=C3[C@@H]2C1)[C@]1(C)[C@H](C[C@@H]2CC(=O)N[C@@H]2Cc2cnc[nH]2)[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@](C)(CO)[C@H]1CC[C@]45C	2356356114	IUONVQWGSVHLIN-FSFFBDOKSA-N	840.068	3.233	0	1	KGAF	
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@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	2356441740	CPTSQJGFTGGYMW-QFBSDNJQSA-N	764.950	3.469	0	1	KGAF	
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@H](C[C@]34CCCC[C@@H]3CNc3ccccc34)[C@H]2C(=O)O)ccc1O	2356510788	LKAAOMPBSQNAJY-VPIUUQEASA-N	826.900	3.013	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5C[C@](C)(C(=O)OC)CC(=O)[C@@]5(C)CC[C@@]34C)[C@@]2(C)CO)[C@@H](O)[C@H](O)[C@H]1O	2356639978	KNORILYRRNCUIK-RFDFIQCPSA-N	690.871	3.478	0	1	KGAF	
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)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21CO	2356646678	LXXFDFNZMAGSJN-AJWDENGKSA-N	638.883	3.297	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356661230	UMSTZRFDOWEQFS-BLGOJFNVSA-N	647.817	3.037	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H](C(=O)OC)[C@@H]3C(=O)O[C@H](O)[C@]312	2356804794	ZLCSUOHWXAFUDH-HXYXJWTGSA-N	508.608	3.153	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H](CCc1cc(OCCO)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)[C@@H]1CCCCC[C@H](CO)C1	2356872613	LRNQLLNAKOCGKS-WTVVBQEXSA-N	573.707	3.477	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)C=C[C@@H](C)C(=O)[C@@]2(O)C[C@@](C)(O)[C@@H](OC(C)=O)[C@H]2C=C(C)[C@H]1OC(=O)c1ccccc1	2356875534	ZRBOGSQITRZXJM-ASMUHVNBSA-N	614.688	3.257	0	1	KGAF	
C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1	72105136	ZASNBISMAYAWCZ-HXUWFJFHSA-N	574.103	3.314	0	3	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	72138652	ZZJXJNRFUIXODW-WOVHNISZSA-N	585.748	3.399	0	3	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	4326307	MSTIRBATNJCFPG-NDEPHWFRSA-N	605.736	3.484	0	1	KGAF	
CC(C)[C@H](NC(=O)Oc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C	13762577	OCHFAWGHABHHRI-KSZLIROESA-N	503.493	3.202	0	1	KGAF	
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	17545584	LXWLOFYIORKNSA-MJJAXYPVSA-N	622.708	3.148	0	1	KGAF	
CCOc1cc(OC)cc2c1C(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)S2(=O)=O	26026203	LLGNQIUQWMJFDK-UHFFFAOYSA-N	589.450	3.071	0	1	KGAF	
NC(=O)CC[C@H](NC(=O)Cc1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29564920	JRPZUJBBTQFMSA-XZWHSSHBSA-N	592.700	3.028	0	1	KGAF	
OCC12C(c3cccc(O)c3)C3(CO)C4N(Cc5ccccc5)C1C1(CO)C(c5cccc(O)c5)C4(CO)C3N(Cc3ccccc3)C21	58574877	RBAJUAFCMILNEM-UHFFFAOYSA-N	646.784	3.427	0	1	KGAF	
COCCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@H]1CN(C(=O)[C@@H]2C[C@H](O)[C@H](N)C2)CCO1	72115024	SCFOYWHZASHDOQ-RWNGQHIQSA-N	514.638	3.131	0	1	KGAF	
CCN(CC)C(=O)C(=O)NC(C)(C)c1nc(OC)c(OS(=O)(=O)c2c(C)cc(C)cc2C)c(C(=O)NCc2ccc(F)cc2)n1	82140614	XZPQRZCSXHDKBP-UHFFFAOYSA-N	643.738	3.467	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2	82165583	CZCDGAMCQSYUBD-CLJLJLNGSA-N	520.674	3.172	0	1	KGAF	
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OCCN5CCOCC5)C4)cc3)nn3cccc23)n[nH]1	95555340	STTWKDVRVDYNAH-JOCHJYFZSA-N	577.715	3.017	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C	95689472	XWLPDPDFVWQKHJ-OHUGHZGNSA-N	525.650	3.225	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95699470	AETIMQSMVRGFDE-WZOHSFFVSA-N	530.691	3.491	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)Cc1ccncc1	95754779	YWIAOBXWLAMNAT-UZINWLIJSA-N	538.670	3.235	0	1	KGAF	
CC[C@H]1CN(c2nc(N)c(-c3nnc(C4CC4)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1	103266174	NIXRVIKDVDAZGO-HNNXBMFYSA-N	587.516	3.476	0	1	KGAF	
CCOC(=O)[C@@H]1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)C(=O)C1	103299906	FBSPBKVAYDDUBU-PBHICJAKSA-N	505.980	3.463	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626657	XEKYTFMXMBHZSM-WUFINQPMSA-N	575.662	3.287	0	1	KGAF	
CC(C)(C)OC(=O)N1CC(=O)N(c2ccc(N3C[C@@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)C(=O)C1	113087296	WTHJFJGQTBGBRJ-MRXNPFEDSA-N	549.005	3.267	0	1	KGAF	
COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCCCOc2ccc([C@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)cc2OC)c(OC)c1	150553065	IOGZTCPHASLJMX-RLCYBDLISA-N	851.017	3.465	0	1	KGAF	
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CC[C@@H](C(N)=O)C2)c1	169293357	GPAMOCZXZDWHJA-HZPDHXFCSA-N	514.545	3.056	0	1	KGAF	
CNC(=O)c1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1	204167941	BPRHSQUDWOTSSU-UHFFFAOYSA-N	529.645	3.478	0	1	KGAF	
N[C@H]1CCCC[C@H]1Nc1cccc2nc(-c3c(O)nc(N4CCOCC4)nc3N[C@@H]3CCCNC3)sc12	299829891	IDOKIDZCLXOGDP-FGTMMUONSA-N	524.695	3.141	0	1	KGAF	
C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C[S@@](C)=O)cc2F)cn1	299840778	WCQOTOGCXLWYJC-VCSAKAGSSA-N	514.505	3.190	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	299881844	OTJWNYRPFIYXDA-AFWDCEBSSA-N	522.646	3.002	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	299882421	PRXNHPVTFNYUDH-ZRJLEYOISA-N	610.708	3.233	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cccnc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586910036	NFZDQMQRGFRBOE-ONEIXTHHSA-N	537.657	3.355	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(C)c1	586931772	DLXBPOSKHTZXDU-SANMLTNESA-N	684.864	3.087	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(F)cnc4[nH]3)c2)cc1	586952538	HUZMHRDUSDICTC-CMDGGOBGSA-N	552.588	3.395	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2ccc(-n3cnnn3)cc2[nH]1)OCc1ccccc1	587222501	KELZPQCJJSMADM-CONSDPRKSA-N	643.708	3.420	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cc(OCCC(C)C)c(Br)cc2[nH]1	587224742	MWLJJNVDOKIFHO-FIKGOQFSSA-N	609.566	3.243	0	1	KGAF	
CC(C)(C)[C@@]1([C@H](Oc2ccc(Cl)cc2)n2cncn2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286721	SLBZATYQLBFSAV-OISXELHTSA-N	710.136	3.204	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(F)cc2)(c2c[nH]c4ccccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587296109	ZNEGMKGEVQPJRS-VBCOLLMZSA-N	655.631	3.460	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C	587725917	SVLSIBYDXJYEID-OCLXGRDMSA-N	633.465	3.027	0	1	KGAF	
Nc1cc(Br)ccc1[C@@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963686349	JWXNEOGSAVAJKZ-RJGXRXQPSA-N	510.388	3.234	0	1	KGAF	
O=c1nc(S)c(C2c3ccccc3Oc3ccccc32)cn1[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O	1772616983	RNIFTRIQVLZISH-XLBJILASSA-N	747.332	3.023	0	1	KGAF	
Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C3CC3)cn4CCF)n2)cc1CN1C[C@H](O)CO1	1772647782	OGZHYXKABPBMCC-FQEVSTJZSA-N	505.554	3.339	0	1	KGAF	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOS(=O)(=O)NC(=O)[C@@H](N)CC(C)C	1857650717	HEMUWDYXRYKPBH-SFHVURJKSA-N	556.016	3.304	0	1	KGAF	
C[C@@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O)S(=O)(=O)c1ccc(C(F)(F)F)cc1	1911575799	DPIADQRRIKEVRJ-FMNCTDSISA-N	566.598	3.185	0	1	KGAF	
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C	2356340053	GIQXKAXWRLHLDD-LULQWGQDSA-N	552.705	3.424	0	1	KGAF	
CCCCC[C@H]1CCCC[C@@]1(O)[C@H]1O[C@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O	2356373594	DEKUEXCIRXNTPY-ABWDWNHVSA-N	576.639	3.148	0	1	KGAF	
CC(=O)OC(C)(C)[C@@H]1CC[C@@H]2[C@@H]3O[C@]4([C@H](C)C=C5C=C(C)C(=O)O5)OC(=O)C[C@]4(C)[C@H]3C[C@@]2(O)CC1=O	2356539994	IQTICRCDMUVTLN-WMTUEPEPSA-N	516.587	3.136	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O[C@@H]5C[C@H](OC)[C@@H](O[C@@H]6C[C@H](OC)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]7O)[C@H](C)O6)[C@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C	2356677527	SEURIFABLRPTLY-PAEHIPLFSA-N	959.177	3.446	0	1	KGAF	
CO[C@@H]1C[C@H](C)CC(C)=C[C@H](C)C(=O)C[C@H]([C@H](C)[C@H](O)C(C)=C[C@@H]2CC[C@H](O)[C@H](O)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@@]2(O)O[C@H]1[C@H](OC)C[C@H]2C	2356703678	OSXGQVZIMZVZGT-RPENIVRFSA-N	763.966	3.429	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1Cc2c(c(Cc3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C](N)C=C1	2356864099	YGFCHFVIZWWCFW-NRUKRWIHSA-N	587.653	3.233	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12	61945835	BDQCUWSGKZTQJJ-ZYLNGJIFSA-N	508.623	3.120	0	3	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95571256	SRKCEMBSQANSEK-WBPRFABPSA-N	604.686	3.081	0	3	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	789510	IZZDLASTITXCKN-ZEQRLZLVSA-N	553.704	3.266	0	1	KGAF	
CN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C	4098502	OKWFLKIFQAURIN-RQXRXZBQSA-N	651.808	3.225	0	1	KGAF	in-vitro
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4360729	DKFRARLANWCLQD-WDYNHAJCSA-N	701.887	3.073	0	1	KGAF	
CC(=O)N1CSC[C@@H]1C(=O)N/C(=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O	13488056	CPWXAEABNBAWBW-LTFKWQPMSA-N	509.371	3.104	0	1	KGAF	
O=C(O)[C@H]1CSC(c2cc(CCCOCCCOCCCc3cc(C4=N[C@@H](C(=O)O)CS4)c(O)cc3O)c(O)cc2O)=N1	26481343	FPYOVOWSMPJELV-NHCUHLMSSA-N	634.729	3.391	0	1	KGAF	
NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)Cc1ccc(CCCCCn2ccnc2)cc1)C(=O)NCCC1CCCCC1	26578335	VYTGCVWQZZPAAD-KYJUHHDHSA-N	596.817	3.016	0	1	KGAF	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)c(O)c(OC)c2)N1	28253497	YZPKDUQSPHSHMJ-PPJWLVRDSA-N	529.593	3.395	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(SCC2CCCCC2)c(C(N)=O)n1C	28261786	NIISJDRPVYPZMB-YWZLYKJASA-N	615.640	3.343	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)C(=O)Nc1ccccc1	28821092	CPUXPXGRKXPITB-DTXPUJKBSA-N	571.722	3.085	0	1	KGAF	
CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(NC[C@@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1	28953564	NWXMMDTWUBTQIQ-QGQQZZQASA-N	501.697	3.404	0	1	KGAF	
COCC1=C(C(=O)OC)[C@@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1	29472320	YMKHQZNQLGFISY-AREMUKBSSA-N	614.646	3.411	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1	49942301	CBWQRQVEXJTNOT-ZLESDFJESA-N	687.838	3.276	0	1	KGAF	in-vitro
COc1ccccc1C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)c1ccccc1OC	62179126	JGWXLFDIBMKOBZ-CNXCYTMISA-N	500.636	3.415	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O	72170972	HLOIWXLWAPYSDJ-QKUYTOGTSA-N	714.949	3.452	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1	82235358	NNLRJUCFTXPYFH-RPBOFIJWSA-N	524.687	3.000	0	1	KGAF	
CC(C)N(C)S(=O)(=O)N1CCN(/C(C=N)=C(\OC2CCCC2)C(=O)Nc2cccc(Cl)c2)CC1	84671052	FKKNWHYAOJHQSA-SCZGOTETSA-N	512.076	3.301	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N1CCC[C@H]1[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1c(C)cccc1C	84758937	QDHGGCLOUUSWNW-LSGCGUROSA-N	524.658	3.082	0	1	KGAF	
COc1cc(C[C@H](CO)[C@H](O)C[C@H](CCc2ccc(O)c(OC3CCCC3)c2)OCO)cc(OC)c1O	85595685	VAVBKXPBESYJJP-JCTONOIOSA-N	520.619	3.306	0	1	KGAF	biogenic,in-vitro
OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc4c(c3)[C@@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)c2)[C@H](O)[C@H](O)[C@@H]1O	85982705	FICNVOULKMUCLH-RFHSZOJMSA-N	616.619	3.124	0	1	KGAF	in-man
CCOC(=O)N1CCC(Nc2cc(Cl)cc3c(S(=O)(=O)N4CCO[C@@H](COc5ccccc5)C4)c(C(N)=O)[nH]c23)CC1	95582071	AXUPVOMJDXRNOB-OAQYLSRUSA-N	620.128	3.422	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95850412	SBBCZPBEKAUNBW-LZJCXSABSA-N	590.743	3.280	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@H]21	95891808	MZLAOYNCCFHIEG-KYJSFNMBSA-N	511.522	3.450	0	1	KGAF	
O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2cnccn2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1cnccn1	96126651	KVUSMJLYIOAOHQ-NWJWHWDBSA-N	708.864	3.449	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCCC[C@@H]1C(N)=O)[C@@H](C)CC	96300151	ROJGLFCMPAKXDT-ZEOZQLJFSA-N	735.883	3.213	0	1	KGAF	
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C	96308793	HZKJZYRLLBKBHA-VEIOTULQSA-N	634.851	3.319	0	1	KGAF	
CCN(CC)CCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2ccc(Cl)cc21	101744090	UYILUSSVEGEAPA-VHGBMHOZSA-N	512.031	3.004	0	1	KGAF	
COc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@H](CCN)C4CCCCC4)ccc3Cl)c(=O)[nH]c2n1	103251290	QSWUXXLUPIYCHQ-LJQANCHMSA-N	512.998	3.260	0	1	KGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1	104943398	YEQJBPCWBAFTGP-ISKFKSNPSA-N	573.716	3.011	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N2C(=O)Cc3ccccc32)CC1	164653770	ILOVMFDHYXKBJS-LPYGTTGFSA-N	751.973	3.009	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	164903406	TVMOYHBXKRLRAL-ZNZIZOMTSA-N	659.850	3.396	0	1	KGAF	
CO[C@H](C[C@H]1CN(C)[P@@](=O)(OC[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]2O)O1)Sc1ccccc1	169325832	VBPAEHGBIIHYHA-NMHHYRQSSA-N	618.443	3.161	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1	222073215	DGBOOJPBCALTDZ-RUZDIDTESA-N	675.711	3.330	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(OC)nc4[nH]3)c2)cc1	586954062	UPPVIOBQQYLODD-ZHACJKMWSA-N	564.624	3.264	0	1	KGAF	
CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)CC2)cc1	586954660	GYSMPCIABPTQGF-UHFFFAOYSA-N	539.702	3.005	0	1	KGAF	
O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587168180	UPVQKLUGLVUWMD-UHFFFAOYSA-N	522.605	3.252	0	1	KGAF	
Cc1ccc([C@@]2(Cn3ccnc3C(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587297675	HZXBROVKSMORPM-VWDUUNGPSA-N	672.731	3.428	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Sc4nc5ccccc5[nH]4)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587315533	RRPHZDDRUGSQOD-BQLNHVHYSA-N	660.657	3.258	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccccc4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587316296	DGPFSMCKKOXUJQ-FBNTWJQASA-N	604.633	3.366	0	1	KGAF	
COC1=Cc2ccccc2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccsc21	587321890	TUCPYCVKDDGFNY-IVEFGXDISA-N	658.681	3.359	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C	587726136	UXSZSRMKGMZGKI-TZALIBBTSA-N	633.465	3.027	0	1	KGAF	
COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587762663	ZDZSAFLWVPSSAS-UPSBZIQUSA-N	589.462	3.435	0	1	KGAF	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1	587954024	ZBIMDNQXRDRFBF-NSOVKSMOSA-N	614.655	3.138	0	1	KGAF	
COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)C[C@@H]1OC(=O)OC(C)(C)C)Oc1ccccc1	653739240	IHSCARUWXDIMKC-RUTFWEKKSA-N	587.494	3.051	0	1	KGAF	
COc1ccc(OC)c([C@@]2(c3cccc(OC)n3)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1	961780095	DFWIQQAXSXTEGH-AZRGUZCDSA-N	624.694	3.091	0	1	KGAF	
CCOC(=O)C1=C[C@H](COc2ccccc2[C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)ON1	962675925	XEWZRVXZFYLWEH-RPMAOODUSA-N	503.555	3.152	0	1	KGAF	
O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@H](c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2O)N1C(=O)OCC1c2ccccc2-c2ccccc21	963043827	VCOSPAYMQILYDP-ONBQWJCTSA-N	661.614	3.218	0	1	KGAF	
CCOC(=O)c1ccc([C@]2(CCc3ccc(F)cc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963215477	APDLCEFWIUXCIL-NDIVSWGXSA-N	516.573	3.360	0	1	KGAF	
O=C(Cc1cccc(OC(F)(F)F)c1)N=c1ccc(N2CC[C@@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)n[nH]1	1857584241	DUGVVYNVXOFVCX-QGZVFWFLSA-N	584.584	3.400	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)o1)[C@@H](CC)N(O)C=O	1857594656	HOFSTOLMZBTTAX-TZRRMPRUSA-N	646.694	3.019	0	1	KGAF	
Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2cnc3ccccc3n2)[C@H]2CCOC2)CSC1(C)C	1857635862	ODVGJPWEYXKMAT-FBNHIDGJSA-N	724.884	3.158	0	1	KGAF	
COc1ccc(S(=O)(=O)N2CC[C@H](CC(=O)O)[C@@H](CC3=NCCc4cc(OC)c(OC)cc43)C2)cc1	2356299000	PZJFEADLRIDWKK-MJGOQNOKSA-N	516.616	3.249	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@@H](C3(c4ccccc4)CCCCC3)C(CCCO)=C[C@]21C(=O)O	2356363542	MRUWLUOXSHJVOF-AZJNKOKLSA-N	853.922	3.108	0	1	KGAF	
CC(C)=CCC[C@@](C)(O)[C@@H]1[C@@H](O)C[C@@]2(C)[C@H]1[C@H](O)C[C@H]1[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C	2356552706	ZRGHNDNHXKDPQF-KYDLCEIDSA-N	638.883	3.296	0	1	KGAF	
CC(=O)O[C@@H]1C=C2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)C	2356633131	YPWCGDRLINNRAD-HHPVDLARSA-N	524.607	3.214	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4[C@@H](OC(C)=O)[C@@H](O)[C@]4(C)[C@H](C(C)=O)CC[C@@]54O)C3)C[C@@H]2OC)O[C@@H](C)[C@H]1O	2356637396	RQZNXGFLPMTEGN-ATKDAMFQSA-N	694.859	3.213	0	1	KGAF	
CO[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@H]([C@@](C)(O)CCC=C(C)CO[C@H]5O[C@@H](OC)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)[C@@H](O)[C@@H](O)[C@H]1O	2356680856	WSHMMKXNPQFVHR-WFEUOCLYSA-N	785.025	3.374	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@](O)(Cc5ccccc5)C[C@H]4O2)C(C(=O)O)=C3C1	2356777483	XAJRZYJEZVIRNC-DJFORLQPSA-N	662.872	3.428	0	1	KGAF	
COc1cc2c(-c3ccc4c(c3)OCO4)c3c(cc2c(O[C@@H]2OC[C@H](OC)[C@@H](OC)[C@@H]2O)c1OC)COC3=O	2356780741	GFTARCNITMACOG-JBQJKSCFSA-N	540.521	3.049	0	1	KGAF	
CC[C@H](CO)CC[C@@H](C[C@@H](CCc1cc(OC)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)OC(C)=O	2356810339	OPCRVFFACPREKW-AJSBUHFISA-N	503.616	3.334	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1	95699132	GHLJLHKVBJDFKH-BKSPAHHJSA-N	551.648	3.154	0	3	KGAF	
CNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)C(=O)c1nc2ccccc2s1	14954567	BBMSXOFCPWEDJA-VXNXHJTFSA-N	535.714	3.175	0	1	KGAF	
CCO[P@](=O)(O)N[C@H](C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC)[C@@H](C)CC	26651879	SYJDNYDJYYTCSB-NMNUPHIUSA-N	505.552	3.180	0	1	KGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)s2)cn1	40395339	RTLFSPXRTHASTA-LJQANCHMSA-N	511.622	3.197	0	1	KGAF	
COc1cccc(CC(=O)NC[C@H]2O[C@@H](n3cnc4c(NCc5ccc(Oc6ccccc6)cc5)ncnc43)[C@H](O)[C@@H]2O)c1	44350712	HTLCZRNSWNQPKV-FANUBLADSA-N	596.644	3.217	0	1	KGAF	
CC(C)COC(=O)CN[P@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1	49113582	KKTAJVZACRLWBJ-BJAINNGOSA-N	520.458	3.152	0	1	KGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc(Br)cc23)c1	71318459	ZRSXMNIQIWUHTL-UHFFFAOYSA-N	520.449	3.442	0	1	KGAF	
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	94303245	NDMPLJNOPCLANR-XQLDGQACSA-N	768.952	3.420	0	1	KGAF	world
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCOc1c(Br)cc([C@@H](O)CN)cc1Br)[C@@H]2O	95543924	UAXHDVNKHYRWNX-DCPHZVHLSA-N	735.018	3.052	0	1	KGAF	
CCCCOc1ccccc1N1CCN(CCc2nnn([C@H](C)[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)n2)CC1	95556318	DVMRTPZRYZWPLX-MNNSJKJDSA-N	581.672	3.235	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1	95848273	UQFLYQXQOZGCNB-KYTVRQNUSA-N	557.667	3.490	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95855249	SBBCZPBEKAUNBW-DGUDUIIESA-N	590.743	3.280	0	1	KGAF	
COCCNC(=O)c1ccc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2cc(OC)cc(OC)c2)c1	102727838	ZEWXXHRGZPMWLL-UGKGYDQZSA-N	546.624	3.118	0	1	KGAF	
COc1nc(C)c2cc(C(=O)Nc3cc(C(=O)N[C@H](CCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1	103250280	FPFBUUBVECCCFK-HXUWFJFHSA-N	520.977	3.361	0	1	KGAF	
CCS(=O)(=O)Nc1cc(-n2nc(C)n(Cc3ccccc3/C(=C\OC)C(=O)OC)c2=O)c(F)cc1Cl	103290806	XELMLCFRTHJTNY-GHRIWEEISA-N	538.985	3.105	0	1	KGAF	
C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1	103291903	DJQIFFIREHYQCT-OSPHWJPCSA-N	558.682	3.144	0	1	KGAF	
O=C(NCC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCc1ccccc1	104497840	QBRQWLPANFXODS-DTXPUJKBSA-N	573.690	3.252	0	1	KGAF	
CC1CCN(C(=O)[C@H](CCn2ccnc2Cl)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1	115088015	RZLSSFILWYBGQK-INIZCTEOSA-N	508.859	3.421	0	1	KGAF	
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21	118514212	QDSANNKDHYCQQO-GOTSBHOMSA-N	530.046	3.407	0	1	KGAF	
N=C(N)c1ccc(C(=O)NCC2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCC5CCNCC5)CC4)CCC3)CC2)cc1	150347345	BCYMMXPTRFITIK-YALZGCRRSA-N	696.894	3.494	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5CC(C6=CC(=O)O[C@@H]6O)=C(C)[C@@H]5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32	169301723	WAYQENSGHSXFCW-NRUGUJBKSA-N	628.715	3.332	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N[C@@H](C)C(=O)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	169368449	JHHRNHYLABSRNM-VLPMFGRSSA-N	926.969	3.372	0	1	KGAF	
CCOC(=O)CN1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1	169706724	HVGWRZOBPIJOSS-UHFFFAOYSA-N	501.595	3.313	0	1	KGAF	
Cc1cc(CN2CC[C@@](C)(O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O	169711470	WCJMNHMPTCQAEU-RUZDIDTESA-N	527.419	3.128	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1C(=O)[C@@]23CO[C@@](C)([C@H](OC(C)=O)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)c5cccnc5)[C@@H]4[C@H]2OC(C)=O)[C@@H]3[C@@H]2[C@H]1C[C@]2(C)OC(C)=O	255219713	IKSFPUKDOHSFJX-BSICWMPISA-N	755.814	3.332	0	1	KGAF	
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	255273507	VPUNMTHWNSJUOG-QMDQBBANSA-N	534.690	3.110	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)[C@@]2(C)CC[C@]34C[C@]35CC[C@@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C(C)(C)[C@H]5CC[C@@H]4[C@@]12C	255277157	WLWKLTIIRAWGET-ZHWSLFDTSA-N	664.877	3.471	0	1	KGAF	
CCc1ccc(S(=O)(=O)N2CCN(c3cc(OC)cc(OC)c3)C[C@H]2C(=O)NCc2ccccc2)cc1	299813725	RQENBBSCHHDKLE-MHZLTWQESA-N	523.655	3.462	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O	299848324	LWBFDADHSVYUPS-QQTZIZHZSA-N	738.956	3.242	0	1	KGAF	
CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)CC2)cc1	586954312	AWFWHFYBFXVWJS-UHFFFAOYSA-N	532.688	3.276	0	1	KGAF	
CC(C)[C@]1(Cc2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287460	XYQBOQMNCDRWMP-WQXFPOCQSA-N	613.059	3.187	0	1	KGAF	
Cc1ccc2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(Cl)nc2c1C	587292272	VWKABOJXNVDQTC-TXCDCAQCSA-N	636.053	3.456	0	1	KGAF	
O=C(Nc1ccccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)OCc1ccccc1	587294779	IIRYKHWCXSXMBK-XJSBJYOESA-N	671.655	3.386	0	1	KGAF	
CC[C@@H](C)c1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC	587309983	YPZRQZQRTCMSQF-RBVMXFNCSA-N	608.640	3.159	0	1	KGAF	
CC[C@]1(c2ccc(C(C)C)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311626	URAKNJGGEFSELX-NSBDNBHFSA-N	592.641	3.325	0	1	KGAF	
CC(C)(C)c1cccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587311991	YNODNAKOZMPYLV-PMZIPTTOSA-N	592.641	3.109	0	1	KGAF	
CCC[C@]1(c2ccc(Cl)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318503	QIJVHBFYFAXLNL-KBEWSOKWSA-N	605.061	3.306	0	1	KGAF	
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@]1(Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C3=O	587575794	DJSZKRVTPPJHLW-IUKQANLOSA-N	709.704	3.400	0	1	KGAF	
Cn1c(SCCCN2C[C@@H]3CCN(c4c(F)cc(F)cc4F)[C@@H]3C2)nnc1-c1ccn(C)c(=O)c1	653725076	ZRQADOCXGLFZJC-OXJNMPFZSA-N	504.582	3.291	0	1	KGAF	
O=C(O)CN1C(=O)N(CCCCN2CCN(c3ccco3)CC2)C2(C1=O)c1ccccc1-c1ccccc12	653851662	SYPGWCDDOUYBEG-UHFFFAOYSA-N	514.582	3.455	0	1	KGAF	
COc1cccc([C@]2(c3cc(F)c(F)c(F)c3)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)n1	961788083	PXGVJQMOEJIPHQ-SECNDIFOSA-N	618.612	3.491	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1ccc(C(=O)OC(C)(C)C)cc1	961949223	IUKWYNICOXFHNA-KCHLEUMXSA-N	557.647	3.423	0	1	KGAF	
Cc1cc(O)c2c(c1)[C@]1(NCCc3cccc(-c4ccccc4)c31)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O	962665563	IQRIITVJNBCRFE-MSWBYPGNSA-N	595.648	3.262	0	1	KGAF	
CCOC(=O)C(C(=O)OCC)[C@@]1(C)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962943931	DMXFGGKVDDEOSY-KVDDNDFQSA-N	588.009	3.256	0	1	KGAF	
COc1ccc2c(c1OC)[C@@]1(C=C(CO)O[C@H](CN3CCN(Cc4ccccc4)CC3)C1=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963776320	MUOLUUYUAASFRI-FOEBFOTMSA-N	664.759	3.310	0	1	KGAF	
O=C(NCC1(O)COC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1	1772581571	PSFVAEZGYXUIRH-UHFFFAOYSA-N	521.936	3.470	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@H](C)c1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1	1857537138	WICPCBYIGGFBIT-YSSFZVPMSA-N	729.923	3.474	0	1	KGAF	
C=CC(=O)N1CC(Oc2c(-c3cc(F)cc(NC(=O)c4ccc(C(C)(C)O)cc4F)c3C)nc[nH]c2=N)C1	1857575435	LTGWTXPFFDPZEI-UHFFFAOYSA-N	523.540	3.398	0	1	KGAF	
COc1cccc(/C=C/c2nc(N3CCC(CCNS(N)(=O)=O)CC3)c3cc(OC)c(OC)cc3n2)c1	1857636369	HBAFIQZSUGLPGN-BQYQJAHWSA-N	527.647	3.226	0	1	KGAF	
CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=O)c4cscn4)CC3)n2c1	1857656370	GDTVSOBYRYCSIW-UHFFFAOYSA-N	531.063	3.441	0	1	KGAF	
CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(=O)NC1CNC1	1857748942	RCRISLYXLQPSRM-HSZRJFAPSA-N	539.633	3.205	0	1	KGAF	
CC(C)[C@H](N)C(=O)OC1CCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)CC1	1911577104	CCROWGIAXTZNBV-NRFANRHFSA-N	531.528	3.175	0	1	KGAF	
CNCC[C@H](CC=Cc1ccccc1)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@H](O)[C@@H]1O	2356290809	CAPYUBDQSPUWSR-DSIMWAHHSA-N	674.747	3.116	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3c([C@]45C[C@@H]6C(=O)N[C@@H](Cc7ccccc7)C(=O)N6[C@@H]4Nc4ccccc45)cccc23)NC1=O	2356430976	YBZQMAQAADAOGH-FVWZXMSJSA-N	630.749	3.119	0	1	KGAF	
CC[C@@H]1OC(=O)C=C[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@H](C)C[C@H](C)[C@H](O)C=CC=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC	2356553098	NQADLTSQCBMZJF-JGLQOBEUSA-N	697.907	3.229	0	1	KGAF	
O=C1c2ccc(Cl)cc2S(=O)(=O)c2cccc(C(=O)N3CCN(c4ncc(Br)cn4)CC3)c21	38140384	RTTHDARVNWECPU-UHFFFAOYSA-N	547.818	3.232	0	3	KGAF	
COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCC3CC3)N21	61944566	XGOIJLPRBZNCGA-JTNFPWQOSA-N	503.624	3.139	0	3	KGAF	
CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5ccc[n+](C)c5)oc4=O)O[C@]3(C)[C@@H](OC(C)=O)C[C@H]21	3929394	DMGHSMMQEUIYAK-QQJWEHFTSA-N	598.669	3.185	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)cc1OC	4054907	LRTGXMROKSDNJY-FPOVZHCZSA-N	527.799	3.337	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12	26178620	IXSRTEYBDXVZPF-CUHSMEASSA-N	605.695	3.133	0	1	KGAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3c(I)cc(Cl)c4cccnc34)S[C@H]12	26249174	IQTNEKZMPJBRIQ-JARFTNTQSA-N	532.743	3.080	0	1	KGAF	
CN(C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O)[C@H](Cc1ccccc1)C(=O)O	27626392	JRMALWSMSWLAHG-HLPCWDLKSA-N	712.796	3.188	0	1	KGAF	
CC(=O)CCCC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2ccccc2)C1=O	28758501	XIZKBLOQIYNJNN-SSEXGKCCSA-N	524.621	3.431	0	1	KGAF	
CSc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1	29546171	VSPDMNZQRRTGKJ-QRVBRYPASA-N	515.598	3.426	0	1	KGAF	
N[C@@H](Cc1ccc(Cl)cc1)C(=O)OC[C@H]1O[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	49771440	HLQZOKIFNKWJEV-LDFOPSEGSA-N	579.662	3.491	0	1	KGAF	
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCN)CC5)CCOCC4)c3Cl)c2n1	82175664	FVIJCXRMFXUYDT-SANMLTNESA-N	721.708	3.302	0	1	KGAF	
COc1cc(C(=O)OC[C@@H](O)c2cc(OC)c(OC)c(OC)c2I)cc(OC)c1OC	95562907	SBKYLTDMWCNOFX-CYBMUJFWSA-N	548.326	3.233	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1cccs1	95736683	ZSEYPCRPEDKTKW-TZKYFUQOSA-N	697.902	3.399	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809098	OELUKIBPVFGWPS-NPKFRGRUSA-N	623.776	3.174	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)C(=O)Nc1ccccc1	95855311	IYGBQUVMLPQVEK-DFIYOIEZSA-N	538.645	3.436	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21	95892659	OJLJDVMGKDSXAU-CVJWPJSTSA-N	548.665	3.454	0	1	KGAF	
COc1cc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)ccc1C(=O)NC1CCN(C)CC1	96271645	JMBATVPHKFZTAF-UHFFFAOYSA-N	543.619	3.414	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c(-c3cccs3)nn(CC3CCCC3)c1=O)N2	100424895	NSLFPOOHRVKICE-UHFFFAOYSA-N	548.668	3.437	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC	104338971	SHPGWKSTBVVMJK-DHIUTWEWSA-N	564.749	3.007	0	1	KGAF	
COc1ccc(CNc2nc(N3CCCN(C(=O)c4cnccn4)CC3)nc3cc(OC)c(OC)cc23)cc1OC	105123887	FKOSPFGRZMTIEN-UHFFFAOYSA-N	559.627	3.419	0	1	KGAF	
COC[C@@H](Oc1cc(C[C@@H]2C[S@](=O)C[C@H](NCc3cccc(C(C)(C)CO)c3)[C@H]2O)cc(F)c1N)C(F)(F)F	138315746	ZAUGVKYIEPVOOO-CGBBJANDSA-N	576.653	3.074	0	1	KGAF	
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cc2)nc(CNC[C@@H](O)CO)nc1OCCOCc1ccccc1	150338635	XBHGLKKADPOTCH-XMMPIXPASA-N	624.716	3.425	0	1	KGAF	aggregator
Cc1c(C(=O)N2CCC(N3CCC(N(C)S(C)(=O)=O)CC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1	199887759	RDSZFOGRJPTUOR-UHFFFAOYSA-N	594.704	3.327	0	1	KGAF	
CN1CCN(C(=O)Cn2cnc3ccc(-c4cccc(OC[C@H](O)CN5CCc6ccccc6C5)c4)cc32)CC1	219740589	PSLYDRGXSDSLBB-MUUNZHRXSA-N	539.680	3.275	0	1	KGAF	
C[C@@H]1[C@@H]2CC[C@@H]1C[C@@](C)(O)[C@]1(O)[C@H]3O[C@@]4(c5ccccc5)O[C@@H]1[C@@H]1[C@@H]5O[C@]5(CO)[C@@H](O)[C@]5(O)[C@H](CC[C@H]5[C@@]1(O4)[C@@H]3C)OC(=O)/C=C/C=C\[C@H]2OC(=O)c1ccccc1	263614397	IXYFWJDPNIHVPG-WLPVKWEMSA-N	800.898	3.059	0	1	KGAF	in-vitro
CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	299886899	XYHKZDCCUNJENB-FOVJLYNBSA-N	517.070	3.322	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc3c(N(CC(=O)O)S(=O)(=O)c4ccc(OC)cc4)cccc23)cc1	473106883	YSAPXQGVGMWUDJ-UHFFFAOYSA-N	614.654	3.417	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4c(I)c(C(=O)O)nn4C)nc3c2)cc1	587181485	SFYCUBBUISYBQS-UHFFFAOYSA-N	553.338	3.076	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(Cc4ccc(C(=O)O)cc4N)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587250980	VOIIEVGFDKSWAP-UHFFFAOYSA-N	532.582	3.033	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(OC(F)F)ccc4ccccc24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288556	GOGYZONWITXZNQ-UPBIIVBMSA-N	638.572	3.392	0	1	KGAF	
CCOc1ccc(-c2nc3ccccn3c2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587304043	YKXBQYGAXXDIHZ-ACZVVTADSA-N	682.682	3.351	0	1	KGAF	
COC(=O)c1ccccc1-c1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587308855	UQHLFELGFLXAQN-ONHYMHIXSA-N	656.640	3.091	0	1	KGAF	
CC1=C(C[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C(C)(C)CCC1	587311226	BNYPEVUYKPHTEY-QSRNLYQISA-N	582.646	3.181	0	1	KGAF	
CC(=O)CSc1nc(N)c([C@H](c2ccc3c(c2)OCO3)c2c(N)nc(SC[C@]3(C)c4ccccc4C[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)N3C(C)=O)nc2O)c(O)n1	962048123	WOKFUJRKSYSSPM-IMYJZJGKSA-N	881.994	3.131	0	1	KGAF	
O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2cccc(OCC(=O)N3CCC(O)CC3)c2)N1	963188920	UNRDJLAKEMIQQW-RBBKRZOGSA-N	512.912	3.409	0	1	KGAF	
COC(=O)c1ccc2oc(SCC3=C[C@]4(N[C@H](C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)O)Cc5ccccc54)C(=O)CO3)nc2c1	963663555	BUGQLEPXWCXWMR-RROHFTNDSA-N	643.674	3.117	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc([P@](=O)(O)OC)c2)o1)[C@@H](CC)N(O)C=O	1857618320	LQPRTGHIGLIEJO-FGZHOGPDSA-N	567.576	3.429	0	1	KGAF	
COC(=O)C=C1C[C@H]2C=CC(C)(C)[C@@]3(O)O[C@@H](CC(=CC(=O)OC)[C@@H]3OC(C)=O)C[C@H]([C@H](C)O)OC(=O)C[C@@H](O)C[C@H]3C[C@@H](OC(=O)CC(C)C)C(C)(C)[C@@](O)(C[C@@H](C1)O2)O3	2356634626	JEHAMBABWZFXRB-GXYIAYIISA-N	866.995	3.414	0	1	KGAF	
CCC(=O)O[C@@H]1[C@H](C)C[C@]2(O)C(=O)[C@](C)(OC(C)=O)[C@@H]3[C@@H]4[C@H](C[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12)C4(C)C	2356712344	ZOCMJFMKJRSTTD-XLMRBADASA-N	650.762	3.331	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CCCCC=C3N(Cc3ccccc3)C2=O)CC1	95571575	XYFRSRKHKYHUKS-DFHRPNOPSA-N	511.619	3.343	0	3	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)(C)C)O[C@@H]2C	203457076	FTFBCNCXGCFSQF-GQJMBRPVSA-N	639.790	3.442	0	3	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21	787964	REEKPFOYXOFALY-VWLOTQADSA-N	553.704	3.171	0	1	KGAF	
CC(=N)N1CCC(Oc2ccc(N(Cc3cc(C)n(-c4cccc(C(=N)N)c4)n3)S(C)(=O)=O)cc2)CC1	13487646	KMVBQTLUYWSPIQ-UHFFFAOYSA-N	523.663	3.271	0	1	KGAF	
Cc1nccn1-c1ncnc2c1ncn2C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	22937641	LPHDCIWVOPKFOI-RUZDIDTESA-N	508.630	3.089	0	1	KGAF	
Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5cc6c(cc5cn4)OCO6)cn3C)cc2)cc1C(=O)NCCN1CCOCC1	26172253	WEXODFCBOKFIBD-UHFFFAOYSA-N	692.733	3.459	0	1	KGAF	
CO[C@@H](C[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]1O)[C@@H](C)Cc1csc(C)n1	26818851	UOURIRGVVRCVHL-KNZJSNLNSA-N	527.724	3.471	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1cccc(OC)c1	27331525	VTIAIZFLWATOKO-DNQXCXABSA-N	511.619	3.159	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(I)cc1	28102790	SNIGWBJJBZMKQZ-HEXNFIEUSA-N	658.555	3.398	0	1	KGAF	
CCOC(=O)N1CC[C@@H](NC(=O)c2nc3c(s2)CN(C)CC3)[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1	34689260	ZNORATXAANZCLG-YLJYHZDGSA-N	545.065	3.025	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)nc(-c3ccccc3)n2)CC1	49694487	VYSQDFGHAWNUBC-MHZLTWQESA-N	677.803	3.027	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC	82236957	MOGBAMVRAHHUFY-FGZHOGPDSA-N	525.115	3.109	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@@H](NC[C@@](O)(Cn4cncn4)c4ccc(F)c(F)c4)C3)c(F)cc2c1=O	84711744	NDRRMCHQANHOKM-WVDZOPJMSA-N	603.001	3.453	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)OCC34CCC(COC(=O)N5CCN(C(=O)NCc6ccc(NC(=N)N)cc6)CC5)(CC3)CC4)CC2)cc1	95614530	XLCNADMNCIGXSS-UHFFFAOYSA-N	774.928	3.266	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@@H]1CN(C)Cc1ccncc1	95837924	AIDNMMLWUKBAII-SFYKDHMMSA-N	544.699	3.296	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O	95853767	DVROWRXPELZBKK-VHSZZVNMSA-N	510.679	3.319	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O2	95861012	ZINXVNZVRYRPDH-DMPWYTOCSA-N	530.626	3.205	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3c(F)ccc(F)c3F)CC2)C1	118800985	ZTIHJYLZSFDTNN-UHFFFAOYSA-N	520.519	3.468	0	1	KGAF	
CO[C@@]12O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N1[C@@H](CC(C)C)C(=O)N1CCC[C@H]12	136763778	IBKONBFVCDMGDA-BRMNWJGKSA-N	589.737	3.084	0	1	KGAF	
CCn1cc([C@]2(c3nn(C)c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1	138848076	RETOYYSEVCBIRN-ZBLYBZFDSA-N	525.548	3.174	0	1	KGAF	
Nc1nccn2c([C@@H]3CC[C@H]4CN(CC(=O)O)CC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	145390749	PWFPFIZORJMGLA-QUCCMNQESA-N	608.581	3.119	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC2(CC1)C(=O)N(CC(N)=O)CN2c1ccccc1)[C@@H](C)CC	150532583	BAFWJVCGZWWIIE-MKLHJTBASA-N	896.059	3.500	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1	150550367	DYVVNTASPJCVQR-MDUNCXBVSA-N	931.193	3.312	0	1	KGAF	
COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2n2cc(Cn3cc(I)c(=O)[nH]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1	195508232	NKMNFFRSQATFHI-DCMFLLSESA-N	815.625	3.486	0	1	KGAF	
CC/C(O)=C1/C(=O)O[C@@H](c2ccoc2)[C@@]2(C)[C@@H]1[C@]13O[C@@]4(C)O[C@]56C[C@](C)([C@H](CC(=O)OC)[C@]5(C)[C@@]1(O4)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(=O)C(C)C)[C@@]6(O)[C@H]3OC(C)=O	255267005	SQOQPYMECDYHFH-RQUZKMLGSA-N	844.860	3.420	0	1	KGAF	
CO[C@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C2CC2)CC[C@H]1N	261179377	VRZLMIQDXYQFMM-WBVHZDCISA-N	503.579	3.397	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O	299870530	WINHJGSRODWHJI-SWUTUFPFSA-N	735.971	3.323	0	1	KGAF	
CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	299887357	YSLXPJJGTILRKG-ACIOBRDBSA-N	512.651	3.432	0	1	KGAF	
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C[C@@H]1N[C@H]([C@@H]2CC[C@@H]3CC[C@H](CO)CC[C@](O)(CC(=O)O)CN[C@]4(C)C[C@H](Cc5cccc(c5)C[C@@H]3C2)N[C@@H](N)C4)CC[C@H]1O	2356822905	GGVOEYPDMLOBHT-LZMKWRGMSA-N	628.899	3.079	0	1	KGAF	
C[C@H](C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CCOS(=O)(=O)O	2356833860	KKOSQHIIKZYZAN-YZMVZHGZSA-N	530.724	3.101	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c([C@H](C3=CCNC(N)=C3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C	2356859796	TYORXQDFPGTLEJ-DFZDUAMZSA-N	618.683	3.477	0	1	KGAF	
CC/C=C/C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@H]1C(N)=O	13478858	PESOGPXMHFMZEG-QXGBKOLBSA-N	510.978	3.273	0	3	KGAF	
O=c1nc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2n(Cc3ccc(OC(F)(F)F)cc3)[nH]nc1-2	104392705	ZJOWILHUVMHAAH-UHFFFAOYSA-N	552.510	3.121	0	3	KGAF	
CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	768193	BZHCNSIZUAGAHI-SANMLTNESA-N	552.647	3.387	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccncc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)CO[C@H]2C=CC=C[C@@H]21	26576645	CDEJVEYZGPBEOK-QZSYNVIHSA-N	723.793	3.103	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	26720960	XURITBXAMROFKI-CEVLXHJCSA-N	608.736	3.233	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(C)C)C(=O)N[C@H]1CCO[C@@H]1O	28571052	NTZYOTXUVHBKSM-DUOFBPECSA-N	570.712	3.169	0	1	KGAF	
CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2	28876946	WXRMLCDKRVPEAW-HHHXNRCGSA-N	574.608	3.087	0	1	KGAF	
CCOC(=O)COP(=O)(CN[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1)OCC(=O)OCC	29334617	DMXGUMUHUJRSBP-NRFANRHFSA-N	531.506	3.050	0	1	KGAF	
CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)OCC	29567759	JCVOQMKUHSUGEJ-WUMKDDEVSA-N	526.630	3.063	0	1	KGAF	
CC[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	36190884	WMHWGMQPNICOEQ-UZINISAASA-N	599.773	3.160	0	1	KGAF	
COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NCCc2ccccc2)n1	45386288	MRROOQBFJONEPL-UHFFFAOYSA-N	502.619	3.494	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82208206	NYUYPPYQCBDJSL-VDVKDMFPSA-N	517.667	3.002	0	1	KGAF	
CC(C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236496	XDHYUHCEHWBPRJ-PUUVEUEGSA-N	518.658	3.432	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NC[C@H](O)c1cc(Br)c(O)c(Br)c1)=NO2	85830861	CEOWCDRCPWSIPW-ULFGMLNVSA-N	675.950	3.488	0	1	KGAF	
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O[C@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C(=O)O)C[C@@H]1O	85939775	JAJHTUPNVRLALX-RPSPVHHHSA-N	650.850	3.001	0	1	KGAF	in-man
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@@]321	86046099	ZIKZPLSIAVHITA-YXRMMRRESA-N	532.586	3.210	0	1	KGAF	in-man
CC[C@@H](C)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95542533	IKTWAJYRQBBRIB-BFKYMGGRSA-N	762.953	3.097	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95775423	WRYDICZJHGTFEJ-MVYHEMRASA-N	569.659	3.258	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3c(NS(=O)(=O)c4c(C)noc4C)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95854624	DBERZYQVMNZHOS-DGUDUIIESA-N	586.711	3.453	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O	96085383	ZXPWAGZHBVVLJM-PPLXTMPISA-N	880.100	3.084	0	1	KGAF	in-vitro
CCOc1c(C(=O)N2CCOCC2)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1N1CCOCC1	118178633	OXJLKGYGSDOIIU-UHFFFAOYSA-N	532.601	3.495	0	1	KGAF	
COc1ccc(C(=O)O[C@H]2C[C@]34CCN(C)[C@@]35C[C@H](O[C@@]5(OC)[C@H]2OC)c2cc3c(cc24)OCO3)cc1OC	238748875	AJBWBBGCFSWKKH-HWWXLZSCSA-N	539.581	3.207	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	261105809	HKPDMGNOFMSZFO-JOVOBCJISA-N	776.980	3.439	0	1	KGAF	
C/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1CC=C(C)C(=O)O[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1	299815543	GNRFSBPOFSPDNV-VKPCOCFCSA-N	826.045	3.238	0	1	KGAF	
COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC	299884734	UJGHONPNCCFFAN-PMYHVQSLSA-N	512.563	3.190	0	1	KGAF	
CCS(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1	586943057	NJDASOSVWMJRRI-UHFFFAOYSA-N	551.282	3.403	0	1	KGAF	
CN(C)/C=C\[C@]1(c2cc(Cl)cc(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286625	RUJNUJQOVJYEOE-UQDNIDIQSA-N	660.503	3.174	0	1	KGAF	
CC(C)(C)C(=O)Nc1ncccc1[C@]1(c2cc(F)cc(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293888	KQJQSAMXUHVDSQ-PVUKYBETSA-N	734.705	3.498	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccccc1[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587303107	RGIZOUGOMNJXLH-UKVIEMAISA-N	717.768	3.365	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1	587494050	VYZIUOJMQPTVRK-AHWVRZQESA-N	507.568	3.242	0	1	KGAF	
CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587605473	CUTIABJQQAVAAH-LSYYVWMOSA-N	553.589	3.223	0	1	KGAF	
Nc1ncc([C@@H]2CCC(=O)NC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1	1772649367	LBDAKVXMQNFHJE-ZUOKHONESA-N	593.372	3.066	0	1	KGAF	
COc1cnc(O[C@@H]2C[C@@H](C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2)c2cc(Cl)ccc12	1857636660	LWFUGISMHDAPGJ-HFRGRHLUSA-N	722.261	3.442	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COCC[C@@H]6[C@@H]5C)CO4)[C@@H](O)[C@H]3O)c2c1O	2356380096	REKDQMQQTXTTJJ-DMZIFWGYSA-N	680.747	3.029	0	1	KGAF	
CCC(=O)O[C@@H]1[C@]23O[C@@]4(C)O[C@@]2(CC[C@]2(C)C3=CC(=O)O[C@@H]2c2ccoc2)[C@]23COC(=O)C[C@@H]2[C@@]2(C)C[C@@]3(O4)[C@@]1(OC(C)=O)[C@@H]2OC(C)=O	2356695049	QZUIJRKASIZSMV-SJWXWEDOSA-N	682.675	3.113	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NCCc3ccccn3)c(=O)cc1[C@@H](NC(C)=O)CC2	2356761114	KAZFKDBYWYUWBT-KOSHJBKYSA-N	560.651	3.417	0	1	KGAF	
CO[P@@](=O)(O)O[C@H]1[C@H]2O[C@H]([C@@H](C)C(C)C)C[C@@H](C)[C@H]2[C@@]2(C)CC[C@H]3[C@@H]([C@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]12	2356781538	BIUDJYFTJQRTNI-MMYKYRFASA-N	654.756	3.183	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H](C(=O)OC)[C@@H]3C(=O)O[C@H](O)[C@@]32[C@H]1OC(C)=O	2356801369	QOBSQICJJDKWRQ-XGTCPRSSSA-N	508.608	3.153	0	1	KGAF	
C[C@H](CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356810087	AWEROTVTOHXZSU-XPYZTFRRSA-N	549.753	3.411	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O)[C@@H](CC(=O)O)CC1=CCNC(N)=C1	2356837951	LORZHRUXVRUJCW-YKUHLWEKSA-N	641.762	3.496	0	1	KGAF	
COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccc(OC)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	64734945	GZAFNNBLQBKNGY-ZQPSKXNCSA-N	570.646	3.087	0	3	KGAF	
COc1cc([C@H]2c3cc4c(cc3[C@@H](NCCN3CCCCC3)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	22039898	BVESBBFTRAGARG-UAZYKBCHSA-N	510.587	3.189	0	1	KGAF	
COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCC(=O)O)c2)cc1	26272874	GUYZWSHWBLUIHH-GDLZYMKVSA-N	550.516	3.303	0	1	KGAF	
CCO/C(O)=C1\C(COCCNC(=O)c2cnccn2)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	27655651	DOTULODTFXSKRL-MUTZGBHFSA-N	514.966	3.368	0	1	KGAF	
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C	28007786	CTXABLDXCRFKKK-HKQJZWTQSA-N	540.790	3.148	0	1	KGAF	
CC[C@@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C	33831218	ULQXKOIGVXLOOC-YPPBLNFMSA-N	500.684	3.183	0	1	KGAF	in-man
CC[C@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)NCCCc1ccccc1	34802578	DYQLFOSXHUWNAY-VITPZRMMSA-N	649.877	3.067	0	1	KGAF	
O=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)c1	49762877	NXCMKECHBLCASW-UHFFFAOYSA-N	632.660	3.368	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@H](C)O3)cc1	95736613	HRANYFDCXZEPRE-AOHZZOSCSA-N	721.899	3.346	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95753543	SFUGSXPFEQWGAS-XDAUYTPDSA-N	721.899	3.346	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95834886	ZIJFJOAGUVTJFO-PMAPCBKXSA-N	500.640	3.229	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95846732	DCIKUPGCQMUSCO-LLJLJFOGSA-N	555.632	3.329	0	1	KGAF	
COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95892814	QTFAPORQFWHYLC-ZAAXVRCTSA-N	508.980	3.085	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)Cc3ccccc3OC)C2)c1	104608248	OJFGDIWSBGVOAC-QKDODKLFSA-N	518.610	3.282	0	1	KGAF	
CCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)c1OCC	118161418	QZMMUNBBWMLMSJ-UHFFFAOYSA-N	605.696	3.491	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O	118528003	VNNVSLCPXHGTNE-HXOBKFHXSA-N	535.066	3.422	0	1	KGAF	
CCC[C@]1(O)Cc2cc3c(c(O)c2C(=O)O1)-c1cc2c(c(O)c1CC3)C(=O)c1c(O)cc(O)cc1[C@]2(C)O	137011079	MDVONGOSXRDZGL-URLMMPGGSA-N	518.518	3.276	0	1	KGAF	
CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CN(S(=O)(=O)c1ccc(C)cc1)c1ccccc1-2	137400437	FXNMFXLWNMGVAQ-UHFFFAOYSA-N	552.634	3.381	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)C(=O)OCC	142973546	QEWGTHVMSDULHL-UHFFFAOYSA-N	546.353	3.458	0	1	KGAF	
Cc1cc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)ccc5c4=O)c3CO)cc2C(N)=O)nn1C	143563355	WMGRWDOZGRZYCB-UHFFFAOYSA-N	526.601	3.246	0	1	KGAF	
O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1	150592903	QHONPTNICAWMCV-DCEHSROZSA-N	639.796	3.117	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	203449459	NZSLQDJARYZBJR-RHHVTPEMSA-N	500.684	3.183	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@H]4C	255195131	ANYZXYOBJYZEGI-ULMNFPFNSA-N	851.855	3.213	0	1	KGAF	
CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCC2)CO1	299847052	FLHGIJRQPRTNMH-XSPZFIGHSA-N	504.624	3.250	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	299886193	WTZSNXJTILQGJJ-GOBOWQCMSA-N	730.973	3.134	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3cn[nH]c3cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204755	SQWQTQKKIWEFKN-UFHLPQEXSA-N	571.638	3.461	0	1	KGAF	
S=C1N[C@@H]2C(I)=C(I)C(I)=C(I)[C@@H]2N1	653730551	RMEHODIGBABBTK-OLQVQODUSA-N	655.806	3.378	0	1	KGAF	
COc1cc2c(cc1OC)C1(CCN(CCN3CCOCC3)CC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963728610	HARYOHAYNCACFI-UHFFFAOYSA-N	546.668	3.076	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(Br)(Br)[C@@H]1O)Oc1ccccc1	1857761112	IOLHQYJURALEHX-BMLXFHMGSA-N	678.275	3.286	0	1	KGAF	
COCC=Cc1cc(OC)c2c(c1)[C@@H](CO[C@H]1O[C@H](COC(=O)C=Cc3ccc(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](c1ccc(O)c(OC)c1)O2	2356333404	QZWNUNCNLGNDHG-TXWVBFFYSA-N	710.729	3.081	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@]1(C(=O)O)C=C1C[C@H](CO)C[C@@H]3C[C@H]4Cc5cccc(O)c5[C@@]5(CCCC[C@H]45)[C@@]132	2356380643	MQPLRXIQSZHACS-ZKGBDYDISA-N	934.008	3.232	0	1	KGAF	
CC(=O)CCC[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CC1=O	2356422881	WTOZOMIUDQALQU-HZFROZOLSA-N	512.596	3.068	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	70462932	KAIFSXNQEUFTRX-CUAXAMRHSA-N	615.709	3.485	0	3	KGAF	
COC(=O)[C@@]12C[C@@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2	95598703	DLNZVHQOHFCYTI-JPZYQRIQSA-N	565.667	3.098	0	3	KGAF	
CCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1	34801574	BPRFXQUBSPXGEH-QHCPKHFHSA-N	529.615	3.333	0	1	KGAF	
N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2cccc(-c3ccccc3)c2)C(=O)N2CCC(CCN)CC2)c1	40873637	XIBQTLNUGOHWIX-HHHXNRCGSA-N	533.698	3.115	0	1	KGAF	
C=COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OCc1ccccc1	43077204	YBKQKCPJYVFHAG-SDHOMARFSA-N	574.719	3.192	0	1	KGAF	
COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2c2ccc(CO)cc2)c1O	43121592	PVLCYETZWWPUKN-JZILDOMLSA-N	536.592	3.417	0	1	KGAF	
N=C(N)NCCCCN(CC(N)=O)C(=O)C[C@@H]1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCc1ccc(Cl)cc1Cl	82140684	PXPMBLKAKLPHDN-XMMPIXPASA-N	687.456	3.092	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95536608	YFWWSZURMBTMQS-ZYADHFCISA-N	825.964	3.180	0	1	KGAF	
COc1cccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1	95699682	UASLWQYOELVMOC-CUVVAGTFSA-N	564.726	3.352	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@H]1CN(C)S(C)(=O)=O	95846612	JCPCFJDTVBCPKG-BSRJHKFKSA-N	572.709	3.174	0	1	KGAF	
O=C(Cc1ccccc1)NC1CCN(c2ccc(CCNC[C@@H](O)c3ccc(O)c(CO)c3)cc2)CC1	169351217	MWHVENCCJCTGNP-GDLZYMKVSA-N	503.643	3.078	0	1	KGAF	
CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)OCc3ccccc3)[C@@H]3[C@@H](C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]1OC[C@]13OC(C)=O	169352024	OFWACGBQPJTWDP-OFKHCJIDSA-N	823.889	3.368	0	1	KGAF	
CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O	169369978	TVUQUDJOLFMOKT-YFHSEXMOSA-N	534.701	3.379	0	1	KGAF	
C/C=C/[C@@H](NC(=O)OC(C)(C)C)[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	169371291	VARMQVXHTWHHLL-UQFZZLFOSA-N	819.942	3.300	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](n1c(O)c(CN)[nH]c1=O)C2	169714321	MHLVIELKSGRWTD-JTPXSGRQSA-N	514.692	3.018	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C=CC2=C3CC(=O)O[C@H](C4=CC(=O)O[C@H]4O)[C@@]3(C)CC[C@H]2[C@@]2(C)C(=O)C[C@]1(C)[C@H]2CC(=O)OC	238789227	NVRUGCDITIZAAF-IAUGHQQGSA-N	582.646	3.429	0	1	KGAF	
CCO/C(O)=C1\C(COCCNC2=N[S@@](=O)N=C2OC)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl	299810013	CNOZYSITPNWJET-KLRJVSBQSA-N	573.455	3.427	0	1	KGAF	
O=P(O)(O)C(CCc1c([C@@H]2Nc3ccccc3[C@H]2CCC(P(=O)(O)O)P(=O)(O)O)[nH]c2ccccc12)P(=O)(O)O	473136437	RLCHHNQETDQXMK-QVKFZJNVSA-N	638.380	3.494	0	1	KGAF	
C[C@]1(c2ccccc2-c2ccc(F)c(C(=O)O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290243	IKNVPICARPRZCK-KQIFFABSSA-N	674.630	3.316	0	1	KGAF	
CC(=O)O[C@@H]1/C=C/[C@@](C)(O)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[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	587309285	QMUZMOJLBKAQNQ-AGJCGKEZSA-N	924.009	3.140	0	1	KGAF	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	587585965	ADFMHIKLBPSQST-ATIYNZHBSA-N	542.548	3.382	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	587839321	GKAWGHDXZJZVID-MCMMXHMISA-N	508.413	3.493	0	1	KGAF	
CN1CCN(c2ccc(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)c2cnc(O)cc2C(F)(F)F)CC1	653853407	YKVQAEICJDUVNC-UHFFFAOYSA-N	559.593	3.006	0	1	KGAF	
Cc1nnc(C)n1N1C(=O)[C@@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)[C@H]2CCCC=C21	962928289	XIQCARZHQJVJEV-JEYPMZLKSA-N	501.543	3.049	0	1	KGAF	
CC(C)(C)OC(=O)NCC(=O)N1CCC(CC[C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)CC1	963702409	JJDOQFJWYALRDD-KCHLEUMXSA-N	608.736	3.385	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O)[C@@H]1[C@@H](C(=O)O)C=C[C@@H]1c1cc[nH]c(=N)c1	2356413411	BHUAIYNWEDYERH-XAWCORBRSA-N	736.863	3.462	0	1	KGAF	
COc1cc(C[C@H](OC(=O)C=Cc2cc(O)c3c(c2)[C@@H](C(=O)O)[C@@H](c2ccc(O)c(OC)c2)O3)C(=O)O)ccc1O	2356516448	YCXKATJNRMBGED-SKBVVQJISA-N	566.515	3.375	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2cccc(c2)C=CNC1=O	2356520052	YENVVOWZQKINMZ-HEQNNBFXSA-N	557.695	3.321	0	1	KGAF	
CCOC(=O)C1=CC(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCNCC2)O3)O1	2356870534	XSLCWRWLPJISSL-DRNDJFPVSA-N	612.723	3.293	0	1	KGAF	
CSCC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	72101853	ORUXVPGCSZCDTB-NRFANRHFSA-N	507.620	3.208	0	3	KGAF	
O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccc(O)cc1	787332	ZNAKLLWJNPDROK-IZLXSDGUSA-N	577.081	3.111	0	1	KGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1	4381479	BQMAFMWHVIIXHX-QKDODKLFSA-N	502.611	3.144	0	1	KGAF	
COc1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)cc1	15970294	HDXGXPZKHKFKEG-MFTACUCHSA-N	508.578	3.468	0	1	KGAF	biogenic
N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2CCc2ccccc2)C(=O)c2nccs2)C1	26499809	LAERJHXEXPFRGS-AWCRTANDSA-N	657.841	3.111	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC2COCOC2)cc1	27200097	YBUBRRDUMPBNFD-VWLOTQADSA-N	576.712	3.291	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCCN1CCOCC1	27312627	SZLVDTMOAAYYMF-UHFFFAOYSA-N	665.755	3.459	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)O)CC(F)F	27749740	DZERJEVGAUXAKW-ONZODILHSA-N	513.582	3.473	0	1	KGAF	
Cc1cc(C(=O)NC[C@H]2CN(c3cc(F)c4c(c3)CCCc3c(-c5cc(C)n(C)n5)n[nH]c3-4)C(=O)O2)nn1C	28949335	NOCTYJMPPGKVKN-SFHVURJKSA-N	532.580	3.211	0	1	KGAF	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	66124029	UHYAVUSNKRTTSS-GFPOGIEWSA-N	570.623	3.408	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C	82165388	MNZOJKXRBUDYFO-AKIFATBCSA-N	518.724	3.071	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82165543	RDXYNKMGNLCCPV-ZNXSLFQVSA-N	510.679	3.286	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95699987	MYPQCVXZDQHXKL-GNMOFYLKSA-N	574.721	3.452	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95700499	PCSGEWQZRDBLKC-OSOCVKALSA-N	598.697	3.130	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95823480	ZMMDKPDQHKDHMZ-RLCGNTSFSA-N	649.763	3.105	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95853087	QLQVUMCVDZIASW-SYZUXVNWSA-N	631.773	3.345	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)OCc2cn(nn2)CCCC1=O	95857460	XVJRXGRWNAMAGP-OHUGHZGNSA-N	508.623	3.120	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@@H]21	95892720	KUAQBUHJEIVZQC-OPHFCASCSA-N	521.618	3.196	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)[C@H](C)N	137856900	PPYSXGBNOGMWKR-LBPRGKRZSA-N	517.359	3.242	0	1	KGAF	
COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2c(C)noc2C)c1	138132099	CRNCXDYHOGTLFU-UHFFFAOYSA-N	531.616	3.375	0	1	KGAF	
CN(C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1	166457109	PFBZYKCFFFLBMR-VNYZRWNHSA-N	533.677	3.150	0	1	KGAF	
CCC/C=C\c1ccc(CN2[C@@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1	169298712	ZASHOVILKZFCPN-SJOJWXDJSA-N	545.706	3.053	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)[C@H]3[C@@H](c4ccccc4)[C@H](C(=O)O[C@@H]4C[C@H]5C[C@@H](OC(=O)/C=C/C(=O)O)C[C@@H]4N5C)[C@]3(C)C(=O)O[C@@H]3C[C@H]4C[C@@H](O)C[C@@H]3N4C)C[C@@H]1N2C	255202091	CHURCWMKAREFCE-UFVWZRBMSA-N	876.013	3.149	0	1	KGAF	
C[C@@H]1O[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[C@H](O)[C@H]1O[C@H]1C[C@H](O)[C@@H](O[C@@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@H](C)O1	255274938	WDJUZGPOPHTGOT-KVMBXDEUSA-N	764.950	3.247	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O	257797397	ZSGIZQTTWRMUOQ-DZARNMHUSA-N	795.020	3.135	0	1	KGAF	endogenous,in-man
NC(=O)n1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4nccs4)CC3)C2)c2cc(C(F)(F)F)ccc21	261150467	OUBSBSYAMLKCPV-AKAXFMLLSA-N	521.569	3.377	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC	299875012	CHZZXOIXXDTNHL-PDIWNELESA-N	507.075	3.402	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc1	586933879	YMGVFRGYQGMUAD-UHFFFAOYSA-N	505.556	3.009	0	1	KGAF	
Cc1cc2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c(C)n1	586936939	OUZLUKVPUGMREW-LJQANCHMSA-N	508.652	3.077	0	1	KGAF	
O=C(c1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1)N1CCN(CCO)CC1	587184007	NIJXEZZSGXEKAJ-QPJJXVBHSA-N	502.356	3.088	0	1	KGAF	
Cc1ccc(-n2cccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cl	587286847	UVNAABSMOUVXLC-PUJFXAHDSA-N	636.053	3.390	0	1	KGAF	
CCc1cc(=O)oc2cc(C)cc(O[C@@H](C)[C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12	587316824	SNNFTCGAKCNHBY-FAWIFDARSA-N	690.698	3.099	0	1	KGAF	
O=C1c2ccc(O)cc2O[C@@]2(C(c3ccc(O)cc3)=COc3c2ccc(O)c3[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1c1ccc(F)cc1	587360739	PJHLBVGKZRDOFY-CVEOMBAJSA-N	644.604	3.145	0	1	KGAF	
CCN1C=C(C(=O)NCCC(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3	587769820	ORHOKFLSJQWPQC-YMXBGEKHSA-N	546.393	3.409	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1nc(C(=O)O)cc(C(=O)O)c1-c1[nH]c(C(=O)O)cc12	587806808	VVCKXGYBGSSQLI-GZADNHSOSA-N	544.289	3.047	0	1	KGAF	
COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCC2)C2CCCCC2)cc(OC)c1OC	653728707	QYIQMCSOYMPBJQ-REWPJTCUSA-N	515.651	3.282	0	1	KGAF	
CCOC(=O)[C@@H](Sc1nnc(-c2c(C)nc3ccccn23)o1)[C@@]1(C)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961779139	AUPFDLXELUKTIM-RNAFGLKKSA-N	711.801	3.324	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12C=COc1cc(Cl)ccc12	961957135	ZPVLHWVCBBNKLZ-QEMZJVQQSA-N	531.996	3.181	0	1	KGAF	
COC(=O)[C@]1(CC(=O)c2ccc3c(c2)OCCO3)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962920117	CWPJYXHMGPMCMU-RBISFHTESA-N	519.506	3.196	0	1	KGAF	
COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CNC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1	1857540453	KWYVWPURLASZOP-MYKRZTLLSA-N	783.151	3.082	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2C=CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1857627893	NTJPDCDVACGKEF-AQHOXQCLSA-N	546.712	3.369	0	1	KGAF	
C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3OC)n2)c1	1857654005	FOHMSRQIKUEZRX-UHFFFAOYSA-N	517.546	3.470	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@]1(O)[C@@H]1O[C@@]4(C(C)C)O[C@@]15C1=CC(=O)O[C@H](c6ccoc6)[C@]1(C)[C@H](OC(C)=O)C[C@]5(O4)[C@]3(C)[C@@H]2CC(=O)OC	2356340325	MAALFCWFHOASHB-WCTWQDKTSA-N	726.772	3.342	0	1	KGAF	
C[C@]1(CO)C[C@@H]2C[C@H](CCO)C[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5[C@H](CCCN)c5cnc[nH]5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]2(C)[C@]13C	2356435034	OVMVAQQLZBPRJV-FTOGDTPOSA-N	955.244	3.224	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H]([C@H](Cc1ccccc1)C[C@@H]2C)[C@]31CN(C(=N)NC)C=C[C@H]1CNC	2356440364	ZCLYZVBOVHZNKP-BCMMKAQISA-N	536.717	3.249	0	1	KGAF	
Cc1cccc2c1[C@]1([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccccc34)C[C@@H]3C(=O)N[C@H](Cc4ccccc4)C(=O)N3[C@@H]1N2	2356461990	BBOVGJPWQAJNJG-VTBNKHJKSA-N	678.793	3.358	0	1	KGAF	
CC(C)=C[C@@H](O)C[C@H](C)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(CO)CC[C@@]12C	2356472398	WCKZLYQEEPCCGL-VHMDBCSXSA-N	636.867	3.073	0	1	KGAF	
CCCC(=O)O[C@@H]1C=C[C@@]2(C)[C@H]([C@@H]1C)[C@@H](OC(C)=O)[C@]1(O)[C@H](C=C(C)CC[C@H]2OC(C)=O)OC(=O)[C@@H]1C	2356525550	SBIJGYIQYCQWIF-KEGRKQCZSA-N	520.619	3.423	0	1	KGAF	
CC1(C)OC[C@]2(C[C@@]34CC[C@@]5(C)[C@@](C)(CCC[C@@]5(C)C(=O)O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@]3(C)CC[C@@H]2C4)O1	2356559417	AWNLUXIFPWBQFQ-ZNCDWVMPSA-N	566.732	3.044	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)C=C(C)[C@H](OC(=O)C(C)C)[C@@H]2[C@H](OC(C)=O)[C@H](C)C[C@]2(O)C(=O)[C@H](C)C=CC1(C)C	2356822860	GGKQJKPLGLUFPB-IKNUZBHJSA-N	564.672	3.484	0	1	KGAF	
C[C@@H](CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356828455	IGVZUMPVFZKTRH-IJPYLBANSA-N	548.769	3.226	0	1	KGAF	
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	2356832906	JXCDWBSOTYSNDX-UQSRIYJISA-N	705.713	3.097	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)C(F)(F)F)C(C)C	13739992	MVLNSZDNXAOLPJ-KSZLIROESA-N	519.511	3.340	0	1	KGAF	
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O	14976270	GRMCSCYPDCPNRA-SMIHKQSGSA-N	502.548	3.436	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@@H]2C[C@H]1C(=O)NC(C)(C)C)C(C)C	26375475	YDVBUHNKHQLBCZ-NUFRCSJQSA-N	542.765	3.031	0	1	KGAF	
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)c3ccccc3)CCOC2)C(=O)O)cc1	27989020	OPJBDVVJACDHPY-DWACAAAGSA-N	539.606	3.116	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CCCCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)C(=O)N1)C(=O)NCc1ccncc1	28564833	YXZLNUCZHUWHSH-BSWWUHMMSA-N	674.884	3.051	0	1	KGAF	
CNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccccc2C(=O)Nc2cccc(C(N)=O)c2)c(C(=O)O)c1	28642000	RQBPGMNWMIPESV-DEOSSOPVSA-N	530.581	3.294	0	1	KGAF	
C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3cc(Cl)cc(Cl)c3)O2)O[C@H]1n1cnc2c(N)ncnc21	28710204	NJQKKVUCXOUIPG-ATZLKTJFSA-N	546.304	3.028	0	1	KGAF	
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(F)ccc1C(F)(F)F	28766518	AKSXYNUPRMCZRR-UHFFFAOYSA-N	535.832	3.208	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)CCCN(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	29412195	AZZQTOYOOWVPOA-SYFBOLAPSA-N	526.630	3.430	0	1	KGAF	
CC(C)C[C@H](NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C	37868462	GPZZZKGHNBJWKG-PVSGBFIBSA-N	679.686	3.452	0	1	KGAF	
CC[C@H](NC(=O)[C@H](NC)[C@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	58608843	VOOWKQLTXMDXLZ-CNTBMXMRSA-N	642.794	3.364	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	67911266	XRWQBDJPMXRDOQ-VTSVRRRESA-N	534.690	3.254	0	1	KGAF	in-vitro
COP(=O)(OC)O[P@@](=O)(OC)O[P@](=O)(OC)OC[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O	82150065	KZAOMCHSIGBHBC-QYFITURISA-N	596.310	3.099	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C	82165386	MNZOJKXRBUDYFO-YMPZKCBVSA-N	518.724	3.071	0	1	KGAF	
CCCCC[C@H](C[C@@H](OC(=O)[C@H](CNC)NC)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)OC(C)=O	85596787	XWEUPBWNZMMKNL-NRRYGQPISA-N	547.737	3.251	0	1	KGAF	biogenic,in-vitro
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CCN(C(=O)c2ccncc2)CC1	95868539	KUVIWGDWBSXSAM-XMMPIXPASA-N	511.582	3.330	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@H]12	103256446	PCNRNNDDIPEZBV-JQSCXEDISA-N	521.614	3.472	0	1	KGAF	
COc1cc(-c2nc(NCCc3cccc(F)c3)ncc2C(=O)N2CCN(C(C)=O)CC2)cc(OC)c1OC	105171565	VQSVBTQLTYQABK-UHFFFAOYSA-N	537.592	3.267	0	1	KGAF	
C[C@@H]1CC[C@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1	119257487	IDGKMGZVTKHZDA-GOKLTQOOSA-N	559.788	3.479	0	1	KGAF	in-man
NC[C@@]1(F)C[C@@H](C(=O)NCc2c(F)ccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1	148290636	KJDMICLXZUJHMT-MBSDFSHPSA-N	522.915	3.089	0	1	KGAF	
CN(C(=O)[C@H](CCCCNC(=O)/C=C/c1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150572508	PFOLRJQYZKGBLP-ZXLOHXMUSA-N	853.974	3.309	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@](C)(Cc1ccccc1)NC(=O)OC(C)(C)C	169320350	ASEFDWGOBWNUTF-HDFZTPQBSA-N	826.045	3.482	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@@H]1C[C@H]2O	169336132	FIJISNNFRZGICM-LVIBGADNSA-N	805.915	3.076	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@H](C)O)C(=O)N[C@@H](C(N)=O)c1ccccc1	169360072	LJQIDSWXFVNOMW-BLABFFGKSA-N	894.124	3.359	0	1	KGAF	
O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@H]3COc4ccccc4O3)s2)s1)[C@H]1COc2ccccc2O1	169697718	POOBMCCSSJOLFL-WOJBJXKFSA-N	612.715	3.465	0	1	KGAF	
O=C(O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1	201540804	DRNNIJVASSWYII-NWMLYGLHSA-N	530.972	3.322	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)O)cccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O	208230362	RLXORJZNFQJZRM-XOBRGWDASA-N	556.413	3.327	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1	299873749	AGOBZCRAADHIGE-KLDKWKSESA-N	525.115	3.108	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cncc(C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205298	OYZDFGVFUJPQOD-PMOSDDBASA-N	546.628	3.288	0	1	KGAF	
Nc1cc(C(=O)O)ccc1Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	587250404	TUASGWQIUJVQBO-UHFFFAOYSA-N	509.505	3.357	0	1	KGAF	
COc1cccc([C@@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587308149	QJQQEVXNJVNGST-NVGCTPTOSA-N	642.657	3.157	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4cccs4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587316409	FHOUVPSQBKFWMU-ANHZMKNLSA-N	610.662	3.427	0	1	KGAF	
Cc1nc(-c2ccccc2)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587318575	ROJIMCDRVOOLBC-JIDFXKJNSA-N	619.648	3.069	0	1	KGAF	
C=CC1=C(C)/C(=C/C2=C(C=C)[C@H](C)C(=O)N2)N=C1/C=c1\[nH]/c(=C\C2=NC(=O)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C	936069438	XGNGXVWCKBFXIY-QZTFWWIESA-N	582.657	3.111	0	1	KGAF	in-vitro
CCCCCC[C@@H]1C(=O)N(CCc2cnc[nH]2)C=C[C@@]12c1ccccc1C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)N2C(C)=O	961781805	GXPMNCZJIRGDAV-RCFASBGUSA-N	640.785	3.482	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C	962043348	JRPCMSHNHGZXJT-HMVQPWLLSA-N	638.765	3.302	0	1	KGAF	
Cn1c2c(c3ccc(C(=O)Nc4ccccc4)cc31)C(=O)c1ccc(OC[C@@H](O)[C@H](O)CO)cc1C2(C)C	1772623923	GHCAFVOMEFDNRT-JWQCQUIFSA-N	514.578	3.394	0	1	KGAF	
CCS(=O)(=O)c1ccc([C@@H](NC(=O)NC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1	1857555512	LSYMIBYPOVQXMU-MRXNPFEDSA-N	541.470	3.401	0	1	KGAF	
COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(C(=O)c5ccccc5)CC4)C3)cc2c1	1857603822	NOIWTGZCVPPNMX-MHZLTWQESA-N	565.674	3.488	0	1	KGAF	
CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5Cc5cnc[nH]5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]3(C)[C@@]21C	2356359346	JFFAXGHBBKDHRF-FBXRHBCGSA-N	842.084	3.335	0	1	KGAF	
O=C1N[C@H](Cc2cccc(F)c2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]12	2356525353	XPRGXKQMWIQGEU-SXJAIGIASA-N	682.756	3.189	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](C[C@H](C)CC)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O	2356619088	SVBLJQAMQKXPFK-NNZFVVOHSA-N	762.002	3.297	0	1	KGAF	
CC=CC=CC=CC(=O)O[C@@H]1[C@H](N[C@H](CCC(=O)O)C(=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	2356656086	QBDBVPLPOMHRPN-SSLZUSQWSA-N	644.718	3.166	0	1	KGAF	
CC(C)CC(=O)OC[C@]1(O)[C@H](OC(=O)CC(C)C)C=C2C(COC(=O)CC(C)(C)O)=CO[C@@H](OC(=O)CC(C)C)[C@H]21	2356781477	BGMOQLYMKVKEJG-IZRCIOQUSA-N	582.687	3.355	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@H]1[C@@H](C)C=C[C@@H](C)C(C)C	2356825760	HFUCIIVEICGGNB-KXNCCYRDSA-N	522.723	3.060	0	1	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccco3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C	203460299	UZTBTVBENHDLSN-OVDYFNICSA-N	619.715	3.146	0	3	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1	4380633	SCRRWUBPLFOMTR-RELGLDOUSA-N	518.610	3.224	0	1	KGAF	
CC(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O	14944157	FOQPSCIFUCJARS-WZONZLPQSA-N	534.521	3.206	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O	27559188	XPBQTXDXIQQRGI-GCXHJFECSA-N	588.749	3.251	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)c1ccccc1)[C@H](C)O	27708061	CIZNXIPAQXGUOX-AABHTGRESA-N	653.780	3.161	0	1	KGAF	
COc1ccc(/C=C2\CS(=O)(=O)C[C@@H]3C2=NN(CCCN2CCN(C)CC2)[C@@H]3c2ccc(OC)cc2)cc1	29312214	MLDGDOXCZGCODT-RTSKKLKRSA-N	538.714	3.182	0	1	KGAF	
CN1CCN(CC(=O)Nc2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1	38140985	UBWCFTVMEDMMPH-RHGYRFJNSA-N	523.124	3.059	0	1	KGAF	
COc1cc2oc(C)c(C(=O)N3CCOCC3)c2cc1OCc1oc2cc(OC)c(OS(=O)(=O)O)cc2c1C(=O)N1CCOCC1	72106040	CWZJHYDEBWWQCP-UHFFFAOYSA-N	660.654	3.210	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95537883	RWORBJFJIAKQQQ-LWTJXJTDSA-N	841.938	3.400	0	1	KGAF	
CC(C)CC(=O)O[C@H]1/C=C/C=C/C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)CC2CCC1CC2	95540624	QVIUACDGRCSSBR-QXRRKWQVSA-N	794.935	3.182	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95693714	KGYIFIZLZVXLPC-MPCDZSKCSA-N	501.599	3.417	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O	95753077	ODNWKNHKBXENDA-HZTMJRFTSA-N	656.806	3.184	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95848605	NGHZCWRCBPRMGW-ISCCLHIJSA-N	554.688	3.017	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O	95848881	NEJFTABTHXHYFG-IMWIBFENSA-N	593.749	3.090	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95850426	GHSBNWVRWBOOLF-HOIFWPIMSA-N	543.608	3.429	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95852970	OBYISRQTVLJVSP-ISCCLHIJSA-N	551.688	3.457	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)C[C@]3(C)C4=CC[C@]5(C)[C@H]6[C@H](O)C[C@@H](C(C)C)[C@]6(COC(C)=O)CC[C@@]5(C)[C@@H]4[C@@H](O)C[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	96086195	MIOBGTKJTCKTTC-XADNGMGVSA-N	778.977	3.446	0	1	KGAF	in-vitro
CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(Cl)cc3)C[C@H]2C)c(=O)c1=O	101127199	BNARYZLHRCJGBY-OAHLLOKOSA-N	517.413	3.486	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1	104344768	KCXVHTRNJXGBKZ-RRPNLBNLSA-N	550.700	3.494	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCC3CCCCC3)cs2)c1	104959547	PBGYIBPQZOURFY-NRFANRHFSA-N	534.704	3.449	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	150528919	YGRWTFVDMXHDOB-MVTDWJHSSA-N	738.927	3.146	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C(=O)[C@@H](CCCN1CCN(c3ccccc3)CC1)C(=O)N2CCCN(C)C	169319141	WUCDOPSJVNHBEN-RUZDIDTESA-N	505.663	3.345	0	1	KGAF	
COc1ccc(/C=C(C(=O)OC[C@H]2CC[C@](CO)(CCO)[C@@H](O)C2)\C(=C/c2ccc(OC)c(OC)c2)C(=O)OC[C@H]2CC[C@](CO)(CCO)[C@@H](O)C2)cc1	169336085	VTSBTHIWQORHLC-BDTXOSOMSA-N	756.886	3.310	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	169359314	YGRHVRGPDQTMER-WWAUPABOSA-N	803.088	3.071	0	1	KGAF	
CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)C=CC(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	299806223	YAWDIXVIMRZNCX-ZVSKGJCGSA-N	752.851	3.483	0	1	KGAF	
COc1ccc2c(c1OCCCS(=O)(=O)O)C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C	473101955	LEZACTMJHHYDNF-MOPGFXCFSA-N	600.440	3.292	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587202298	CBPOYMIUKCEGRV-BMKGZZOSSA-N	641.729	3.340	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(F)cc(OCc4ccccc4)cc2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290982	ZBBYXPHUUYVSOB-YHVKRWFOSA-N	664.610	3.494	0	1	KGAF	
Cc1cc(CN2CCC[C@@H](C)C2)c(C)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587298859	CSCAMQDXNATFTH-OLHCYGJPSA-N	661.748	3.486	0	1	KGAF	
COc1ccc(C2=C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3c(cc(OC)c(OC)c3OC)O2)cc1OC	587315432	NKMRWTKANQRXTP-QHMRYGJRSA-N	788.755	3.268	0	1	KGAF	
COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)cc1	587534272	YMCKDIDZGUGVGS-ZRTCFFIFSA-N	602.636	3.047	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O	961955922	WWPKOEBRRVQOGV-JLZAPUAOSA-N	606.679	3.044	0	1	KGAF	
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1C(=O)c1ccccc1	963441162	ATFKWVQVRIXLRS-AHKZPQOWSA-N	545.617	3.430	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O	1857628040	ZBSVQPVKCVFMBL-YRVMAPLCSA-N	587.721	3.329	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)[C@H](OC(C)=O)C1=C3[C@H](OC(C)=O)C(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@H]12	2356742223	BWCSGOWTJYZFLM-VNELWWIUSA-N	744.787	3.493	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)[C@H](OC)CNC1=O	2356780685	FYTPTQFRMLVCGF-MMOFTWAFSA-N	566.743	3.096	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2cc[nH]c(=N)c2CC[C@@H](CC2=CN[C](N)C=C2)[C@@]1(C)O3	2356828337	HMRBJWGAXWEHCQ-RLEMOQPXSA-N	613.691	3.405	0	1	KGAF	
COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12	24635225	LOTXYIHNXPXFKM-LBPRGKRZSA-N	516.555	3.381	0	3	KGAF	
O=C(Cn1cc(COc2ccc(-n3cccc3)cc2)nn1)NS(=O)(=O)c1ccccc1C(F)(F)F	61929974	BOXJMQBKHCYQQV-UHFFFAOYSA-N	505.478	3.172	0	3	KGAF	
COc1ccc(CCN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1OC	771302	UMROKPZXISMELL-VWLOTQADSA-N	539.673	3.459	0	1	KGAF	
O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)N1CCOCC1	3989230	GUDCLNZMDLKVIJ-LJAQVGFWSA-N	564.745	3.128	0	1	KGAF	
O=[N+]([O-])C(C=C(n1nnc2ccccc21)n1nnc2ccccc21)=C(n1nnc2ccccc21)n1nnc2ccccc21	5941764	KLKSOLOBRLDNPS-UHFFFAOYSA-N	567.533	3.298	0	1	KGAF	
CN(Cc1cnc2ncncc2n1)c1ccc(C(=O)N[C@@H](CCC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)cc1	28567728	ACNFCSXRDRKYHU-QHCPKHFHSA-N	652.705	3.115	0	1	KGAF	
CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2c1=O	29037339	DLJCOAYSXAVQNE-UHFFFAOYSA-N	500.441	3.050	0	1	KGAF	
CCc1ncc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)s1	33819973	UARGDGCJZKWEOC-UHFFFAOYSA-N	503.584	3.425	0	1	KGAF	
COc1cc(F)c2ncc(Cl)c([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1	34211207	WRZNREGWPSFULC-NRFANRHFSA-N	502.974	3.490	0	1	KGAF	
COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCC(=O)N2C(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)CC1	36248217	OZSPQIYMNXAPKP-AANQFLQQSA-N	510.679	3.058	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(CC(=O)O)c3ccccc23)NC1=O	49813723	SOGXSPMNYVWNRR-FTXZBAAWSA-N	651.805	3.093	0	1	KGAF	
CN(CC(=O)N[C@@H]1CCCCNC1=O)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	82088091	IAISYLPWOGJPRW-CQSZACIVSA-N	506.403	3.236	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2	82166786	IFGFKWRDAQDDPB-VYCLJVNGSA-N	520.674	3.425	0	1	KGAF	
Nc1ncc([C@@H]2c3nc(N)[nH]c3C[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1	85566653	ZPPBXYMLLGMARQ-GXEAXYKVSA-N	699.206	3.021	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C)nn4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	95542938	KKXVBQGXYQZFEG-ZTZGCIAOSA-N	764.018	3.133	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95774494	ZSEYPCRPEDKTKW-RNLGNXJRSA-N	697.902	3.399	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95855461	QYYXGHRGMRCFCC-TZPNTHKFSA-N	538.601	3.148	0	1	KGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1	95886682	NECOSCBZKAAWKZ-PPTZAKONSA-N	550.677	3.358	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626752	TUPLXIFEIOTYNE-LOYHVIPDSA-N	589.689	3.330	0	1	KGAF	
COc1ccc(Nc2nc3cc(C(=O)N[C@@H](CC(C)C)C(N)=O)ccc3n2CCCN2CCOCC2)c(OC)c1	105222599	UYRYIWUYECFIJJ-DEOSSOPVSA-N	552.676	3.149	0	1	KGAF	
Cc1cc(C)cc(S(=O)(=O)N2CCS(=O)(=O)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)c1	114520338	BUOGZYOUILUACF-UHFFFAOYSA-N	514.581	3.237	0	1	KGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(NC(=O)[C@H]4CCCO4)c3)nc2n1	143157398	UPZMSFHGIHRMSL-AXHZCLLHSA-N	518.618	3.260	0	1	KGAF	
O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cc2ccccc2oc1=O	143603559	JQLPPYLZIZNEPT-UHFFFAOYSA-N	517.513	3.285	0	1	KGAF	
COc1c(OC[C@@H](O)CN)cc2oc3cc(OC[C@H](O)CN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	148453927	JYPOXJCPFCGSAM-MOPGFXCFSA-N	556.656	3.075	0	1	KGAF	
COc1ccccc1C[C@H](C)N(C)C(=O)COCCOCC(=O)N(C)[C@@H](C)Cc1ccccc1OC	169335648	MWTICBZRTFNCQB-VXKWHMMOSA-N	500.636	3.216	0	1	KGAF	
CC[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](C)CO2)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621683	YUYQADIFZGIXEP-NYXPVRLJSA-N	738.956	3.170	0	1	KGAF	
COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NCCN(C)C)n1)C(C)(C)CN2	221646802	BKZOKZDNJWKUMZ-UHFFFAOYSA-N	596.758	3.352	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)C=CC[C@@H]([C@H](C)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)CCNC2=O)cc1	253850847	GSEOUHKVJXZNML-DXATXFTESA-N	605.732	3.408	0	1	KGAF	
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	255228620	LTVCFOSNIVVOBK-FFWVNLEMSA-N	618.808	3.042	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	263638298	TVUQUDJOLFMOKT-KUXCXQDQSA-N	534.701	3.379	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C(C)C	299886643	XNEBFGGQFWHURI-TUSQITKMSA-N	500.684	3.447	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NO[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)CC2	473235321	UNALPIXORRQOAB-GSYZXDKRSA-N	719.762	3.053	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1	586935123	FVMLHJQWBMYLEW-NRFANRHFSA-N	613.139	3.480	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc([C@H](N)N=O)cc2[nH]1	587180877	QWILMYUCGIJQRS-IAQYHMDHSA-N	563.137	3.444	0	1	KGAF	
CCn1cc(-c2nn(-c3ccc(F)cc3)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1	587291642	ALBOYJMDBJTOGH-IOIOPVOKSA-N	714.703	3.154	0	1	KGAF	
CCC[C@H](N1CCCC1)[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587301243	GJOFXVQAERGTAV-VGRWIIIWSA-N	647.721	3.056	0	1	KGAF	
Cc1cc(O)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O	587360787	WKDCGNQDOQNEAP-KIOWYSBZSA-N	644.604	3.304	0	1	KGAF	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1	587789659	AHHICUSNVAEMBW-QRQCRPRQSA-N	544.425	3.498	0	1	KGAF	
Cc1c(-n2c(SC[C@@H]3NC(=O)[C@H]4[C@H](C)[C@@H](C)S[C@H]4N3)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C	618012425	GKLNFBSURYFZLD-HLYSLKJXSA-N	562.721	3.035	0	1	KGAF	
COc1cc([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc(I)c1OC(C)=O	963665730	IMYFVMSSKXDITH-SONWIMMPSA-N	630.435	3.347	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C6CCCCC6)[C@H](C[C@H]6[C@@H]([C@H](CC[C@H](N)O)c7cnc[nH]7)NC(=O)[C@H]6CO)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1	2356371276	IOYIYFCQZFWCHB-WALKCGGYSA-N	985.270	3.076	0	1	KGAF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(COC(C)=O)[C@]3(O)[C@@H](OC(C)=O)C[C@]21C)C(C)C	2356508816	RGONEPAIIXLDCY-QLONKXLFSA-N	592.770	3.057	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]2(COC(C)=O)[C@@H]1OC(=O)[C@H](C)CC)[C@@H]3O	2356602504	BLWAQKPMNRLBHN-NWOAMHPYSA-N	622.708	3.353	0	1	KGAF	
CO[C@H](C[C@H](C)[C@H](O)C=CC=CCNC(=O)C(C)(C)[C@H](O)C(C)=CC=CCC=Cc1cnc(C)o1)[C@]1(O)[C@H](C)C(=O)N(C)[C@]12C(=O)O[C@H]2C	2356626003	HJFUGGXMWBXPMX-FKNDPPDCSA-N	683.843	3.430	0	1	KGAF	
C[C@H](CC=CC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@]4(C)C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35CC[C@@]12C	2356646529	FZCCUDGASKJTPZ-FFDQGXGCSA-N	781.037	3.178	0	1	KGAF	
CCC[C@@H]1OC(=O)[C@H](CC)[C@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)[C@H](C(=O)O)[C@@H](O)C=CC=CC=CC=CC=C[C@@H]1C	2356697681	MBANWYVGKOASTB-OVTQYCEMSA-N	622.796	3.362	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C3CCC3)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@H]1O	2356745006	WERKQOIVVJQNCA-LZPXGPARSA-N	743.976	3.061	0	1	KGAF	
C[C@H](CC=Cc1ccccc1)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@H](O)[C@@H]1O)Cc1cc[nH]c1	2356835339	KQZHTPMYDLWGMP-YYPFTNQTSA-N	753.805	3.422	0	1	KGAF	
CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1	760699	IBIKFUMVPPNYMT-BDYUSTAISA-N	551.684	3.437	0	1	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCC(OC)CC2)C(C)C)ccc1OC	14967578	HJUPWBWKFVEKNP-DEKSYSNASA-N	565.796	3.257	0	1	KGAF	
NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(I)cc3)c(Cl)c2)c1N	26731842	LXPXOYNUTGFXLE-UHFFFAOYSA-N	516.126	3.150	0	1	KGAF	
Cc1nccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2csc(N)n2)C(=O)NCCC2CCCCC2)cc1	27215191	SWTLVZWCHAGMRK-VMPREFPWSA-N	637.851	3.087	0	1	KGAF	
CO[C@@H]1[C@@H](OC(=O)c2nc[nH]c2C)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C	29396465	DEYGWLUFPIVBEH-YEBQTPLWSA-N	593.589	3.206	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC[C@H]3CCCNC3)cc(-c3ccccc3)n2)CC1	49757306	QUTLHUVBWMSXQZ-OZXSUGGESA-N	609.724	3.171	0	1	KGAF	
COCCOCO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C	58482467	VEPRTCLPNWCXAQ-JMMXKRHNSA-N	581.710	3.441	0	1	KGAF	
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2C[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1	70455421	QPZQDNWYBDNGET-LBZHENGPSA-N	512.555	3.258	0	1	KGAF	biogenic,in-vitro
COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC	82197651	FFMNNUSJMBTQPG-VWNXMTODSA-N	504.587	3.043	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)c3ccco3)C2)c1	82214030	PWIUFQFWNORTEV-FGZHOGPDSA-N	524.570	3.430	0	1	KGAF	
CC(=O)c1cc(C)ccc1OC[C@@H](O)CN1CCN(C[C@@H](O)COc2ccccc2C(=O)c2ccccc2)CC1	84687832	OWJOVPIFAIJRFW-SXOMAYOGSA-N	546.664	3.226	0	1	KGAF	
COc1cc(/C=C(\C[C@H]2c3cc(CCO)cc4c3C(=C[C@H]2CO)[C@@H](CC(C)C)CC4)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O	85595328	VWRYAUHLDBUNSC-YUUZXJMISA-N	721.844	3.002	0	1	KGAF	biogenic,in-vitro
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)c3ccccc3)C(C)=C1C2(C)C	95541745	PZWMPQLHLZWVMM-DTDCUSOCSA-N	831.912	3.329	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621243	AADNAKCSXYCLGA-VSGBNLITSA-N	591.661	3.441	0	1	KGAF	
O=C1NC(=O)C2(CN(Cc3ccc(-c4noc(COCC5(c6ccc(Cl)cc6)CCC5)n4)cc3)C2)N1	113875819	PNXFPHPTKJLANH-UHFFFAOYSA-N	507.978	3.422	0	1	KGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2C[C@H]4C[C@H]4C2)CC3)cn1	144670247	YFNHCVTWDGPPQJ-LXEIEBNOSA-N	506.672	3.370	0	1	KGAF	
CN1C(=O)CC[C@@H]1[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149145400	ZSHYCOIOBDLTRO-FYINFDKHSA-N	504.557	3.041	0	1	KGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(S(C)(=O)=O)cc2)CC3)cc1	150138191	USIVRDRNFMHQJO-UHFFFAOYSA-N	516.579	3.401	0	1	KGAF	
CO[C@@H]1[C@H]([C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)N(CCc2ccc(Br)cc2)C(=O)Nc2ccc(Cl)cc2)O[C@H]2OC(C)(C)O[C@H]21	150522793	KRARSAHINSIBFN-HKYMOOSYSA-N	711.994	3.274	0	1	KGAF	
COC(=O)/C1=C/[C@@H]2[C@H](C[C@@H](OC(=O)/C=C/c3cn(C)cn3)[C@@]3(C)C=C[C@]1(O)O3)C(C)=C[C@H](OC(C)=O)[C@H]2C(C)C	238774011	DTXPJIMFCRPUBR-IGAMWKKYSA-N	554.640	3.278	0	1	KGAF	
CCCC[C@@H](CCCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@H](O)CCOC[C@@H](O)CO)OC(C)=O	238784316	PCRCNYBALWTCRN-KTVIODHASA-N	550.774	3.383	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3cccnc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@@H]2C=CC=C[C@@H]21	254058082	ZDSLLBLLWIHXNT-KZCDWGMNSA-N	723.793	3.103	0	1	KGAF	
CC(=O)O[C@H]1[C@H](C)O[C@@H](OC[C@]2(C)[C@@H](O)C[C@H](O)[C@]3(C)[C@H]4CC=C5[C@@H]6C[C@](C)(C(=O)O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@@H]23)[C@H](O)[C@@H]1OC(C)=O	255218215	HQBXVJDKSLYLBE-GXCAHPBQSA-N	865.067	3.456	0	1	KGAF	
C=C1C=C[C@H](OC(=O)COC(=O)CC(C)C)[C@@]2(C)[C@@H](OC(C)=O)CCC(=C)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl	299808038	GHIWIJGIRLTZJA-UHSHBBQJSA-N	625.111	3.349	0	1	KGAF	
CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@]2(O)[C@H](OC)CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@]132	299815903	LJUNDBXGQFYTAM-TWCCAREUSA-N	573.429	3.499	0	1	KGAF	
COc1nc(OC)c2c(ccn2CC[C@]2(O)NC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)n1	473154769	LOCPMEXRAAZBCX-MUUNZHRXSA-N	516.554	3.302	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3ccccn3)c(=O)cc1[C@H](NC(C)=O)CC2	504531031	YOAMMYVKYBECLD-GAJHUEQPSA-N	546.624	3.375	0	1	KGAF	biogenic
Ic1ccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1I	587178782	LJCLRHCWYSMIKN-UHFFFAOYSA-N	514.068	3.415	0	1	KGAF	
COc1ccc(CN2C(=O)[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3cc(OC(F)(F)F)ccc32)cc1	587287885	BXMZIPGHZRXGEU-KVKQEMNNSA-N	767.662	3.245	0	1	KGAF	
NCCOCCOCCOCCOCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	653704225	UDJCGMDVNWTYJW-HHHXNRCGSA-N	506.087	3.072	0	1	KGAF	
COc1cccc([C@]2(c3cccnc3)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1	963670211	YLGAHOOTKPFFIC-QYDYLWNGSA-N	523.589	3.496	0	1	KGAF	
NCCOc1cc(C(=O)Nc2cc(OCCN)c3ccccc3n2)cc(C(=O)Nc2cc(OCCN)c3ccccc3n2)c1	1772594274	RWTASYODGGYLFI-UHFFFAOYSA-N	595.660	3.300	0	1	KGAF	
COc1ccc2c(n1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1	1772599990	CNNCIDTWYVJYHT-JOCHJYFZSA-N	505.594	3.233	0	1	KGAF	
CS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CS[C@H]3c3ccccc3)s2)cc1	1911580409	LPAIBQAPVIVAPP-SFHVURJKSA-N	506.656	3.451	0	1	KGAF	
COCc1cc(C[C@@H]2CC[C@@H](O)[C@@H](CN(C(=O)NCc3ccccc3)C(=O)NCc3ccccc3)O2)no1	2356301696	XHCSKLMJHSEKFC-SKBVVQJISA-N	522.602	3.394	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@@]4(C)[C@@H]5[C@H](O)C[C@H](C(C)C)[C@]5(C)CC[C@]4(C)[C@@H]3[C@H](O)C[C@H]2C(C)(C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356474204	IIEZTQGGXCNWOJ-VGXVFZNISA-N	678.904	3.332	0	1	KGAF	
C[C@H](O)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO	2356583176	MCVKSYYBBHNAFN-BYGIELRWSA-N	598.815	3.005	0	1	KGAF	
C[C@@]12C[C@H](OCc3ccccc3)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@](C)([C@H](O)CO)[C@@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(CO)C[C@H](O)[C@]3(C(=O)O)CC[C@]21C	2356681326	QFQAMOQNTNDCSN-GAKSLJPESA-N	772.973	3.169	0	1	KGAF	
C[C@@H](CCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)CC[C@H]1C(C)(C)CCC[C@]12C	2356834848	KFELZEWDYHSLIS-AJLUNMOVSA-N	795.064	3.448	0	1	KGAF	
CC(=O)Nc1ccc(CN(C)c2c(C)nc3ccc(C(=O)N4CCN(C(=O)c5ccco5)CC4)cn23)cc1	61903700	KRZLXGLHHLVDIL-UHFFFAOYSA-N	514.586	3.429	0	3	KGAF	
Cc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)N[C@@H]5CCN(Cc6ccccc6)C5)cs4)CC3)c(C)n2n1	8675930	UBYDKOVBKXBBGQ-JOCHJYFZSA-N	544.685	3.222	0	1	KGAF	
COC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12	13817307	STHSUOBQLNQDON-QFIPXVFZSA-N	514.022	3.458	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1	26400739	NHLAELFPWRAGHL-YTCPBCGMSA-N	724.309	3.186	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	26574271	QHSSQFJZPOJIOL-VFFRCKCKSA-N	559.707	3.459	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@H](Cc2ccccc2)[C@@H]1C(=O)N1CCOCC1	29463397	DDPPBKSFIPPHAN-XPTKUGARSA-N	668.901	3.357	0	1	KGAF	
COc1ccc(N2N=C(S(C)(=O)=O)[C@H]3CCN(c4ccc(C5(CN6CCCC6)CC5)cc4)C(=O)[C@H]32)cc1	40390812	DOZKWGKHXPBOML-DQEYMECFSA-N	522.671	3.422	0	1	KGAF	
COc1ccc(S(=O)(=O)O)cc1[C@]1(C2CCN(Cc3ccc(Br)cc3)CC2)CCC(=O)NC1=O	43172459	OAMHMUWIKBFYCK-XMMPIXPASA-N	551.459	3.291	0	1	KGAF	
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1	44361406	XEKVBUVAQJHPLA-UHFFFAOYSA-N	531.557	3.369	0	1	KGAF	
CCC[C@@H]1O[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](O)[C@H](O)[C@H]1O	72113876	QDCWLRYCHZOJJI-UWIWJUFCSA-N	548.717	3.236	0	1	KGAF	
CCCCC[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H]1C	73170051	JLTRPFNFKJZRBM-BKZRQWESSA-N	598.785	3.225	0	1	KGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	82209016	LPJSVEKCYWVVRT-DMKHAHDWSA-N	531.694	3.393	0	1	KGAF	
O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@@H](O)[C@](CO)(Cc1ccc2ccccc2c1)O3	85593520	ZZGGGLAJBUYNET-MPGAWZFDSA-N	542.540	3.414	0	1	KGAF	biogenic,in-vitro
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)Cc1ccccc1	95601238	CUAGWGKXWFAKJE-FHAGJXEFSA-N	503.603	3.081	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95847871	QVGBRGZSFUIHFN-FIKGOQFSSA-N	530.588	3.166	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95856237	BUMIYGCBXGWVRL-CZBREUMFSA-N	617.746	3.037	0	1	KGAF	
CN(C)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4[C@@H]5CC[C@@H]4COC5)n3)cc2)cc1	101366737	KQTPOBJEQGKVLE-DNQXCXABSA-N	530.633	3.453	0	1	KGAF	
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@@]321	104368149	ZIKZPLSIAVHITA-YXYKFYAHSA-N	532.586	3.210	0	1	KGAF	in-man
CCOP(=O)(OCC)OC[C@H]1O[C@@H](c2ccc(CC)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O	148928531	MJTAAYAQIBXCCE-SEFGFODJSA-N	552.557	3.331	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@@H](C)[C@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C	169332397	JVXQNDJAWJPAFF-PMJZYICDSA-N	504.620	3.157	0	1	KGAF	
CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@@H](O)C[C@@]12C	255193104	AFXRHCWVBQOWMP-ATHGEQGHSA-N	638.883	3.296	0	1	KGAF	
Cc1cc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)no1	299858868	DYNTZUXZTDSIOF-MEKIYTOJSA-N	541.530	3.467	0	1	KGAF	
COc1cc(OC)c2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1	586935257	HAHUOTNQORGZTN-LJQANCHMSA-N	539.662	3.082	0	1	KGAF	
COc1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2n1	587181309	XETVIJFOJNJLGI-SNVBAGLBSA-N	536.111	3.124	0	1	KGAF	
CCC[C@@]1(CCc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310462	HYVHBIQPQAXDPU-ZKMUMBDFSA-N	592.641	3.068	0	1	KGAF	
Cc1ccc([C@]2(c3ccn(S(=O)(=O)c4ccc(C)cc4)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587313676	BYHIQJORKPDRRB-LMXVMZLXSA-N	755.798	3.495	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2csc(-c4ccc(Cl)cc4)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318611	ITVJGCSNBJHYKT-MZDYBEBFSA-N	640.066	3.414	0	1	KGAF	
CN(C)[C@@H]1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1	1772648999	IROVUYKRCNOAAR-MRXNPFEDSA-N	558.977	3.262	0	1	KGAF	
C[C@@H](c1cc2ccccn2c1-c1ccc(=O)n(CCN2CCOCC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21	1857545673	IVSDBHXADQOHFH-IBGZPJMESA-N	595.639	3.338	0	1	KGAF	
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1	1857602337	CFFBEJSVZXPJCV-CTYJAXBYSA-N	774.920	3.010	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	2356285818	QOOMNXCRAXXTJZ-MAAKNYPXSA-N	678.816	3.186	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@@H]3C3=CC[C@@H]5[C@]6(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]6CC[C@]5(C)[C@]3(C)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356423099	NZGKXMFXAUOPFU-QYXCHTFASA-N	778.977	3.436	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)C1	2356458597	OPLOVLRXJSYWJZ-IMVRIGJRSA-N	550.096	3.369	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]([C@@]2(C)CC[C@H](C(C)(C)O)O2)[C@@]2(CO)CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]2(C)[C@H]1OC(C)=O	2356504682	AOEKSLVHJZEURZ-UJDVRUNJSA-N	722.913	3.014	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]2(COC(C)=O)[C@@H]1OC(=O)[C@H](C)CC)[C@H]3O	2356602502	BLWAQKPMNRLBHN-BMZANRMBSA-N	622.708	3.353	0	1	KGAF	
C[C@@]12C[C@H](OCc3ccccc3)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@](C)([C@H](O)CO)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(CO)C[C@H](O)[C@]3(C(=O)O)CC[C@]21C	2356681328	QFQAMOQNTNDCSN-SKPPTUTNSA-N	772.973	3.169	0	1	KGAF	
COC(=O)C[C@]1(OC(=O)[C@@H]2C(OC)=C[C@@]34CCCN3CCc3cc5c(cc3[C@@H]24)OCO5)CCC(C)(C)O1	14422180	KTGKQJVJRAXNGX-CUFBHMEESA-N	513.587	3.441	0	1	KGAF	biogenic
CC(C)[C@@H](NC(=O)C1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O	15954660	ZEUPDQHWXDSIGM-FGZHOGPDSA-N	514.623	3.068	0	1	KGAF	biogenic
CC[C@H](C)CNCCc1c2c(nc3cc4c(cc13)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC	26945464	HCYDKNZCBDCGFI-GUNSETOZSA-N	519.598	3.029	0	1	KGAF	
CC(C)CN([C@H](CO)CCCCNC(=O)CN(c1ccccc1)C(C)C)S(=O)(=O)c1ccc(N)cc1	27435499	RZPKKMODNRQGEI-VWLOTQADSA-N	518.724	3.478	0	1	KGAF	
COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCCS(=O)(=O)C2CCCCC2)c1	28968562	RQDWQQJXHMJFCZ-RRPNLBNLSA-N	516.704	3.401	0	1	KGAF	
O=C(N[C@@H]1c2ccccc2C[C@H]1O)[C@H](C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O)OCc1ccccc1	53684348	AHAVBKNGKPWROK-APXJNFJLSA-N	636.745	3.457	0	1	KGAF	in-vivo
O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCNCCc2ccc(Cl)cc2CN1	64559196	OIYQFNLVHLVBBJ-QHCPKHFHSA-N	543.499	3.015	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82199295	XPXGPGOZDUBXTK-JTHBVZDNSA-N	514.619	3.480	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	82199334	IGPJPSXIWMVZKT-DNQXCXABSA-N	527.618	3.033	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)COc2ccc(C(=O)O)cc21)C(=O)N[C@H](CC1CCCCC1)[C@H](O)CC(=O)NCCCn1ccnc1	95536897	YDUCAOCKDMXEPY-CNMCZIFHSA-N	829.996	3.368	0	1	KGAF	
O[C@](CN1CCN(CCCSc2nnc(-c3ccccc3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F	103237412	HAJGFQWXBKCKHG-AREMUKBSSA-N	541.628	3.294	0	1	KGAF	
CCOCCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	103573616	GMTAZIDCGCRSHZ-GLXJOHRYSA-N	525.646	3.050	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2	104457366	IWAVXPAVOYZRSA-GNSPLJBXSA-N	632.758	3.376	0	1	KGAF	
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(C(C(=O)O)C(=O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O	150345393	FYIJOFSDJMOTGX-SPRVXXEPSA-N	754.837	3.381	0	1	KGAF	in-vitro
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NC1(c2ccccc2)CCN(Cc2ccccc2)CC1	150583618	ZZYCOBUQVCNDGQ-VASCNPOUSA-N	878.084	3.223	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	165629128	HFSJNTOBIJVNPJ-JCYYIGJDSA-N	689.876	3.023	0	1	KGAF	
CO[C@H]1CO[C@H](O[C@H]2C[C@H]3CC(=O)[C@@]4(O)O[C@H](C[C@H]4C)C(C)(C)[C@@H](/C=C/c4ccccc4)OC(=O)C[C@H](O3)[C@@H]2C)[C@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC	169360059	QEMKXZSVWOENLZ-ROAIAPDZSA-N	806.943	3.200	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)N[C@H](C)[C@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(OCc3ncccn3)cc12	210866463	LOJBCJLLPUCZPJ-ABOBMDNISA-N	571.465	3.296	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccc(Cl)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C	211039141	WGBUPYUICPSVDW-FSJXIACGSA-N	506.981	3.431	0	1	KGAF	
COc1cc2c(O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	238770654	FCOQWUOWHWHTJP-UIQUCHBDSA-N	540.521	3.049	0	1	KGAF	
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1O	257394166	CEMJRABGGWOEJQ-QQSZZEFLSA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
CCc1cn2c3c(cc(C(=O)N[C@H](Cc4ccccc4)[C@H](O)CN[C@H](C)CC)cc13)N(C)S(=O)(=O)CC2	299854251	WSZHJFHSCUWOJZ-GJQIQAERSA-N	526.703	3.073	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299879420	KRFNPJQBLUQDOZ-KUXCXQDQSA-N	551.684	3.294	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(N)=O)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586911126	QOTRCSHRHUYPNW-ZIRZICRRSA-N	579.694	3.059	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(-n8cnnn8)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586912808	PHOYHSRIEMEUTN-OYOWHKMBSA-N	636.794	3.444	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(Br)cnc(Cl)c4[nH]3)cccc12	586934064	BULOPWOGGNDIRI-CQSZACIVSA-N	551.854	3.488	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc(CO)ccc4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587140001	CVOCXOTUSIQCKL-UHFFFAOYSA-N	507.547	3.460	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(CO)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204993	MYFGYUOQHPROJM-BTGFUCPRSA-N	561.639	3.077	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(c2cccc(Br)c2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587282310	LUBUOUKPZSLOPL-YHVKRWFOSA-N	785.641	3.457	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@]2(CC1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587301706	JTAFHTQRYRCSSM-COSREGOXSA-N	705.757	3.449	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](COc2cccc4c(O)nccc24)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587303578	UVPXQHDWLUAMBS-YNBILFFASA-N	695.677	3.124	0	1	KGAF	
CC(C)Oc1ccc([C@@H]2CCC[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1	587310087	VZLKEFDLTMHDLV-LSQWDWEJSA-N	634.678	3.390	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccc5c(c4)OCCCO5)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317777	XDPJRRCCRBDTHQ-HLFLDCRVSA-N	670.667	3.466	0	1	KGAF	
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccc3nn[nH]c3c2)CC(=O)N1	618017368	OXMXSFBWSOLPOK-IBGZPJMESA-N	527.025	3.187	0	1	KGAF	
COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(=O)(=O)CCCN(CC(=O)O)CC(=O)O	653727801	GDNKEGLHGCLIOU-UHFFFAOYSA-N	742.848	3.281	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12c1ccccc1C(=O)c1c(C(=O)O)c3ccccn3c12	961789406	SIYWDQSBMUOAQK-VBAJVPKMSA-N	642.668	3.165	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12CC(C)(C)Cc1oc(C)cc12	961946981	DCTWKOUAJKDECB-ZBKIVJSUSA-N	529.637	3.496	0	1	KGAF	
COc1cc(Nc2nc(C3=CCN(S(=O)(=O)c4ccc(C(C)=O)cc4)CC3)nc(N3CCOCC3)n2)cc(OC)c1OC	1772625078	RWJIILMICQKLQR-UHFFFAOYSA-N	610.693	3.158	0	1	KGAF	
C=CC(=O)N1CCC[C@H](Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1	1857605930	WPDQGDJJVZFPTQ-QHCPKHFHSA-N	596.696	3.425	0	1	KGAF	
COc1c2c(cc3c1[C@H](c1ccccc1)[C@@]1(O)C(=O)N4C[C@H](Cc5ccccc5)N(C(C)=O)C[C@@H]4[C@@H]31)OCO2	1911578506	HPVOHQVKBZIFOZ-MPPANQFJSA-N	526.589	3.068	0	1	KGAF	
NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1	1911578552	NGJNMKMKJJDMSK-UHFFFAOYSA-N	541.645	3.064	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3[C@@H](O)C[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@H](C)[C@@H]1O	2356510023	LEORFFVSVUWAEY-VVLRHCRXSA-N	534.690	3.110	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)C(=CC(=O)OC)C[C@H](C)[C@@H]1C)OCO3	2356635328	WZHLOZOCPVZWTE-IMQMDZPZSA-N	514.527	3.113	0	1	KGAF	
CCCC[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(C)C	2356713642	NYXCKHTXGGQENJ-WIPUMUQNSA-N	534.606	3.090	0	1	KGAF	
CC(=O)Nc1ccc(NC(=O)CCNC(=O)[C@H]2Cc3cc(NC(C)=O)ccc3N3C[C@H]4C[C@@H](c5cccc(=O)n5C4)[C@H]23)cc1	2356767126	PWGRUUJIILIZTP-OYJHBXMHSA-N	596.688	3.075	0	1	KGAF	
CC(=C[C@H]1[C@H]2[C@H](C)[C@@H](O)C[C@@H](O)[C@@]2(C)C=C(C)[C@H]1C(C)=CC[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C(=O)O	2356804732	ZKOFNQJFSBAGJP-SMJBXMGDSA-N	566.776	3.446	0	1	KGAF	
C/C=C(\C)C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O	13478813	GOKOKXDLAIOFRM-SCBRMZBPSA-N	510.978	3.273	0	3	KGAF	
O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)C2=O)N(CCc2ccccc2)C1=O	199225950	GPDYTTABQDLZTL-IHLOFXLRSA-N	566.702	3.209	0	3	KGAF	
CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C	14947918	DECFOJTYZGEZPC-RWBCRXJQSA-N	574.678	3.312	0	1	KGAF	
COc1cc(COC(=O)N[C@H](CC(C)C)C(=O)OC(C)(C)C)cc(OC)c1OC(=O)CCOCCOCCO	27185251	NHEGJHQYBGVFFD-HXUWFJFHSA-N	557.637	3.007	0	1	KGAF	
C[C@H]1N(C(=O)c2ccc(OCC(F)(F)F)cc2)CC(=O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F	27316044	YTLIJNTUGSCUCZ-JLCFBVMHSA-N	510.419	3.481	0	1	KGAF	
CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)C(=O)C2)c1	28870401	PXHUCWURIPYBAX-UHFFFAOYSA-N	525.671	3.365	0	1	KGAF	
Cc1noc(NS(=O)(=O)c2ccsc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1Cl	29413682	NVIPEHOVDZROBC-UHFFFAOYSA-N	525.008	3.185	0	1	KGAF	
CCNC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1	42919858	XIZVLGVGWZCHHV-QFIPXVFZSA-N	616.684	3.001	0	1	KGAF	
CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC(F)(F)F	43322255	XJVDNQJWHQUXJA-UHFFFAOYSA-N	525.958	3.002	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@H]1NC(=O)[C@H]2C3CCC(CC3)N2C1=O	49637679	OZQNRPOHMYPZKM-MKZYJSBHSA-N	702.856	3.250	0	1	KGAF	
CNC(=S)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	82180694	ASYGNNMSCLRKEZ-FCHUYYIVSA-N	516.708	3.454	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82236849	PFJWMCGAFRNBTQ-XZOQPEGZSA-N	537.126	3.253	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2	95687255	AKZWMHDEGJRRDW-XFAGBWLFSA-N	515.582	3.057	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1	95700700	URQNQCCFRRMTHQ-CSTWXDCGSA-N	507.631	3.357	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95781732	ZSEYPCRPEDKTKW-LAWREARLSA-N	697.902	3.399	0	1	KGAF	
COc1ccc(OC)c(CC(=O)NCC2CCN(c3nc(NC[C@H](C)O)c4cc(OC)c(OC)cc4n3)CC2)c1	105134738	SDFUSAYHOLWUFN-SFHVURJKSA-N	553.660	3.032	0	1	KGAF	
COc1cccc(/C=C/C(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCNC(=N)N)N2)c1	118687064	VOZVXQUBUKUKRW-MDPFPKOOSA-N	582.749	3.479	0	1	KGAF	
COc1ccc(C(=O)N[C@H]2[C@@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c5ccccc5)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@@]32OC(C)=O)cc1	169360302	KYTNYQLBEGLYGY-HQENIPKZSA-N	878.969	3.412	0	1	KGAF	
CCOC(=O)C[C@@H]1O[P@](=O)(OC[C@@H]2C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21	169367316	YOLJQHZMNWACNZ-TWYUHUOLSA-N	512.839	3.180	0	1	KGAF	
COC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1Br	195029066	HZMWOBKENUFMCQ-QNNUSGIVSA-N	623.191	3.178	0	1	KGAF	
COc1cccc(CC(=O)NNC(=S)NC(=O)/C=C/c2cc(Br)cc(Br)c2)c1	205570610	DLPAYQUNCVOMQE-AATRIKPKSA-N	527.238	3.498	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCc2ccccc2C1	213166927	GMTPAJDXCPJPRB-KAYWLYCHSA-N	550.700	3.356	0	1	KGAF	
COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1	222117909	OEXUPJCONPLVRQ-VWLOTQADSA-N	714.766	3.299	0	1	KGAF	
CC1(C)CC(=O)[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[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]2C1	255287732	ZSJWLJLTCOHQFN-AIDKTGGKSA-N	648.834	3.208	0	1	KGAF	
C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C[S@@](C)(=N)=O)cc2F)cn1	299821273	CDEAEZQLBRDDDP-UBMPSCAXSA-N	529.520	3.488	0	1	KGAF	
O=C(NCc1ccccc1)Nc1ccc(NC2=NC=N[C@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@@H]23)cc1	299838320	UOIQPVBUBCCGJD-WDYNHAJCSA-N	557.699	3.316	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3c2)cc1	587046197	ZGDMLFGLGWWAJS-DJESZUOASA-N	629.809	3.384	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)NC(=O)CC3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203862	MWJXTEFFSQAVKG-PAGHIRBPSA-N	600.676	3.469	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cn1nc(C)c(Cl)c1C	587283896	FSEIBUABLOAZNW-OPDUNPQNSA-N	695.121	3.161	0	1	KGAF	
COC(=O)c1cccc(OCCOc2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587307475	JRWIZPIUFOKSBF-NKMSFPHESA-N	730.719	3.056	0	1	KGAF	
CCC[C@]1(c2ccc3c(c2)nc(S)n3CC)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313262	GOZMPTJTBKMVJH-YOPJJWGNSA-N	664.733	3.250	0	1	KGAF	
COc1ccc([C@@]2(c3coc4ccc(O)cc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587313690	DATTYYOTMNGXSO-ITMWZBJBSA-N	684.650	3.300	0	1	KGAF	
CCOC(=O)C[C@@]1(COCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587580401	CICNZWVWJXOGQI-GIGWZHCTSA-N	531.517	3.359	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3cccs3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC	587849362	TYVHSNRTCAZZPF-FIKIJFGZSA-N	523.384	3.292	0	1	KGAF	
CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(OC2CCC2)n1	653848296	KFHYAYZGRHBWCJ-NRFANRHFSA-N	510.591	3.011	0	1	KGAF	
CCc1cc(-c2noc(-c3ccc(CNCC(C)C)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	653850215	ZAKRHSQJOQHRET-DEOSSOPVSA-N	510.635	3.177	0	1	KGAF	
COc1cc2c(cc1OC)[C@@H](c1c(N3CCC4(CC3)OCCO4)nc3ccccn3c1=O)N(C(=O)c1ccccc1N)CC2	963141221	KOEWBFYGKFPQBO-LJAQVGFWSA-N	597.672	3.425	0	1	KGAF	
COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNS(=O)(=O)c2c(C)cc(C)cc2C)cc1	1857593658	YJMTUDHCXUZYTG-VWLOTQADSA-N	523.655	3.289	0	1	KGAF	
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)N3CCc4ccccc4C3)CN2C1=O	1857742654	PHNPLAFETKTKDF-XOHUSANXSA-N	727.881	3.048	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@]2(C(=O)OC)c2cc3c(cc2OC)N(C=O)[C@H]2[C@]34CCN3CC=C[C@](CC)([C@@H]34)[C@@H](OC(C)=O)[C@@]2(O)C(=O)OC)C1	2356307134	YXKBNSAJKBWNLZ-AKMRKOCUSA-N	810.945	3.127	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@@H](CO)O[C@@H](OC(=C[C@H](C)CC(C)=CCO)CCC=C(C)CO)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356329481	FZSAVXBBXSFKRK-GMPROLFSSA-N	582.687	3.029	0	1	KGAF	
COc1ccc([C@H]2CCc3ccc(OC(C)=O)c(CCOC(C)=O)c3O2)c(O[C@H]2O[C@H](COC(C)=O)[C@H](OC)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1	2356385151	UCUFDLBYQMTCTA-TZDMDHNMSA-N	702.706	3.338	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@@H]2[C@H](OC(C)=O)[C@H](C)C[C@]2(OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)OC[C@]13[C@@H]2[C@@H](C(C)(C)OC(C)=O)C=C[C@H]3OC(C)=O	2356410756	CDUHHWLOHGVOCX-NRIADQFNSA-N	664.745	3.384	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(C)=O)[C@H](OC(C)=O)[C@]12O)[C@@H]1[C@H](C[C@H]3C)[C@]1(C)COC(C)=O	2356529945	XMPGMPGSZRUCAL-VLCMIAQXSA-N	572.651	3.017	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[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=O)C[C@@]54O)C3)C[C@@H]2OC=O)C[C@H](OC=O)[C@@H]1O[C@H]1C[C@H](OC=O)[C@H](OC=O)[C@@H](C)O1	2356620750	DOMHWKQEPDYUQX-LXPMVCNQSA-N	920.999	3.122	0	1	KGAF	
CC(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C	2356748024	OZHBHGCAZRASMM-BAFPWSIASA-N	530.658	3.138	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@@H]6COC[C@@H]7CCC[C@@H]5[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O	2356773050	PHIHYOXMIRSGQB-ZXXAPKAFSA-N	678.731	3.373	0	1	KGAF	
CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12)C(C)C	17545513	CYNVLFGDEQQUPE-LDWWEUSWSA-N	546.580	3.196	0	3	KGAF	biogenic
CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	787086	FNGLKFFHPASFIN-BJKOFHAPSA-N	527.065	3.209	0	1	KGAF	
CN(CCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1)c1ccccc1	4201974	HOZNOENXIMARJS-AHKZPQOWSA-N	501.631	3.352	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCC	4500106	DEPJGNPSMJVHBE-GVAUOCQISA-N	532.574	3.159	0	1	KGAF	
CN(C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc(CN)c1)[C@H](Cc1ccccc1)C(N)=O	13781189	DVTJSYMMQKACDP-VSGBNLITSA-N	508.622	3.195	0	1	KGAF	
Cc1cccc(CO)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@@H]21	27188891	JKQCAXIOSJLOAB-AOFUFZEESA-N	618.727	3.444	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(CC(=O)OC)c3ccccc23)NC1=O	27552985	KLTFPCINVGRYAV-IDZIXRQASA-N	665.832	3.182	0	1	KGAF	
CCCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC	28099315	JTNMQFVZMZRTQJ-UHFFFAOYSA-N	577.685	3.367	0	1	KGAF	
NCc1ccc(Cl)cc1[C@@H](CO)NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-]	28521136	FYLJTQNKAOOGHV-GOSISDBHSA-N	526.371	3.077	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2nc(NCCN(C)C)sc2c1	28523300	BIPRNLSSLKASRT-JMLJTDODSA-N	675.874	3.376	0	1	KGAF	
C[C@@H]1OC(=O)N(CC(=O)NCc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)C1=O	29207473	KEMLTGLUJRRKCP-KRWDZBQOSA-N	560.563	3.178	0	1	KGAF	
CC(C)[C@@H]1NC(=O)CCCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(C2CCCC2)S(=O)(=O)c2ccc(N)cc2)NC1=O	29397648	KDPUBVCQGWMTJJ-FLBADVGZSA-N	614.809	3.384	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Nc2ccccc2OC)CC1	40938369	WFLSFJRUKOZSOW-NRFANRHFSA-N	505.619	3.145	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(=O)OC)C(=O)OC	42963878	JWDGARVHDCCLBS-XZOQPEGZSA-N	607.616	3.402	0	1	KGAF	
COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccco3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1	49775299	INACAHKTZUXVCC-VMPBMTGNSA-N	553.085	3.299	0	1	KGAF	
CO[C@@H]1CO[C@@H](OCC[C@@H](CC[C@@H](C)[C@H]2[C@@H](O)[C@@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](O)[C@H]1O	49841111	RTMBOQDHPKLNKR-CMXBAIHHSA-N	626.872	3.107	0	1	KGAF	
O=C1O[C@H]([C@@H](O)Cn2ccc(NC(=O)c3ccccc3)nc2=O)C(OCc2ccccc2)=C1OCc1ccccc1	72173314	BZAVDJMRFOICHV-AZGAKELHSA-N	553.571	3.427	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC	82165470	CBWQBQARYUFOQX-XZOQPEGZSA-N	518.724	3.217	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC	82165473	CBWQBQARYUFOQX-GOTSBHOMSA-N	518.724	3.217	0	1	KGAF	
CC(C)C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC(C)C)N(C)C)C(N)=O)N(C)C	84670858	ZCZDOKJRTPUTQR-LTLCPEALSA-N	746.010	3.103	0	1	KGAF	
Cc1ccc([C@](O)(CN[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)Cn2cncn2)cc1	84707138	REXDMQBQSPHJGX-XBBWARJSSA-N	581.048	3.483	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)O)c1ccccc1	95609708	XGCDNGBJXXBQKT-NLSCPPDKSA-N	805.974	3.328	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ncc(-c3cccnc3)cc2C1=O	95717175	SVYILJWPMMKFJF-FUMQJTLXSA-N	533.585	3.256	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95732259	XVNXZMOLFFKQAU-FYQCMVGJSA-N	532.703	3.489	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O	95809908	FJCMZQMNRAVQQH-IKBQMQIHSA-N	675.812	3.408	0	1	KGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1	101657552	UVNOHJFVSYGPNY-MIRVZWSXSA-N	506.554	3.148	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O	104343435	COHPCVUKHMEPMM-AZGAKELHSA-N	538.714	3.164	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	104454833	FPACQFDGUPFRGY-IGYGKHONSA-N	634.774	3.040	0	1	KGAF	
O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	104489789	IRAAVXJYYMOORV-IXSXPGEMSA-N	549.668	3.394	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccc(Br)cc4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105126843	UZIKMGREWXIIBK-JOCHJYFZSA-N	626.556	3.042	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3c(F)cc(F)cc3F)CC2)C1	118803455	WWYPEOYWKHWVHB-UHFFFAOYSA-N	520.519	3.468	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150551017	CCAAGSMVZYZUEO-UKAMVYAJSA-N	966.102	3.086	0	1	KGAF	
C[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)o1)c1ccc(Cl)cc1	150594170	ODUYIYLBCITWDI-BBSHIGFISA-N	642.072	3.305	0	1	KGAF	
NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(CNS(N)(=O)=O)c1	204808690	SGVLAJYAPDCHSS-UHFFFAOYSA-N	574.347	3.497	0	1	KGAF	
O=C(c1ccc(F)c(F)c1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1	205366901	ZOZPHZYZUBLCSZ-UHFFFAOYSA-N	633.633	3.141	0	1	KGAF	
Cn1ncc(NC(=O)c2csc(-c3c(F)cc([C@]4(O)CCOC4)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1	205654252	CTFPLKGUOBEYRA-NLFPWZOASA-N	537.564	3.199	0	1	KGAF	
COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](NC(C)C)c4ccc(F)cc4)CC3)nc2c(F)c1OC	210873996	KGNFYVXRAQCGID-LJQANCHMSA-N	514.577	3.285	0	1	KGAF	
Cc1onc(-c2ccc(Cl)cc2)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285762	NURWXPLMEMOAPU-FJTJWTJSSA-N	638.025	3.254	0	1	KGAF	
Cc1ccc([C@]2(c3c(F)cccc3F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587288524	GIHGRBDKIHQQGG-YHVKRWFOSA-N	648.611	3.426	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(F)c(OC4CCCCC4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290622	LITUWCKAJDRDTJ-HJSWHDQHSA-N	638.641	3.488	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2ccccc2I)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295553	ZLVSRAHVPUVJGV-QVOCDDILSA-N	724.500	3.444	0	1	KGAF	
CCCCCOc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587305204	AEBFFKCMULEEBZ-PUJFXAHDSA-N	608.640	3.206	0	1	KGAF	
C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)ccc32)C1	1857611347	QGKUIZBLZNWAAC-UHFFFAOYSA-N	521.017	3.323	0	1	KGAF	
Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](NC(=O)[C@@H]4CCOC4)C3)ncnn12	1857766486	VIIUYVRGTOACIA-MJGOQNOKSA-N	540.550	3.250	0	1	KGAF	
C[C@@H]1C[C@H]2O[C@@]3(C[C@]4(C)C5=CC[C@@H]6C(C)(C)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)CC[C@]67C[C@]57[C@H](O)C[C@]4(C)[C@H]13)O[C@@H]2C(C)(C)O	2356433233	BYEVNGZCWMHRBE-BLYKMCBNSA-N	618.808	3.042	0	1	KGAF	
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1O	2356687815	CEMJRABGGWOEJQ-VNXBFMJBSA-N	634.851	3.463	0	1	KGAF	
CC(=O)O[C@H]1CC[C@@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H]2OC(=O)c2cccnc2)[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@]13C	2356688616	GTTSSNILRZPHSK-VBQRLVFZSA-N	595.645	3.425	0	1	KGAF	
CNC(=N)N1CC[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@H]5C=CC=C[C@H]5[C@H]4O2)C(C(=O)O)=C3C1	2356845950	OJALZYYJTZLZFF-OGYXSXIOSA-N	608.824	3.299	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](O)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC)CC[C@H]1CNCCO	2356847470	OWOUVQRAKFSJOM-HSRFDJCESA-N	618.860	3.109	0	1	KGAF	
CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C	26653834	DLNPATKBSHFANQ-GCIGRYLYSA-N	716.020	3.486	0	1	KGAF	
CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O	26937390	GQNWAMVWAYLDGZ-GRFSNMFTSA-N	749.991	3.131	0	1	KGAF	
COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](C)N1CCC([C@@H](C)N(C)[C@@H](C)C(=O)O)=C[C@@H](Cc2ccccc2)C1)C(C)C)C(C)C	26955090	CFBIDGRJQSJSBP-ASPUFHHDSA-N	600.801	3.114	0	1	KGAF	
C[C@@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	27858810	HBZDOJHKUXRMEL-KPGYKUMBSA-N	547.099	3.484	0	1	KGAF	
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	33359756	MYEJFUXQJGHEQK-TZWQCHQYSA-N	530.658	3.014	0	1	KGAF	
COc1cc(C(C)C)c(Oc2cnc(NCCS(C)(=O)=O)nc2N)cc1I	40954759	AAAAEENPAALFRN-UHFFFAOYSA-N	506.366	3.044	0	1	KGAF	
CC(C)Oc1ccccc1N1CCN(CCCn2ncc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2=O)CC1	49878352	QITGGFARWVKHMB-UHFFFAOYSA-N	569.106	3.452	0	1	KGAF	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1	71294216	ZODQAVKTZZHBLD-VZIBXKPBSA-N	509.691	3.086	0	1	KGAF	
O=C(NC[C@H](O)c1cccnc1)c1ccc(N2CCC3(CC2)CCN(CC2CC2)c2ccccc2O3)nn1	71316082	WPUFSUFYEYOKFL-VWLOTQADSA-N	514.630	3.373	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)N[C@H](Cc1ccccc1)C(N)=O	73167176	IZPJJJLJFKSVRN-BFPLWUPNSA-N	574.586	3.095	0	1	KGAF	
COc1cc2nc(NCC(C)(C)CNC(=O)c3ccoc3)nc(NCCCN3CCOCC3)c2cc1OC	82119432	JXWUHEXHDRZTST-UHFFFAOYSA-N	526.638	3.242	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C)OCC	82197146	NMLFTDRCLZDRIZ-VXNXHJTFSA-N	526.611	3.395	0	1	KGAF	
COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	95614410	AKIICXBOQMFQJH-JCEYYRPBSA-N	853.974	3.269	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95754581	WYELLDIHFVYNAJ-FQWYTPLZSA-N	686.854	3.463	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2	95857535	ILIYURMIYKSCIB-QQMNAOGKSA-N	605.739	3.467	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21	95868986	FYLMQDQQQYNKRK-GGBSJPMNSA-N	520.630	3.340	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(F)F)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C	96902361	DSEBQERHVHCNBY-LIODXSEDSA-N	835.847	3.238	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1N(C(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939024	DZJXWLLTQVFUEB-MVNQZMKCSA-N	580.770	3.082	0	1	KGAF	
COc1ccccc1CNc1nc(N2CCN(CCNC(=O)c3ccc4[nH]nnc4c3)CC2)nc2cc(OC)c(OC)cc12	105127676	WYIGTEUNZGWETQ-UHFFFAOYSA-N	597.680	3.091	0	1	KGAF	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Br)c2)[C@H]1C(=O)c1cc2ccccc2o1	110932569	ZSSBHGILLLWBMK-VXKWHMMOSA-N	511.372	3.479	0	1	KGAF	
COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(F)cc(C(=O)Nc3nc(CC(=O)O)cs3)cc21	114514583	YTLRTCJVTXTTER-UHFFFAOYSA-N	541.966	3.411	0	1	KGAF	
NC(=O)C12C[C@H]3C[C@@H](CC(NC(=O)CN4CCCN(c5c(Cl)cc(Cl)cc5Cl)S4(=O)=O)(C3)C1)C2	169353905	ICWXHBYNGUWUCV-CFYSCFQDSA-N	549.908	3.344	0	1	KGAF	
CNC(=O)CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169357810	LVLAIKFCNAPUDQ-NLXGSHGJSA-N	924.997	3.242	0	1	KGAF	
CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@@H]2C[C@@H](C)[C@@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O	169360957	CGTSIOOWWWIZQG-CGOFPOCTSA-N	886.122	3.432	0	1	KGAF	
COc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@@H](N)CC(F)(F)C3)c(N)s2)c(F)c1	169699515	RKILTOKSEYVWBA-SNVBAGLBSA-N	513.521	3.228	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@@H]2CCCC[C@H]2Cn2cncn2)CC1)[C@H]1Cc2ccccc2CN1	201236851	IGHTWKPRGHQWSS-ZJRZZCDQSA-N	590.172	3.077	0	1	KGAF	
C[C@H]1CC[C@H]([C@@H](C)[C@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2)N(C)C1	255193507	AJCZYFSHGSRKDD-BFSGSYDSSA-N	591.830	3.376	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@H]1O	257451251	JAJHTUPNVRLALX-NKIYKLACSA-N	650.850	3.001	0	1	KGAF	endogenous,in-man
COc1ccc(NS(=O)(=O)c2ccc3nc(-c4nccnc4I)[nH]c3c2)cc1	587185840	AKZQGCNTEGWBOI-UHFFFAOYSA-N	507.313	3.434	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(C[C@H](NC(=O)OCc4ccccc4)C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587206392	LYDNILBEDSPRLN-DEOSSOPVSA-N	604.645	3.084	0	1	KGAF	
Cc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Cl)c1Cl	587285670	TVSGYSQSQNHYHD-CMSQPZBJSA-N	605.423	3.252	0	1	KGAF	
COc1ccc([C@@H]2O[C@H]2[C@]2(c3c[nH]c4ccccc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587304467	RJSXEKHVUPMVBW-KYHKRJPZSA-N	709.704	3.421	0	1	KGAF	
CCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC1CCCC1	587311676	UXSFWYRMEBHTSL-ZRNVJYDMSA-N	650.677	3.357	0	1	KGAF	
CC(C)Sc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587314664	MHQAMWNYPMEOPW-QYTFUOJBSA-N	596.654	3.138	0	1	KGAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1	587866471	KJHPGRGNRKDNQP-MRXNPFEDSA-N	511.526	3.442	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O	961955925	WWPKOEBRRVQOGV-KKUVFAHGSA-N	606.679	3.044	0	1	KGAF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1	1772594257	QUQXUUADJDQNDF-TXDQRGGKSA-N	512.628	3.238	0	1	KGAF	
COc1cc2c(N)nc(N3CCN(C(=O)C[C@H](c4ccc(F)cc4)N4CCCC4)CC3)nc2c(F)c1OC	1772638116	LFYOIWREGBSBDS-HXUWFJFHSA-N	526.588	3.383	0	1	KGAF	
CN(CCOCCOCCCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)C(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(N)=O)n2)cc1	1857560144	BGKCCQJEDNCIEQ-DHUJRADRSA-N	886.923	3.235	0	1	KGAF	
COc1ncccc1CN1C(=S)SC[C@]1(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	1857643602	VRMLAKIWYAFDRA-DEOSSOPVSA-N	545.664	3.341	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H](O)[C@@H]([C@@H](C)CC[C@@H](O)C(C)(C)O)[C@@]3(C)CC[C@@]23C[C@@]32CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@H]12	2356309706	GFHBLGWGHPKCJU-VAWBSJPUSA-N	666.893	3.310	0	1	KGAF	
CO[C@@H]1CC(=O)C[C@](C)(O)C(=O)Nc2cc(O)cc3c2O[C@@H]([C@H](C)C=C(C)[C@@H]1OC(=N)O)[C@H](OC)C[C@@H](C)C3	2356402954	VUEYGLBTPNFKRZ-FXBNEYPOSA-N	548.633	3.265	0	1	KGAF	
C[C@H](CC=CC(C)(C)O)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@@H](O)C4(C)C)[C@@]3(CO)CC[C@@]12C	2356636910	ZMDHURZBJVNEPM-RGRNKBENSA-N	636.867	3.073	0	1	KGAF	
COC(=O)[C@@H]1[C@H]2[C@H](OC(C)=O)[C@@]3(OC2(C)C)[C@H](C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]1OC(=O)c1ccccc1	2356652219	TYHOETIIVMWIDT-RBLPXVAISA-N	516.587	3.478	0	1	KGAF	
COc1cc([C@H](O)[C@H](CO)Oc2ccc3[nH]cc(CCNC(=O)C=Cc4ccc(O)cc4)c3c2)ccc1O	2356671785	LMWMSKRQOYZVFO-YTMVLYRLSA-N	518.566	3.433	0	1	KGAF	
CCC(=O)O[C@@H]1[C@H](C)C[C@]2(O)C(=O)[C@](C)(OC(C)=O)[C@@H]3[C@@H]4[C@H](C[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12)C4(C)C	2356712345	ZOCMJFMKJRSTTD-XWRPJJRWSA-N	650.762	3.331	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2c(Br)[nH]c3ccc(O)cc23)NC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C)NC1=O)C(=O)O	2356781493	IRQKCNXTPLZHBI-OAYPFPROSA-N	877.879	3.039	0	1	KGAF	
C[C@@H](CCOS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C	2356859317	STEHTTNWKYCGMD-VWXBCBBSSA-N	604.762	3.477	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NCC3CCCCC3)C2)cc1	169338646	GUBLWMWAHUMRQH-VMPREFPWSA-N	624.757	3.398	0	3	KGAF	
C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CCNC(=O)Cc3cccc(-c4ccco4)c3)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O1	9575012	DMSLVPBURQTCAM-YIGCMJQASA-N	797.943	3.423	0	1	KGAF	
COc1ccc(CNC(=O)[C@@H](c2ccc(F)cc2)N2CCN(C[C@H](O)COc3ccc(OC)cc3)CC2)cc1	26167183	WRQKIBZLCJGIMW-ABYGYWHVSA-N	537.632	3.258	0	1	KGAF	
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CNC(=O)Cc1ccccc1	26836038	HXPHDFNBCJDCQB-DPWMVYLFSA-N	721.924	3.287	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(F)ccc1F	27181650	TXLBOCACZQANRO-IDISGSTGSA-N	542.535	3.245	0	1	KGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)F	27563181	RQBJCPKLQFRGBI-QYZOEREBSA-N	513.557	3.386	0	1	KGAF	
CC(C)[C@H](C(=O)O)N(C)C(=O)[C@@H](C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](C(=O)O)C(C)C)OCc1ccccc1	27626811	GJPVONFLVJBXNU-DJOAIXOZSA-N	600.709	3.043	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4[C@H]5CC[C@@H]4COC5)n3)cc2)cc1OC	64540481	JZFIPMXPLAGXPO-SZPZYZBQSA-N	547.616	3.404	0	1	KGAF	
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)/C=C/c4cccs4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95611440	HCOTUFPPAJHFKW-FRVOMVSMSA-N	823.958	3.299	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95678874	NRKUZRFIJSCRHL-WOVHNISZSA-N	579.723	3.257	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(C)(=O)=O	95750528	LHLWPEAHDOKXME-SXKDZKFMSA-N	643.800	3.313	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95754883	XAGUIJCYFDBWOM-UNVFRBQDSA-N	595.162	3.161	0	1	KGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2	95892681	PQVOHAVDCPBJEV-ULNCZQIZSA-N	558.635	3.472	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1	95905761	JJBGMGKMBLIRMW-AYRHNUGRSA-N	500.661	3.053	0	1	KGAF	
CC1(C)[C@@H]2CC[C@]1(S(=O)(=O)N[C@@H](Cc1ccc(-c3cccc(Nc4c(NC5CC5)c(=O)c4=O)c3)cc1)C(=O)O)C(=O)C2	101120476	FWYCIUUIVROTKO-BHPCGVAZSA-N	591.686	3.330	0	1	KGAF	
O=C1CN(c2ncc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CCN1	147076057	MMLFVTVEIJMQEK-UHFFFAOYSA-N	510.480	3.078	0	1	KGAF	
C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1S(=O)(=O)CCO	149176844	XQMOXTIXSKOQJT-LCNIEQOASA-N	548.587	3.430	0	1	KGAF	
CC(C)C[C@H]1C(=O)N[C@H]2CC[C@@H]3SC[C@@H](C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc4ccccc4)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O	150539625	IIYPWVGOWQXUFS-KLYUPEEVSA-N	872.095	3.186	0	1	KGAF	
COc1cccc(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(=O)N(C)C)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)c1	169357624	OQQUSTHPRLGURJ-DXEPEHEDSA-N	900.894	3.164	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CN1CCOCC1)[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	169362074	YUPFVGXFWHYFIF-OEDNWNMQSA-N	939.024	3.048	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O	169671029	MKTAQIVEKGVUGX-UMIZYKNOSA-N	929.925	3.450	0	1	KGAF	
O=C(O)CCNC(=O)c1nc(-c2ccnnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O	169688259	PEUWKUJVYKLQOG-UHFFFAOYSA-N	521.533	3.479	0	1	KGAF	
C[C@@H]1CN(CC(=O)NC2[C@@H]3CC4C[C@@H]2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1	169727791	WMNWSFCMPBLVPL-HQTODCEZSA-N	563.935	3.446	0	1	KGAF	
CCC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(=O)c-3c2O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	169729519	KAPRRBPRIRLPMT-UDKWMEDXSA-N	586.546	3.227	0	1	KGAF	
CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1C(=O)N1CCC(C(N)=O)CC1	220097686	OJZYTLWGMXRJNU-UHFFFAOYSA-N	522.631	3.384	0	1	KGAF	
NCCCCCCNC(=O)N1CCN(C(=O)O[C@H]2CCC[C@@H](OC(=O)N3CCN(C(=O)NCCCCCCN)CC3)CCC2)CC1	253712375	ZPNVTYJHZVDAFR-HNRBIFIRSA-N	652.882	3.044	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](C)[C@H](OC(=O)c2ccccc2)[C@@H]2[C@@H](OC(C)=O)[C@]3(C)C[C@@]4(OC(C)=O)C(=O)C(C)(C)C[C@H]4[C@]3(C)[C@@H](OC(C)=O)[C@@]12O	255264606	SJGCQOVOMXNEOA-SSCWBVFASA-N	656.725	3.351	0	1	KGAF	
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	299812615	VPUNMTHWNSJUOG-YGDMUDERSA-N	534.690	3.110	0	1	KGAF	
O=C(Nc1ccc(NC2=NC=N[C@@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@H]23)cc1)NC1CCCCC1	299820567	CQPHVBRWENFOLH-WUFINQPMSA-N	549.720	3.448	0	1	KGAF	
COC(=O)[C@@H]1[C@H](C(=O)C(C)C)C[C@@H]2[C@@]3(C)CCC[C@@](C)(C(=O)OC)[C@@H]3CC[C@@]2(C(=O)OC)[C@@H]1C(=O)OC	473249022	RUYMPKONUMNTGM-KDCLPPSBSA-N	522.635	3.365	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@@H](C(=O)O)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2	504280199	XUWKCKUEHREISC-RBISFHTESA-N	575.618	3.217	0	1	KGAF	biogenic
COC(=O)c1cc(Br)c2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2c1	587230179	AUNOPZQSTJWQOW-UHFFFAOYSA-N	750.681	3.312	0	1	KGAF	
COc1ccc(Cl)cc1-n1cccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286785	SRZMTLJLECXKKS-PUJFXAHDSA-N	652.052	3.090	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(N4CCCCC4)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287635	ZBBUSXRBFFFSOV-NSBDNBHFSA-N	640.085	3.281	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(O)cc2)[C@H]1[C@H](CCc1cccc(F)c1C(F)(F)F)O3	587288359	HSIVDKJYTMLOKJ-VXEDSSFYSA-N	636.547	3.055	0	1	KGAF	
C[C@H](Oc1cccc(C(F)(F)F)c1)[C@@]1(/C=C/N(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291308	YNHPUCKAUFGEIT-OPQMAIRRSA-N	703.663	3.196	0	1	KGAF	
CC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2ccc(cc2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1	653704213	RNHTWMJDLDLLGM-TWZYLPHCSA-N	531.700	3.237	0	1	KGAF	
CSCC[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)N(C)C(=O)[C@@H](N)C(C)C	1857559685	OZGJUNOBLAHWAI-XDIGFQIYSA-N	705.023	3.358	0	1	KGAF	
COc1ccc(NC(=O)Cn2cc(COc3cccc(OCc4cn(CC(=O)Nc5ccc(OC)cc5)nn4)c3)nn2)cc1	1857598636	RVISZDHNJMBFRG-UHFFFAOYSA-N	598.620	3.322	0	1	KGAF	
COc1ccc(CNC(=O)[C@H]2CCC[C@H](NC(=O)NC3(c4ccccc4)CCOCC3)CN(C)C(=O)C2)cc1	2356303512	XDRCNAFRTMUVDA-ZCYQVOJMSA-N	536.673	3.334	0	1	KGAF	
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(CO)CC[C@@]3(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]21C	2356460470	WFBRNEFMHKPSKX-UQBPSYQQSA-N	634.851	3.465	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)O[C@@H]1CO	2356480835	TZFLXDBCBUACKU-XEKLJRAOSA-N	795.020	3.135	0	1	KGAF	
C[C@H]1CC(=O)[C@]2(O)O[C@H]3C[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@@]54O)C[C@H]3O[C@@H]2O1	2356499468	FBOPGHQKNYRDIL-NSLWQNQHSA-N	516.631	3.030	0	1	KGAF	
CC1=CCC[C@@H]2[C@]1(C)[C@H](OC(=O)c1ccccc1)[C@H](O)[C@]1(C)O[C@]3(COC(=O)[C@@H]3O)C[C@@H](OC(=O)c3cccnc3)[C@@]21C	2356505107	RRELPBHVZSLWQP-SCRKXKAMSA-N	591.657	3.412	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=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@@]4(C)[C@]3(C)C[C@H](O)[C@]21CO	2356510069	MPEBNLCBBCTOHQ-WMCAPUIESA-N	748.951	3.489	0	1	KGAF	
C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C	2356692888	ODTTULMJKJGJMN-OHXGWMRDSA-N	638.883	3.128	0	1	KGAF	
CO[C@H]1CO[C@@H](OCC[C@@H](CC[C@H](C)[C@@H]2[C@H](O)[C@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(C)C)[C@H](O)[C@@H]1O	2356695055	RTMBOQDHPKLNKR-RRIMSDCESA-N	626.872	3.107	0	1	KGAF	
CC[C@H](C)[C@H](O)C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@]3(C)[C@H](OC(C)=O)CC(=O)OC(C)(C)[C@@H]3C[C@@H]3O[C@]4([C@H](O)C[C@H](c5ccoc5)[C@]14C)[C@]32C	2356733079	UIIWYOJCIFBCRA-MVFVPGRBSA-N	632.747	3.271	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C3CCC3)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@@H]1O	2356745004	WERKQOIVVJQNCA-BKEZYQHYSA-N	743.976	3.061	0	1	KGAF	
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)CC3=C(N[C](Nc4cccnc4)S3)[C@H](C)[C@H]2[C@@H]1O	2356823570	YHUOXTBREYYDMC-FDUBRUMGSA-N	514.716	3.006	0	1	KGAF	
NC1=[N+](Cc2ccccc2)[C@H](Cc2ccccc2)[C@@H]2C(=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)N1	203471343	MJRYZXQGGKXDSB-YIKNKFAXSA-O	533.656	3.467	0	3	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(F)cc(F)c1	27181848	ZFNWKOQSIPAZRW-CUNXSJBXSA-N	542.535	3.245	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1Br	29415827	HZMWOBKENUFMCQ-FWEDVVLESA-N	623.191	3.178	0	1	KGAF	
Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(/C=C\C(=O)O)cc43)CC2)cc(=O)n(C)c1=O	43018622	YJYGESNCQHFTHG-BENRWUELSA-N	547.681	3.387	0	1	KGAF	
CC1(C)O[C@H]2[C@@H](CC(=O)NCCc3c[nH]c4ccccc34)O[C@@H](CNCCNC(=O)OCc3ccccc3)[C@H]2O1	49784064	SEDMPYREHODCFH-JWNHKAHSSA-N	550.656	3.020	0	1	KGAF	
CO[C@H]1CN(c2nc(-c3cnccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	59129273	XHLRICGKGAEKEB-PWSUYJOCSA-N	511.391	3.265	0	1	KGAF	
Cc1cc(C[C@H](N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc(F)cc2)C(N)=O)cc(C)c1O	72123677	KHUWTVYBCSURGW-RXFGFDIZSA-N	684.813	3.115	0	1	KGAF	
CCNc1nc(N2CCCN(C(=O)Cc3cc(OC)ccc3OC)CC2)nc2cc(OC)c(OC)cc12	82118862	KFBZHSPZTSCEPJ-UHFFFAOYSA-N	509.607	3.377	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]([C@H](C)O)NC1=O	95615094	VLOXUMQANREDRL-GDCGDAOHSA-N	795.001	3.231	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H]1C	95692233	ZQFWKBSGTDYKBN-QZTZHPFYSA-N	530.597	3.449	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2	95708632	VIZJKWJLLZZPMZ-GNBJCERTSA-N	553.637	3.018	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(NS(C)(=O)=O)cc2C1=O	95809832	KRAPSOKGWJIRJB-HNMNOHOESA-N	609.749	3.245	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95845824	FTHSYOCLCTUJQN-GGUMNFRJSA-N	585.683	3.476	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)C2=O	95846318	CVZIUKBPLPTJBW-YTZAWJCFSA-N	585.683	3.476	0	1	KGAF	
C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1OCC1CCNCC1)c1ccc(NS(C)(=O)=O)c(F)c1	96270985	QVKFVWSGIQPFBY-CQSZACIVSA-N	532.560	3.409	0	1	KGAF	
CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1	100425049	OOHPVZYDADHCHM-JOCHJYFZSA-N	570.064	3.289	0	1	KGAF	in-vitro
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C(C)(C)C	101339514	ZCCKTWONJLKNEI-CEEUWGAOSA-N	564.628	3.355	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC	104338974	SHPGWKSTBVVMJK-GOTSBHOMSA-N	564.749	3.007	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1	104350458	LBRMCDGZZIOXHT-OWAUWMPXSA-N	558.770	3.314	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccc5[nH]nnc5c4)CC3)nc(NCc3ccccc3)c2cc1OC	105128038	FSLOXGGVQZXGME-UHFFFAOYSA-N	567.654	3.082	0	1	KGAF	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Br)c2)[C@@H]1C(=O)c1cc2ccccc2o1	110932575	ZSSBHGILLLWBMK-FGZHOGPDSA-N	511.372	3.479	0	1	KGAF	
COc1ccc(Nc2ncc([C@@H](O)c3cc(Br)ccc3S(=O)(=O)N(C)C)cc2-c2nc(C)nc(N)n2)cn1	113238543	SZLZULNMXXMZDF-OAQYLSRUSA-N	601.487	3.066	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CCN	143675793	SYKRKULUKGSDMB-WVWDVZQYSA-N	581.761	3.326	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	169372189	KEEQQEKLEZRLDS-ANGPJJNOSA-N	514.615	3.343	0	1	KGAF	
CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@@H]2CC[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=S)N[C@@H]3C2)cc1	221681038	ZOEOGSIGPDSDRH-GMKZXUHWSA-N	579.723	3.127	0	1	KGAF	
COc1c(O)cc([C@H]2Oc3c(Cc4c(O)cc(O)c5c4O[C@H](c4cc(O)c(OC)c(O)c4)[C@@H](O)C5)c(O)cc(O)c3C[C@@H]2O)cc1O	238769063	BIMQQRUSEQDTRU-QUAHOIDUSA-N	652.605	3.014	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@H]3OCC[C@@H]23)cc1	253739961	SMRBDAAALPUZDJ-OFOQQJIRSA-N	546.686	3.102	0	1	KGAF	
CCO[C@]12C[C@H](OC)[C@@]3(O)C[C@H]([C@@H]1[C@H]3OC(=O)c1ccccc1)[C@@]13[C@@H](OC)CC[C@@]4(COC)CN(CC)[C@@H]1[C@@H]2[C@H](OC)[C@H]43	255205448	DEHLDAIYGWHTOY-QXJVXYSCSA-N	599.765	3.180	0	1	KGAF	
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](O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O	255215279	HHFVGDDLOBPLQQ-YGYRPTEASA-N	887.888	3.051	0	1	KGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(C6=C(C)CC(=O)NN6)cc5[nH]4)nc3n2)cn1	587130371	LBVWPSILAUUKLP-UHFFFAOYSA-N	518.532	3.362	0	1	KGAF	
Nc1nccc2nc(CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12	587223034	LSSJWBWHNXESEP-SXOMAYOGSA-N	591.672	3.422	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC(=O)Nc1ccc(Br)cc1	587283714	VTJBNOGXLJVZGG-FKHDBAIDSA-N	780.577	3.426	0	1	KGAF	
COc1ccc([C@@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cl	587286778	SMWLDTQFGYCTHE-JLJSDRHTSA-N	707.084	3.200	0	1	KGAF	
C[C@@]1(Cc2ccc(Cl)cc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287645	ZFUJXGHSHLYUNK-CTQXOZRDSA-N	619.450	3.204	0	1	KGAF	
Cc1ccc(-n2cccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)c1	587296687	AIRZSBTWSHIDCH-CUOCVEGISA-N	615.635	3.045	0	1	KGAF	
CCCCCC[C@@]1(CC)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311977	YLNDQSMUKGCMIC-VYXARDAWSA-N	558.624	3.015	0	1	KGAF	
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(Nc2ccc(N3CCNCC3)cc2OC)n1	1772621226	RQJRTVVSDOXVNN-UHFFFAOYSA-N	550.639	3.198	0	1	KGAF	
C[C@@H]1CN(c2ccnc3c2CCN(C(=O)OC2(C)CC2)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1	1857542867	IPNSKMSWCZVMRN-SJORKVTESA-N	547.582	3.244	0	1	KGAF	
CCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)C4=Cc5ccc(Cl)cc5S4(=O)=O)CC3)c(=O)oc2c1	1857614347	CWNWAZBJLUKROP-UHFFFAOYSA-N	556.040	3.405	0	1	KGAF	
N=c1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(C(=O)Nc4ccc(F)cc4)cn3n2)c[nH]1	1911576349	ADLAJVOQSNBEBY-UHFFFAOYSA-N	501.444	3.451	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@@]2(CC(=O)O)Cc2cc[nH]c(=N)c2)c1O	2356295708	IQWKWCRYSIEYSY-ZMIMGVLTSA-N	782.932	3.266	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@@H]2O[C@@]34CC(=O)O[C@H](c5ccoc5)[C@]3(C)[C@H](O)[C@@H](C(=O)[C@@H]4C)[C@]21C	2356336003	GIFDVMDUUPUHDE-RGGYESGUSA-N	546.613	3.155	0	1	KGAF	
C[C@@]12CC[C@]3(C)C(=C1C[C@@](C)(CO)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2)CC[C@@H]1[C@]2(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]2CC[C@@]13C	2356640620	JRUMWYZLACCEFR-VMAMQRHMSA-N	650.850	3.145	0	1	KGAF	
CCCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@](C)(O)[C@H]2[C@@H]3C[C@](C)(O)[C@H](O)CC[C@](C)(OC(=O)CCC)[C@H](O3)[C@H]2[C@H]1C(C)C	2356791843	JAPZFQMJTVWWDH-ZIHJHPOPSA-N	570.720	3.064	0	1	KGAF	
COc1ccc(-c2cncc([C@H](CC(=O)O)NC(=O)[C@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1	13803192	VXMVUSYMRFXJMC-NVQXNPDNSA-N	522.646	3.408	0	1	KGAF	
CC(C)[C@H](NC(=O)C(=O)Nc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F	26641674	OXBMTRWWDQBQMG-CYFREDJKSA-N	591.514	3.083	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C)C(=O)O	27903860	ZRFQYRWSJDQKRT-SFUUDZQWSA-N	653.821	3.303	0	1	KGAF	
CN1CCN(CCNC(=O)CC[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)CC1	27988583	SSGSQDWMTRVGLY-XMMPIXPASA-N	566.574	3.418	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CC=C[C@@H]1C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	28362622	UKYWKJIUBJGEDI-SLGBHXFTSA-N	568.759	3.364	0	1	KGAF	
NCC1CN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)C1	29040628	FIGRHFKKEQZCFS-UHFFFAOYSA-N	521.528	3.081	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)CCNC2=O)cc1	29488183	GSEOUHKVJXZNML-DEIZWQRYSA-N	605.732	3.408	0	1	KGAF	
COc1cc(C(=O)N2CCCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2=S)cc(OC)c1OC	40915164	WYYQIQKRKZSQPX-UHFFFAOYSA-N	504.561	3.011	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)C(=O)O	49793240	NETKTLRSKPVAQC-GSDHBNRESA-N	553.700	3.262	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)cc2F)C(=O)O1)S(=O)(=O)c1ccc(N)cc1	64436676	LGKNDIMWPBFDOA-ITHJLQSDSA-N	616.687	3.308	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1	66112883	LUXVAWOYSIATDT-NQDHLRQFSA-N	621.607	3.494	0	1	KGAF	
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	72161453	OZVBMTJYIDMWIL-QVKVAGHXSA-N	654.606	3.193	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1	82200161	KWYWGKKFLCXWDD-XZOQPEGZSA-N	528.583	3.415	0	1	KGAF	
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](C=C(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]21)C3(C)C	95545721	CSUVDMCOJFTFHZ-OGAQIQNESA-N	799.867	3.228	0	1	KGAF	
COc1cccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1	95600257	UASLWQYOELVMOC-XMERXJNXSA-N	564.726	3.352	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95700376	VVAWGODPWUSRRN-DYLHXGEVSA-N	539.654	3.298	0	1	KGAF	
CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95860584	WFLFJSWGMBRYGM-WSZYKNRRSA-N	566.721	3.107	0	1	KGAF	
C[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN2CCOCC2)c2ccccc2)C(C)(C)C)CSC1(C)C)C(C)(C)C	98208816	SJJQJWGUMHGALA-UOFFPLLDSA-N	795.060	3.026	0	1	KGAF	in-vitro
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	104390225	YNYUQFNKXQZRBY-SVBPBHIXSA-N	635.872	3.389	0	1	KGAF	
COc1cccc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC	104487219	KJLJUQJBOHNDEZ-KAYWLYCHSA-N	559.663	3.321	0	1	KGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2ccc3ccccc3c2)n1	104953513	QCWWLMGLHXZVSM-HHHXNRCGSA-N	542.636	3.301	0	1	KGAF	
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)N3Cc4ccc(F)cc4C3)CN2C1=O	150602795	JAZYEHHFYLONNR-FCHBRSNYSA-N	731.844	3.144	0	1	KGAF	
COc1cc([C@@H]2SC[C@@H]3C(=O)N4[C@@H](CS[C@@H]4c4cc(OC)c(OC)c(OC)c4)C(=O)N32)cc(OC)c1OC	169355813	BSESKALUIYIAGI-XASAACHHSA-N	562.666	3.337	0	1	KGAF	
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@](=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@@H](O)[C@@]1(C)O	209606462	BGNGOARIYWCZSI-OWZUSPDWSA-N	652.617	3.171	0	1	KGAF	
CCOC(=O)COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	221848831	OVFYQUXTBGMJAZ-UHFFFAOYSA-N	565.602	3.241	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1	238739099	UYEQZTLAJKTJML-BPVDGSMASA-N	652.693	3.429	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C	253651285	PFSHVBJLBKINQV-BXKOSDMPSA-N	534.701	3.379	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc(Br)ccc2F)C1	299881785	OQQVSCREPFUBES-FRGLQRNOSA-N	517.399	3.483	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1	299882518	PWSKULLFPNUDJX-QGDZQMKYSA-N	570.781	3.342	0	1	KGAF	
O=C1c2ccccc2[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cc(Cl)ccc21	587283932	DLDXETICKQSRFQ-OPDUNPQNSA-N	659.043	3.038	0	1	KGAF	
CC(C)(C)[C@@]1(c2cc(Br)ccc2O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284288	XTYHHFSGWAYWAW-VAAYFDLKSA-N	673.509	3.306	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccnc(Cl)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290090	HVSYXIZSAJIROA-WOJQIUKDSA-N	673.071	3.033	0	1	KGAF	
CC(C)(C)OC(=O)N[C@]12CC[C@](C)(C1(C)C)[C@@]1(C2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294907	JNKJKUIMKUQUBZ-AQHGAMNSSA-N	683.751	3.128	0	1	KGAF	
Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1	587297759	FTGMUMWDIUMJHI-BYXPOVJDSA-N	668.655	3.391	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Cl)sc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587315930	BUFFCDBUACNYDK-DBKRTDDHSA-N	597.425	3.006	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C[C@@H]2NCCC[C@@H]2O)(Cn2cnc3ccccc3c2=O)N1	587791175	FPRHMLRJOSZYDQ-REWANHELSA-N	515.427	3.231	0	1	KGAF	
COc1c(Br)ccc([C@@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1F	962045778	QQISEPUSYOGLNS-SONWIMMPSA-N	584.442	3.378	0	1	KGAF	
COCCS(=O)(=O)Nc1cc(-c2cc3c(c(O[C@@H](C)CN4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC	1857549224	RPZIXRBMHRKWST-IBGZPJMESA-N	563.717	3.426	0	1	KGAF	
CO[C@H]1[C@@H]2C(=O)c3c(O)c4c(c(C[C@@H](O)C(C)(C)O)c3O[C@@]23[C@H]2C[C@H]1C(=O)[C@]3(CC=C(C)C(=O)O)OC2(C)C)OC(C)(C)C=C4	2356386845	YACUINUOCLLMGT-RISPHTRKSA-N	626.699	3.383	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2C[C@@H]3[C@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]3(C)CC[C@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)[C@H]23)[C@H](O)[C@H](O)[C@H]1O	2356393513	MBONYXVHBCFMDH-BRHKFIDFSA-N	754.999	3.027	0	1	KGAF	
CC(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]23C)C1(C)C	2356473903	UZTOJMXJDIYVJE-KRBGVPPUSA-N	822.046	3.026	0	1	KGAF	
CC(=O)O[C@@H]1C=C2C[C@@](C)(C(=O)[C@H](O)C3=C(C)[C@H](OC(C)=O)C[C@@H]1C3(C)C)[C@H](OC(C)=O)C[C@@H]2OC(=O)[C@@H](O)[C@H](c1ccccc1)N(C)C	2356570960	BAMOWEPNOWRITR-SHABYNQLSA-N	683.795	3.390	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2cc[nH]c(=N)c2C2=CCC4=C2[C@@H](Cc2c[nH]c(=N)cc2C4)[C@@]1(C)O3	2356607077	PCOXUNZQURKHJN-WSFDGZTFSA-N	676.726	3.253	0	1	KGAF	
O=C1c2c(O)cc(O)cc2O[C@]12c1c(cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc13)O[C@]2(O)c1ccc(O)cc1	2356625281	GTOKLWWBRUCQMG-LOYHVIPDSA-N	570.462	3.402	0	1	KGAF	
CC=CC=C[C@@H]1O[C@](O)([C@H](CO[C@@H]2C[C@H](OC)[C@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](C)O2)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)[C@@H](O)[C@@H](O)C1(C)C	2356698322	REFUJNWZICDHTR-CJFXAUQQSA-N	964.156	3.174	0	1	KGAF	
CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4c(CO)ccc5c4CC=N[C@@H]5N)=C3C2)c1	2356838208	LRFFJLLPEPOOQT-GXZCNOBISA-N	602.732	3.390	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ncc(Br)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	61921753	RKFSXKIPRKFXIH-AVYPCKFXSA-N	521.412	3.237	0	3	KGAF	
CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C	61945042	NICKMDJSSVQJOA-RENKFEOJSA-N	530.113	3.384	0	3	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	100067031	AOUYWWJPLUTFAB-BAHSNTRVSA-N	586.634	3.396	0	3	KGAF	in-vitro
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCCN1CCCC1=O	4153164	AJUXEPHYBBLMCA-UKILVPOCSA-N	525.602	3.332	0	1	KGAF	
Nc1ccccc1CNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4201655	ZVJDEDRQUWEYJM-IXCJQBJRSA-N	544.652	3.430	0	1	KGAF	
CN1CCN(c2ccc3nc(-c4ccc5[nH]c(-c6cccc(OCCCC(=O)NCCN(CCN)CCN)c6)nc5c4)[nH]c3c2)CC1	26978702	WVBPBYBBEDVHAK-UHFFFAOYSA-N	638.821	3.020	0	1	KGAF	
Cc1nsc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)COC12CCCC2	28953519	DTYAWJGGKJDKPH-WGHHUXKWSA-N	662.809	3.095	0	1	KGAF	
COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(=O)(=O)C2CCCCC2)c1	28968563	AFMVYJGZMLXDSL-IZZNHLLZSA-N	502.677	3.011	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(O)CC4)c3)nn2C[C@H](O)CN2CCCCC2)C1	49780784	JNVCERQJFIFZRN-HSZRJFAPSA-N	645.814	3.282	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)NC1=O	49898672	CKEAPQMIPHEQRF-LVIOGHJBSA-N	634.818	3.475	0	1	KGAF	
CC(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O	71295669	XQCHBKZHGOEFPQ-IBGZPJMESA-N	501.427	3.430	0	1	KGAF	
CNC(=O)Oc1ccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)cc1Br	71296570	WLKPKWJBEUBAOG-NWSQWKLXSA-N	539.492	3.397	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)N(C)C1=O	73166169	UKTFKKQZZNIQCZ-QIDJRYDTSA-N	557.135	3.360	0	1	KGAF	
CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)CN(C)C)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C	84586903	LTCRWARLUWXHEF-ACRRQOBZSA-N	575.743	3.097	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95834122	DFBAPZSNBAKQTL-IZVMNLJQSA-N	619.737	3.476	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95856205	BIWNHCYYAWPRMW-JVAKCPTJSA-N	635.736	3.176	0	1	KGAF	
Nc1ncc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1	114979399	WBZUSSRCVZEXPT-QHCPKHFHSA-N	514.051	3.378	0	1	KGAF	
CN1[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]2(C(=O)Nc3cc(F)ccc32)[C@H]1CC(C)(C)C	221085398	UXISGYQRMSDIJD-CPESNJHYSA-N	532.056	3.431	0	1	KGAF	
CC(=O)Nc1ccc(CN[C@@H]2C[C@@H](N(C)C)CC[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	253664850	GXMWJFIHTJCCIL-RBZQAINGSA-N	533.595	3.151	0	1	KGAF	
C[C@@]12CC[C@@H]3[C@](C)(CC[C@@H](O)[C@]3(C)C(=O)O)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@@H]3C[C@H](O)[C@@]1(O)C2	255214285	GXXMOCUQFZJZRW-GBUSNYEASA-N	522.723	3.342	0	1	KGAF	
COc1cccc(F)c1CN1CC[C@@H](O)[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C1	261090728	DLVODAULAXDEPR-BJKOFHAPSA-N	514.561	3.391	0	1	KGAF	
COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(C[C@H]2COc3ccccc3O2)[C@H]4C(=O)NC2CCCCC2)c1	299807666	NBJXNCDEKOQBAB-BWMNVKJQSA-N	573.646	3.073	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(I)cnc4[nH]3)cccc12	586941105	FVLGOVZDPWHHEA-UHFFFAOYSA-N	507.357	3.260	0	1	KGAF	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4[nH]c(-c5nn(Cc6ccccc6F)c6ncccc56)nc(N)c-4n3)c2N)C1	586955719	UFTBQQLONCHEPX-UHFFFAOYSA-N	584.641	3.053	0	1	KGAF	
CS(=O)(=O)c1ccc([C@]2(CNC(=O)CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587360464	NPXRAUAARFPRFF-VPUSJEBWSA-N	541.553	3.170	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2C12C[C@@H](C(=O)O)[C@H](C(=O)O)C2	962998220	TUYLQELVSFOJDF-QZTJIDSGSA-N	515.946	3.406	0	1	KGAF	
CCOc1cc([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c(Br)cc1OCC(=O)Nc1ccccc1	963218765	JAEVPIJGNGSNCF-WOVHNISZSA-N	594.466	3.436	0	1	KGAF	
O=C(CC1CCC(F)(F)CC1)NCC(=O)N1CCN(Cc2cc(Cl)ccc2NS(=O)(=O)C2CC2)CC1	1857760227	DXLBYYOKHOUYDS-UHFFFAOYSA-N	547.068	3.220	0	1	KGAF	
CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)C[C@@H]4[C@]3(C)CC[C@]3(C)[C@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)[C@H](O)C[C@@]43C)C2(C)C)OC[C@@H](O)[C@H]1OC(C)=O	2356463215	SHMNNDAZBCNJJK-ZPLFNMBVSA-N	855.072	3.141	0	1	KGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)C=C3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356466240	YCYOSVKUIZDMEZ-UWBQQKJMSA-N	572.651	3.304	0	1	KGAF	
CC(=O)OC[C@H]1O[C@](CO)(O[C@H]2O[C@H](CO)[C@H](OC(=O)CCCCC(C)C)[C@@H](OC(=O)CCCCC(C)C)[C@@H]2OC(=O)CCCCC(C)C)[C@H](O)[C@@H]1O	2356489144	LSTSIOYSAFHODX-PDOLSTTHSA-N	762.931	3.477	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@@H]2CO[C@H](OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H](OC(C)=O)[C@@H]2OC(C)=O)OC[C@@H](O)[C@H]1O	2356587387	JDZUTRNFTHMPMQ-XPDRINDOSA-N	612.713	3.037	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2[C@H](O[C@@H]3CC=C(C(=O)O)C(=O)N3C)[C@@]3(OC2(C)C)[C@](C)(O)CCC[C@]3(C)[C@H]1OCc1ccccc1	2356708466	QSXDUAFEQVYDGG-CLMOABMVSA-N	571.667	3.207	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(CO[C@@H]2CCC[C@@](O)(Cc4ccccc4)C2)C(C(=O)O)=C3C1	2356708565	UUVPTVUTLXEJKP-AOWPAEPASA-N	636.834	3.040	0	1	KGAF	
CCNC[C@@H]1c2cccc(c2)Cc2ccc(O)cc2-c2cc3c(c4c2[C@@H]2Oc5c(OC)c(OC)cc(CNC)c5[C@@H]2[C@H]1O4)N[C@@H]1C=C[C@@]2(C(=O)O)O[C@@]1(O3)[C@H](O)[C@H](O)[C@@H]2O	2356730695	ATCOCOMPKILUJP-MKLPDCPXSA-N	821.880	3.447	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2	2356754474	GGHLNLJFKXWCKG-JFJYTDJESA-N	569.655	3.279	0	1	KGAF	
COCCNC(=O)[C@H](CCSC)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356762441	YCLRXILNNZIFNM-GGAORHGYSA-N	573.712	3.159	0	1	KGAF	
OCCCc1cc([C@@H]2Oc3c(c4c(c5c3CC[C@H](CO)O5)-c3ccc(O)cc3[C@H](Cc3ccc5c(c3)=CCN=5)C4)C[C@@H]2O)cc(OCCO)c1O	2356856157	RXTWJKQTJUUJCN-XIMGZCDYSA-N	693.793	3.080	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2	61947879	ZJSYKXMVEOUFIY-XLNZFTOWSA-N	517.671	3.411	0	3	KGAF	
CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccc(O)c(OC)c1	1660583	FWCLBJMXRRMPGA-LOSJGSFVSA-N	505.527	3.434	0	1	KGAF	
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)Cc3ccccc3)CCCNC2)C(=O)O)cc1	3977008	GSCDUHGSEPUEQF-NGQVCNFZSA-N	566.676	3.220	0	1	KGAF	
Cc1ccccc1N1CCN(C[C@H](O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(N)=O)C3)CC1	14141621	WNGWMWWYOSHKHO-QFIPXVFZSA-N	600.505	3.083	0	1	KGAF	
C[C@@H](NCc1ccccc1N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)CC1	28455468	RWXSDGHVYSBGSF-SKCUWOTOSA-N	563.146	3.498	0	1	KGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3OC)SCC(=O)N5)C4)c2n1	28817492	GFTADEQQOBFSHA-OAHLLOKOSA-N	516.583	3.164	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](NC(=O)[C@H](O)Cc2ccccc2)C2CCCCC2)cc1	28903431	DCNVUHVHEPXIIJ-WQOITCGXSA-N	587.765	3.415	0	1	KGAF	
CC(C)C[C@H]1C(=O)N2c3ccccc3[C@@](O)(C[C@@H]3NC(=O)c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2N1C(=O)CCC(=O)O	29568345	DNHAFPPLTSDAJQ-MCLZHFEDSA-N	635.677	3.243	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@]1(C)C[C@H](O)CC(C)(C)C1	34803079	RVUJRRBCTAYDMG-PZNASWHRSA-N	531.694	3.485	0	1	KGAF	
COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1COc1c(OC)ccc(F)c1F	34894478	PMCRAVNJJCHBOB-UHFFFAOYSA-N	508.430	3.452	0	1	KGAF	
CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1	43062884	YWWSGKYAMVMIMB-UHFFFAOYSA-N	527.633	3.313	0	1	KGAF	
CCCOC(=O)[C@H](C)N[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1	49071598	ZGCFELGHHZHRIZ-KIJBJPOISA-N	520.458	3.294	0	1	KGAF	
CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(NC(=O)CCC(=O)NCCc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O	49784493	VXXNUWWLPWLLIW-BSYZOHBLSA-N	730.867	3.182	0	1	KGAF	
CCOC(=O)C[C@@H]1O[P@@](=O)(OC[C@@H]2C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21	58513635	YOLJQHZMNWACNZ-QVUMTJPQSA-N	512.839	3.180	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(CC2=C[C@H]3C=CS[C@H]3S2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	58608563	RCVJADBDODGTDD-NDBHHTJDSA-N	719.852	3.100	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	82199332	IJNCVEGCIKLSIG-PKTZIBPZSA-N	527.618	3.033	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C	95693676	CQZVRHUHRGDROH-TWOQFEAHSA-N	564.652	3.453	0	1	KGAF	
CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95774281	ZOEMVRGQCOXOOR-HULNYRCFSA-N	527.728	3.195	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95832653	QGEKXHGAFFACPG-WOGXIUBCSA-N	538.601	3.148	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95833742	YTYKLMHRHBYYNG-WZOHSFFVSA-N	544.693	3.246	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1	95847861	WJHODSHFSGDTTO-RPPIVITFSA-N	526.609	3.487	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95852578	QUHWMHIEAURXFS-DQCZWYHMSA-N	601.747	3.337	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccncc2)O3)cc1	95857496	VIFDCVGSJWJUQF-SGQNLQFHSA-N	566.724	3.472	0	1	KGAF	
CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1	95898895	ZQAIRSWGSLNDJM-PNLZDCPESA-N	553.530	3.337	0	1	KGAF	
CC(C)N1CCC(C(=O)Nc2c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1	98208159	OSTBNMJDSAVEFJ-JFJWUYLVSA-N	696.219	3.280	0	1	KGAF	in-vitro
CN1CCCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(Nc4ccccc4Br)c(=O)c3=O)c2O)CC1	101113457	CLGGTZJCSIDOGZ-UHFFFAOYSA-N	569.865	3.218	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	150528925	ROOGAFNCGGSPCK-KAYGJDHNSA-N	738.927	3.001	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(N)=O	150608252	PPVCUUCYVQJVJU-VSVHVJKWSA-N	909.094	3.350	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@H]1C	150608545	JXOFEBNJOOEXJY-HWQGYGRJSA-N	879.109	3.096	0	1	KGAF	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(CO)CC[C@]3(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]21C	255275531	WFBRNEFMHKPSKX-CBFMSKQISA-N	634.851	3.465	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)CC[C@H]1C)C(C)C)[C@H](C)OC(C)=O	299809168	GQNWAMVWAYLDGZ-GTJFJCBYSA-N	749.991	3.131	0	1	KGAF	
Cc1ccccc1NC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@H]4C(=O)C[C@@]4(C)[C@@H]5C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]54)C3)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	299845623	FLMUQBLCIRVUOK-VRQSWBBOSA-N	888.061	3.186	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1	299878926	JYTFMBHUOKQGLH-JIMJEQGWSA-N	564.683	3.071	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1	586933509	UAHMVXAIYWVHLT-UHFFFAOYSA-N	532.626	3.059	0	1	KGAF	
CC(C)(C)OC(=O)n1ccc2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc21	587299253	QIEANSWELBDXPR-PUJFXAHDSA-N	661.660	3.375	0	1	KGAF	
COc1ccc2c(c1)[C@]1(C[C@@H](c3ccccc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313323	FXHGOJHDUFIMHF-RSPJZRMWSA-N	670.667	3.324	0	1	KGAF	
CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCNCC3)nc21	587726807	KXBATYGYSNVYQP-YEBMWUKDSA-N	534.405	3.118	0	1	KGAF	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1	587789779	AQBORSNFYYGAAG-IVZQSRNASA-N	544.425	3.498	0	1	KGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3cccc(CN4CCC5(CC4)OCCO5)c3)(C3CCCCC3)N2C(=O)[C@@H]2CCCN12	963213280	GTZLXKRMGPZIOH-IUEKTVKYSA-N	559.711	3.330	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CC[C@H]3CNC[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772599255	UNRZQZZAYNUPTO-HOTGVXAUSA-N	570.988	3.168	0	1	KGAF	
C[C@H](c1nc2ncccc2c(=O)n1C1=CC=C(O)[C@H](O)[C@@H]1O)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1	1857582881	DYQQUJTVAYSORL-KBEBOQJUSA-N	609.561	3.436	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1	1857622421	AKYUFOZFLOQQQL-AVHIJVTGSA-N	620.832	3.497	0	1	KGAF	
COC1=C(CO)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@@H]5N4[C@@H]3CC[C@]5(O)[C@@H]3C=CC[C@H](C)C3)[C@@H]2[C@H]1CO	2356293501	NBARSXZEHHLLFC-WSKQQCNPSA-N	537.653	3.075	0	1	KGAF	
CC(C)=CC[C@H](O)C(C)=C[C@@H]1C(=O)[C@@H]2CCC[C@@H]2[C@H](C)[C@]1(O)CC=C(C)[C@H](CC=C(C)C)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2356479103	COXASWQGDUJOQF-WGHHKNNDSA-N	750.967	3.390	0	1	KGAF	
CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@]4(C)C5=C(CC[C@H]4C3(C)C)[C@]3(C(=O)O)CC[C@H]([C@H](C)CC[C@](C)(OC(C)=O)C(C)C)[C@@]3(C)CC5)O[C@H](CO)[C@H](O)[C@H]2O)O[C@@H](CO)[C@@H](O)[C@@H]1O	2356505989	WMOIUTVCNAQFAG-SHDKTMSTSA-N	896.125	3.348	0	1	KGAF	
CCCC[C@H](CCCO)[C@H](C[C@H](OC(=O)CNC)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O	2356636452	IVULXKQCUWIZQZ-NIYJGHKDSA-N	536.710	3.345	0	1	KGAF	
CC(=O)OC(C)(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(O)C[C@H](O)C[C@H](O)[C@@H]4[C@H]3CC[C@@]12CO	2356797587	ODGFEMSHHBAVMW-KIZJRUMHSA-N	510.712	3.039	0	1	KGAF	
C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1	777368	TVLGRKYJPDMRQK-DFHRPNOPSA-N	526.637	3.119	0	1	KGAF	
COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCS(=O)(=O)O)c2)cc1	3952882	GNKXKTKCZOIGSL-SSEXGKCCSA-N	614.625	3.496	0	1	KGAF	
COC(=O)[C@@H](NC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)C(C)C	5582549	PWQMINNTSNNXRJ-QHCPKHFHSA-N	546.049	3.022	0	1	KGAF	
COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C	14947300	COLCPJSXGNKCEG-CUNXSJBXSA-N	582.679	3.199	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(F)F)C(=O)NCCc1ccccc1Cl	27099130	OPACFFJINGAWIU-PCCBWWKXSA-N	619.106	3.428	0	1	KGAF	
CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCC(F)F)c3)[C@@H]2O)c1	59048971	OKTQFOQHXKETNN-YQOVMPOYSA-N	514.610	3.456	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)n2cc(nn2)[C@@H]2CCCN2C1=O	59780761	AYZVKYKMXAPCDF-DZUOILHNSA-N	570.694	3.450	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC4CCCC4)ccc32)cc1	71331790	RLFLMXRXBBBBRW-KAYWLYCHSA-N	538.714	3.100	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1	71334075	KOPYHSKMDVXZJU-SXOMAYOGSA-N	538.714	3.054	0	1	KGAF	
CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C[C@@H](O)[C@](C)(O)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3	72283843	DIYOMPRXWIVKHX-UAGNNUEWSA-N	576.727	3.354	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95608828	CPUSLIQWJPPCAC-DMMNGFIZSA-N	798.933	3.342	0	1	KGAF	
O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1	95677469	IBEFNTNFDPOULD-XPGWFJOJSA-N	505.395	3.026	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H]1C	95687908	HBGRBISSXVZFFG-AXHZCLLHSA-N	512.607	3.310	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95826129	JWBUATZCGKEOBS-LJKQEARRSA-N	605.758	3.215	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC2CC2)O3)cc1	95832633	QXAOQHVOPCCVBV-ISCCLHIJSA-N	529.703	3.287	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c(NC(=O)C3CC3)cccc2C1=O	95833679	AIXLPKOKBZXXLV-FUMQJTLXSA-N	509.603	3.116	0	1	KGAF	
O=C(Cn1c(=O)n(-c2nccs2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)NC(c2ccccc2)=NC1=O	96175854	OYLRKUYFUWIGPJ-LJAQVGFWSA-N	534.601	3.301	0	1	KGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](CN1CC2)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1	100406028	BENLNNHVUOCUNH-BSWQBHCVSA-N	510.587	3.275	0	1	KGAF	
CC(C)C[C@H](N[C@@H](C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12)C(=O)NCCN1CCOCC1	113882337	CZXLKXIBENLKBB-AZGAKELHSA-N	584.117	3.330	0	1	KGAF	
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCN[C@H](CCO)C(=O)O)c1	205513751	DTTYAFWXCJLSCM-CQSZACIVSA-N	508.305	3.436	0	1	KGAF	
C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CCNC(=O)OCc1ccccc1	299876653	GBWOQXMRGHIUNU-LPPUWEFUSA-N	539.673	3.284	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)[C@H](O)c3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	299884992	UTYDUDSENYHSIS-MNWOHZOFSA-N	575.662	3.346	0	1	KGAF	
O=C(O)c1cccc2c1[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc(Cl)ccc1-2	587286678	SBTCBYMFCNPYIH-PJQFBJQMSA-N	675.042	3.172	0	1	KGAF	
CC(C)[C@@]1(Cc2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287453	XYQBOQMNCDRWMP-JQEKMVKZSA-N	613.059	3.187	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(Br)cc2F)(C2CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289082	BUEYSTFJQQNFLI-JUFZNOTOSA-N	659.457	3.103	0	1	KGAF	
CCCCC/C=C/CC[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312342	NJCVVCWEIHFUAB-TVZDRHCSSA-N	570.635	3.181	0	1	KGAF	
CC(=O)C[C@@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318792	HYUUECMALBGBAL-KRWIONHFSA-N	724.715	3.090	0	1	KGAF	
Cc1ccc([C@@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587321525	SWHMDMSERMSXLL-VXUDEVRBSA-N	670.667	3.155	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)c3ccc4ccc(C)nc4c3O)cn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	653739060	NOJZHCJKCFAVDW-ZHTDWIAYSA-N	641.655	3.071	0	1	KGAF	
COC(=O)[C@]1(CC[C@]2(C)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)CN(C(=O)OC(C)(C)C)CCC1=O	963684426	DSFLJNXKNJKEMC-KZWKGFQFSA-N	637.730	3.165	0	1	KGAF	
O=C(O)C1=NN(c2ccc(Cl)cc2)C=C[C@]12N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc12	963700197	CNRIRHOMRPDMLF-NDIVSWGXSA-N	560.994	3.042	0	1	KGAF	
O=C(Nc1csc(-c2nncn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CCN3C(=O)OC[C@@H]3C2)cn1	1772648262	AFELNRHIXXVTNY-KRWDZBQOSA-N	558.628	3.088	0	1	KGAF	
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1	1857605740	MCUMFZUFWVTXFD-KYJUHHDHSA-N	689.858	3.217	0	1	KGAF	
CN(c1cccc(CN=c2[nH]c(Nc3ccc(OCCCOCCC(=O)NCCOc4cccc5c4C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O	1857607667	ATTMBNXPUWOYNQ-HKBQPEDESA-N	896.902	3.441	0	1	KGAF	
C[C@H]1C[C@]2(O[C@H](O)[C@]3(C)C[C@@H]23)O[C@@H]2C[C@@]3(C)[C@@H]4C[C@H](O)[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	2356333508	SJWFVJQRLFKNKC-RRSPBXAPSA-N	632.835	3.327	0	1	KGAF	
COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@]4(C)C[C@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	2356580299	SFDCJCLBKPVTLL-BIBASASUSA-N	692.887	3.270	0	1	KGAF	
CC(=O)OC1=C(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)C(CO)=C[C@H](OC(C)=O)[C@H]2C[C@@H](OC(C)=O)C(C)=C([C@@H]1OC(C)=O)C2(C)C	2356588479	WSNAVAQCPMPRBC-SKEMALGGSA-N	636.691	3.167	0	1	KGAF	
CC[C@H](C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@H]([C@H](O)c2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C	2356671801	LXADJSSMLIATRP-WPANOKLWSA-N	564.727	3.260	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](OC(=O)C[C@H](N)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	2356741886	YNAFMBLTFSPCAE-SLXUNEGYSA-N	733.811	3.294	0	1	KGAF	
O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)N(CCc2ccccc2)C1=O	59187115	RWKZINALKSVZBZ-JSOSNVBQSA-N	580.729	3.251	0	3	KGAF	
CC[C@H](C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O	95546074	OKEKLOJNCOIPIT-QHPDAIBNSA-N	833.928	3.468	0	3	KGAF	
CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	768246	XVFJTTWLBDAHLW-AREMUKBSSA-N	566.724	3.379	0	1	KGAF	
Cc1cc(C)c2c(=O)n(C[C@@H](O)CN(Cc3ccccc3)C[C@@H](O)Cn3sc4nc(C)cc(C)c4c3=O)sc2n1	1659365	PHNZSZARZOGBKP-ZRZAMGCNSA-N	579.748	3.387	0	1	KGAF	
CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1	13780011	QNGCLIBDFQODIR-FYBSXPHGSA-N	518.658	3.347	0	1	KGAF	
CCCc1cc(=O)n(CCNC(=O)NC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	26172087	RBDAOGSSQXGWTC-UHFFFAOYSA-N	556.671	3.490	0	1	KGAF	
O=C1O/C(=C\Cn2cc(I)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1	26641387	RGHGJHIODOIVDB-ODLFYWEKSA-N	558.328	3.227	0	1	KGAF	
O=C(CN1CCC(NS(=O)(=O)c2ccccc2)CC1)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1	27101890	AIUQNVGODUWATC-IZLXSDGUSA-N	536.673	3.421	0	1	KGAF	
CC(C)OC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)O[C@H]1c1cccc(C(=N)N)c1	28220439	MPIZHZHLXIHDRD-NOZRDPDXSA-N	522.627	3.341	0	1	KGAF	
COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12	36774682	UQUFRFSCUYVXBM-CTOPJWKISA-N	655.796	3.263	0	1	KGAF	
COc1cc2c(cc1OCCCSc1nnc3n1S(=O)(=O)c1ccccc1N3C)N=C[C@@H]1CCCN1C2=O	44352204	VLLUDOIRAJMJQA-INIZCTEOSA-N	554.654	3.487	0	1	KGAF	
CC(C)(C)C(=O)OCOP(=O)(C/C=C\Cn1cc(Br)c(=O)[nH]c1=O)OCOC(=O)C(C)(C)C	66102121	AXRHIHFEZSPVLG-FPLPWBNLSA-N	553.343	3.175	0	1	KGAF	
OC[C@H]1O[C@@H](C(c2nc(-c3ccc4ccccc4c3)no2)c2nc(-c3ccc4ccccc4c3)no2)[C@H](O)[C@@H](O)[C@@H]1O	84731192	XBGDCAQQBXUPCF-INFWBLCHSA-N	566.570	3.067	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@H]1CN(C)CC1CC1	95835918	JSDMQXJTQZGOQF-FIKGOQFSSA-N	507.678	3.111	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C1=O	95838096	JCPCFJDTVBCPKG-STSQHVNTSA-N	572.709	3.174	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95848180	QUHWMHIEAURXFS-RZIGYZOXSA-N	601.747	3.337	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O3)cc1	95856321	HJQIIGSKSQOFKI-ZYLNGJIFSA-N	546.690	3.066	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95856731	UCFUIHLHJQJJKY-NPKFRGRUSA-N	595.718	3.497	0	1	KGAF	
O=C1[C@@H]2[C@@H]3CC[C@H](C3O)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1	100054235	VKVBDORNIIAKBR-BQGSHDAWSA-N	508.688	3.227	0	1	KGAF	world
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	104368241	NVUBBMLQKYXZNC-MUEKUWCCSA-N	543.064	3.347	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	104529268	KRFNPJQBLUQDOZ-PUHABZHSSA-N	551.684	3.294	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCc2ccccn2)cs1	104944972	LZSFEKWKSBGENC-NRFANRHFSA-N	528.656	3.315	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCC3CCCCC3)cs2)c1	104959553	PBGYIBPQZOURFY-OAQYLSRUSA-N	534.704	3.449	0	1	KGAF	
COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cscn5)C4)c3C2)cc1C(F)(F)F	113828068	PGXPZVNPCSHLOI-AWEZNQCLSA-N	506.510	3.212	0	1	KGAF	
COC(=O)C[C@@H](NC(=O)CNC12C[C@@H]3C[C@H](C1)CC(NC(=O)[C@@H](CCCCN)NC(=O)OCC1c4ccccc4-c4ccccc41)(C3)C2)C(=O)N[C@H](C(=O)OC)C(C)C	195347111	VOCAMHMGGUIVNV-CQJVKYLRSA-N	816.997	3.182	0	1	KGAF	
COc1cc(CN(C[C@@H]2C[C@@H]2C(=O)O)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O	217407004	PUCOVLPZXCAODS-TZYHBYERSA-N	522.598	3.442	0	1	KGAF	
CC[C@@H](C)C(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O	238782185	KDIAAIVCIAWYMP-ZLHHFEHPSA-N	718.793	3.483	0	1	KGAF	
C[C@@H]1CC[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)(C)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O	255263255	RRIMLWHUVCZACL-OFRCXDIXSA-N	634.851	3.463	0	1	KGAF	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O	299862768	NXFNNHLGYYKVIN-DYLMPHRMSA-N	897.819	3.175	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc4nc(O)[nH]c4cc3[nH]2)NC(=O)OC(C)(C)C)cc1	586932594	CAOJPRYOOMTYQE-INIZCTEOSA-N	570.676	3.172	0	1	KGAF	
Cc1ccc(C)c(-n2cccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587298498	OSLRYOOCUKNHFF-CUOCVEGISA-N	615.635	3.045	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C=C(c4ccccc4)Oc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587321452	SPUOUCVBEVVBMM-VBCOLLMZSA-N	638.625	3.225	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC	587756068	CRQMJTWAUNSFEZ-ZAMGYDSWSA-N	517.355	3.231	0	1	KGAF	
CC(C)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C	607741198	GNFSXCKJFKXYTD-TVQWTUMOSA-N	534.682	3.377	0	1	KGAF	biogenic
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(CC(=O)c1ccc2c(c1)OCO2)C(F)(F)F	961949932	LRJHKXWLQTVQBO-FOUYOVOOSA-N	611.573	3.138	0	1	KGAF	
C[C@]1(c2cccc(S(=O)(=O)N3CCNCC3)c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962642865	VEQFUGNDUIWWQA-UHSQPCAPSA-N	502.684	3.291	0	1	KGAF	
CCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)C4=Cc5cc(Cl)ccc5S4(=O)=O)CC3)c(=O)oc2c1	1857570496	VZMXZFGUIKEBDN-UHFFFAOYSA-N	556.040	3.405	0	1	KGAF	
CC(=O)OC[C@@H](C)CCC[C@@H](C)[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=C1C[C@H]3O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O	2356306368	LRSSPUDWEXUPDK-BMHBFHQASA-N	680.876	3.269	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(C)=O)[C@H](OC(C)=O)[C@]12O)[C@@H]1[C@H](C[C@H]3C)[C@@]1(C)COC(C)=O	2356529943	XMPGMPGSZRUCAL-ODSQBCEVSA-N	572.651	3.017	0	1	KGAF	
COC(=O)C1CCN(C(=O)[C@@H](C)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1	2356762007	RGTRNUSGMWSLPM-HXOBKFHXSA-N	581.666	3.075	0	1	KGAF	
CCCC[C@@H]1OC(=O)CCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)C1(C)C	2356785264	SDJBPKPHAINOQW-DROSFRCNSA-N	587.758	3.413	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O	2356865630	WCRCHLPWAKAILY-RCYTZTELSA-N	868.111	3.115	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1cccc2ccccc12	61945867	WIMCLPXWPPGBKL-FHAGJXEFSA-N	509.607	3.087	0	3	KGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CCN(Cc2nccs2)CC1	95796368	IAWRNXOODRNTQS-JOCHJYFZSA-N	510.660	3.469	0	3	KGAF	
O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OCCCCc2ccc(Cl)cc2)(C(=O)O)C[C@@H](O)[C@H]1O	13760879	RNXLLTKDJTXNAP-GSTBBQIISA-N	504.963	3.349	0	1	KGAF	
CCN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1	26175139	RYYBIXFSKONWMM-UHFFFAOYSA-N	500.024	3.050	0	1	KGAF	
CS(=O)(=O)N(c1ccc(CCN(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O	26268922	VJUMHZNLYZLHJT-UHFFFAOYSA-N	516.641	3.386	0	1	KGAF	
CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC	26379085	GLVMEDLGIQJVEO-SHZNSVIDSA-N	547.737	3.462	0	1	KGAF	
O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=NC[C@@H](O)CC3)c2)CC1)c1cnc2ccccc2c1	28374172	BPHOLQPIRGUPKO-AHWVRZQESA-N	543.624	3.384	0	1	KGAF	
O=S(=O)(N[C@@H](Cc1ccc([C@@H]2CC(O)=NS2(=O)=O)cc1)c1ncc[nH]1)c1cccc(C(F)(F)F)c1	28977351	WHKVCJHBYDWODM-ROUUACIJSA-N	528.534	3.422	0	1	KGAF	
COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2	40848256	KKPGTCOUMOPLRX-UHFFFAOYSA-N	520.619	3.455	0	1	KGAF	
CC(C)(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCOCC2)cc(N2CCCCS2(=O)=O)c1	49605326	PYVMCJNONZSUBQ-WUFINQPMSA-N	572.772	3.298	0	1	KGAF	
CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3CCCCC3)N2C1=O	59790604	LQANNGJZHGHHEB-HJPBWRTMSA-N	617.791	3.445	0	1	KGAF	
COc1ccc2c(c1)[C@@H](CC(=O)N[C@H](C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(C)cc1)[C@@H](C)O)CC2=O	64527173	XTNVDVZDMWYKHD-NGROLQHYSA-N	585.701	3.363	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1	82214218	UHEQTGGKQNGQTC-AHWVRZQESA-N	504.583	3.183	0	1	KGAF	
COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1	84617223	VBTLLHLRUQGTQC-UHFFFAOYSA-N	503.650	3.185	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccs1	95541942	GRQGOTDUULJPEJ-ZISMCVCOSA-N	804.020	3.283	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95824469	WPRRAVISHZMZQM-URCRQUEMSA-N	637.727	3.235	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95825996	PPWODYDMFVHKPN-HIRWGAFWSA-N	600.738	3.382	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95852686	VVANIYUOJDKOTI-CUMRGQLISA-N	575.622	3.447	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl	95886455	XQNRAEHEBWFOEQ-SKWRMQMOSA-N	505.974	3.327	0	1	KGAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1	95906721	VGQFQZNWVHFZFM-XFAFFCHDSA-N	516.550	3.328	0	1	KGAF	
NC(=O)CC12CC3C[C@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2	100628237	OGDCZZKWKHHVSL-OVOUHGDOSA-N	633.819	3.434	0	1	KGAF	
CC(C)(C)OC(=O)CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](NS(C)(=O)=O)CC3)n2)CC1	100628594	KTPVMZUCGDVJFH-ZRZAMGCNSA-N	625.796	3.463	0	1	KGAF	
COc1cccc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC	104487093	PNJOTHDPMCJWIX-CLJLJLNGSA-N	545.636	3.279	0	1	KGAF	
COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc3[nH]cnc23)cc1F	113151456	NWZHYXFPQUNWDY-LSDHHAIUSA-N	555.640	3.036	0	1	KGAF	
COc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCN(C)C)cc3)cc2)nc1N1CCOCC1	118213458	QJOJDWWYCMVKHG-UHFFFAOYSA-N	533.633	3.314	0	1	KGAF	
NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCN(C(=O)OCc2ccc(C(=O)O)cc2)CC1)C(=O)NCCCc1ccc2ccccc2c1	150546818	NBAXFTCVRPLXBN-XDSPJLLDSA-N	887.880	3.246	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150563262	JIDCQMLFDUZVGM-MJBRQPNESA-N	908.151	3.229	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5CC(C6=CC(=O)O[C@H]6O)=C(C)[C@@H]5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32	169301726	WAYQENSGHSXFCW-YOCVSXDUSA-N	628.715	3.332	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1	169729357	PHGDNPOOFYBGFL-NZRMIDSZSA-N	797.991	3.221	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2cccs2)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)cc2)cc1	206147914	QICJOCRBSRBUHC-WUFINQPMSA-N	585.730	3.386	0	1	KGAF	
COC[C@H](O)Cn1cc(-c2ccc3cnc(Nc4ccc(C(=O)N5CC(OC)C5)cc4OC)cc3c2)cn1	223661367	ZBLMXBHMBBWVKB-HSZRJFAPSA-N	517.586	3.329	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC	299876038	DYWKRJNQBJTUMC-SFGWALBWSA-N	505.011	3.087	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Cl)cc(F)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127735	CIAZPUFSGIWWQA-AMEOFWRWSA-N	890.248	3.498	0	1	KGAF	
C[C@H](CC(=O)O)C[C@@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281194	AJPWWIJYWPVKOE-QHCZKRNUSA-N	701.519	3.055	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccccc4)c(F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289101	BYPLADQGEJNXIR-HJSWHDQHSA-N	616.594	3.443	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc4cc(F)c(F)cc4nc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292395	GAWZVXPUXOMZOZ-MZDYBEBFSA-N	643.979	3.117	0	1	KGAF	
COC(=O)c1cccc(-c2cccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587306077	HPMNYQCTHUCBDN-VXUDEVRBSA-N	670.667	3.265	0	1	KGAF	
CC(C)(C[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)c1ccccc1	587310682	JMQAWZAUFFNYAG-PMZIPTTOSA-N	592.641	3.023	0	1	KGAF	
Cc1cc(O[C@H](C)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(C)c(C)c(=O)oc2c1	587315358	MOTODQJZAORORH-VTSCBUDPSA-N	690.698	3.154	0	1	KGAF	
CCc1oc2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2c1C(C)=O	587316979	SENQOUDVPGXKDF-KRTLBNQGSA-N	646.645	3.323	0	1	KGAF	
C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1	653737497	NODOLTRBPIFGCQ-DTVVBGQHSA-N	606.805	3.107	0	1	KGAF	
COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4cccnc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2N(C)C)CC[C@]314	1772644954	NTQDODLAHHXYJH-LJUPUSLDSA-N	630.767	3.240	0	1	KGAF	
CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/c2ncccn2)CCc2ccccc2)CC1	1857552544	LRYRPRADEHZOOS-OFIGOYSMSA-N	512.658	3.176	0	1	KGAF	
Cc1cccc(Cl)c1C[C@@H]1CN=C(NN(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O	1857637370	NCMOEUQYAGPBBV-HXUWFJFHSA-N	522.053	3.153	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3nc(CC(=O)N5CCOCC5)cs3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	1857644404	YUTDTWIOKGZAEG-DWJNZRAMSA-N	609.657	3.084	0	1	KGAF	
CCCC[C@@H]1C(=O)O[C@H]([C@H](C)[C@H](O)CCCNC(=N)N)[C@H](C)C=C(C)CCCC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@H](O)C=C(C)[C@H](O)C[C@H](O)CCC[C@H](O)CC[C@@H](C)[C@@H]1O	2356702958	DZHBSACGXURSOI-PETROIEJSA-N	918.264	3.214	0	1	KGAF	
CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O	66157609	RNGBIRVCMGFLJR-PPWNQPCRSA-N	542.673	3.246	0	3	KGAF	
CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C(C)C	14965626	XESKRTWBOYRKRZ-QDNWXXHKSA-N	614.743	3.379	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1[P@@](=O)(OC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)NCC(C)C	26000232	CQUPDLMNSMWCST-ICMRALABSA-N	694.811	3.047	0	1	KGAF	
COc1ccc(OC[C@H](O)CN2CCN([C@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)CC2)cc1	26161942	QSWVZGWTRXSHTG-NAKRPHOHSA-N	507.606	3.249	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)OC1=O	27653095	HHNHRFWUTDSIPH-SSUZURRFSA-N	573.731	3.023	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2nc(N(C)C)oc2c1	28523230	YTQIYSKRIPWEKT-RQPPUJIYSA-N	616.737	3.000	0	1	KGAF	
CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)NCCc2ccccc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	29549527	HZCXELQXYUFNCN-NDEPHWFRSA-N	644.725	3.389	0	1	KGAF	
COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)c2cc(OC)ccc2OC)cc1	44387386	SFHIUFZIHXCGMY-SANMLTNESA-N	546.620	3.331	0	1	KGAF	
CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccc(I)cc3)c3cc(Cl)ccc3n2)CC1	49771881	GTJYHMIJNLKPCW-UHFFFAOYSA-N	586.887	3.493	0	1	KGAF	
CC(C)C1=CC(=O)[C@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1	49889480	CNZWIBJPXRQCLH-KRGQMLRESA-N	616.792	3.464	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)cs1	82069032	PZWOENPLUMHRFC-SFTDATJTSA-N	506.628	3.335	0	1	KGAF	
CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82208215	VBJYGQMNSKOPLP-CCDWMCETSA-N	517.667	3.002	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1	82214163	PBJQZEXILNVRMI-KAYWLYCHSA-N	518.610	3.112	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95541769	YCORHQFIUPALIG-SUHKKICHSA-N	776.980	3.439	0	1	KGAF	
Cc1ccccc1NC(=O)NCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O	95541832	IPCYTZBCFJQCQL-KRFMAMIKSA-N	812.925	3.171	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95611935	CPUSLIQWJPPCAC-CNXWETTNSA-N	798.933	3.342	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1cccc(F)c1	95703190	QVNQHTMXBCFPJC-OWOAZTCBSA-N	598.697	3.130	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@H](C)O3)cc1	95781672	HRANYFDCXZEPRE-RXDUGQIKSA-N	721.899	3.346	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccncc2)O3)cc1	95824625	WYZZDAWEWLOQIJ-QLVXXPONSA-N	582.723	3.172	0	1	KGAF	
CCOC(=O)CNc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C	101037662	OGFBGXULTNAQFC-UHFFFAOYSA-N	512.588	3.289	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2	104371017	XCRJYSAFZAOXCT-RCXJIHSJSA-N	557.780	3.475	0	1	KGAF	
O=C(NCCCC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N[C@@H]1CCCCNC1=O)OCc1ccccc1	104963615	ZCMZHNZWMAUIKC-PKTZIBPZSA-N	605.648	3.050	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	165630531	AYCAUYHPWFIXKO-KYJUHHDHSA-N	725.913	3.377	0	1	KGAF	
COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1	169305618	QNISEZCVXPRNND-VZGMMLBQSA-N	564.727	3.211	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C	169324999	DLVFMDJVJLFXDL-JLVLYQIOSA-N	860.107	3.178	0	1	KGAF	
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C[C@H](c1ccc(Cl)cc1)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287011	UKRXFIMXWOOUGO-RJCYRQCSSA-N	599.032	3.112	0	1	KGAF	
Cc1cccc2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(Cl)nc12	587289304	FAHAQMGTQUJOTR-JIDFXKJNSA-N	622.026	3.147	0	1	KGAF	
CC(C)[C@]1(c2cccc(Cl)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289854	GKKSVOMPLJBOOB-UGECXMDZSA-N	617.022	3.240	0	1	KGAF	
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COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587845007	QCFWBJPMSAAECQ-RUZHSPGZSA-N	523.833	3.257	0	1	KGAF	
CN1CC[C@H](N(C)CC2CCN(c3nc(N(C)CC(N)=O)nc4scc(-c5ccccc5)c34)CC2)C1	653754877	DNCYBALWUCZKJU-NRFANRHFSA-N	507.708	3.132	0	1	KGAF	
COC(=O)C[C@@H](C(=O)OC)[C@@]1(c2cn(-c3ccc(Cl)c(Cl)c3)nn2)NCCc2ccc(C(=O)N(C)C)cc21	962935131	YLHJKKGFHPIQIC-SIBVEZHUSA-N	560.438	3.018	0	1	KGAF	
N=C(N)Nc1ccc(C(=O)Oc2ccc(CCN(CC(=O)O)C(=O)Cc3cccc(C(=O)O)c3)c(Cl)c2)cc1	1772582728	CJOJWDDLQJHGLU-UHFFFAOYSA-N	552.971	3.261	0	1	KGAF	
CCNS(=O)(=O)N1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1	1772602013	STKJVTXELXUVTE-UHFFFAOYSA-N	509.510	3.053	0	1	KGAF	
CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O	1772616922	PBPXEAHPKCTEAW-KMSCUOMXSA-N	888.833	3.395	0	1	KGAF	
CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1	1857604918	MMZVTDNLAMVJMB-BUXKBTBVSA-N	532.844	3.298	0	1	KGAF	
CC(C)CCCC[C@@H](C)CCO[C@@H]1[C@@H](CN)O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@H]1OCC[C@H](C)CCCCC(C)C	1857773014	JCSIZAAVTCADQS-IPCCZSHASA-N	630.956	3.418	0	1	KGAF	
CCN1C[C@]2(CC)[C@@H]3C[C@H]4[C@H](OC(C)=O)[C@@]56CC[C@@H](C[C@@]5(O)[C@]3([C@@H](OC)C[C@H]2O)[C@@H]41)[C@H]6OC(=O)c1ccccc1	2356356228	YROYERYZKWCGSI-RUQCZHSSSA-N	553.696	3.191	0	1	KGAF	
COC(=O)C1=C2Nc3ccccc3[C@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@@H]6CCN6CC[C@]8(c9cccc(OC)c9N(C4)[C@]58O)[C@H]67)[C@@H]4OCC[C@@]4(C1)[C@H]23	2356549980	OAWSGPFBYAPTDU-JDVZDHBISA-N	748.877	3.007	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)C(C6=CC(=O)OC6)=CC[C@@]45O)[C@@]3(C)C[C@@H]2O)O[C@@H](C)[C@@H]1O	2356608809	IHMOHRFETWTCGG-KQROLXCESA-N	532.674	3.030	0	1	KGAF	
C[C@@H]1C=CC=CCCC=CC=CC=CC=C[C@H](O)C[C@H]2O[C@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O	2356668447	QEJJLDJLCQGXFK-JGNCTXEHSA-N	764.950	3.147	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356711252	QIIAHRYZRXDYGH-IFSBQRLASA-N	631.818	3.370	0	1	KGAF	
COc1c2c(c(C)c3c1[C@H](OC(C)=O)[C@@H]1[C@](C)(C[C@@H](O)[C@@]45O[C@@](OC)(CC[C@]14C)OC5(C)C)O3)COC2=O	2356717232	LAWHMUYVIUCKNM-ISIKBTIFSA-N	532.586	3.475	0	1	KGAF	
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(N)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C	2356791243	IMSYIYUBXNRUQG-KCVUTVIESA-N	506.596	3.104	0	1	KGAF	
CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C(Cc4cccc(C(N)N)c4)=CN=C3C2)c1	2356841341	NHKJOZHCQYUHBZ-AZGAKELHSA-N	548.684	3.229	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O	786791	KLYYREWMDLRRPL-URLMMPGGSA-N	554.691	3.450	0	1	KGAF	
COc1cccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)O2)c1	14951412	VHHGFQQTNGLIIJ-NHKHRBQYSA-N	595.718	3.456	0	1	KGAF	
COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNS(=O)(=O)c3ccc(O)c(C(=O)O)c3)c3ccccc3)oc12	27199070	DRIYGXGXJAEILB-OFNKIYASSA-N	653.666	3.315	0	1	KGAF	
CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CC[C@@H]2C=CC=C[C@@H]2C1	27326677	LXQHAGZZTQHHEO-YAOOYPAMSA-N	552.716	3.362	0	1	KGAF	
COc1ccc2c(c1)-c1nc3cc(OC)c(OC)c4c3c(c1CC2)CCN4C(=O)CN1CCN(C)CC1	28008837	ZPGSPMRDWYUGGX-UHFFFAOYSA-N	502.615	3.163	0	1	KGAF	
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(C)=O)c(C=O)c2OC(C)=O)c(C)c1OC(C)=O	28018513	OMCJGRGVACHPRP-UHFFFAOYSA-N	500.456	3.206	0	1	KGAF	
CC[C@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1	28477935	LGFWFMKFBFRTJC-VJGNERBWSA-N	571.782	3.297	0	1	KGAF	
O=C(OCCC[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1	28704221	CBYDXWRRVYPUBV-JOCHJYFZSA-N	522.067	3.377	0	1	KGAF	
CC(C)C[C@@H](O[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	29336950	PYXYCBMAOSXARX-LEWJYISDSA-N	506.492	3.299	0	1	KGAF	
COc1cccc(S(=O)(=O)N2CCN(C(=O)CN(C)c3ccc(Cl)c(Cl)c3)[C@@H](CN3CCCC3)C2)c1	49888950	ZMJUQDVSPDXHHZ-FQEVSTJZSA-N	555.528	3.436	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@](O)([C@H](O)[C@H]3CC=CCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	59635705	NPIUVOKOWZMWTP-WUPNQVAJSA-N	524.566	3.281	0	1	KGAF	
O=C(O)Cn1nnc(-c2cc(-c3cn(Cc4cc(Br)c(Br)c(Br)c4)nn3)no2)n1	68200293	LJQRHSWVZIQKSQ-UHFFFAOYSA-N	589.002	3.007	0	1	KGAF	
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(CN3CCOCC3)cc(N3CCOCC3)c2)n1	71330036	JQTSMXRKIUPZQM-UHFFFAOYSA-N	504.635	3.458	0	1	KGAF	
O=S(=O)(NCCO[C@@]12COc3c(F)ccc(F)c3[C@]1(S(=O)(=O)c1ccc(Cl)cc1)CC[C@@H](O)C2)C(F)(F)F	71331514	ONWVCPFUJGPWFA-PUCZYUMASA-N	605.987	3.419	0	1	KGAF	
Cc1ccccc1-c1nc(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)N2CCNCC2)co1	82072504	PHKAEQNXSSTQFY-DEOSSOPVSA-N	533.629	3.277	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC	82236555	FBXZFJUFEXGXQO-SFTDATJTSA-N	525.115	3.253	0	1	KGAF	
Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCCCc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1	84690197	OGOXUHKBRMQKAY-UHFFFAOYSA-N	542.604	3.199	0	1	KGAF	
COc1cc(N2CCC(C(=O)N3CC(O)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1	84757053	VIZAXBQDFZLIQO-UHFFFAOYSA-N	520.638	3.269	0	1	KGAF	
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](NC(=O)OC(C)(C)C)[C@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95541694	JDLLUOFFUJQDGY-SAVFJILCSA-N	807.890	3.260	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1ccc2ccccc2c1	95810289	PZGTZQIYRXDXGV-ZYLNGJIFSA-N	509.607	3.087	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1F	95899708	VXTHGKJYEDSEDF-ZKOLXVITSA-N	544.576	3.467	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@H]3N(Cc3ccc(F)c(Cl)c3)C1=O)N2	101683396	TVJFHOCUQOABGG-KBXCAEBGSA-N	569.036	3.387	0	1	KGAF	
Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc(C(=O)N3CCOCC3)[nH]c2c1=O	146407812	MXAGDFIAGKHNCU-UHFFFAOYSA-N	543.548	3.480	0	1	KGAF	
CCCCCNc1ncnc2c1nc(SCc1ccccc1)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O	169322951	WUDVGSHUZQFSTH-QTQZEZTPSA-N	521.536	3.495	0	1	KGAF	
CN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	169342935	UVGGPIRYERVAFM-UHSLWEMGSA-N	535.472	3.093	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1	169713327	UQRLTDGJFDZWII-HXFMLOHTSA-N	797.991	3.221	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)[C@@H](O)[C@]1(C)O	254051086	MSEWLBCPQWVWAZ-ZAQKDQPYSA-N	955.197	3.211	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1[C@]2(C)C[C@]34O[C@@]5(C)O[C@@]6(CC[C@@]7(C)[C@H](c8ccoc8)OC(=O)[C@@H](C(=O)CC)[C@H]7[C@@]6(O5)[C@H](O)[C@@]13O)[C@]4(C)[C@H]2CC(=O)OC	255197587	BAGWAJORPGGXBK-VQEMTIMKSA-N	698.762	3.449	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@](C(=O)OC[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O)(CC[C@@H](C)[C@@]4(C)O)CC[C@]23C)C(C)(C)[C@H]1O	255201660	CBXQOLAGWKNVAH-URYCBDTRSA-N	692.887	3.005	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)C=C[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C	255235990	MPSUNEYIVKMSKH-LBJPCPSJSA-N	610.744	3.375	0	1	KGAF	
CCOC(=O)c1ccc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c2c1	586932947	GOLLZZQQVYIURQ-UHFFFAOYSA-N	506.540	3.484	0	1	KGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cccc(I)c3[nH]2)cc1	586939570	AEGKJOSKPWSZQO-KRWDZBQOSA-N	524.384	3.118	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c2)cc1	586954177	XNKSIZRXDGZJLO-BUHFOSPRSA-N	640.744	3.111	0	1	KGAF	
Nc1cc(Cl)ccc1[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285603	MWGHDZIHOUAXIV-HJSWHDQHSA-N	648.064	3.075	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCC[C@@H]2C2CCCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311237	BPSUJDKOHFIURP-YHPRNLLFSA-N	596.673	3.405	0	1	KGAF	
COc1ccc([C@@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)cc1	587314307	GHZYQHQPJFKDFW-BKXYOAKOSA-N	784.767	3.423	0	1	KGAF	
COc1cc2c3c(c1)O[C@]1(c4cccc(OC(C)=O)c4C(=O)c4c(OC(C)=O)cc(C(=O)O)cc41)[C@@H](C2)C3=O	587442264	KQLONQARRPRZPV-SLQAJWMNSA-N	528.469	3.480	0	1	KGAF	
COC(=O)c1ccc(NC(=O)[C@]2(c3cccn3C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962973207	JMXBBMVIHAEYFI-MZNJEOGPSA-N	503.889	3.225	0	1	KGAF	
COC(=O)C[C@@H]1C(=O)N(Cc2ccc(OC)c(OC)c2)C=C[C@@]12N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12	962978051	QQXOVPHGBHHYDT-FDJUKIRMSA-N	550.942	3.165	0	1	KGAF	
CN1CC[C@@H]2CN(C(=O)Cn3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC[C@H]21	1772577342	XHANOFHEGSBJFY-DNVCBOLYSA-N	600.030	3.235	0	1	KGAF	
CCOP(=O)(OCC)[C@H]1C[C@@H](Cn2c(=O)n(C(=O)c3ccccc3)c(=O)c3ccccc32)ON1C	1772601231	CNJQLOJWEAIBKC-RXVVDRJESA-N	501.476	3.080	0	1	KGAF	
Cc1cc(C)c2c(Cn3cc(Cn4c(C)cc(=O)n(Cc5cn(Cc6cc(=O)oc7cc(C)cc(C)c67)nn5)c4=O)nn3)cc(=O)oc2c1	1857580759	GCWYRBNBFVECKW-UHFFFAOYSA-N	660.691	3.141	0	1	KGAF	
Cc1c(C(=O)NC[C@@H](O)CN2CCc3ccccc3C2)sc2c1CN(C(=O)c1ccc(N(C)C)cc1)CC2	1857614785	YHSYPORTTFBEAZ-RUZDIDTESA-N	532.710	3.470	0	1	KGAF	
C[C@@H](O)c1n[nH]c2c1CN(C1=Nc3c(C(N)=O)cccc3[C@H](NCc3c(F)cccc3C(F)(F)F)N1)C2	1857757737	FWWMFBLDMYZUAD-RKFFSXRUSA-N	517.487	3.115	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)[C@H]1CC[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	2356606252	IVGIKXCKJRZEBW-RAFZOIQASA-N	522.723	3.200	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356734771	SXSYPGPJIROFOD-VZXXKJJTSA-N	631.818	3.370	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]74)[C@H](O)C[C@@]65C)C3(C)C)[C@@H]2O)O[C@H](CO)[C@H](O)[C@H]1O	2356768621	PNPVMENEJDLJTJ-DUMDARDHSA-N	807.031	3.375	0	1	KGAF	
CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C(Cc4c(CO)ccc5c4C=CN[C@H]5N)=CN=C3C2)c1	2356810205	AXFQNMKNNVHYQS-DMXFMILNSA-N	602.732	3.337	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	64691656	QGEKXHGAFFACPG-UAVUOLJFSA-N	538.601	3.148	0	3	KGAF	
O=C(O)C[C@@H](NC(=O)CNC(=O)c1cnc(NC(=O)NCc2ccccc2)o1)c1cc(Cl)cc(Cl)c1	14128414	IHJDDZUSFQGHNY-QGZVFWFLSA-N	534.356	3.365	0	1	KGAF	
CC(=O)Nc1cccc(-c2cc([C@H](CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1	14956940	VOUGMWMFYJSPOJ-SFHVURJKSA-N	501.499	3.488	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C1CCCCC1	26256882	ZNAABLJFGKCLPX-HJOGWXRNSA-N	554.754	3.409	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	26986327	KWJAFFUEDWUZAR-ZSYXOIPQSA-N	649.833	3.041	0	1	KGAF	
CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@@H]2S(=O)(=O)C1	27089057	ZVHUMLFCTLQGPY-PJCRJCBDSA-N	567.616	3.001	0	1	KGAF	
COc1cc2nc(c1)CNCCCN(Cc1ccc(CN3CCCNCc4cc(OC)cc(n4)CNCCC3)cc1)CCCNC2	27319211	NUKAPGQZMMOEOY-UHFFFAOYSA-N	630.882	3.444	0	1	KGAF	
CC(C)C[C@H]1C(=O)N2c3ccccc3[C@@](O)(C[C@@H]3NC(=O)c4ccccc4N4C(=O)c5ccccc5N[C@H]34)[C@H]2N1C(=O)CCC(=O)O	29564449	ZLIUYZURIDWFSI-WNTJORBDSA-N	637.693	3.269	0	1	KGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc2c1CCCS(=O)(=O)N2C	38998991	JAQQVYMOVUUAHB-MFMCTBQISA-N	580.751	3.331	0	1	KGAF	in-vitro
COc1ccc(N2N=C(S(C)(=O)=O)[C@@H]3CCN(c4ccc(C5(CN6CCCC6)CC5)cc4)C(=O)[C@@H]32)cc1	40390803	DOZKWGKHXPBOML-JWQCQUIFSA-N	522.671	3.422	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N(C)CCCOC)cc(-c3ccccc3)n2)CC1	49766699	SLXAACDNUYCYPL-SANMLTNESA-N	639.750	3.291	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3cc(CO)cnc3o2)CCN1C[C@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	49872007	HGLNUSNAKTZJGO-QQDOSJPLSA-N	683.850	3.105	0	1	KGAF	
C[C@H](CC[C@H](O)C(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]3[C@@H](O)C[C@H]4C(C)(C)C=CC(=O)[C@@]45C[C@@]35CC[C@]12C	49898429	SWNUBPWWSLUXMU-MVNMJQGYSA-N	634.851	3.114	0	1	KGAF	
COc1ccc(C(=O)OCC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1	62260280	CLDOAGSYVOYMSM-RUZDIDTESA-N	504.539	3.075	0	1	KGAF	
Cc1ccc(C(=O)Nc2ccc(-n3cnn(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)c3=O)cc2)c(C)c1	72178745	SAIHWAZUSNVBEK-NDEPHWFRSA-N	545.550	3.361	0	1	KGAF	
OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc4c(c3)[C@H](c3cc(O)cc(O)c3)[C@H](c3ccc(O)cc3)O4)c2)[C@H](O)[C@H](O)[C@@H]1O	85982715	FICNVOULKMUCLH-OXPNDBLTSA-N	616.619	3.124	0	1	KGAF	in-man
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccc(cc5)C/C=C/CCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C	95606667	WONPQXODCPQOLY-XVZOZMCESA-N	815.913	3.134	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95832631	LBSHWJURJCXAHO-IOKPGSKQSA-N	540.661	3.226	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)Cc1ccccc1	95852782	DVROWRXPELZBKK-OREGWCPLSA-N	510.679	3.319	0	1	KGAF	
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(=O)OC(C)(C)C)ccc3N2)c(O)c2cccnc21	101061471	JZRJTXZRJNGADQ-UHFFFAOYSA-N	542.614	3.430	0	1	KGAF	
COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)c1ccccc1C(F)(F)F)C3	105228663	ZCNHNYFNTIWEHZ-UHFFFAOYSA-N	607.630	3.055	0	1	KGAF	
COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21	139681948	WYGPVYAFOXBNJF-UHFFFAOYSA-N	507.977	3.436	0	1	KGAF	
COc1cccc(CC(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(S(C)(=O)=O)cc2)CC3)c1	147235207	CNBFYNCPJKHKQI-UHFFFAOYSA-N	530.606	3.330	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	164879966	HLBSBYHMXLDBHX-SVBPBHIXSA-N	661.866	3.060	0	1	KGAF	
CO[C@H]1/C=C/C=C(/C)C(=O)Nc2cc(O)c(N)c(c2O)/C=C(\C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O	169713693	VWTYNHIROMEOBP-XOWLNOAPSA-N	545.633	3.365	0	1	KGAF	
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](CC[C@@H]6[C@H]5CC[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@@H]3C)C[C@H]2O)C[C@H](O)[C@H]1O	254025870	WDJUZGPOPHTGOT-AMKWSYHLSA-N	764.950	3.247	0	1	KGAF	
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)C[C@@H](O)[C@H](O)C(C)(C)[C@H]3CC[C@]12C	255273783	VRIIDCOLNSFSHH-AMKGKUOHSA-N	638.883	3.296	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(CO)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906239	CZDNKELZUISBMB-CFYGECJZSA-N	566.695	3.452	0	1	KGAF	
COc1cc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1OC	586937632	SESDCPSGXNFZBI-SFHVURJKSA-N	539.662	3.082	0	1	KGAF	
O=S(=O)(NCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)c1ccc2c(c1)OCCO2	586941276	JBVVGTOEWPFBTR-UHFFFAOYSA-N	508.272	3.474	0	1	KGAF	
O=C(c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1	586962488	XGAYABRXUQBWAK-VANUSSGQSA-N	537.686	3.008	0	1	KGAF	
Cc1cc(Br)cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12	587045767	OHURMZGNTWGOIF-HEWUYBSCSA-N	744.750	3.118	0	1	KGAF	
N=c1[nH]c2nc(CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)nc-2c(Cl)[nH]1	587220835	GWGPEKYUUZONPX-DNQXCXABSA-N	627.105	3.252	0	1	KGAF	
COC(=O)c1ccc(-c2cccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c(F)c1	587289903	HBNNCUQBDFHQLB-VXUDEVRBSA-N	688.657	3.404	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc(N5C(=O)[C@H]6[C@H]7CC[C@@H](O7)[C@@H]6C5=O)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	1772632451	NBLMKIAZVDMSOD-XXAACURBSA-N	668.655	3.211	0	1	KGAF	
COc1cc(NC(=S)NCCCn2cncc2C)ccc1Oc1ccc(N2CCN(CCN)CC2)cc1	1857639886	UPVXWFMQTDKZCO-UHFFFAOYSA-N	523.707	3.450	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN1CCO[C@@H](C)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1	1911584135	WHADOAGYFAXJSS-OUIFVKKZSA-N	585.689	3.161	0	1	KGAF	
COC(=O)[C@@H]1C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@H]2[C@@]2(C)CC[C@@]3(O)OC(C)(C)[C@@]12O3)C(=O)OC4	2356323469	LKZIYLRVFOWRAZ-FYTWABEFSA-N	502.560	3.187	0	1	KGAF	
CC1=C[C@H]2C(=O)O[C@H]3C[C@H](CC=C(C)[C@H](O)[C@@H](C)C=CC=C4CO[C@@H]([C@H]1O)[C@@]42O)O[C@]1(C3)C[C@H](O)[C@H](C)[C@H](C(C)C)O1	2356397005	CZMBJLNTFCNLGQ-UGYQHGBWSA-N	588.738	3.112	0	1	KGAF	
CO[C@H](c1ccccc1)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@H](C)CO)N(C)C(=O)[C@H]([C@H](O)c2c[nH]c3ccccc23)NC(=O)[C@H]([C@H](C)C=C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O	2356478899	XGABDNSUMSTTJN-TWRYORPSSA-N	959.199	3.023	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O	2356479560	VLDOGFDAFSEYTM-JNOJIHSPSA-N	710.729	3.114	0	1	KGAF	
C[C@@H](CCC(=O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)[C@]4(C)C(=O)O	2356560520	UAIKPCUNQQGWIG-FGTPISFASA-N	636.823	3.042	0	1	KGAF	
CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]12C	2356671461	AFXRHCWVBQOWMP-QRRFWCHKSA-N	638.883	3.296	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](Oc3c(OC)cc4c(c3OC)[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H](CO)[C@@H](CO)C4)[C@@H](O)[C@H](O)[C@H]2OC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O	2356680579	MKRYDBNUNQEYOE-VWTQOKQHSA-N	934.941	3.467	0	1	KGAF	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@H](CCO)C[C@H](C)[C@H](O)C=CC(C)=C[C@H]1C	2356721687	MAIAZYOVLDFHJR-ACSXUPATSA-N	569.780	3.044	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)CO[C@@]3(O)[C@@H](C=C4[C@@H]5CC(=O)O[C@H](c6ccoc6)[C@]5(C)CC[C@@]4(O)[C@@]13C)[C@H]2OC(=O)C(C)C	2356793850	KTIQWJJJVAHTCQ-FIDAEEIMSA-N	572.651	3.463	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CN=C(C(=O)NCCCOc1c(Br)cc([C@@H](O)CN)cc1Br)O2	2356801574	QRGNHQAVEGIDHQ-XQAUZQBESA-N	733.046	3.163	0	1	KGAF	
COc1ccc2c3c4n(c(=O)c2c1OC)[C]1C=CC(O[C@H](C)C(=O)NCCCN2CCCC2=O)=CC1=C4C=CN3	2356820238	WZWDIDCAYDXVJI-QGZVFWFLSA-N	543.600	3.093	0	1	KGAF	
CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC1=O	2356820774	FOCKVLFURVJJQP-DWMLHWPTSA-N	668.880	3.463	0	1	KGAF	
COc1ccc(CCN[C@](C)(CCCCC(=O)O)c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC	205857554	BQOLQXJIKKCAFO-AREMUKBSSA-N	511.579	3.143	0	3	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	756023	RDXYNKMGNLCCPV-YCINUXDISA-N	510.679	3.286	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1F)C(=O)c1ccccc1	4500087	RPXAAQIQLTZASL-AHWVRZQESA-N	503.574	3.400	0	1	KGAF	
COC(=O)C[C@@H]1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1	26185853	VIFUJJWPUCXRLN-OAQYLSRUSA-N	575.112	3.325	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)c4ccc(Br)cc4)nn3C)nc2n(CCC)c1=O	28567911	XBCMRZOAQOXJGJ-UHFFFAOYSA-N	529.395	3.131	0	1	KGAF	
C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@H](c3cc(Cl)cc(Cl)c3)O2)O[C@H]1n1cnc2c(N)ncnc21	28710206	NJQKKVUCXOUIPG-FUDMZJRYSA-N	546.304	3.028	0	1	KGAF	
O=S(=O)(N[C@@H](Cc1ccc([C@@H]2CC(O)=NS2(=O)=O)cc1)C1=NC[C@@H](Cc2ccccc2)N1)c1cccc(F)c1	28977566	GHZZKDIRNWVGOA-VJTSUQJLSA-N	570.668	3.059	0	1	KGAF	
O=C(N[C@@H]1CSCCC[C@H]1OC(=O)c1ccc(C(=O)[C@H]2C(O)=CC=C[C@H]2C(=O)O)c(O)c1)c1ccc(O)cc1	29335178	GMWGOKOUAIZYCL-FAYOUJPWSA-N	553.589	3.460	0	1	KGAF	
Cc1ccccc1NC(=S)NCCCC[C@H](NC(=O)CCCc1nc2ccccc2c(=O)[nH]1)C(=O)O	71281661	QXKPARNSGQPTSO-NRFANRHFSA-N	509.632	3.281	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O	72170684	ZRLILGBIAZFIGW-IIZANFQQSA-N	700.922	3.110	0	1	KGAF	
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1	72317664	NEOLZYSSQSPIKF-VQIMIIECSA-N	548.499	3.414	0	1	KGAF	
CC(C)(C)OC(=O)NCCNC(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4	73225031	KDOZELVYUHEJJB-UHFFFAOYSA-N	518.570	3.297	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1	82200159	KWYWGKKFLCXWDD-DHIUTWEWSA-N	528.583	3.415	0	1	KGAF	
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](Oc4ccccc4)[C@H]12)C3(C)C	95612415	FBJUKXHZSSWCOY-WKGUYDKQSA-N	779.880	3.482	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@@H](C)CO2	95689038	PWYLLXJABFYBFY-DYLHXGEVSA-N	513.635	3.286	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95834590	GLNHPLWVCHUFHB-LGRWACDXSA-N	592.653	3.094	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(C(=O)O)cc1)O2	95850114	IVCWXLSTMUVHLA-RRQZXNHTSA-N	526.634	3.267	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1)O2	95852775	JENOGFBOWXPVOQ-GNBJCERTSA-N	556.685	3.444	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1	95899244	MPIVLFKNNLWJON-NGCSHXQWSA-N	504.580	3.070	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1	95905760	JJBGMGKMBLIRMW-ARMFNRFLSA-N	500.661	3.053	0	1	KGAF	
COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1	96928568	FNPPASMRWOMJIA-TZYHBYERSA-N	566.680	3.109	0	1	KGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C(C)=C[C@@]3(OC(C)=O)C[C@H]2C)CC1	101177481	MGMRQABEGQLUFM-JQRLKOEPSA-N	509.647	3.116	0	1	KGAF	
CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2	101679482	WIKACCNWRBUOFC-APBRYEEISA-N	579.157	3.067	0	1	KGAF	
O=C(NCCCC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCOCCN1CCNCC1)OCc1ccccc1	104964374	KFAWTTPKKFFGSK-DEOSSOPVSA-N	613.737	3.063	0	1	KGAF	
COc1ccc(OC)c(CC(=O)NCCCCNc2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)c1	105117437	HPHXKQNEQGORIF-JOCHJYFZSA-N	580.686	3.296	0	1	KGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1cccc(F)c1)CC3)NC[C@@H]1CCCO1	105229089	UGSFIIUFLBBYHT-NRFANRHFSA-N	529.572	3.437	0	1	KGAF	
COCCOCCOc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1	144191064	LYXBOTGXHYMVJU-UHFFFAOYSA-N	531.617	3.193	0	1	KGAF	
CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cc(S(C)(=O)=O)ccc4Cl)ccc2CC3)cc1	150239340	IBOSMKLGLZGWKQ-UHFFFAOYSA-N	599.090	3.450	0	1	KGAF	
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	169361632	LZWQMJKDWBMYDJ-BYKOXTSZSA-N	809.003	3.063	0	1	KGAF	biogenic,in-vitro
CN(Cc1cnc2ncncc2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)cc1	169361869	POWRPBRUTQUNHV-IHLOFXLRSA-N	895.964	3.470	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169713280	GDWNAJGFHLZQOE-MZQRXGDISA-N	812.018	3.091	0	1	KGAF	
COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C	169718397	MLGIRVRCUGJSDP-WYYRHAJUSA-N	767.965	3.401	0	1	KGAF	
O=c1ccc(-c2ccc(F)c(Cl)c2)nn1C[C@@H]1CN(c2ncc(-c3cnn(C4CCNCC4)c3)cn2)CCO1	205706241	YTJGVIJQWQWUQU-QFIPXVFZSA-N	551.026	3.186	0	1	KGAF	
COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@@H]1CO[C@@H]2[C@@H](NS(C)(=O)=O)CO[C@H]12	211606964	DUNQTRHEGUIEHU-LLUDDFSJSA-N	585.864	3.261	0	1	KGAF	
COc1ccc2c(c1)OCC=CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O	253634388	SHDXBRHKJBXVOE-ZLBJCVPKSA-N	616.733	3.265	0	1	KGAF	
COC(=O)C[C@@H]1[C@]2(C)[C@@]34C[C@@]1(C)[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H](OC(C)=O)[C@@]13O[C@](C)(O4)O[C@@]21CC[C@]1(C)[C@@H]3CC(=O)O[C@H]1c1ccoc1	299847236	YPMCZGZXAYJNQF-LMJHVSRKSA-N	686.707	3.439	0	1	KGAF	
CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)CNCc4cccc(OC)c4)cc31)N(C)S(=O)(=O)CC2	299855519	FOVVKZUXJPCNPW-FIBWVYCGSA-N	590.746	3.484	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586934271	DYMAHTAILJYWNE-XMMPIXPASA-N	622.729	3.487	0	1	KGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1	586944347	SVOHUEAQNJMJKA-UHFFFAOYSA-N	516.986	3.499	0	1	KGAF	
COc1ccc(Cl)cc1[C@@]1(CC(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287204	WJNQFERXDMUFMV-NSBDNBHFSA-N	643.085	3.500	0	1	KGAF	
O=C(Oc1c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2cccnc12)c1ccccc1	587302854	RAUJNJXDDAGIHP-KEVMYTOISA-N	693.661	3.405	0	1	KGAF	
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@@]1(Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C3=O	587575796	DJSZKRVTPPJHLW-OBKSHQQKSA-N	709.704	3.400	0	1	KGAF	
Nc1nc(C(=O)NCc2cccc3cc(C(=O)N4CCN(c5ccccn5)CC4)cnc23)c2cccc(F)c2n1	653798117	WLYOQVKDDTUQHJ-UHFFFAOYSA-N	536.571	3.187	0	1	KGAF	
O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(C=C(CO)O[C@@H](CN3CCC(Cc4ccccc4)CC3)C2=O)N1	962705280	VMVRDBWXJSPQFW-PNIUZAESSA-N	562.560	3.438	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]1(Cc1ccncn1)c1ccccc1	963666834	LXXDYVPGSNSBNM-VWYPKUQYSA-N	508.578	3.076	0	1	KGAF	
C[C@@H](Oc1ccc([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cc1Cl)C(=O)O	963688802	WFLAEODSNDRCDS-AFTOMVDISA-N	538.984	3.395	0	1	KGAF	
CCS(=O)(=O)c1ccc([C@@H](NS(C)(=O)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1	1857615622	PNRFTFMBWZTBEC-MRXNPFEDSA-N	562.510	3.021	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@]2(CC(=O)O)Cc2cc[nH]c(=N)c2)c1O	2356295704	IQWKWCRYSIEYSY-NXUJUKSDSA-N	782.932	3.266	0	1	KGAF	
COc1cc(C[C@H](CO)[C@H](O)C[C@@H](CCc2ccc(O)c(OC3CCCC3)c2)OCO)cc(OC)c1O	2356359892	VAVBKXPBESYJJP-KIFXHHALSA-N	520.619	3.306	0	1	KGAF	
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	2356400884	MKQCLTNEQAMHGK-MTKFWZIPSA-N	620.824	3.121	0	1	KGAF	
CC[C@H](O)C[C@@H]1CCC[C@]2(C[C@H]3OC(=O)C=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O)[C@H](O)[C@](C)(O)CCCCCC=C[C@@H]4CC(C)(C)O[C@]4(O)C[C@@H](O2)[C@H]3C)O1	2356453455	ZACXIZMUUXGJHL-HPPFCTNQSA-N	770.998	3.302	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCc1nc(C)cs1)[C@@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356456050	PYIPOFJXWCZZCV-DVKZLHNRSA-N	517.655	3.095	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@@]34CCC[C@@]5(CC=C3[C@@H]2C1)[C@]1(C)C[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@](C)(CO)[C@@H]1CC[C@@]45C	2356514537	ICKGIMYSZJROAW-SZTQHSSDSA-N	662.861	3.147	0	1	KGAF	
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	2356589683	OFCYDDAWWJZLLV-IMRHEYAYSA-N	528.650	3.458	0	1	KGAF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@]4(C)[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]45C)[C@@]3(C)CO)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O	2356610040	STXDSCYYKKEUSA-YUWOIYPZSA-N	797.036	3.352	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c4cc(O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc3-c3cc(O)ccc3Cc3cccc(c3)C[C@H](O4)[C@H]21	2356648100	NSTAZJPMVCIULM-KSQIJOPESA-N	670.667	3.473	0	1	KGAF	
CC=C(CNCC)C(=O)O[C@@H]1Cc2c(c([C@H](C3=CCNC(N)=C3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C@@H](N)C=C1	2356833026	JXPKDCJLNFIHTN-OZCWUBEXSA-N	769.896	3.155	0	1	KGAF	
COc1cc(CNc2ncnc3c2ncn3[C@H]2CN(Cc3ccccc3)C[C@@H](COC(C)=O)O2)cc(OC)c1OC	95599815	OCHXELKETALNIV-WIOPSUGQSA-N	562.627	3.427	0	3	KGAF	
N[C@H](Cc1ccccc1)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	13807112	ZVUVYJXPSHZSJI-VJTSUQJLSA-N	510.527	3.161	0	1	KGAF	
CCO/C(O)=C1\C(COCc2cc(=O)n(CCO)c(N)n2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl	26400611	MGIJCDMLIFNXEU-WBCOUHNMSA-N	567.426	3.133	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@H](CCCCNc3nccc4ccccc34)C2)C(=O)O)c(C)c1	27313276	XJVKHCQPUZNFDV-RDGATRHJSA-N	581.695	3.435	0	1	KGAF	
COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1	27521730	HNBXPQHKNAVDFZ-WRPDIKACSA-N	673.921	3.257	0	1	KGAF	
CCC[C@H](C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C	28459485	GIAFMJHKTOLTOT-HXFWPFQHSA-N	753.938	3.155	0	1	KGAF	
CC1(C)CN=C([C@@H](Cc2ccc([C@@H]3CC(O)=NS3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1	28977449	MPATWCVMQRCFQR-MOPGFXCFSA-N	558.604	3.106	0	1	KGAF	
CC(C)C[C@@H](N[P@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O	29337384	PREBTZMCCRSQJI-BWAGFHJFSA-N	519.535	3.261	0	1	KGAF	
COc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(C(=N)N)s3)C(=O)N(C)C3CCCC3)ccc2c1	29405380	LWKKBNUBVJLVAR-QFIPXVFZSA-N	514.673	3.485	0	1	KGAF	
CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2N2C(=O)c3ccccc3N[C@H]12	29565262	LXUXDMHTARRYLX-VIXOMMGKSA-N	537.620	3.166	0	1	KGAF	
C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(CCOc3ccccc3C(N)=O)ccc2F)CC1	40895533	POTBWJOPLKRPJY-FQEVSTJZSA-N	519.573	3.298	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2OC(=O)N3C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2OC(=O)O[C@@]21C	49781903	UOMBUGPRPOUYMP-KJFQCUDQSA-N	627.728	3.225	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCOc1ccccc1)OCc1ccccc1	82193247	ZCJIFPAOVQBLKE-KAYWLYCHSA-N	531.609	3.294	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(OCC(=O)O)c1	95609619	NESGNQWWRZOIPE-QHDLJYJXSA-N	836.000	3.166	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95774031	ZHPBAFDTCKOJCY-DFIYOIEZSA-N	571.721	3.470	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccncc4)O[C@@H](CO)[C@@H]2O3)cc1	95901388	ROVUQPAUMQSBIT-NTYBTQPHSA-N	518.570	3.435	0	1	KGAF	
CNC(=O)Nc1ccc(-c2nc(N3[C@@H]4CC[C@@H]3COC4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	101286056	PMAPHSJLODNDBF-WOJBJXKFSA-N	520.594	3.016	0	1	KGAF	
C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@@H]3CC[C@@H]2COC3)cc1)C(F)(F)F	103261612	ZZNLIFRVTDBYJU-FQOCKNPQSA-N	545.649	3.261	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5ccn(C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C	150606630	GQIMWHHPEKJUGB-KRWCESPZSA-N	805.955	3.223	0	1	KGAF	
COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2	168318592	HIIJWJUIQSSMSB-UHFFFAOYSA-N	529.450	3.311	0	1	KGAF	
N=C(N)c1ccc(COc2cc(OCc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1	169348761	UGAVUWUFCJWCPD-PSWAGMNNSA-N	514.630	3.412	0	1	KGAF	
COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nn1	169348806	VNYKIMCXTZXANC-OAQYLSRUSA-N	663.553	3.256	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)COCCO)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169357038	CNLVGBNJUBGIEI-OEDNWNMQSA-N	956.007	3.296	0	1	KGAF	
C[C@H]1CC(=O)O[C@H](C)CC(=O)O[C@@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@@H](C)CC(=O)O1	238774684	AAWMOJABZCHOIO-JKEDJMADSA-N	646.642	3.364	0	1	KGAF	
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CCOC(=O)[C@H](CC)[C@@]1(c2cccc(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287817	ZKWHFUGQPMCJFS-GVQFFUFQSA-N	671.095	3.034	0	1	KGAF	
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CC[C@H](C)c1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC	587309981	YPZRQZQRTCMSQF-PWJVLQGKSA-N	608.640	3.159	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3CCC(C(N)=O)CC3)nc12	587798898	XIZNUVPZOBTTDO-SZNDQCEHSA-N	528.426	3.230	0	1	KGAF	
CCc1cc(-c2noc(-c3cc(OC)nc(-c4ccccc4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	653845106	PEONWNSYYVEVSO-QFIPXVFZSA-N	518.570	3.193	0	1	KGAF	
O=C(N[C@@H]1CN[C@H](CO)C1)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1	1772598041	NUXMFOPOIWGLIE-ROUUACIJSA-N	534.979	3.432	0	1	KGAF	
Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCC/C=C/CCO2	1772630427	RENCCYNTJOPRRX-NSCUHMNNSA-N	513.602	3.499	0	1	KGAF	
CN1CCN(Cc2ccc(-c3cn4c5c3=CNC(=NCCCCCCC[C@@H](O)CCCCC4)N=5)cc2)CC1	1772636567	FXTJCTYAPOCFAC-HHHXNRCGSA-N	518.750	3.495	0	1	KGAF	
CC(C)(C)c1cc(=NC(=O)Nc2ccc(Oc3ncnc4c3cnn4CCN3CCOCC3)cc2)[nH]o1	1857586092	QPWRZMIDXXLFTK-UHFFFAOYSA-N	506.567	3.302	0	1	KGAF	
NS(=O)(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1	1857647707	HBNLIYRZOLKZQP-UHFFFAOYSA-N	594.778	3.280	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OCc3ccccc3)[C@@H](O)[C@H]3[C@H](O)[C@@]1(OC3(C)C)[C@@](C)(O)CC[C@H]2OCc1ccccc1	2356404128	DFFNKAXBULMFDB-ROEGVENESA-N	540.653	3.151	0	1	KGAF	
CC(=CC=CC=CC=CC=CC=C[C@@H]1N=C(C=Cc2ccc[nH]2)O[C@@H]1C)C(=O)N[C@H](CC(N)=O)C(=O)O	2356446416	IYJBOHVRSOTPCF-YFNKSVMNSA-N	504.587	3.386	0	1	KGAF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(COC(C)=O)[C@]3(O)[C@H](OC(C)=O)C[C@]21C)C(C)C	2356508817	RGONEPAIIXLDCY-RJQGRZRYSA-N	592.770	3.057	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@H]4O[C@H](O)C[C@H](C)[C@H]4[C@@]3(C)CC[C@@]23C[C@@]32CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@H]12	2356636089	VBAWUAZSNLINMS-GDRQMNGDSA-N	592.770	3.145	0	1	KGAF	
C[C@H]1CC[C@@H]([C@H](C)[C@@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)C2)N(C)C1	2356678983	AJCZYFSHGSRKDD-NFWYPYRNSA-N	591.830	3.376	0	1	KGAF	
CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3oc(=O)cc(OCC=C(C)C(=O)OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O	2356717484	SVAOKUCSYGOWSM-NHLVJMANSA-N	516.587	3.224	0	1	KGAF	
CCOC(=O)[C@H](O)C[S@](=O)[C@@H]1CC=C(C)C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)C1	2356721390	CRAYRUMRHRZANN-KQQNAQIVSA-N	507.693	3.086	0	1	KGAF	
CC(=O)O[C@@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C	2356725985	FAKKXRBUOOLIHY-PKWXCFMRSA-N	526.626	3.027	0	1	KGAF	
CNC(=N)N[C@@](CCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1)(CCN1C=CNC1)Cc1ccc(O)cc1	2356855734	RSRZXLYWVDRMEE-PMERELPUSA-N	551.688	3.187	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]3C)N(Cc3ccc4c(c3)OCO4)C2=O)CC1	199743584	WLNUDIIZGUTIHY-WSOIGMCTSA-N	613.708	3.331	0	3	KGAF	
CC[C@]1(O)[C@@](O)(COC(=O)c2c(C)cccc2O)[C@@H](Nc2cccc(C(C)=O)c2)[C@H](NC(=O)OCc2ccccc2)[C@@]1(NC(=O)N(C)C)[C@H](C)O	211059206	XSSFXBYBGWNIJX-UCIHAFSFSA-N	706.793	3.112	0	3	KGAF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)COn1nnc2ccccc21	26395203	UMQYWBVZPADNTB-CLJLJLNGSA-N	543.624	3.498	0	1	KGAF	
CN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(=O)[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N	26965174	WORBOXCALCGZPG-RUZDIDTESA-N	511.630	3.347	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2O)cc1	27518593	WSEWTWAUPHGPDH-AHKZPQOWSA-N	526.655	3.450	0	1	KGAF	
COP(=O)(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC	27621751	WIPHPCNULLJMBS-HFLBTKGNSA-N	657.705	3.147	0	1	KGAF	
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C	29125969	OQMDXZVVHHLPAW-HLRYIRMDSA-N	715.889	3.020	0	1	KGAF	
CCOC(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1	29128482	AYHXZMHKTXHFLA-PXNSSMCTSA-N	545.065	3.025	0	1	KGAF	
O=C(Oc1ccccc1)[C@H]1C[C@]2(CO)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@H]1c1ccco1	36348532	FWCXYHVYHGSMPI-LBGGBARHSA-N	502.567	3.371	0	1	KGAF	
CN1CCC(N2CCN(C(=O)C3CCN(C(=O)c4nc5ccccc5n4Cc4ccccc4)CC3)CC2)CC1	40423481	ZBCHGVJFUSYOMJ-UHFFFAOYSA-N	528.701	3.175	0	1	KGAF	
OCCNc1nc2c(I)c(I)c(I)c(I)c2[nH]1	49774577	LBXJJKGZNYPGMT-UHFFFAOYSA-N	680.791	3.386	0	1	KGAF	
COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)NC2CCCCC2)N=C(c2ccccc2)c2ccccc21	53293646	IPRYOVAALHXMID-AFAPPVNZSA-N	546.624	3.144	0	1	KGAF	
COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NCC(F)(F)F)C(C)C)c2c1	73351628	RXERRAZTNYNWFT-ZEQRLZLVSA-N	534.579	3.445	0	1	KGAF	
COc1cc2nc(NCC(C)(C)CNC(=O)c3ccncc3)nc(NCCCN3CCOCC3)c2cc1OC	82119508	BXXCPHAPWMQKLA-UHFFFAOYSA-N	537.665	3.044	0	1	KGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1	82214245	KRAMFIYBOAFHBO-BVZJCVCLSA-N	512.603	3.490	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95536543	WFOVKVGGLBZBPE-OWIQAHIBSA-N	762.953	3.097	0	1	KGAF	
C/C=C/[C@H](NC(=O)OC(C)(C)C)[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	95540440	HBRLRDOKYRAGEY-UNSWSBCYSA-N	813.894	3.034	0	1	KGAF	
C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(OC)cc4)c3)c3c(N)ncnc32)C1	95573401	INYMIGAMZIOJIR-OAQYLSRUSA-N	511.586	3.364	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21	95797998	FYLMQDQQQYNKRK-QIGHUWCUSA-N	520.630	3.340	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95833548	HCWMKQYEAWMZMO-UDJSKEQPSA-N	563.655	3.031	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@H](C)CO)C2=O	95833872	ICKGACFEFDAKAN-IXFSTUDKSA-N	567.108	3.411	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CC2)O3)cc1	95849519	NQSPYJKPVOPOOO-MVYHEMRASA-N	531.675	3.058	0	1	KGAF	
CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1	100074350	LXFOLMYKSYSZQS-YKPYGOBTSA-N	562.719	3.323	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1	100367178	CNYPWWVGQUPDGP-NNPDTBDGSA-N	554.692	3.175	0	1	KGAF	
C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN)c1ccccc1	104358962	CLZOPQYXQIVVSY-LPPUWEFUSA-N	570.134	3.243	0	1	KGAF	
COCCOCCOCC(=O)NCC(C)(C)CNc1nc(NCc2ccccc2)c2cc(OC)c(OC)cc2n1	105137539	DFQTWIQWVQOERG-UHFFFAOYSA-N	555.676	3.493	0	1	KGAF	
CN1CCN(CCCC(=O)Nc2nc3cc([C@@]4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)CC1	116252445	JFUAWTFMAZVTRR-WJOKGBTCSA-N	538.652	3.378	0	1	KGAF	
CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(O[C@@H]5CN(C)C[C@H]5O)ccn34)c12	117889882	PVTRPMXZWIROIC-CLJLJLNGSA-N	525.613	3.304	0	1	KGAF	
CC[C@H](O)[C@H](C)[C@H]1O[C@]2(O[C@](O)([C@@H](C)c3oc(C)c(C)c(=O)c3C)[C@@H](C)[C@@H](O)[C@H]2C)[C@H](C)C(=O)[C@@H]1C	144750203	FOUMYPRKOBFGMC-PANALQQRSA-N	508.652	3.364	0	1	KGAF	
CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C\C=C/C=C\C=C/C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\[C@@H]1C	169331852	LSYAYTGVPHMMBZ-DANGREOESA-N	720.941	3.102	0	1	KGAF	
COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)O1)Oc1cccc(Br)c1	169370692	SYZGVFWEOUDKTI-IGPHEPMQSA-N	555.326	3.203	0	1	KGAF	
CN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(CC(=O)N(C)C)c4)cc2)CC3)n1	224948496	UORNJEUJPWRNCR-UHFFFAOYSA-N	565.686	3.096	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]2(OC3(C)C)[C@@]1(C)O	238740005	LFOKLEOFFIIPPT-VANGTWHMSA-N	610.656	3.000	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O	299861059	HPNOZSLHTJSMGJ-OLTNKLSWSA-N	654.805	3.063	0	1	KGAF	
COc1nccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@H]3O)[nH]c12	586907656	IJSSHZNCDQWOOF-BXUQYEGBSA-N	567.683	3.364	0	1	KGAF	
O=S(=O)(c1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1)N1CCOCC1	587179559	ZOVIKSOOMBCFJH-UHFFFAOYSA-N	595.200	3.460	0	1	KGAF	
CC[C@]1(c2ccc(Br)c(C)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282263	KXZDFXBABXQXLU-CVIZDBQZSA-N	643.483	3.272	0	1	KGAF	
O=C1c2ccccc2[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(Cl)cc21	587283144	AINQPVJABCABJS-OPDUNPQNSA-N	659.043	3.038	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCc4c2ccc(Cl)c4Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289658	GCWVGYKYQBFZIK-LZFXSTIRSA-N	617.434	3.044	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(C(F)(F)F)c(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290170	IVFWUUNQVGJZGF-RNPBDUJBSA-N	624.948	3.309	0	1	KGAF	
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587408389	GAAXXPCEXGWBRX-LCXINAFSSA-N	548.750	3.231	0	1	KGAF	
COCCOCCOCCOCCOCCOCCOCCOCC[C@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963183164	NXJJWFSAFOIVPD-RPWUZVMVSA-N	646.096	3.152	0	1	KGAF	
NS(=O)(=O)c1ccc(-c2c(CCc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1	1772647684	CDOPWJYJTALNHJ-UHFFFAOYSA-N	514.611	3.214	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](C)c1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1	1857537137	WICPCBYIGGFBIT-WFLDTFAQSA-N	729.923	3.474	0	1	KGAF	
NC(=O)c1nn(-c2ccc(C(=O)NC[C@H]3CCCCN3CCOCCNc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1	1857554630	XCRTYJKBXRNWFO-YDYNHKSESA-N	954.924	3.362	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)c1)[C@@H](CC)N(O)C=O	1857595278	BBKUXAVSLNIJJY-KWXIBIRDSA-N	642.706	3.036	0	1	KGAF	
CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@@](C)(O)[C@@H]3[C@@H]4[C@H](C[C@@H](O)[C@@]3(COC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]12)C4(C)C	1857639807	UHKPDPAJLYHWRP-DLCLDDERSA-N	628.715	3.028	0	1	KGAF	
CCc1c(F)c(O)nc(=O)n1[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2cccc3ccccc23)[C@@H](O)[C@H]1O	1857641638	UBDSFOKBGXKWMV-VQWCQKRUSA-N	657.588	3.348	0	1	KGAF	
CCCCC[C@@H]1CCCC[C@@]1(O)[C@H]1O[C@@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O	2356373597	DEKUEXCIRXNTPY-OYAWHISQSA-N	576.639	3.148	0	1	KGAF	
CO[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@H]([C@@](C)(O)CCC=C(C)CO[C@H]5O[C@@H](OC)[C@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)[C@@H](O)[C@@H](O)[C@H]1O	2356680855	WSHMMKXNPQFVHR-LAMIWUFCSA-N	785.025	3.374	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](C2=C[C](N)NC=C2CC(=O)N2CC(CNC)C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356853973	RPWLNGNARNYUJC-TXUDFWKFSA-N	599.708	3.240	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2cc(Br)ccc2S1(=O)=O	72122024	AFYXQRFWUCURAD-WIEQDCTASA-N	570.462	3.110	0	3	KGAF	
O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)C2=O)N(CCc2ccccc2)C1=O	95605119	GPDYTTABQDLZTL-KYJUHHDHSA-N	566.702	3.209	0	3	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]2(O)[C@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	100067023	AOUYWWJPLUTFAB-XRMATMMJSA-N	586.634	3.396	0	3	KGAF	in-vitro
Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O	786630	PCQNRMSDYNTMOP-VMPREFPWSA-N	570.690	3.156	0	1	KGAF	
CN(CCCNC(=O)c1nn(C)c2c1Cc1ccccc1-2)CCCNC(=O)c1nn(C)c2c1Cc1ccccc1-2	1658500	ALYPQNQVLSGRNW-UHFFFAOYSA-N	537.668	3.168	0	1	KGAF	
COc1ccc(S(C)(=O)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C	3993749	QENZECCKNUZHEO-LVXARBLLSA-N	631.144	3.037	0	1	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)cc1OC	4205816	RLTKSTURWBGBGT-PZJWPPBQSA-N	527.799	3.337	0	1	KGAF	
COc1cc2c(cc1OC)C(c1ccnc(-n3nc(-c4cncnc4)c4ccccc4c3=O)c1)=N[C@H](CO)C2	13535308	XARBLJKEGWJAGR-FQEVSTJZSA-N	520.549	3.009	0	1	KGAF	
CCNC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)cc3c2OCC3)[C@H](c2ccccc2)C1	13975359	KFUPBBFSUUJFFY-SFTDATJTSA-N	515.540	3.293	0	1	KGAF	
Cc1ccc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1	26279640	IQRXOCGLSGCNLE-VWLOTQADSA-N	556.663	3.496	0	1	KGAF	
CCOCCCNc1snc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)n(C)c2)c1Cl	26576970	FHUPQASNXHODNO-UHFFFAOYSA-N	743.291	3.469	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCCc1ccccc1	26718541	DYQLFOSXHUWNAY-PKAZXPJPSA-N	649.877	3.067	0	1	KGAF	
CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C[C@H]2C[C@@H]2C(=O)OCC)C[C@@H]2C[C@@H]2C(=O)OCC)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21	29125132	MTAFKZCVXGJVEX-YIQMNOFKSA-N	703.797	3.389	0	1	KGAF	
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C3CCNCC3)CC2)c1	34717884	QACZHTZZUSYTGR-NDEPHWFRSA-N	547.725	3.252	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c3ccccc3)[C@H]21)C(C)(C)C	43203968	BGWQMUKSEXDJIL-PCVPZPMISA-N	518.702	3.453	0	1	KGAF	in-vitro
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198126	YUNXTNFTMZNEBW-NDBXHCKUSA-N	517.667	3.097	0	1	KGAF	
CCCCC[C@@H]1CCC[C@@]1(O)[C@H]1O[C@@H](Oc2cc(C(=O)O)cc3cc(C)c(C(C)=O)c(O)c23)[C@H](O)[C@@H](O)[C@@H]1O	85511813	FQGLFEBVICMQDN-PBTJEPINSA-N	546.613	3.053	0	1	KGAF	biogenic,in-vitro
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1	95549224	WYFXWUPYXCJJHI-KNEMIZHSSA-N	771.960	3.436	0	1	KGAF	
C[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccc(OCC(=O)O)cc23)C1	95577673	YRTXXGBYCJOVKB-UQBPGWFLSA-N	563.945	3.475	0	1	KGAF	
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)Oc4ccccc4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95611422	ZYZQXIUUNYVVMI-DGZIGSSISA-N	807.890	3.197	0	1	KGAF	
CCCC[C@H](NC(=O)OC(C)(C)C)[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@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C	95614543	KRDRXJBKEGQIGV-YBCWCLIYSA-N	831.953	3.440	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95823079	MBBKRZVZTMIJAL-DGUDUIIESA-N	538.645	3.357	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1	95901329	XQIKAWRGYKBNCI-FMWRLIIDSA-N	540.613	3.370	0	1	KGAF	
O=c1ccn(COCCCS(=O)(=O)C[C@@H](c2ccccc2)c2cccc(OC(F)(F)C(F)F)c2)c(=O)[nH]1	96172654	AVWUZUQSUPWZGX-FQEVSTJZSA-N	544.523	3.384	0	1	KGAF	
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1	98209063	CXUFZTSMYKDYRK-QKULBLGOSA-N	576.712	3.192	0	1	KGAF	in-vitro
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104619580	PTMLJQVXYNXAFF-WUFINQPMSA-N	589.689	3.330	0	1	KGAF	
Cc1ccc(-n2nc(C3CCN(C(=O)[C@H]4CN(C)CCO4)CC3)cc2NC(=O)c2cnn3cc(Br)cnc23)cc1	145863291	XKISAANNLVNJFJ-XMMPIXPASA-N	607.513	3.275	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccc(Br)cc4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	164002783	VJVZHHLHLSMTRS-UHFFFAOYSA-N	642.599	3.096	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCc3ccccc3)nc(-c3ccccc3)n2)CC1	167772525	YUNYABNGUKQYHF-QHCPKHFHSA-N	574.638	3.020	0	1	KGAF	
COC(=O)C1=C2CC[C@H]3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)[C@H]2CC[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	238733006	USJADHPCIDKVQY-LWPRCZFJSA-N	690.695	3.032	0	1	KGAF	
CC(C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H]([C@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C	238762773	YCOHIMQJGPGODE-NULAUTPRSA-N	584.717	3.067	0	1	KGAF	
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]3Nc3ccc(F)cc34)c3ccccc3N[C@H]21	238771099	YUDJVAREOIEPMZ-BJHDJDSNSA-N	682.756	3.189	0	1	KGAF	
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	255219534	IHSYMUOQDGPYKS-ASLMEGNVSA-N	564.760	3.228	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	257524086	QOOMNXCRAXXTJZ-PLVZBFPKSA-N	678.816	3.186	0	1	KGAF	endogenous,in-man
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O	257797411	ZSGIZQTTWRMUOQ-XXEZBABKSA-N	795.020	3.135	0	1	KGAF	endogenous,in-man
COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ccn(CC(=O)O)n3)cc21	299857975	PGHQMDYPFUUHMA-UHFFFAOYSA-N	541.369	3.123	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1	299880982	NELUEWFQDXZJCP-DCABOPQKSA-N	610.752	3.448	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(Br)=COc4ccc(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284744	DDYXZXITNQXJPN-YXJWJIDTSA-N	675.868	3.074	0	1	KGAF	
COc1cc(C=O)ccc1OC[C@@]1(c2ccccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287386	XFHSQYTUEJINIK-ITMWZBJBSA-N	721.111	3.345	0	1	KGAF	
CCc1ccc(CC(C)(C)[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309597	DHPSRQXKIGNZKV-NSBDNBHFSA-N	606.668	3.096	0	1	KGAF	
Cc1c(C)c(C)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)c1C	587313201	UCPVXJHNJRJIPL-CMGOAQFESA-N	592.641	3.179	0	1	KGAF	
Cc1coc2c1[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)c1c-2ccc2c1CCC[C@]2(C)CO	587317319	UZWJYDFWMVFBSD-QUAKEWGUSA-N	726.731	3.142	0	1	KGAF	
CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCOCC4)cn3)c(=O)c3ccccc23)cc1OCC	587669060	IJDVCDSOMBKPJA-UHFFFAOYSA-N	536.610	3.266	0	1	KGAF	
CNC(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1	1772600625	NKYOGQCSOMHDKS-DEOSSOPVSA-N	564.568	3.490	0	1	KGAF	
CP(C)(=O)c1ccccc1N=c1[nH]c(=Nc2ccc(C(=O)NC3CCNCC3)cc2F)[nH]c2[nH]ccc12	1857554559	MTJRKIOSSYJOAS-UHFFFAOYSA-N	521.537	3.158	0	1	KGAF	
CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CC23CCC(CC2)C3)NC(=O)c2ccc3ccccc3c2)C1	1857605369	ZMJYBBURYUUMBA-BASSOORYSA-N	711.864	3.443	0	1	KGAF	
COC(=O)c1cccc(/C=C/c2nc(N3CCC(CCNS(N)(=O)=O)CC3)c3cc(OC)c(OC)cc3n2)c1	1857637844	XYPIDCNPXHNDDT-BQYQJAHWSA-N	555.657	3.004	0	1	KGAF	
O=C(NCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)N=c2nc[nH]s2)c(F)c1	1857653333	FXTBLDWXLZMPPV-UHFFFAOYSA-N	510.878	3.382	0	1	KGAF	
C=CC(=O)NCCCC[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCN(c2cccc(C)n2)CC1	1857757383	NXCKSAMCTRLBIK-SANMLTNESA-N	592.766	3.077	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(=CC[C@H]4[C@@]3(C)C(=O)C[C@@]3(C)[C@H]([C@](C)(O)C(C)=O)[C@H](OC(C)=O)C[C@]43C)C(C)(C)C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356455131	IHESUMLWQXVXSX-KCZNQNCMSA-N	818.910	3.300	0	1	KGAF	
CC(C)(O)CCC(=O)[C@](C)(O)[C@]1(C)[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C	2356620067	DIELLGOYKSUKFX-NQNCDXIKSA-N	534.734	3.334	0	1	KGAF	
CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C(Cc4c(CO)ccc5c4C=CN[C@@H]5N)=CN=C3C2)c1	2356810208	AXFQNMKNNVHYQS-XURGWXAPSA-N	602.732	3.337	0	1	KGAF	
C[C@@]1(CO)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5[C@](C)(O)[C@@](O)(CO)CC[C@]5(C(=O)O)CC[C@@]43C)[C@]2(C)CC[C@H]1O	2356825742	HFMJCFIKZFVFQE-PZCFBXGDSA-N	520.707	3.264	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@@H]2O[C@]34CC(=O)O[C@H](c5ccoc5)[C@]3(C)CCC(=O)[C@]4(O)C[C@]21C	2356861336	UHRURNYDVVBBBS-KTIKMKSQSA-N	546.613	3.443	0	1	KGAF	
CNC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	770701	RJHCNWOHPBDOIN-DEOSSOPVSA-N	512.626	3.374	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1	787193	JLKQKFBIMFBBCV-SVBPBHIXSA-N	561.082	3.405	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1)[C@H]1Cc2ccccc2CN1	13559347	ZOGSKNWLMZTMHU-KAYWLYCHSA-N	503.046	3.431	0	1	KGAF	
COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1O	14944179	JOOTZGPUMCZHLH-PGRDOPGGSA-N	535.505	3.035	0	1	KGAF	
CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CN[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O	26575797	HSOSMQBCQQNBJI-HQPLKVBUSA-N	735.930	3.152	0	1	KGAF	
CCCc1nnnn1CC(I)=C(I)I	27643262	WBGJYRBUXYWNHZ-UHFFFAOYSA-N	529.889	3.100	0	1	KGAF	
CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	28714180	JBHKGXAJKBGAKP-UHFFFAOYSA-N	535.091	3.392	0	1	KGAF	
CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C(C)(C)C	28714479	ZCCKTWONJLKNEI-FZPDJCEMSA-N	564.628	3.355	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2[nH]1	42964085	MJFVZGPGHHUVND-NSGJQZOKSA-N	596.732	3.205	0	1	KGAF	
CCO[P@](=O)(O)Oc1ccc2nc3c(c(C)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C[C@]2(O)CC	49784026	NXZLKPFOLZAVSL-XMMPIXPASA-N	500.444	3.294	0	1	KGAF	
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C	58537924	CTXABLDXCRFKKK-TTZMFTMZSA-N	540.790	3.148	0	1	KGAF	
COc1c(C)c(OC)c(OC)c2c1C[C@H]1[C@H]3c4ccccc4C[C@@H](C(=O)N1[C@H]2CO)N3C(=O)OC(C)C	58591842	NTIQQFOEERHCDF-VVSUKSJXSA-N	510.587	3.334	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)c1	82196682	YHILDMDMXCKIAX-GVUKDKGQSA-N	512.647	3.460	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95687053	WOWAHTGQMAVLEM-WZOHSFFVSA-N	546.690	3.411	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O	95753609	DRBRVKGUSIXHOZ-SBZFUYPRSA-N	539.739	3.195	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1	95838355	WJHODSHFSGDTTO-GAKIBJFNSA-N	526.609	3.487	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H]2C(=O)N2CCNCC2)cs1	104949117	AOLKIJVSPPMOJX-HSZRJFAPSA-N	548.669	3.236	0	1	KGAF	
C[C@@H](c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1	116737809	HULWHZOGNQAZMZ-INIZCTEOSA-N	501.530	3.170	0	1	KGAF	
CC(=O)N[C@H](C(=O)NCCCC[C@@H](C(N)=O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1	148969082	WDGCLYKYPJTZLA-SMCANUKXSA-N	621.804	3.393	0	1	KGAF	
COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)c1	165658982	SVRHACVYTISLGX-BHYZAODMSA-N	648.801	3.212	0	1	KGAF	
CCCCNc1ncnc2c1nc(SCc1ccccc1)n2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O	165958857	MICKDWYYAMYGKT-WVSUBDOOSA-N	507.509	3.105	0	1	KGAF	
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCN[C@@H](CCO)C(=O)O)c1	205513737	DTTYAFWXCJLSCM-AWEZNQCLSA-N	508.305	3.436	0	1	KGAF	
COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(cc5F)OCC(=O)N6)(CC3)CO4)c2n1	206103097	OPZVIMZOOQSEBS-UHFFFAOYSA-N	511.529	3.447	0	1	KGAF	
CCOc1ccc(C[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)N(C)C(=O)CC)cc1	206316556	VCUKNDNIFAKRDT-URLMMPGGSA-N	544.696	3.367	0	1	KGAF	
COCCN1CCN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)CC1	217081862	NLXRDXKAIUCTPG-UHFFFAOYSA-N	652.800	3.433	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)CC2)[C@@H]1O	255200087	BKDRFPSNQMXZKP-ALRJYLEOSA-N	532.674	3.030	0	1	KGAF	
CCC(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)[C@]34CO[C@@](C)([C@H]3[C@H]3[C@H](C[C@@]3(C)OC(C)=O)[C@H](OC(=O)c3ccccc3)C4=O)[C@@H](OC(C)=O)[C@]2(OC(C)=O)C[C@H]1C	255218844	HVQVEQMVCYOICQ-FOSQQKCJSA-N	726.772	3.301	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H]1O	473113382	GQRZGXQUKPLNJS-FZGOKCJASA-N	793.104	3.174	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(F)cnc3[nH]2)NC(=O)OC(C)(C)C)cc1	586931768	DFDNYQMIMQBKRH-KRWDZBQOSA-N	533.630	3.124	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OCCN4CCCCC4)c(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286098	PUGVKXRDDQKRBF-XJSBJYOESA-N	684.138	3.155	0	1	KGAF	
Cc1ccc(C)c(-n2nc(C)c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2Cl)c1	587291475	OZUGFRRVVOQLPQ-HOPFLHDYSA-N	665.095	3.402	0	1	KGAF	
O=C(O)c1ccccc1SC[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313373	HAAKLZHLABGMJS-HXWRWISUSA-N	688.707	3.282	0	1	KGAF	
CC(C)c1ccc([C@]2(CCCC(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587321763	USYGFLJVCIDPQA-KRTLBNQGSA-N	650.677	3.170	0	1	KGAF	
CO[C@]12C=C[C@@]3([C@@H]4C(=O)N(CCCCCCNC(=O)OC(C)(C)C)C(=O)[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5	653845352	WXDLWTYKSQMFDU-HCKJFIJVSA-N	593.721	3.293	0	1	KGAF	
COc1cccc([C@@]2(c3ccccc3CN3CCN(C)CC3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1	963529777	XWOBIBXHYOHWBF-YZNIXAGQSA-N	501.627	3.347	0	1	KGAF	
CCN1C=C(C(=O)O)[C@]2(NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2cnc(N3CCNCC3)nc21	963817006	JHZBGOSCEDNAKU-WJOKGBTCSA-N	551.651	3.144	0	1	KGAF	
NC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772621763	VNEVNKQWRDCCAT-UHFFFAOYSA-N	544.950	3.050	0	1	KGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(NC(=O)c4ccccn4)c(OCC(=O)O)c3)CC2)cc1	1772643070	ZMJMIKMXGHOZQY-UHFFFAOYSA-N	554.625	3.095	0	1	KGAF	
COc1cc(-c2nc(CO[C@@H]3O[C@H](CSc4nnc(N)s4)[C@H]4OC5(CCCC5)O[C@H]43)no2)cc(OC)c1OC	1772650700	JXOAJXIWHPKKKC-OBZYLPMUSA-N	579.657	3.284	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCOCCOCCOCCNc6cccc7c6C(=O)N([C@@H]6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O	1857592422	GZJGPSZLUFRTMQ-KXQOOQHDSA-N	960.066	3.033	0	1	KGAF	
C[C@@H](CC=CC(C)(C)O)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@@H](O)C4(C)C)[C@@]3(CO)CC[C@@]12C	2356636909	ZMDHURZBJVNEPM-QHCHYVDSSA-N	636.867	3.073	0	1	KGAF	
COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN=c3c(=O)ccc3=O)cc1Br)[C@H]2O	2356669558	HAHYHNAVHHOLKJ-AOYPEHQESA-N	825.099	3.189	0	1	KGAF	
CC[C@H](O)[C@](C)(O)[C@@H]1OC(=O)N[C@H]([C@H](C)C[C@](C)(O)[C@@H]2O[C@H](Cc3ccc(OC)cc3)O[C@H]([C@H](C)C(=O)OC)[C@H]2C)[C@H]1C	2356697420	PWBFJVKVLXNVFZ-NHLDYUTPSA-N	609.757	3.205	0	1	KGAF	
COC(=O)C[C@@](O)(Cc1ccccc1)C(=O)OC1=C2c3cc4c(cc3CCN3CCC[C@@]23C=C1OC)OCO4	2356769067	WAHNMIKDNXYEDN-IHLOFXLRSA-N	533.577	3.141	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2	756126	YIPSZNDQMRFILF-FQLXRVMXSA-N	540.664	3.060	0	1	KGAF	
CSCC[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc1n2	13434763	AERWTVOXUHXGAE-NHCYSSNCSA-N	520.662	3.416	0	1	KGAF	biogenic
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)[C@@H]1CCCNC1)C2	27324521	MJYXHDTVRYPNCQ-PEMRLZPOSA-N	541.758	3.050	0	1	KGAF	
CCOC(=O)c1ccc(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	27865732	HRKMZDYGQKUYOP-VKLYJMJQSA-N	688.733	3.485	0	1	KGAF	
O=C(CCN1CCCC1)Nc1cc2c3c(cc(NC(=O)CCN4CCCC4)cc3c1)C(=O)N(CCCN1CCOCC1)C2=O	73195910	WBRYTRSQGUPHDJ-UHFFFAOYSA-N	604.752	3.007	0	1	KGAF	
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)N2CCN(S(=O)(=O)CC)CC2)CC1	73292357	BDNJKHFQQJXFNJ-PMERELPUSA-N	618.866	3.044	0	1	KGAF	
COc1ccc(CNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c(OC)c1	82197654	IEYQEZHPHJXFKP-UKILVPOCSA-N	504.587	3.043	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1	82236039	TXTSLEOSTUIJBX-FTJBHMTQSA-N	520.674	3.398	0	1	KGAF	
COCCN[C@@H]1CCc2ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)c2CC1	84759160	QUTLMJQMDUXAPK-VTFRQLMYSA-N	527.069	3.454	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95861167	IRMPOCWSMNNYEQ-KFDHSVMUSA-N	623.700	3.306	0	1	KGAF	
CC1(C)C[C@H]2C3=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@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1	96085467	GRNFGBBADZIGAQ-IJBRHCHSSA-N	873.090	3.235	0	1	KGAF	in-vitro
CC1(C(=O)N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C=N)CC2)CC1	98208607	BQFANXBGQBDGAL-ZBFHGGJFSA-N	569.524	3.488	0	1	KGAF	in-vitro
Oc1ccc([C@@H]2Oc3c(c(O)cc4c3[C@@H]3c5c(O)cc(O)cc5O[C@@](c5ccc(O)cc5)(O4)[C@H]3O)C[C@H]2O)cc1	100822314	LQRHGTVFFPMWCG-VBTGPZNISA-N	544.512	3.382	0	1	KGAF	endogenous,in-man
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1	104344671	XBXCOOJDXGUEQW-IZLXSDGUSA-N	607.752	3.472	0	1	KGAF	
O=C(NCC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCc1ccccc1	104497829	QBRQWLPANFXODS-OIFRRMEBSA-N	573.690	3.252	0	1	KGAF	
CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(OC)c(OC)c1)CC3	105228161	CEEAQCQUZXTDNH-IBGZPJMESA-N	551.644	3.161	0	1	KGAF	
COc1ccc(CC2CCS(=O)(=O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1	144781877	QQMXFCAIBQLBLD-UHFFFAOYSA-N	556.670	3.284	0	1	KGAF	
CCC(CC)(NC(=O)C(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1	149767123	BCIPILGGOSCOMC-HHHXNRCGSA-N	633.838	3.400	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1	164229743	KKXNWOKFKBFHCT-VSGBNLITSA-N	653.777	3.181	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H](O)[C@](CO)(OC(C)=O)[C@@H]2[C@H](NC(=O)c2cccc(Cl)c2)[C@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	169360885	ZFCROYMUCJCNSC-MRFSSKAISA-N	901.403	3.011	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C[C@@H](C)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	169368135	YHFPPEJTHPISLW-LYVXBILDSA-N	897.971	3.487	0	1	KGAF	
O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@H]3COc4ccccc4O3)s2)s1)[C@@H]1COc2ccccc2O1	169697717	POOBMCCSSJOLFL-BGYRXZFFSA-N	612.715	3.465	0	1	KGAF	
Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)O[C@@H]2/C=C1\NC(=O)[C@@H](C[C@@]2(O)c3ccccc3N3C(=O)C4(CC4)N[C@@H]32)n2c1nc1ccccc1c2=O	207013583	HPHYQZNMDQIWSH-MOWMLHRZSA-N	705.724	3.176	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2O[C@@]12CCNC2	220139529	SQLBMJAHKLVVEE-JGXREDOWSA-N	567.484	3.361	0	1	KGAF	
CO[C@@]1(C)c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C	238788849	CJTOTGKHOAAHOA-ZRYWKQOPSA-N	506.592	3.296	0	1	KGAF	
CC(C)C(=O)CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]45C[C@]35[C@H](O)C[C@]12C	255196232	APNOBRRKGDSVMK-BBBVMDEBSA-N	636.867	3.194	0	1	KGAF	
COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@]4(CN5c6c(OC)cccc6[C@@]67CCN8CC[C@@H]9OC(=O)C[C@]9(C[C@](O)(C4)[C@H]56)[C@H]87)[C@@H]4OCC[C@]4(C1)[C@H]23	255271848	UPBQNQKXSOAYQO-ZPKLADGSSA-N	732.878	3.484	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1	299811218	QFTJRIDGMOYKLO-POIHAMBBSA-N	725.865	3.116	0	1	KGAF	
Cc1cn(Cc2cn(C[C@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)c(O)nc1=O	299840043	VCTSSMZRSCOLSM-SLQPCKNISA-N	611.592	3.362	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7nc(Cl)c[nH]c-7n6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586908212	JKDSZHKRUPRZIG-OPHROOCFSA-N	573.090	3.355	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(Br)c1OC(C)C	587282021	IMEJZDZJMGDEQK-WSWROVAQSA-N	689.508	3.196	0	1	KGAF	
CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@H](C)Cc2cc(Br)c(F)cc21	587842451	DZOOTNCLBIKWIF-MCMMXHMISA-N	525.396	3.116	0	1	KGAF	
O=C(Cc1ccccc1)Nc1nnc(O[C@@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1	653714964	JGTIIKRXHSZCBG-GOSISDBHSA-N	521.628	3.410	0	1	KGAF	
COc1cc(CN(C)[C@H](c2ccc(Cl)cc2)[C@H](C)C(=O)O)ccc1OCCn1c(=O)ccn(C)c1=O	1772587387	NYDPODMAXLHQFA-XDHUDOTRSA-N	515.994	3.182	0	1	KGAF	
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)N3Cc4c(F)ccc(F)c4C3)CN2C1=O	1857742653	MJGVUOVKTLGETI-XVSPDDPCSA-N	749.834	3.283	0	1	KGAF	
CNC(=O)c1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCO)C4)C3)cnc12	1911571727	SHOZHOOYFGLDBV-CVEARBPZSA-N	532.476	3.243	0	1	KGAF	
CC(=O)OC(C)(C)[C@H]1O[C@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O	2356395205	NCPUFUMYGPQEOY-UDTRAULVSA-N	692.887	3.053	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C=C[C@@H]1C	2356693532	JJEXXRLQYFLSMX-OFUUKQAWSA-N	664.877	3.185	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)C(=CC(=O)OC)C[C@H](C)[C@H]1C)OCO3	2356756991	JXMLIDFLHAGBOD-VQBQCZKRSA-N	516.543	3.193	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCS(=O)(=O)N1CCSCC1	2356761950	OEDRHIPKUUDDGY-QIAHQPDOSA-N	690.885	3.184	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c([C@H](Cc3cccc(O)c3)C3=CCNC(N)=C3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C@@H](N)C=C1	2356854317	RNPDCAAYMCBSRE-GVGQNZMRSA-N	712.800	3.005	0	1	KGAF	
CC[C@@H](NC(=O)c1ccc(C(=N)N2CCSC2)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1	3979000	HDZLABVCRGBRRD-HXUWFJFHSA-N	506.644	3.405	0	1	KGAF	
Nc1cc(C2=NO[C@](Cn3cccn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl	25974894	SAZSSIWQOHGUHM-RUZDIDTESA-N	552.016	3.030	0	1	KGAF	
O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)CN1	27086591	QFIJWBZFAOLCKZ-IUNZSJPTSA-N	604.711	3.042	0	1	KGAF	
CC(C)c1nnn(CC(I)=C(I)I)n1	27635749	HXXMGFHOEURIHO-UHFFFAOYSA-N	529.889	3.271	0	1	KGAF	
NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	28761732	UEDNQLLZQOYYJJ-CMTIAEDTSA-N	595.589	3.056	0	1	KGAF	
NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2cccc(C(F)(F)F)c2)n1	43206258	YMHVLTFYXPZXNN-OAQYLSRUSA-N	507.472	3.349	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4ccc(OC(C)C)cc4)CC3)nc(NC[C@@H](C)O)c2cc1OC	82118396	FYCKEAMYBGQNHX-GOSISDBHSA-N	509.607	3.189	0	1	KGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1OC)CC3	82196436	SPCCKHDFEBPBBI-KRWDZBQOSA-N	517.586	3.354	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C	95680249	VBAUAYUAGSDNTR-IEGUWTFLSA-N	558.623	3.392	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H](C)CCCCO[C@H]1CN(C)Cc1ccncc1	95852985	GAZXHMFIMHCKKU-FPZRTEDSSA-N	576.760	3.381	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1	95901570	VAXWNMUXFDPDKL-PDTKEWMGSA-N	501.583	3.006	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)CON1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	101248633	ASYDZESOXVSRHJ-UBJJLWHUSA-N	587.673	3.363	0	1	KGAF	
COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3[C@H](OC(C)=O)[C@H](OC(=O)c4ccccc4)[C@H](C2)N3C)cc(OC)c1OC	101558008	GNYNJIIKCOEBRO-ZBKLWRDVSA-N	539.581	3.271	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3cccc(F)c3F)C1=O)N2	101981641	KQWSBCPJAUWKHF-MNKIOEDSSA-N	578.619	3.118	0	1	KGAF	
Cc1ccc(N2CCN(C(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)CCC(=O)N4)c3ccccc3)CC2)cc1	142900228	NWNTVXCJXSIQMG-MHZLTWQESA-N	518.639	3.248	0	1	KGAF	
COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1	169354466	IOOKOVSIRAEBPQ-DPUPFUIOSA-N	550.700	3.109	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	169359313	YGRHVRGPDQTMER-KKKIVUQOSA-N	803.088	3.071	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O	255229296	LWBFDADHSVYUPS-MCFKJYMUSA-N	738.956	3.242	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	299886882	XXOSCSSUGHMVCB-XYHYBEPMSA-N	575.131	3.010	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(Br)c(O)c4[nH]3)cccc12	586934777	IVKPCQSFIMOACU-MRXNPFEDSA-N	532.420	3.145	0	1	KGAF	
COC(=O)c1cc(Cl)c2[nH]c(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nc2c1	587129618	XRDLQESQCPHVLH-SYKYGTKKSA-N	930.294	3.145	0	1	KGAF	
CC(C)(C)C(=O)Nc1c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(I)nc1Cl	587294447	MEUQZQQYTFDIBJ-NDHHRUCDSA-N	782.968	3.275	0	1	KGAF	
CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295248	KVGQNHPKYUVEAF-XKDSQCQSSA-N	877.985	3.421	0	1	KGAF	
CC(C)(C)OC(=O)N1CCn2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3cccc(c32)C1	587301652	JDLHYCFDUQSYPW-GHQKCLERSA-N	716.740	3.343	0	1	KGAF	
Cc1ccccc1[C@]1(CC(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311236	PSIAPSVDMKWJOF-ZKMUMBDFSA-N	592.641	3.146	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C	587313081	AXLCAYMOCWPASY-HDZGODSESA-N	848.851	3.079	0	1	KGAF	
Cc1ccccc1OCc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1	587313730	DQMDLXHCKJYXFX-CUOCVEGISA-N	632.618	3.118	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1	587494061	VYZIUOJMQPTVRK-AZGAKELHSA-N	507.568	3.242	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(CC1CCOCC1)c1ccccc1	961950121	LKUQKBGDRBBQPG-WSZLSEGOSA-N	555.675	3.439	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12C=C(C)OC(=O)/C2=C/NNc1ccc(Cl)cc1	962046538	RIHAPARUBLEAMV-SNQWPSBWSA-N	630.101	3.188	0	1	KGAF	
C[C@H]1c2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2CCN1S(C)(=O)=O	1772642863	WFSTYLJLIRNPTM-ZDUSSCGKSA-N	517.549	3.358	0	1	KGAF	
O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F	1857653792	SPYJASIVXZJYAM-KRWDZBQOSA-N	544.885	3.356	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@]1(C(=O)O)C=C1C[C@@H](CO)CC[C@]12C1(c2ccccc2O)CCCCC1	2356686844	UYZOMBOQLQJCJX-RJHLXUKSSA-N	895.959	3.204	0	1	KGAF	
CN1[C@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@H]2[C@H]1CCN2Cc1cccc(OC(F)(F)F)c1	2356871220	XYVJSYSZXWJKMH-QFZRFWILSA-N	516.564	3.328	0	1	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	776522	NCTXZGXPACDWGL-DEOSSOPVSA-N	510.635	3.201	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cccc(C)c3NC(=O)[C@H]2Cc2ccccc2)cc1	786813	GPOFZQVKYXHCAS-XRKRLSELSA-N	556.663	3.199	0	1	KGAF	
C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	786922	DWQQZQOIQZNRPS-IDISGSTGSA-N	514.626	3.072	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2cccc(c2)OCCCCNC1=O	14943203	KECRHHMVDCUMCW-YVHASNINSA-N	582.742	3.071	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H]1Cc2ccccc2CN1CC(O)CN1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](C(=O)NC(C)(C)C)C(C)C)C(=O)NC(C)(C)C	27627127	BYOWPXHGRRGXTL-VZMPHWKDSA-N	718.984	3.312	0	1	KGAF	
CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)c2cccnc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1	28572261	ONBHKIJPHBOPAS-RZFNWQHOSA-N	522.602	3.190	0	1	KGAF	
CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(C)=O)CC1	36286100	LGKJAWXHTMWMPF-FQLXRVMXSA-N	587.721	3.123	0	1	KGAF	
Cc1ccc(C(=O)OCC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1	58590872	RJHOPNSDBWXJGQ-SVBPBHIXSA-N	587.677	3.007	0	1	KGAF	
Cc1cc(C(C)(C)c2cc(C)c(OC[C@@H](O)CN3CCN(C)CC3)c(C)c2)cc(C)c1OC[C@@H](O)CN1CCN(C)CC1	64527343	HYARATZRBNBONA-ACHIHNKUSA-N	596.857	3.220	0	1	KGAF	
C[C@H]1CC[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@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2[C@@]1(C)O	85640311	RRIMLWHUVCZACL-LAWUVOHKSA-N	634.851	3.463	0	1	KGAF	in-man
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C	95561938	NQJJSJZRXJBXHZ-GOTSBHOMSA-N	527.618	3.487	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O	95736685	ZSEYPCRPEDKTKW-IDIXZGLXSA-N	697.902	3.399	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95861788	KEJFTVNXBCIWBZ-YRNRMSPPSA-N	516.561	3.238	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@H]2CO)cc1	95905970	JWVVFDDRMVPVTB-CZAAIQMYSA-N	501.432	3.195	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccccn1	96270501	HXIYKPJHHVMGIL-VCOUNFBDSA-N	502.059	3.151	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	100329855	MGSCZTDFMFVTBN-VDWGHMIBSA-N	615.774	3.266	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104378763	CGQRYEABBBNVEF-WDYNHAJCSA-N	607.752	3.472	0	1	KGAF	
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	105023020	WNSRJXQPIDSREG-JIQLLMHVSA-N	525.024	3.285	0	1	KGAF	
CC(C)[C@@H](CS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)N(O)C=O	114404774	HXZPYZWICHZKRL-RUZDIDTESA-N	548.621	3.166	0	1	KGAF	
O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(N7CCOCC7)nc56)(CC3)OC4)nc2N1	149259923	DLRCXWPQWVOEOS-UHFFFAOYSA-N	548.619	3.136	0	1	KGAF	
NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)cc1	168403873	JPGDXISNZNIJDY-CIAFKFPVSA-N	544.471	3.222	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1	169312912	KWSIQJUNYMMCTB-UHFFFAOYSA-N	614.654	3.417	0	1	KGAF	in-vitro
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC[C@@H](O)CNCCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	169357386	JLVXCWYHQIYPLC-PNJIYPFKSA-N	911.184	3.003	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1	169729306	ASPCWFGSNWXDNM-LCKZYJKESA-N	804.039	3.429	0	1	KGAF	
CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC	169729310	BHWORCLSCSDDIS-KGQRJLKYSA-N	778.001	3.039	0	1	KGAF	
Cc1ccc(-n2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2NC(=O)c2cnn3cccnc23)cc1	203750914	NDSUXHHLHMRGQY-UHFFFAOYSA-N	543.609	3.164	0	1	KGAF	
C=CC(=O)Nc1cnc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)cn1	220152973	BTYZWCCGVWTETJ-UHFFFAOYSA-N	521.965	3.328	0	1	KGAF	
O=C(O)c1ccc(NC(=O)[C@H]2c3ccnc(N4CCOCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1	224062834	MTZANQJFDILYMU-KKGOCVRDSA-N	633.040	3.163	0	1	KGAF	
CC(C)=CCc1cc([C@@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O	238786865	BPXZDMDUBWPVLG-RUCFNQPNSA-N	570.635	3.350	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C5=C(CC[C@@H]43)[C@@H]3CC(C)(C)CC[C@]3(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC5)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	255201902	CESLMJOIHBNCGO-MEYMADEWSA-N	750.967	3.098	0	1	KGAF	
CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O[C@H](OCC(=O)OC)C(=O)O)[C@@H]1O	255269523	SZEQSAPRFOQTFH-YVWYJZOJSA-N	997.182	3.292	0	1	KGAF	
CCC[C@H](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)N[C@H](C)CC	261160925	QUYMXKYHCFJIIB-AYUDHVRJSA-N	695.906	3.082	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1CC(OCc2ccccc2)=CC1=O	299835633	MEUAKKXDWKGZKJ-BTXSMLBBSA-N	639.838	3.165	0	1	KGAF	
COc1cncc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@H]3O)[nH]c12	586906161	CJJNFJQNDLLADP-MEPNYTPBSA-N	567.683	3.364	0	1	KGAF	
C[C@@H](CC(=O)O)C[C@@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281195	AJPWWIJYWPVKOE-XBDXVCGPSA-N	701.519	3.055	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccn2-c2ccc(Br)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281567	HZCFSPBWRIKMDT-RHDLFITASA-N	666.477	3.190	0	1	KGAF	
CC(C)(C)OC(=O)n1ccc2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc21	587299250	QIEANSWELBDXPR-NSBDNBHFSA-N	661.660	3.375	0	1	KGAF	
CC(C)(C)OC(=O)N1CCCc2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc21	587300317	ARHWIGBNXIMJRL-CUOCVEGISA-N	677.703	3.325	0	1	KGAF	
COc1cccc(COc2cccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587307726	OYXUEUCLFUYAOE-NVGCTPTOSA-N	658.656	3.225	0	1	KGAF	
C[C@@]1(c2ccc(O[C@@H](C(=O)O)c3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310138	WMQFJSCNCAZGCK-OCPCQBLISA-N	686.666	3.016	0	1	KGAF	
Cc1sc2ccccc2c1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587321183	RWPVRQQLWLHABW-FBNTWJQASA-N	606.649	3.334	0	1	KGAF	
CCOC(=O)CCC[C@]1(c2ccc(F)cc2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961786092	NTPQVBZUAZLIEL-DWDWHFOYSA-N	589.664	3.494	0	1	KGAF	
CC1(C)CC(n2cc(CNC(=O)CNC(=O)[C@@H]3Cc4c([nH]c5ccccc45)CN3C(=O)[C@@H]3Cc4c([nH]c5ccccc45)CN3)nn2)CC(C)(C)N1[O]	1772574247	VONUNDNIJOXUTO-DITALETJSA-N	705.844	3.181	0	1	KGAF	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC3CCN(Cc4ccccc4)CC3)cc2)nc(OC)n1	1772633524	RWENJUYSLKRIMB-UHFFFAOYSA-N	542.687	3.246	0	1	KGAF	
CO[C@]12O[C@H]3C[C@@]4(C)C(=C[C@H]3O[C@@H](O[C@@H](C)[C@H]1O)[C@@H]2O)CC[C@@H]1[C@@H]4CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O	1857623599	MPNWICWZBYJUOX-CIGGUFGPSA-N	558.668	3.004	0	1	KGAF	
O=C(CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1)NCCOCCNc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1911586536	WKCSJTXSYCNHBY-VSJLXWSYSA-N	843.921	3.040	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C2=C(C)[C@H](O)C[C@@](C(C)(C)O)([C@H](OC(C)=O)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(C)=O)[C@]3(C)[C@@H]1OC(C)=O)C2(C)C	2356333269	OZIMPKBLWPXMGY-TZYYGQOUSA-N	692.799	3.265	0	1	KGAF	
CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]3[C@@H](OC[C@]13C)[C@@H](O)[C@@]1(C)C3=CC[C@@H]([C@@H]4CO[C@H](O)C4)[C@@]3(C)CC[C@@H]12	2356375330	ZEXZVHYODLRTMZ-QXEVDDEHSA-N	532.674	3.379	0	1	KGAF	
O=C1c2c(O)cc(O)cc2O[C@@]2(c3ccc(O)cc3)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3[C@]12O	2356418262	CZKNUJCMYUBLGQ-KYJUHHDHSA-N	570.462	3.402	0	1	KGAF	
COC(=O)C1=C2[C@]3([C@H]4C[C@H]5[C@@H](CC[C@H](C)N53)[C@]2(OC(C)=O)C4)[C@@H]2CC[C@H](O)[C@H](OC)[C@H]2[C@H]1C(=O)Oc1ccccc1	2356440230	SPFNGNCLOZYRQT-FSDAPVLASA-N	565.663	3.041	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@]1(O)[C@@H]1O[C@@]4([C@H](C)CC)O[C@@]15C1=CC(=O)O[C@H](c6ccoc6)[C@]1(C)CC[C@]5(O4)[C@]3(C)[C@@H]2[C@@H](O)C(=O)OC	2356456577	JTGDLRQPWQUGEM-WBATYEROSA-N	698.762	3.161	0	1	KGAF	
C[C@@H](OC(=O)C=Cc1ccccc1)[C@]1(O)CC[C@@]2(O)[C@]3(O)C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C	2356490136	XYEAISIWVWEEAZ-VCQUOYIWSA-N	676.803	3.317	0	1	KGAF	
CC1(C)C[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@]2(C)[C@H]1CC[C@]1(C)[C@H]2CC=C2[C@@H]3C[C@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]21C	2356576308	VTAJIXDZFCRWBR-XRQVUGTMSA-N	808.959	3.067	0	1	KGAF	
COc1cc(C=CC(=O)O[C@H]2C[C@H]3C[C@@H](OC(=O)Cc4cccc(O)c4)C[C@H]2N3C)cc(OC)c1OC	2356603761	IYHVGWKIDIDOTL-ADHNFCLRSA-N	511.571	3.364	0	1	KGAF	
COC(=O)[C@](O)(C[C@H](C)CCC=C(C)CCC=C(C)CCCC1=CCN(CC(=O)O)C1=O)[C@@](C)(O)C(=O)OC	2356632449	BXUMMDVJUSSJPJ-MXUAVAHLSA-N	551.677	3.317	0	1	KGAF	
CNC[C@H](CN)C[C@H](c1cnc[nH]1)[C@@H]1NC(=O)C[C@@H]1C[C@@H]1[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@](C)(CO)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@](C)(CO)C[C@@H]6CCC[C@@H](C[C@]65C(=O)O)[C@]43C)[C@@]12C	2356768729	ULNOBPKLFPOLLC-YMIRQWOLSA-N	954.260	3.061	0	1	KGAF	
O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1	3932392	NUWUKVFQPXUSBR-SFHVURJKSA-N	521.686	3.057	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CC(=O)N(CCc2ccccc2)CC1=O)OCc1ccccc1	13819392	WWJXDXQVSFLZSC-FTJBHMTQSA-N	513.594	3.053	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N(CCCNCCCCCCNCCCN1C(=O)c3ccccc3C1=O)C2=O	28520687	JLAHZSJOHUABBA-UHFFFAOYSA-N	504.631	3.407	0	1	KGAF	
Cn1c(N2CCCN(CCCN3c4ccccc4CCc4ccc(C(C)(C)C(=O)O)cc43)CC2)cc(=O)n(C)c1=O	71329355	DVZWFDDQIOLGDS-UHFFFAOYSA-N	559.711	3.285	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C	95687909	HBGRBISSXVZFFG-KHCICDEESA-N	512.607	3.310	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C	95688661	UCVSNTHCJARTNZ-KYTVRQNUSA-N	573.691	3.366	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)C2=O	95832936	PIEYFDPEULDOHU-QYWGDWMGSA-N	530.626	3.205	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95848313	BTLFULALILTTIG-CUAXAMRHSA-N	509.603	3.116	0	1	KGAF	
O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2	95901841	ZUSAVEKAEPAMKG-ZOMOEZKFSA-N	513.594	3.232	0	1	KGAF	
COc1cc(C[C@H]2C(=O)O[C@H](c3cc(OC)c4c(c3)[C@H](CO)[C@@H](c3ccc(O)c(OC)c3)O4)[C@@H]2CO)ccc1O	95910833	GHFUODOUWGINDQ-WDOQVDGPSA-N	552.576	3.399	0	1	KGAF	biogenic,in-vitro
CCc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(C4CCOCC4)C[C@@H]2C)C3(C)C)nc1	114184013	HPOIOIFHLLQIEX-MSOLQXFVSA-N	509.655	3.364	0	1	KGAF	
CCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](N)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)O	150537663	DTHDBWXZNXEZIN-MPJXNKHJSA-N	880.056	3.208	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	165721328	QSJPVPPPZPYHBP-ODZKJMSWSA-N	701.887	3.165	0	1	KGAF	
C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@@H]2C[C@@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C	169292265	FINYNECBRYBQJR-GUMWYLQFSA-N	659.817	3.132	0	1	KGAF	
CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O	210285751	PBRSIHXDDHBUFT-WPQIEPPYSA-N	549.672	3.033	0	1	KGAF	
CNC(=O)[C@@H]1[C@H](OC(C)=O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1	238753726	HYOMTNPQTWGEHI-GKUJDVGKSA-N	533.577	3.279	0	1	KGAF	
CCC[C@@H]1OC(=O)CCCCCCCCCCCCCCC=CC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC1=O	253848938	CCPSYWYRGCOAMY-RVGFCYMMSA-N	543.742	3.040	0	1	KGAF	
CC[C@H](C)CNC(=O)C[P@](=O)(O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	253856483	ZQDBBPUTYSTPQE-JTAYKCCVSA-N	662.769	3.494	0	1	KGAF	
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	253986593	OZVBMTJYIDMWIL-JWTKJWFUSA-N	654.606	3.193	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(Cl)cnc(Cl)c4[nH]3)cccc12	586935555	LTUHZVAGJAAWCU-AWEZNQCLSA-N	507.403	3.379	0	1	KGAF	
C[C@]1(c2ccnc3cc(Br)ccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288156	ZOWJGQQJJDIDGH-JQEKMVKZSA-N	666.477	3.122	0	1	KGAF	
CC1CCN(CCC[C@]2(c3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587293494	ILGNYADYDSOEEN-QPBKTWBUSA-N	679.738	3.443	0	1	KGAF	
COc1cc2c3c(c1)O[C@@](C1CCN(C(=O)OC(C)(C)C)CC1)(C1C(=O)OC(C)(C)OC1=O)[C@@H](C2)C3=O	587439647	WCDUBHPJOUFJMB-CBZJRKILSA-N	515.559	3.281	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(CSc1nc[nH]n1)c1ccc(Cl)cc1	962043575	LEZFMNSRRWSYHG-BRWNIOCJSA-N	605.120	3.186	0	1	KGAF	
O=C(Nc1cc(C(=O)N2C[C@H](O)[C@H](O)C2)nn1-c1ccccc1)c1cc(-c2ccccn2)c(F)cc1Cl	1772584962	JZMNKZFIRBQOIY-ZRZAMGCNSA-N	521.936	3.157	0	1	KGAF	
COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OCc4ncco4)cn3)cc(F)c1F)NC(=N)S2	1857558813	LPXQIVMHUYETDK-PBNUPURSSA-N	516.530	3.466	0	1	KGAF	
O=C1CC[C@@H](N2Cc3c(OCc4ccc(C(=O)N5CCN(c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1	1911586010	JTKYSCGXJUZDKJ-AREMUKBSSA-N	556.594	3.128	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OCc3ccccc3)[C@@H](O)[C@H]3[C@@H](O)[C@@]1(OC3(C)C)[C@@](C)(O)CC[C@H]2OCc1ccccc1	2356404129	DFFNKAXBULMFDB-XHZZCAOASA-N	540.653	3.151	0	1	KGAF	
CC(=O)CCC[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)CC1=O	2356422884	WTOZOMIUDQALQU-VGJGPUCNSA-N	512.596	3.068	0	1	KGAF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O[C@@H]6O[C@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)[C@@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356753693	VEBWDEUHONOFKN-OTWNCNNLSA-N	658.851	3.444	0	1	KGAF	
CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C(Cc4cccc(C(N)N)c4)=CN=C3C2)c1	2356841339	NHKJOZHCQYUHBZ-AHWVRZQESA-N	548.684	3.229	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@]23[C@@H](C(=O)O)C=C[C@H]3C2=C[C](N)NC=C2)c1O	2356870880	DOCFZIIJGZOYNS-XYMFGXOHSA-N	807.962	3.119	0	1	KGAF	
CNCCCCC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	26401110	DOGHEWNEANTARQ-ZJFWYQNLSA-N	700.922	3.057	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(I)c(Br)c2)no1	27329076	SNNBVQCDFCRWJX-BUXKBTBVSA-N	693.229	3.424	0	1	KGAF	
COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)n3nc(-c4cccc(O)c4)nc3c2C(N)=O)cc(OC)c1	38517410	JQVIBYQWWUOARA-VQTJNVASSA-N	518.578	3.038	0	1	KGAF	in-vitro
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCN(Cc1ccc(OC)cc1)C4	40980630	FOBMKJBQKXQNAA-PMERELPUSA-N	525.561	3.440	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC(OC)C3)cc(-c3ccccc3)n2)CC1	49763129	IYVMXLDBNHAFQD-VWLOTQADSA-N	595.697	3.018	0	1	KGAF	
CCCC(=O)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1	72107615	AMJMMHUBNHQWSR-RUZDIDTESA-N	502.541	3.144	0	1	KGAF	
CC[C@H](C)[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O	73165016	OJESPZZSUUGAKK-IWSNZJKDSA-N	554.707	3.234	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2	95680883	ISFOGKPYLKSTDN-RRQZXNHTSA-N	501.599	3.417	0	1	KGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95731722	HCERARMSZYIAOP-JEJCRDRQSA-N	502.633	3.319	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95849080	WOHYWJSEENQCMJ-VKIDHGPPSA-N	509.647	3.325	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O2	95862460	ZINXVNZVRYRPDH-WCJKSRRJSA-N	530.626	3.205	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1	95899420	CDCQWOHUAJQMFS-NOGZMFEUSA-N	526.586	3.327	0	1	KGAF	
C[C@@H](OCc1ccccc1)[C@H]1NC(=O)[C@@H](CCCCCCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN)NC1=O	96131204	BANRIDLUSUCXCO-GOTLOJFNSA-N	823.052	3.424	0	1	KGAF	
CCCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3OCC(=O)c3ccccc3)[C@H]2OC(C)=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	96902793	IZYFKQMOSHSUCE-GXJFKZMOSA-N	828.993	3.422	0	1	KGAF	
C[C@@H](CCC[C@@H](CO)COS(=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]1C[C@H]3O	118936754	KAOLEMQCYWHOJQ-PJKOQZLSSA-N	532.740	3.182	0	1	KGAF	endogenous,in-man
CN(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	169342933	UVGGPIRYERVAFM-KAWFJRQCSA-N	535.472	3.093	0	1	KGAF	
Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4cccnn4)COC3)c(F)c2)no1	169710390	LSWDLQVHQFWVKW-GFCCVEGCSA-N	555.929	3.205	0	1	KGAF	
COC(=O)n1cc(C[C@H](NC(=O)C[C@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	169728687	ALNKYQMLZWZRGR-VBBWNAQBSA-N	746.865	3.327	0	1	KGAF	
COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(N[C@H]3CCCC[C@@H]3N(C)S(C)(=O)=O)n1)C(C)(C)CN2	221706231	XJWAGWFUSUTJIC-FPOVZHCZSA-N	559.737	3.383	0	1	KGAF	
CN(C)CCCNC(=O)Cn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)cc2)CC3)n1	224958831	JTKKDJAXGOCIOK-UHFFFAOYSA-N	565.686	3.051	0	1	KGAF	
CO[C@H](C[C@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C/C=C/c1cnc(C)o1)[C@]1(O)[C@H](C)C(=O)N(C)[C@@]12C(=O)O[C@H]2C	255216538	HJFUGGXMWBXPMX-YGIFNDEISA-N	683.843	3.430	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1[C@H]2OC[C@@]3(C)[C@@H](OC(C)=O)C[C@@H](O)[C@](C)([C@H]23)[C@@H]2C[C@@H](O)O[C@@H]3C[C@H](C4=CCOC4=O)C(C)=C3[C@]21C	255256802	OVOJZOGJIHRBMM-XBOMZCKFSA-N	600.705	3.151	0	1	KGAF	
COc1cc(C(N)=O)c(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5nccc(C)n5)ccc42)C3)cn1	299854905	AOKZCDRMHWHQCF-RUZDIDTESA-N	526.641	3.109	0	1	KGAF	
COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccc(OCc3ccccc3)cc2)c1	299863152	OOGZWXQNBBIFCX-SVBPBHIXSA-N	561.683	3.147	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	299878829	JUWDKXSAMIVYNB-IZORYLLQSA-N	517.070	3.322	0	1	KGAF	
CC(C)OC(=O)OCOc1c2c(c3n(c1=O)[C@]1(CC[C@@H]4C[C@@]41CO)N(C)C3=O)CCN(Cc1ccc(F)c(Cl)c1)C2=O	473112983	FCNBHHPBMGPORM-RVSBYCHLSA-N	604.031	3.268	0	1	KGAF	
CN(C)S(=O)(=O)c1cccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@@H]3O)[nH]c12	586908869	KAOPIQYBXLDZDG-YQAXYMDWSA-N	643.803	3.210	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cc5c(cc4[nH]3)OCC(=O)N5)cccc12	586944308	RNAKNHBCMRTIMH-SFHVURJKSA-N	522.631	3.262	0	1	KGAF	
O=S(=O)(c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1)N1CCOCC1	586961137	PXGXFSYAFACVET-DKLXNKCPSA-N	530.672	3.278	0	1	KGAF	
Cc1ccc(Oc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cn2)cc1	587306214	PFVGXXKRFQHMEQ-BIUVMLSKSA-N	629.618	3.133	0	1	KGAF	
Cc1ccc(-c2ccccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1	587316174	QAVYEWWOHLXDKT-PUJFXAHDSA-N	602.592	3.206	0	1	KGAF	
COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)ccc1OC	587945713	MUMPXDADSAAEED-UHFFFAOYSA-N	518.509	3.365	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1cc(F)cc(I)c1	961951922	PEAUYGMGFIOKMY-SDHOMARFSA-N	601.416	3.211	0	1	KGAF	
COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2OC)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N	963151810	HTOKADDMODOMAK-PMERELPUSA-N	548.592	3.378	0	1	KGAF	
COC(=O)C[C@@H]1C(=O)N(Cc2ccc(OC)c(OC)c2)C=C[C@@]12NCC1(CCOCC1)c1cc(OC)c(OC)cc12	963194112	XGPGTBUHETUIKS-IPBJYNAHSA-N	566.651	3.303	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]12CC(=O)C[C@@H](c1cccs1)[C@@H]2n1cncn1	963685617	HNAITUCOWZAPDU-SDKKJYFBSA-N	571.659	3.036	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2/C=C\CNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O	1772580130	DBCWMJXIDHBLSB-XPEZSHGJSA-N	536.692	3.480	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)OCCN3CCOCC3)cc2)o1)[C@@H](CC)N(O)C=O	1857565316	XWPSTAJLZNPZTP-JWQCQUIFSA-N	586.686	3.062	0	1	KGAF	
CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1	1857569974	YWTIZNJLNUJDKY-KHBQZPANSA-N	584.783	3.107	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(cc2)C=CNC1=O	1857743989	FVNFFLRFGDISJF-JNPJRKKDSA-N	557.695	3.321	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@@]4(C)[C@H]5CC=C6[C@@H](CC[C@]7(C(=O)O)CCC(C)(C)C[C@H]67)[C@@]5(C)CC[C@@H]4[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	2356438358	CHJQTNXEPROGGR-JLRWRACKSA-N	736.940	3.131	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H]([C@@H]6C=C[C@](CCCN)(c7cnc[nH]7)[C@@H]7NC(=O)C8(CCCC8)[C@H]67)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)([C@H](O)CO)[C@@H]5CC[C@@]43C)[C@@H]2C1	2356508301	TYQDNYREVPOGAJ-YOXZGHDYSA-N	979.266	3.461	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)C=Cc3ccccc3)C[C@H]3[C@@H](OC(C)=O)[C@@]1(OC3(C)C)[C@@](C)(O)CC[C@H]2OC(C)=O	2356567005	CQQZBDQIENVBPF-QYMKXVLBSA-N	558.624	3.137	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]3(C)[C@@]4(O)CC[C@]3(O)[C@@H](C)O)C2)O[C@H](C)[C@H]1O	2356678773	SMOUAFMAHYJWIP-BRZHHNMISA-N	632.791	3.102	0	1	KGAF	
C[C@@H]1CC[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](OS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O	2356828172	ITJMEKGEPGCTFW-HTHUEVSBSA-N	714.915	3.290	0	1	KGAF	
COc1ccc(CNC(=O)C2=Cc3c(nc4c(C)cccn4c3=O)N(CCc3ccc(OC)c(OC)c3)[C]2N)cc1	2356834431	SHQGUEAGVURSPX-UHFFFAOYSA-N	554.627	3.239	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H](CCO)C2=CCNC(N)=C2C2=CCC4=C2[C@@H](CC2=CN[C@H](N)C=C2C4)[C@@]1(C)O3	2356852834	QTVXCKNBXZJQRZ-WPFJUJOOSA-N	708.812	3.477	0	1	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	789334	CLTSOVLRHIVTFP-XMMPIXPASA-N	526.678	3.464	0	1	KGAF	
Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)c2nc3ccccc3o2)c1=O	13532637	CHZRLYSIGRMVGJ-QFIPXVFZSA-N	511.513	3.383	0	1	KGAF	
CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2ccc(-c4ccccc4CN(C)C)c(=O)n2C3)cc1	25411641	SMWBMOYOHQJBJQ-IRLDBZIGSA-N	520.655	3.343	0	1	KGAF	biogenic
O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(CCCc3ccccc3)cc2)CC1	26291975	WYGJQXPPZGICFJ-SXOMAYOGSA-N	546.668	3.041	0	1	KGAF	
O=C(O)C[C@H](NC(=O)c1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cs1)C(=O)CSCc1ccccc1Cl	27557336	UVOJEXKUDHCDHQ-IBGZPJMESA-N	627.118	3.359	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(OCC(=O)O)cc1)C(C)C)C(=O)c1nc2ccccc2o1	27644073	WKSGBJHELSKLHB-HRNNMHKYSA-N	592.649	3.060	0	1	KGAF	
COc1ccc(CNc2nc(OC[C@@H](C)O)nc3c(NCc4ccc(OC)cc4)nc(OC[C@H](C)O)nc23)cc1	28457911	DAJXQFRIYUSOBI-HDICACEKSA-N	550.616	3.180	0	1	KGAF	
CNC(=O)c1cccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1	29405103	CGBDAHCDSVOMCF-UYEZAFAQSA-N	631.751	3.226	0	1	KGAF	
CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@H](C(=O)O)C2CCCCC2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	29545169	RRGYQZSBDNWDJM-VIZCGCQYSA-N	680.755	3.180	0	1	KGAF	
CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CC[C@@H](C)[C@H](OC(C)=O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2	34803494	QLXYLIUKJHHXQH-LSJRZAIWSA-N	694.771	3.187	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(Cc2ccco2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49784598	LCAPMKLMFTWSGV-MDLKPKIOSA-N	611.784	3.061	0	1	KGAF	
CC(=O)n1cc(C[C@@H](NC(=O)C[C@H]2NC(=O)[C@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	49804025	NAPRVHFRCLJTHE-PBNCPISFSA-N	730.866	3.373	0	1	KGAF	
CCCN1CC[C@@H](NCc2ccc(SC)cc2)[C@@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1	58549745	DTVGIALKWCQVQS-PKTZIBPZSA-N	537.652	3.498	0	1	KGAF	
O=C(CN1CCN(CCOCCO)CC1)Nc1ccc(-c2cccn3c(=O)cc(N4CCOCC4)nc23)c2sc3ccccc3c12	72115291	NCJRHZKAVQRTRW-UHFFFAOYSA-N	642.782	3.131	0	1	KGAF	
CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCCN4CCOCC4)c3s2)cc1	82158473	DDQMAQPUXCDQSZ-UHFFFAOYSA-N	531.704	3.074	0	1	KGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)Cc1cccs1)CC3	82200916	VBGVZRPVLUZIBO-MRXNPFEDSA-N	507.616	3.336	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	82237029	ULFNYYJCUPNMNL-LOSJGSFVSA-N	527.065	3.209	0	1	KGAF	
C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2cc(N)ncc2CC(=O)N2CC(CNC)C2)Cc2cc3cc(C[C@H](CO)CCCO)c(=O)oc3cc2O1	85594618	OGHQINZYVDVYKV-PHBKUFPZSA-N	690.838	3.118	0	1	KGAF	biogenic,in-vitro
C[C@@H](CC(=O)C[C@](C)(O)C1=CC(=O)[C@@]2(C)[C@]34O[C@H]3C[C@H]3C(C)(C)C(=O)CC[C@]3(C)C4=CC(=O)[C@]12C)C(=O)O	85690948	LZUGLYPIDYYQJP-CARMLNLTSA-N	526.626	3.391	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95833608	JIVQHRCMRGEILI-XFAGBWLFSA-N	509.603	3.085	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@H](C)O2	95846065	HWNPXKMEKYPYHZ-IQXSCUCBSA-N	636.816	3.066	0	1	KGAF	
COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@@H]32)cc1	95887089	VCZWBEHYTKZVKP-PZVOEZMOSA-N	573.495	3.007	0	1	KGAF	
O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)NC(c2ccccc2)=NC1=O	96175864	QMSWPVCQRDSDCZ-HKBQPEDESA-N	528.572	3.240	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2	101679506	HLAQKRNXANUYHB-YRZLCQKYSA-N	575.194	3.318	0	1	KGAF	
COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC	104487106	PNJOTHDPMCJWIX-FTJBHMTQSA-N	545.636	3.279	0	1	KGAF	
COCCOCCOCC(=O)NCCCNc1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c(OC)cc2n1	105120531	YTBDFVHHFURJKI-UHFFFAOYSA-N	610.756	3.321	0	1	KGAF	
Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(CP(=O)(O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1	150536778	WYANCIQWFFQARP-AZSCFGFUSA-N	749.802	3.374	0	1	KGAF	
CN/C(=C\[N+](=O)[O-])NCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc(OC)cc4)nc3)cn2C)cn1C	150543498	VZFMZSFEEFOSTC-JKNSVHCGSA-N	641.689	3.057	0	1	KGAF	
NCCc1ccc(CCNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCc5ccc(CCN)cc5)CC4)CCC3)CC2)cc1	150597716	UQTSQSYZVUSVFC-INUXSMKFSA-N	748.970	3.493	0	1	KGAF	
CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCOB3O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1	195317582	MTLGMDAKLHZMRW-INVSNAKLSA-N	640.587	3.317	0	1	KGAF	
COc1cc(C[C@H]2CO[C@H](c3ccc(OC(C)=O)c(OC)c3)[C@H]2CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1OC(C)=O	238742967	IKCARCQMVRQWIG-SKDYSQMKSA-N	774.769	3.201	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@H](O)[C@H]1O	255256139	ORSAQZNKGQGVFO-JOUXTNDJSA-N	738.956	3.242	0	1	KGAF	
O=C(CC(=O)OC[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)Nc1ccc(Cl)cc1	587284349	FYSDGPQWZOPZAC-DELSKJHQSA-N	748.137	3.017	0	1	KGAF	
CC(C)=CCC[C@H](C)C[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310785	LUHPNKGJJNFMPR-ILKRDOHHSA-N	570.635	3.037	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccccc2)(C2CCCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311818	WLAMSVSTXBQFKD-AVZIZDPMSA-N	618.679	3.458	0	1	KGAF	
C[C@]1(c2cccc(-c3cccc(CC(=O)O)c3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315683	GUMCOGSGTUCKLH-FKHDBAIDSA-N	670.667	3.105	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@H]([C@]13CC[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@@]1(O)CC[C@@H]1[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]13O)CC2=O	587492437	QGXXXHNTWLYAQH-MSWDFVAKSA-N	726.860	3.243	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1	587821524	ISNNJFPBKBILJI-QTKOLFAOSA-N	590.530	3.291	0	1	KGAF	
NC(=O)c1cc([C@]2(Cc3ccc(Cl)cc3)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c[nH]1	963686876	LYQGGKLGAVQZFZ-YRHDVGGASA-N	573.049	3.367	0	1	KGAF	
CN[S@@](C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)nc1	1772614560	PSBPLQOFNOXDIE-IOICHKTCSA-N	557.032	3.110	0	1	KGAF	
CCN(c1ccc(OC[C@H](O)CO)cc1)S(=O)(=O)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1	1857594311	YCAWQFWJWXRRHQ-OUYCBEJASA-N	553.633	3.137	0	1	KGAF	
CCCCCC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)C=C[C@H](CO)NC(=O)[C@H]1CCOCc1ccccc1	1857628199	QRLLXXBJMBEDAB-FQZGNDIWSA-N	601.785	3.420	0	1	KGAF	
CC(C)CC(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1O	2356473898	UXMRFJDJEMYTFD-CCNFRIMOSA-N	981.227	3.404	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@]35C[C@@H](O)[C@]2(C)[C@@H]1[C@@]1(C)CC[C@H](C(C)(C)O)O1	2356510082	NECJXTJQUCDULP-XXOYJHNKSA-N	664.877	3.471	0	1	KGAF	
COc1cc(C[C@H](CO)[C@@H](O)C[C@@H](CCc2ccc(O)c(OC3CCCCC3)c2)OCO)cc(OCO)c1O	2356573871	CWOCGZQEOFTZSV-PFATUAPWSA-N	550.645	3.016	0	1	KGAF	
CO[C@@H]1[C@H](O[C@@H]2C[C@H]3CC(=O)[C@@]4(O)O[C@@H](C[C@@H]4C)C(C)(C)[C@H](C=CC=CC=CC(C)C)OC(=O)C[C@@H](O3)[C@@H]2C)OC[C@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC	2356605393	FLFDPQVUVKEGKK-ATGGCPNQSA-N	810.975	3.157	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)[C@H](C)OC(=O)[C@H]([C@H](C)CC)OC(=O)C(C)(C)[C@H](O)[C@H](Cc2ccccc2)OC1=O	2356613783	YKDMUTBDGVXFCK-CTAHEBAXSA-N	712.793	3.462	0	1	KGAF	
CC[C@H](C)CC(=O)O[C@@H]1COC(=O)[C@H](NC(=O)c2cccc(NC(C)=O)c2O)[C@H](C)OC(=O)[C@H]1CCC(C)C	2356801019	QJMIKAOAOANZIG-UIMWJZNUSA-N	548.633	3.338	0	1	KGAF	
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	8829477	IXQKXEUSCPEQRD-QATBOUOLSA-N	558.712	3.499	0	3	KGAF	
CCCCC[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	9213025	ZVYMCLIDNNTNCL-WIPUMUQNSA-N	534.606	3.090	0	1	KGAF	biogenic
COc1ccc(C2=NN(CC(=O)Nc3ccc(-c4ccc(=O)[nH]n4)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC	13519268	OTTVHKKGMZTQQL-RTWAWAEBSA-N	513.554	3.222	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)/C=C/c1ccccc1	26183689	ZRSRLNHUIZDCGT-PCVYJJSKSA-N	511.622	3.048	0	1	KGAF	
COC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(OC)cc3)C(C)C)C(C)C)nc2c1	26943546	XZHLJGMSDJSWSK-RNXOBYDBSA-N	606.676	3.392	0	1	KGAF	
COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)c3ccccc3)CCCN(C)C2)C(=O)O)cc1	27991301	FKEVPOLPQDCFDG-SVEHJYQDSA-N	536.650	3.412	0	1	KGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@H](Cc1ccccc1)C(=O)O	28011605	CFADQZMIUQTSPC-XUJYPJAKSA-N	686.753	3.271	0	1	KGAF	
COC(=O)[C@@]12C[C@@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(O)c1C)C2	28109662	BPOYQJKQFYBKEA-GSDWUZTBSA-N	628.811	3.319	0	1	KGAF	
COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccccc3)CC2)c(OC)c1OC	72118852	XPQVSFJUUZJCDR-UHFFFAOYSA-N	604.708	3.175	0	1	KGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cccnc2Oc2ccccc2)C1	82193751	LKNORQBVYQYLSZ-RMDSEJHCSA-N	528.609	3.411	0	1	KGAF	
CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)ccc1OC	82212324	WFPPPYMLZWMJCV-UPVQGACJSA-N	510.635	3.423	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95699988	MYPQCVXZDQHXKL-BUEREQSYSA-N	574.721	3.452	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95700502	PCSGEWQZRDBLKC-VKIDHGPPSA-N	598.697	3.130	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1	95835722	CAYVERVTSCJBAC-XZSZPMDUSA-N	691.873	3.337	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95855305	LYUJQVQEHBFLOH-NNPDTBDGSA-N	548.644	3.365	0	1	KGAF	
COP(=O)(OC)[C@H](O)[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1	96933777	WNINGGPWRFGRBC-KXEAFHOWSA-N	553.593	3.067	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3cnccn3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	105111217	ABLXIRIILUKDGE-UHFFFAOYSA-N	561.643	3.317	0	1	KGAF	
COC[C@@H](Oc1cc(C[C@@H]2C[S@](=O)C[C@H](NCc3cccc(C(C)(C)O)c3)[C@H]2O)cc(F)c1N)C(F)(F)F	138324215	OFDBSOZDYKJEFG-CAALGAHQSA-N	562.626	3.032	0	1	KGAF	
CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OC[C@@H]6CC(C)(C)C(=O)N6)ccn5)n4)ccc3[nH]2)CC1	144198739	OHLPHJYPQRRJKV-NRFANRHFSA-N	554.655	3.445	0	1	KGAF	
COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(OC)c1	150534364	HXFGVEATFYUEFN-HNAMGBLJSA-N	884.000	3.278	0	1	KGAF	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C12C[C@H]3C[C@@H](CC(CNC(=O)[C@@H](N)Cc4ccc(O)cc4)(C3)C1)C2)C(=O)O	150560263	LXNMIMAPNBPPFF-CHGORBBXSA-N	650.842	3.015	0	1	KGAF	
CCOC(=O)NCCO[C@H]1[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C	169296216	HKUDRKQTMSXYLI-KIZVGLABSA-N	879.139	3.126	0	1	KGAF	
O=c1cc(N2CCN(c3ccccc3)CC2)n(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)c(=O)[nH]1	205358270	VDQTYJIPEQAGBU-UHFFFAOYSA-N	569.643	3.227	0	1	KGAF	
COc1ccc(Nc2cc(N3CCC[C@@H](C(=O)Nc4ccc(C(=O)O)cc4)C3)nn3ccnc23)nc1OC	207407993	NZDYZXBEQSLTOT-QGZVFWFLSA-N	517.546	3.438	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccco2)C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)C(C)C)[C@@H](OC(=O)c4cccnc4)[C@]12COC(=O)C(C)C)[C@H]3OC(C)=O	238759944	SOGJLGVGJBDBSD-YYAQXHOPSA-N	757.786	3.375	0	1	KGAF	
COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC	299880538	MLRBIXLJJWKHBY-BUKVSMQUSA-N	516.938	3.142	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(F)cc(F)c4[nH]3)cccc12	586935747	MWAJBUFGVVMLHE-SFHVURJKSA-N	515.590	3.343	0	1	KGAF	
COc1cc(Cl)cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1OC(C)C	587287207	WLQSSYCERXKALW-JQTTXTNUSA-N	645.057	3.086	0	1	KGAF	
COC(=O)[C@@H](C[C@@]1(c2ccc(OC)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)c1ccc(OC)cc1	587307240	LUNPUQBUBNBGGR-WSKINCDESA-N	744.746	3.156	0	1	KGAF	
CCCCCC[C@@H]1CCC[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587311324	CJSYNBWLRVBDLW-KURUTATQSA-N	584.662	3.405	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccsc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318172	GUYCZHAUIFWMPD-IEPJEVCZSA-N	604.633	3.366	0	1	KGAF	
CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3	587766514	GGUCAACATWYJDJ-OCDDVZBJSA-N	546.393	3.408	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1	587820348	CTTMTIBYYFBQLG-WXWWJYJPSA-N	590.530	3.291	0	1	KGAF	
CCOC(=O)c1cn(-c2cc(C(F)(F)F)cc3c(=O)nc(N4CCC5(CC4)OC[C@H](C)O5)sc23)nn1	653861727	GCPURPCYKGBSHF-LBPRGKRZSA-N	525.509	3.165	0	1	KGAF	
CCOc1ccc([C@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1I	961952319	PVHBMYHZVUBUAL-KLJDGLGGSA-N	627.479	3.471	0	1	KGAF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21	962634152	JVDFKLZMBINPDB-RNDFZGBHSA-N	666.690	3.136	0	1	KGAF	
COc1nccnc1[C@@H]1c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962967265	KDBSXJWNDLLKLB-NWXLUKJOSA-N	523.929	3.187	0	1	KGAF	
COc1nn(C)cc1Nc1ncc(Cl)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1	1772609408	KVEJGMPRJMCUMB-OAHLLOKOSA-N	524.029	3.338	0	1	KGAF	
COc1cc(-c2nnnn2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccc1OC[C@](O)(Cn1cncn1)c1ccc(F)cc1F	1857542159	JXJUSNZKWOQMLT-RUZDIDTESA-N	653.546	3.321	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2nccc(=Nc3ccccc3-n3nccn3)[nH]2)c(OC)cc1N(C)CCN(C)C	1857636056	OWBFDCSYERNIKG-UHFFFAOYSA-N	528.621	3.097	0	1	KGAF	
C[C@@H]1CC[C@H]2[C@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@@]6(C)[C@H]5CC[C@]43C)N2C1	2356479893	IDGKMGZVTKHZDA-DMFRMTJPSA-N	559.788	3.479	0	1	KGAF	
C[C@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]45O)[C@@]3(C)CC2)C[C@@H](O)[C@H]1O	2356553425	YZECCSRQFFQASP-XBSUYKEESA-N	502.648	3.405	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](C)C=CC(C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@]2(O)CCC(=O)O[C@@H]3[C@@H]([C@H]2OC(=O)c2ccccc2)[C@@]1(O)C[C@]3(C)OC(C)=O	2356737441	RQFYCDKVNJQUSN-PWHYFRHNSA-N	802.867	3.317	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](C(C)C)[C@@H]2[C@@H]3O[C@@H](C=C(C)[C@H](OC(C)=O)CC[C@]3(C)OC(C)=O)[C@H]2[C@@](C)(OC(C)=O)[C@H]1OC(C)=O	2356796071	MTQIDJINZJLRHW-HWBZLNPGSA-N	580.671	3.451	0	1	KGAF	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CC(C)C)C(=O)O)nn3)c2)nn1	72111925	XFWOIRIDOVTYIJ-KYJUHHDHSA-N	639.717	3.359	0	3	KGAF	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1	777291	SDWOZTIUUHCFLI-WDYNHAJCSA-N	572.731	3.443	0	1	KGAF	
CC(C)C[C@H](N[C@H](CCc1ccccc1)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	13903154	BGHPOLZHWXBMGO-HJOGWXRNSA-N	515.547	3.421	0	1	KGAF	
CC(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1O	26641893	FOQPSCIFUCJARS-MBSDFSHPSA-N	534.521	3.206	0	1	KGAF	
C[C@@]1(C(=O)N[C@@H](Cc2ccccc2F)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	27726013	YZZMJHSHQYXEFZ-RXVVDRJESA-N	503.379	3.488	0	1	KGAF	
O=C(NC[C@H]1CCc2ncncc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1	27873465	GJUHXFHAASXNFI-VCTRFXNDSA-N	567.756	3.147	0	1	KGAF	
CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](N)CF)cc(N(C)C[C@H]2C[C@@H]2C)n1	28706472	SPKBGXFBJNXHQG-IHJXWSBQSA-N	555.667	3.264	0	1	KGAF	
O=C(O)CC[C@H](NC(=O)c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc1)C(=O)O	31870821	QRESJFSMNUVOBN-AWEZNQCLSA-N	506.393	3.138	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H]1C/C=C/C[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O	44417082	XRNWGSINTQPCAV-SGHOTZHVSA-N	528.697	3.451	0	1	KGAF	
CCCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C	45190479	NLYWKTUMRPKVOG-AZGAKELHSA-N	526.703	3.075	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3F)C1=O)N2	53246415	GJOJVESSCGZFEI-UICDGQQBSA-N	578.619	3.118	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(-c2ccncc2)cc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	73296524	WIHCJOKVWRSJFY-PIZZNKLWSA-N	582.723	3.465	0	1	KGAF	
NCCOC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1	82085052	ZNYZAKCHVCTAGB-GOSISDBHSA-N	500.577	3.100	0	1	KGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	82165289	VWKBGANTVCSYDJ-NKPLSRDGSA-N	520.674	3.172	0	1	KGAF	
CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1C)CC3	82201002	XLVFROYOSKYPIY-LJQANCHMSA-N	505.619	3.040	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1)O2	95775983	JOPAXEBPAKBGEG-ASHZAFPQSA-N	570.712	3.373	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2c(NS(=O)(=O)c3cccs3)cccc2C1=O	95834179	JSDMQXJTQZGOQF-LLGFUMIMSA-N	507.678	3.111	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4ccncc4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95846782	IGIPABHUNJZEMU-YPCDYVTLSA-N	566.680	3.183	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(C)C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(N)=O	96300191	SRYXIERIMZFOEG-GLOQOXDASA-N	735.883	3.069	0	1	KGAF	
C/C=C1\CN2[C@@H]3C[C@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC	103579435	CLCDMQIWPVOTMQ-LVMUXRMUSA-N	562.619	3.499	0	1	KGAF	biogenic,in-vitro
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626645	XOMNHWIHNSDGFQ-SXOMAYOGSA-N	575.662	3.287	0	1	KGAF	
NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NS(=O)(=O)c3cccc4ccccc34)cc1-2	136329528	KPQPOCCUKZHSRQ-UHFFFAOYSA-N	573.656	3.338	0	1	KGAF	
CCc1nc2c(cc1CC(=O)c1ccccc1)c(OCC(F)(F)F)c(C(=O)NC1CCN(C(=O)CO)CC1)n2C	150034907	GVWHYRFHVQXKMG-UHFFFAOYSA-N	560.573	3.215	0	1	KGAF	
CCC(=O)NC(=O)N(C)CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1	169702512	MQJWXDXUEXLTGS-CDZUIXILSA-N	710.898	3.022	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@@]13C[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccoc1)C(C)(C)O3	238740655	ZAZPJAYBEMRQJL-HOHGWDEHSA-N	506.548	3.215	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@H]4C	255280438	XHJIRIRXDDQJLC-HNDMDATRSA-N	851.855	3.042	0	1	KGAF	
C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)C=C[C@H](C)[C@]2(O)C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C2=O)[C@H]1OC(=O)C(C)C	299806192	SEXFBYNVMYVQNC-XZMWKEQNSA-N	700.778	3.434	0	1	KGAF	
COC(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(-c4ccc(C(F)(F)F)nc4)c(CO)nn3c21	299837991	PVBQQPYTDDZWCR-QHCPKHFHSA-N	501.440	3.156	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1OC	299884593	UBXCBWAWOXYSJI-CUWPLCDZSA-N	501.967	3.243	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(C(F)(F)F)cc2[nH]1	587045072	CIFIMQUUEOGMNN-VWYPKUQYSA-N	719.824	3.066	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccn2-c2cccc(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286277	QERCFQHEAVFJGJ-RHDLFITASA-N	622.026	3.081	0	1	KGAF	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C[C@H](C1)[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300975	DYHJYVSHXSTVIC-XODMUULLSA-N	804.846	3.207	0	1	KGAF	
C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)O/C=C/[C@@](C)(O)[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587309232	PSGUPFRWKMVQTF-SBQKGYSGSA-N	911.954	3.168	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCC[C@H](c4ccccc4)C2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312415	OPUQIWQVYBLEGM-ZDSRWLIASA-N	604.652	3.383	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Cl)sc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587315932	BUFFCDBUACNYDK-YZIIMEDRSA-N	597.425	3.006	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1	587756217	QKGWLUNSDBJZJA-PPHZAIPVSA-N	611.505	3.483	0	1	KGAF	
COC(=O)[C@@H](NC(=O)O[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)S(=O)(=O)O)C(C)C	1772628525	DIKVAMQWTBWXRN-LQDPADBPSA-N	717.238	3.054	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	2356429890	KWDLKNNQGMAHJR-PKUDWBDQSA-N	916.086	3.016	0	1	KGAF	
O=C1C=C2C([C@@H]3CC4=C([C@@H]5CC6=CC(=O)O[C@@]67C[C@H]5N5CCCC[C@H]57)C(=O)O[C@@]45C[C@H]3N3CCC[C@H]35)=C[C@H]3C[C@@]2(O1)[C@@H]1CCCN13	2356552925	HYWYNBKAWUIHFN-AKRORFJUSA-N	623.750	3.103	0	1	KGAF	
CCC[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)OC(=O)[C@H]1C	2356630955	LOMSNBSLWHBACM-BOLBSKSFSA-N	607.818	3.450	0	1	KGAF	
CC(C)N(CCN1CCCCC1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O	14950041	XDQOHEUNOFFJAQ-CPJSRVTESA-N	549.137	3.484	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	29220949	FJRNUCMNLNLNSC-CPCREDONSA-N	653.828	3.383	0	1	KGAF	
CC(=O)NCC(=O)N1[C@H](C(=O)N/C=C\c2c[nH]c3cc(OCc4ccccc4)ncc23)CSC1(C)C	29416935	AEWNJGLBPVPCBA-DYYZXQNHSA-N	507.616	3.045	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Nc2cccc(N(C)C)c2)CC1	40940240	SFYMDQOJJAQZLA-DEOSSOPVSA-N	518.662	3.203	0	1	KGAF	
COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1Br	58533609	HZMWOBKENUFMCQ-NKMDISCOSA-N	623.191	3.178	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC)OCC	82197141	IVUPMJQFJOPTOM-XGAJZPNHSA-N	526.611	3.395	0	1	KGAF	
CC(C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1	82235537	TZONAIMOKIFHJJ-HUVFLSCGSA-N	500.684	3.385	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1	95855087	LBFGSGPAKMVNIQ-DKGMKSHISA-N	631.773	3.345	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95862150	SBBCZPBEKAUNBW-ANSQWYIGSA-N	590.743	3.280	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104551179	ATSRJJIBYHLACF-JWQCQUIFSA-N	555.672	3.465	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104633216	PWZZTRDDKFQNBV-WUFINQPMSA-N	547.627	3.452	0	1	KGAF	
C[C@H](CCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118919769	AMLDXIVVIASJFY-SCDHYIHOSA-N	505.696	3.440	0	1	KGAF	
CN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	195379162	UVGGPIRYERVAFM-QEYAQHABSA-N	535.472	3.093	0	1	KGAF	
CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1	201039859	GADXZXTXFHEOKH-UHFFFAOYSA-N	541.453	3.142	0	1	KGAF	
Cc1ccc([C@@H](Nc2c(Nc3ccc(Cl)c(S(=O)(=O)N4CCN(C)CC4)c3O)c(=O)c2=O)[C@H]2CCCS2)o1	207401527	SPLGZZDGUQTEHE-RTBURBONSA-N	581.116	3.272	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@@H]1C	253667031	JXOFEBNJOOEXJY-ZMUUGDTESA-N	879.109	3.096	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@@H]3OCC[C@H]23)cc1	253739956	SMRBDAAALPUZDJ-NTYGKXENSA-N	546.686	3.102	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1	586931079	VAZHSQOHHBFJJP-UHFFFAOYSA-N	568.744	3.001	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccn2-c2ccc(Cl)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286145	OXIPPMJOEYYOTO-JQEKMVKZSA-N	622.026	3.081	0	1	KGAF	
Cc1ccc(C(C)C)c2c1[C@]1(CCO2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312951	DHYUOSRNOKZUQN-CFNYOTBBSA-N	620.651	3.006	0	1	KGAF	
C[C@]12CC[C@@H]3c4ccc(O)cc4[C@]4(C[C@H]3[C@@H]1CCC2=O)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]4[C@@H](c1ccc(O)cc1)O2	587317990	ZOFSRUGNZNMUHS-ZIWDXXHVSA-N	700.737	3.380	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccc(O)cn1	587845787	SMIABYJZCPNHHG-HSJHCEBHSA-N	561.433	3.108	0	1	KGAF	
O=C(Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CSCC3)cn1)NS(=O)(=O)c1ccc(Cl)cc1	653709123	JPELOJFIFDHVQD-UHFFFAOYSA-N	547.062	3.328	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(C)[C@@H]1C[C@H]2C=C[C@H]1CC2	961946094	BECKOLHJJCJJSA-NDCDGPHLSA-N	501.627	3.196	0	1	KGAF	
COCCCN1C[C@@]2(c3cc(S(N)(=O)=O)sc3S1(=O)=O)c1ncccc1C[C@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21	962479622	ZNWPHVGBESYPBY-ZORMNXRFSA-N	724.839	3.335	0	1	KGAF	
C[C@@]1(c2nc(Br)cs2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963726956	BMYABTJFLWGKHH-BSRJHKFKSA-N	516.417	3.283	0	1	KGAF	
COC(CNC(=O)[C@@H]1C(=O)N2CCc3cccc(c32)[C@]12c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)OC	963842542	YKWTVDJSDVRCGZ-PALIENCWSA-N	593.677	3.129	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCOCCOCCOc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O	1857569335	SFFDQTCEQLEBDF-YTTGMZPUSA-N	835.919	3.192	0	1	KGAF	
CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(-n5nccn5)ccc43)c3ccccc3)cc2)CC1	1857644415	DOUJIQCJKZYPBP-FLWNBWAVSA-N	548.651	3.410	0	1	KGAF	
CNC(=N)N[C@@H]1CCCC[C@@H]1CC[C@@H](O)C[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O	2356391879	GPERPCRUBOYRQQ-YQIMAOPZSA-N	518.699	3.221	0	1	KGAF	
CN(C)c1ccc(C(=O)N[C@@H]2CC(C)(C)[C@@H]3C[C@](C)(O)CC[C@]32CCC(=O)NCCN2CCOCC2)cc1	2356516464	YUPHCPRFPDDUPD-NLCQSSBISA-N	528.738	3.047	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H]3OC(=O)[C@@](C)(OC(C)=O)CCc4ncccc4C(=O)OC[C@]4(C)O[C@@]1([C@@H](OC(=O)c1ccccc1)[C@@H]4[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@]3(C)O	2356690345	UASPCJAJXBQHDM-AVROZVBKSA-N	987.961	3.136	0	1	KGAF	
C[C@@]1(C(=O)O)CC(=O)[C@@]2(C)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]2C1	2356730084	FSMNQWHKVQFXMJ-GJXPWOPISA-N	662.817	3.302	0	1	KGAF	
CCC[C@@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4cccc(C(N)N)c4)=C3C2)c1	2356819896	FGCPQZHEFDTUAZ-RSXGOPAZSA-N	548.684	3.229	0	1	KGAF	
COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C1CC1)N1C(=O)CN(Cc3ccc(-c4ccccc4)cc3)C(=O)[C@@]21Cc1ccccc1	38145432	CLKJATDEFIRVRO-VLMNPVQYSA-N	591.664	3.072	0	3	KGAF	
CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	763336	LCIQUERVGUBPBI-VWLOTQADSA-N	520.630	3.205	0	1	KGAF	
COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)Nc5ccc(C)cc5)CC4)c3n2)cc1OC	13981855	SCKPCUQPROVOIU-UHFFFAOYSA-N	500.563	3.349	0	1	KGAF	
COC(=O)c1ccc2oc(C(=O)[C@H](Cc3ccccc3)NC(=O)Cn3c(-c4cccc(OC)c4)ncc(N)c3=O)nc2c1	14096504	JBVRJKUPBUZDDJ-DEOSSOPVSA-N	581.585	3.039	0	1	KGAF	
C[S@](=O)CCCCCN1C(=O)N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1	14907397	BSTHIZRFCYURQH-GQQAPWMRSA-N	544.758	3.380	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc(C(=N)N)c1)C(=O)c1nc2ccccc2s1	14954549	ITGDBUIAXWXUNV-NXCFDTQHSA-N	582.730	3.312	0	1	KGAF	
CC[C@H](NC[C@H]1Cc2cccc(c2)CCCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C	14961980	ABGNOCQONIAVFH-IAPPQJPRSA-N	556.773	3.443	0	1	KGAF	
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	26260470	MSYMOQJMJNWUKQ-DZUOILHNSA-N	652.899	3.376	0	1	KGAF	
O=C1O/C(=C\Cn2cc(Br)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1	26641277	NHBNAIMIHMUURS-ODLFYWEKSA-N	511.328	3.385	0	1	KGAF	
O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)C(=O)O)cc2)Cc2ccc(-c3csnn3)cc2)cc1	29052128	IGUXZSYVQRPJGC-UHFFFAOYSA-N	567.601	3.327	0	1	KGAF	
N=C(N)c1ccc(C[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)[P@@](=O)(O)c2ccccc2)cc1	29565819	FKZWUFKVHFUMBK-FTJBHMTQSA-N	500.539	3.275	0	1	KGAF	
COCn1ccnc1-c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O	59129427	HJHYIVAJQXEXCN-NEPJUHHUSA-N	543.433	3.276	0	1	KGAF	
CCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CCNC(=O)OCc1ccccc1	82214195	GJRDWNCJJKQKEE-DQEYMECFSA-N	511.619	3.414	0	1	KGAF	
COCCOc1cc2ncnc(Sc3nc(C)c(CC(=O)NC4CC4)s3)c2cc1OCCOC	84759621	OEOUNISUSBCKOR-UHFFFAOYSA-N	504.634	3.417	0	1	KGAF	
OC[C@@H]1O[C@H](Oc2cc(O)cc([C@@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@@H]3c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O	85982690	ZJIBDVBTKQSZQZ-RFHSZOJMSA-N	616.619	3.124	0	1	KGAF	in-man
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	95550629	DBXFAPJCZABTDR-RIOQXCSESA-N	831.912	3.388	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccoc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)c1cccnc1)[C@H]2OC(=O)c1ccoc1)[C@H]3OC(C)=O	95587375	URQPCKDYFMWKKX-ZKJURUQPSA-N	695.674	3.448	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	95848844	YSCQCTGAZBLHQU-GAKIBJFNSA-N	555.632	3.329	0	1	KGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95898892	JTCZGLOUSBJUER-DRSNIGMVSA-N	553.530	3.337	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1	104630421	YOTYPLRFGJCESZ-DCSDGIAWSA-N	568.667	3.340	0	1	KGAF	
O=C(Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC3)N1CCOCC1	105229369	JNBWXOCGHVKTPR-UHFFFAOYSA-N	559.545	3.360	0	1	KGAF	
O=C(C[C@@H]1C/C=C/C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)NCCO	169355960	WSDXRSJABXGJPH-NJIZOEQVSA-N	535.616	3.201	0	1	KGAF	
CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)N1CCOCC1)S(=O)(=O)c1ccc2c(c1)CCO2	169702538	GUWKDCYJUXVTEE-WNJJXGMVSA-N	709.704	3.331	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1	169703424	BLIYGGYEOUFANL-UHFFFAOYSA-N	539.676	3.421	0	1	KGAF	
Cc1ccc(-n2nc(C3CCN(C4CCC(N(C)S(C)(=O)=O)CC4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1	204774514	VGRMSARLKSHLNS-UHFFFAOYSA-N	591.742	3.253	0	1	KGAF	
COc1cc(NC(=O)/C=C\c2cc(F)cc(F)c2F)cc(OCCN2CCN(CCN3CCOCC3)CC2)c1	206902922	VHFFKAZLYJQRKY-IHWYPQMZSA-N	548.606	3.093	0	1	KGAF	
Cc1cc(N2C(=O)NC(=O)C23CCN(C)CC3)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O	209488107	DVPYGUUHRQHZAP-UHFFFAOYSA-N	690.745	3.006	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccncc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@@H]2C=CC=C[C@H]21	299807879	CDEJVEYZGPBEOK-OFAUVTGGSA-N	723.793	3.103	0	1	KGAF	
O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCN(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1	299864832	NABGUYBZNZATRX-ACHIHNKUSA-N	640.696	3.472	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1	299882997	QQDCZRWWYAKWBK-LGPLSSKUSA-N	546.624	3.196	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	299886072	WNHPNQBTWHPXFJ-PLXZFBFJSA-N	517.070	3.322	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cncnc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586912772	PFGDTGNBYMOXMC-ASKRAINCSA-N	570.731	3.258	0	1	KGAF	
C[C@]1(c2cc(Cl)cc(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287079	VSCXQQNSCGNKTM-MJCVKICDSA-N	605.423	3.118	0	1	KGAF	
CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(Br)c1OC(F)F	587288389	DDZVQJOVCZGCBH-MJBHHAKGSA-N	711.461	3.400	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccn2-c2cccc(C(F)(F)F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291051	YAPBTFAOCWXYBF-RHDLFITASA-N	655.578	3.447	0	1	KGAF	
Cc1cc(C)c2[nH]c3c(c2c1)CCC[C@]31Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308187	LEDBUEYKNQKQFE-MKTITSMASA-N	629.662	3.226	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](C2CCC(c4ccccc4)CC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587313934	WTDGIJDZNRRMIO-MAFBNWRVSA-N	604.652	3.239	0	1	KGAF	
CSC(=C[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)SC	587317125	YYFHPCWFMJRQBK-SFYVGNGQSA-N	640.732	3.359	0	1	KGAF	
O=C(O)c1ccc(-c2ccccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587319287	MXOVSPBKSCMIKL-YRLAVLCWSA-N	642.613	3.002	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3cccs3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC	587848628	OUVJQPHBVFLWJV-WIUDPPPLSA-N	523.384	3.292	0	1	KGAF	
CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC/C=C(\C)C(=O)OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O	653703218	SVAOKUCSYGOWSM-KJQUAOOJSA-N	516.587	3.224	0	1	KGAF	
Cc1c(F)c(O)nc(=O)n1[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2cccc3ccccc23)[C@@H](O)[C@H]1O	1857757413	TYQAHBQPWBRGFM-XFNMKXGMSA-N	643.561	3.094	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@H]([C@@H](C)O)[C@@]12C	2356467759	CQNYSPSUCSXRLG-SGBSXVSVSA-N	515.647	3.274	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](O)[C@]3(C)[C@H](C(C)=O)CC[C@@]43O)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1	2356655065	WDOIVRONARMPPQ-NBLUVFFISA-N	796.992	3.321	0	1	KGAF	
C[C@@H](C=CCC=CCC=CCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)O)OP(=O)(O)O	2356712114	QKKCTDWZCAKFGT-VQTJNVASSA-N	502.545	3.499	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@@H]2[C@@H]3OC(=O)[C@](C)(O)[C@@H]3[C@H](OC(=O)[C@H](C)CC)C[C@](C)(OC(C)=O)[C@@H]12	2356743413	AOCFFXVDMAKIFA-RITHLDLFSA-N	506.592	3.033	0	1	KGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCOCCO	4152136	DSCQCEKSUKTZAS-GGAORHGYSA-N	537.407	3.082	0	1	KGAF	
O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)C(=O)O)OCc1ccccc1	13803625	VDGWHXBQNHLEHE-QFIPXVFZSA-N	516.558	3.043	0	1	KGAF	
CN1C(=O)N(C[C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C(=O)C1(C)C	26394477	WASBGWNGXLFKPA-HNNXBMFYSA-N	559.519	3.040	0	1	KGAF	
CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(CCc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)O)N2	26943227	SPPYTCHURNFCLV-DEOSSOPVSA-N	555.591	3.404	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1	27328355	YVQGWXFRALVDJS-UIOOFZCWSA-N	530.625	3.336	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1	28339851	BKOASLQLTJLPLS-JOCHJYFZSA-N	618.682	3.228	0	1	KGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2n1	28817458	LBVQZFBEZIDMPN-AWEZNQCLSA-N	504.547	3.295	0	1	KGAF	
CNC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1	40937472	ALDXNQZSDJAMDT-UHFFFAOYSA-N	504.591	3.067	0	1	KGAF	
CC(C)(C)C(=O)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1	72107506	ANFUSMBDGYHMIS-SANMLTNESA-N	516.568	3.390	0	1	KGAF	
COc1ccc(OC)c(CC(=O)NCCCCNc2nc(NC[C@@H](C)O)c3cc(OC)c(OC)cc3n2)c1	82118502	MJMUHNBFFYXWLH-QGZVFWFLSA-N	527.622	3.008	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95847569	PQISFPUWRZWONM-LGVUCKNBSA-N	587.720	3.028	0	1	KGAF	
C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)Nc2nccs2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1	96937867	RJLBFOKTIYLSNW-JAMKYWPSSA-N	635.768	3.371	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCCC[C@@H]3N(C3CCCCC3)C1=O)N2	100425565	QGCLCTDPCULJRD-WMZOPIPTSA-N	522.649	3.117	0	1	KGAF	
CNC(=O)c1cc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCc5c(cccc5-c5ccccn5)C4)c[nH]c23)n[nH]1	116492754	ICUHAQXRTXCCMY-UHFFFAOYSA-N	535.564	3.151	0	1	KGAF	
CN(C)c1nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@H]3C2)cc(C(F)(F)F)n1	116828023	BQDJUPOFYUFZEV-GASCZTMLSA-N	501.488	3.366	0	1	KGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OC(F)(F)F)c(F)c4)cs3)nsc2n(C)c1=O	116860588	NNSLKBVDAAEDLW-UHFFFAOYSA-N	515.470	3.036	0	1	KGAF	
O=C(OCc1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1	149033063	JTDSSCPZQIXNQW-UHFFFAOYSA-N	504.562	3.473	0	1	KGAF	
CC[C@H](C)CNC(=O)C[P@](=O)(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	162206999	ZQDBBPUTYSTPQE-DYYCDWSUSA-N	662.769	3.494	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2	165655543	OTXLERHADQPDJH-ZQWAWDFXSA-N	661.844	3.345	0	1	KGAF	
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)Nc3ccc(OCC(=O)N[C@@H]4C(=O)N5[C@@H](C(=O)O)C(C)(C)S[C@H]45)cc3)=[N+]1[B-]2(F)F	195351376	BDXNYVUFRAFVPI-FULLSBAXSA-N	639.490	3.135	0	1	KGAF	
CN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C	238772619	OKWFLKIFQAURIN-KHQNRDSOSA-N	651.808	3.225	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@@H]3OC(=O)CC[C@@](O)([C@@H]1OC(=O)C(C)C)[C@H](OC(=O)c1ccccc1)[C@@H]32	255263112	RQFYCDKVNJQUSN-RICQKYFXSA-N	802.867	3.317	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	299876285	FJNMCCLYCQTFEL-ZXRKZBAXSA-N	674.861	3.364	0	1	KGAF	
C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1	299876621	FZWAELUJCCSRLC-GDKKVTFASA-N	502.611	3.491	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC	299886076	WNJBYAKPJQAWPL-QTLGCAHFSA-N	500.684	3.366	0	1	KGAF	
COc1cccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1OCc1ccccc1F	587294984	RAWMIHOOVIUZEU-KQIFFABSSA-N	676.646	3.364	0	1	KGAF	
C[C@@]1(CSc2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315422	QMXIBTWXIXNLOS-CTQXOZRDSA-N	617.072	3.100	0	1	KGAF	
Cc1ccc(-c2nc3sccn3c2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587323396	QZBLOAGTJZUTFP-WFLBMBDUSA-N	658.685	3.322	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC	587759788	MWOFIHGCEMVWEI-OZAJXLCCSA-N	547.381	3.240	0	1	KGAF	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(C(N)=O)cc3[nH]2)cc1	587952817	CCFXMYQJZNEZKX-VXKWHMMOSA-N	501.495	3.487	0	1	KGAF	
COc1ccc([C@@]2(CCCCCC(=O)O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cn1	963663285	ACFGATFFVZFDDZ-ZBKIVJSUSA-N	561.635	3.401	0	1	KGAF	
CON1C(=O)[C@@]2(C[C@@H]3N=C([C@@](C)(O)C[C@@H](C)[C@@]45O[N@]4[C@H]4C[C@@]6(C(=O)N(OC)c7ccccc76)[C@H]6C[C@@H]5[C@@H]4CO6)[C@@H]4C[C@H]2OC[C@H]34)c2ccccc21	1857626645	QNSZKXIWPRPXNZ-ODVILRSGSA-N	696.801	3.455	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2c(I)c(F)c(O)nc2=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1	1857757433	YXNSOKHHYUBZRO-ONNZOUIOSA-N	755.430	3.390	0	1	KGAF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(-c3ccccc3)nc1[C@H]2CC(=O)NCCN1CCOCC1	2356312383	WAGXCPWRKCBAIU-GRCGSACOSA-N	513.704	3.064	0	1	KGAF	
C[C@H]1C[C@@]2(O[C@@H]3C[C@@]4(C)[C@@H]5C[C@H](O)[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](O)[C@@]1(C)C[C@H]12	2356333507	SJWFVJQRLFKNKC-QMINDODGSA-N	632.835	3.327	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]3(C)[C@H]3CC[C@]4(C)C(=CC[C@@H]4[C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	2356391096	JUMRSGDJJITQFW-BRXCUFERSA-N	738.956	3.408	0	1	KGAF	
C[C@]1(CO)C[C@@H]2C[C@H](CCO)C[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5[C@H](CCCN)c5cnc[nH]5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]2(C)[C@@]13C	2356435033	OVMVAQQLZBPRJV-DTJGHWNTSA-N	955.244	3.224	0	1	KGAF	
CC[C@H](O)C[C@@H]1CCC[C@]2(C[C@H]3OC(=O)C=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O)[C@H](O)[C@](C)(O)CCCCCC=C[C@@H]4CC(C)(C)O[C@@]4(O)C[C@@H](O2)[C@H]3C)O1	2356453457	ZACXIZMUUXGJHL-MLLRYWEJSA-N	770.998	3.302	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	2356498806	JRJAIEUKNMBXJY-KEVXUMLFSA-N	736.940	3.274	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@H]5C=CC=C[C@H]5[C@H]4O2)C(C(=O)O)=C3C1	2356509707	YEJIVZORNMJEGV-OGYXSXIOSA-N	606.808	3.423	0	1	KGAF	
COC1=C(CO)C(=O)OC1=C1OC2=CC[C@@H]3C[C@@H]4CCC5=CC[C@H](C)C[C@@H]5[C@]4(O)[C@@H]4CCC[C@H]([C@H]2[C@@H]1CO)N34	2356533756	RXFIOAUAVVBJGU-FJOLFOGOSA-N	539.669	3.299	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H](C2)[C@H](O)C[C@@]24CC[C@H](C5=CC(=O)OC5)[C@@](C)(CC[C@H]23)C4=O)O[C@@H](C)[C@@H]1O	2356571416	QPZMHMQJFSIUJO-YWOLURPOSA-N	532.674	3.318	0	1	KGAF	
CCCC(=O)O[C@@H]1CC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](OC(C)=O)[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@@H]1OC(C)=O	2356801966	QYCWREQDKGURFG-LACQDKQOSA-N	578.655	3.109	0	1	KGAF	
CNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OCCO)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@H](Cc1ccc2c(c1)=CCN=2)C3	2356831326	JOEZMQSGJMBDHV-FVJMADDMSA-N	678.782	3.356	0	1	KGAF	
CNC(=O)[C@H]1[C@@H](c2ccccc2)[C@@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]2(OC)[C@H]1O	2356851659	QIEXTITTWPRODO-DEEMTBESSA-N	505.567	3.363	0	1	KGAF	
COc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CS(=O)(=O)C(C)C)cc1	26264100	PXLPJESVINIZQF-XJYHXZFBSA-N	691.892	3.221	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1CN(Cc2cc3cc(CO)cnc3o2)CCN1C[C@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	49872008	HGLNUSNAKTZJGO-AOOLGJRKSA-N	683.850	3.105	0	1	KGAF	
C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82220460	KDQGAIHIQPDSOM-NYMACZPPSA-N	539.673	3.284	0	1	KGAF	
CCc1cc2cc(-c3c(C)nc(NCc4cc(OC)cc(OC)c4)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1	84689955	GALDLBQWUCUMQR-URNGHQJGSA-N	549.628	3.299	0	1	KGAF	
CCCCC[C@@H]1CCCC[C@]1(O)[C@H]1O[C@@H](Oc2cc(C(=O)O)cc3cc(C)c(C(C)=O)c(O)c23)[C@H](O)[C@@H](O)[C@@H]1O	85511816	UIADUSSFKKAAOF-HPCDRJQNSA-N	560.640	3.443	0	1	KGAF	biogenic,in-vitro
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccccc4F)O[C@@H](CO)[C@@H]2O3)c1	95662525	UQAGOAYYXRCKNS-YFRXONQNSA-N	556.612	3.336	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1	95750519	LHLWPEAHDOKXME-QBMQIYCRSA-N	643.800	3.313	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95754119	MGSCZTDFMFVTBN-AFKLWXAFSA-N	615.774	3.266	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C	95796690	GPEXLPSANWTTMU-GSHUGGBRSA-N	543.583	3.337	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95823709	CCERUAOHUBIFKB-YZIHRLCOSA-N	621.803	3.327	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95823885	RHIGXZRNAAHAOD-ANSQWYIGSA-N	523.630	3.014	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NCCc4ccncc4)O[C@H]2CO3)cc1	95893131	KPGMTKVYFCJESC-RJRADHEHSA-N	578.691	3.320	0	1	KGAF	
CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1	96273528	ZVKDMVSDTFKHRE-QHCPKHFHSA-N	583.690	3.304	0	1	KGAF	
CCCC[C@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O	96938340	CAEZCYVQALFDTE-KWGJCFFGSA-N	720.897	3.120	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626730	XZOBCHOGWIKYEZ-WUFINQPMSA-N	589.689	3.330	0	1	KGAF	
CN(C)CC(C)(C)c1ccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)cc1	112939117	RCDKXUXYPKPWOL-UHFFFAOYSA-N	508.644	3.138	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](n1c(O)c(CC(=O)O)[nH]c1=O)C2	169714294	SPHMTTSJILQQDJ-SGXKSUMTSA-N	543.686	3.186	0	1	KGAF	
CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O	299862270	MWJBXTLFRLDENI-MYLNZVDJSA-N	794.014	3.451	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1)OCC	299876502	FUZCZTAOCGBMTG-UBFVSLLYSA-N	548.573	3.297	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(-n4cnnn4)cc3[nH]2)c(C)c1	586932321	MNZUVUFMLJTODC-NRFANRHFSA-N	596.718	3.313	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)cccc12	586934203	CPHWSVQXTAKUEG-LJQANCHMSA-N	611.672	3.358	0	1	KGAF	
Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(C(=O)N5CCN(CCO)CC5)ccc4[nH]3)cc2)c1C	586947271	LCMCRNFJTMGEQP-UHFFFAOYSA-N	533.654	3.398	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(Br)c1OCc1ccccn1	587282519	OGNWAWYALBVVQB-XPIHEAMSSA-N	738.540	3.382	0	1	KGAF	
C[C@]1(c2cccc(-c3ccccc3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587309762	DVUZSWVUENJFBQ-XJSBJYOESA-N	612.631	3.478	0	1	KGAF	
COc1cc(C)c([C@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c(C)c1	961784554	KOPBYIJSZJOVHF-UNCTUWKVSA-N	515.610	3.093	0	1	KGAF	
CNC(=O)c1ccccc1N=c1[nH]c(Nc2ccc(SCC(=O)N3CCOCC3)cc2)ncc1Cl	1857570258	UMSQIODHTMFTNM-UHFFFAOYSA-N	513.023	3.350	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC2=CN(OC)[C@@H]3C=CC=C[C@H]23)NC1=O	2356347882	QAVZJCMASVHPBU-BOSUCVIQSA-N	625.811	3.073	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](c2cc(=N)[nH]cc2CC(=O)N2CC(CNC)C2)[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356477930	MVECYEJASBWHBR-XBVPFSNISA-N	656.780	3.431	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(O)cc([C@@H]3c4cc(C=Cc5cc(O)cc(O)c5)ccc4O[C@@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@H]1O	2356570895	ZJIBDVBTKQSZQZ-NFHLAIJWSA-N	616.619	3.124	0	1	KGAF	
COC(=O)C[C@H]1[C@]2(C)[C@@H]3CC[C@]4(C)C(=C3[C@H]3C(=O)[C@H](OC(C)=O)[C@]1(C)C[C@@]32O)CC(=O)O[C@@H]4c1ccoc1	2356597677	PYPSEKRVSQOCAG-VFNCXVOCSA-N	526.582	3.451	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)CO[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O[C@@H]3[C@H](O[C@@H]4CC[C@]5(C)[C@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1OC(C)=O	2356622814	MXZNPJAAHPKAFU-QNNVNWGYSA-N	967.156	3.126	0	1	KGAF	
COC(=O)C=C1C[C@H]2C=CC(C)(C)[C@@]3(O)O[C@@H](CC(=CC(=O)OC)[C@@H]3OC(C)=O)C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@H]3C[C@H](OC(=O)CC(C)C)C(C)(C)[C@@](O)(C[C@@H](C1)O2)O3	2356634628	JEHAMBABWZFXRB-VBPZZQCISA-N	866.995	3.414	0	1	KGAF	
C[C@@H]1C=CC=CCCC=CC=CC=CC=C[C@H](O)C[C@H]2O[C@](O)(C[C@H](O)[C@H]2C(=O)O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O	2356668446	QEJJLDJLCQGXFK-GOWYJINRSA-N	764.950	3.147	0	1	KGAF	
CC(=O)O[C@H](C)C(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@@]1(O)[C@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@H](C)C2=O	2356709937	BKJAMMLKHPCMJI-MTGKIWOESA-N	522.635	3.010	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@@]3(OC(C)=O)C(=O)[C@@](C)(O)[C@H]1[C@H]1[C@@H](C[C@H]2OC(C)=O)C1(C)C	2356821609	GCXJISBMJWCIPK-IAEOIDMNSA-N	656.725	3.209	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	787280	KOMFHMGAHDHMDT-UKILVPOCSA-N	527.065	3.209	0	1	KGAF	
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1	14880293	LMIUALQNZXJHOG-IFILWLFVSA-N	600.688	3.049	0	1	KGAF	in-vivo
CN(Cc1ccccc1)C(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N(C)Cc1ccccc1	27636410	LDGXUJGDGJMUEQ-LJAQVGFWSA-N	660.783	3.416	0	1	KGAF	
CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)C(F)(F)CN	27731384	GKNJKOUZVBSATI-OBXRUURASA-N	596.760	3.464	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C[C@]3(CCCO3)CCO2)cc1	28086694	IHUFLBPRZYZSHR-CIXDGQAGSA-N	574.740	3.159	0	1	KGAF	
CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	34038782	JHRPAPGABDGYAN-CTNGQTDRSA-N	502.681	3.016	0	1	KGAF	
CC(C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	36191236	MDQKYAZAQYFQOX-MMBNBZRISA-N	613.800	3.406	0	1	KGAF	
COc1ccc(CN[C@@H]2C[C@H](N(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	40935688	IUSFFNDPSOJVFY-AKIFATBCSA-N	506.569	3.201	0	1	KGAF	
COc1cc(COC(=O)CCCCCO[N+](=O)[O-])c(C(=O)O[C@@H](CNC(C)(C)C)COc2nsnc2N2CCOCC2)c(OC)c1	49650344	JGIZTUKSSVHSRE-QFIPXVFZSA-N	669.754	3.196	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(Cc2ccccc2)CCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49777387	BGFPICNZYCDEED-HOMAGXEVSA-N	607.796	3.078	0	1	KGAF	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC12C[C@@H]3C[C@@H](CC(CNC(=O)[C@@H](N)Cc4ccc(O)cc4)(C3)C1)C2)C(=O)O	49778326	LKWCNTPKRBURFF-HFBDSGGZSA-N	664.869	3.405	0	1	KGAF	
COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2oc3cc(OC)c(OC)cc3c(=O)c2C)cc1	71340379	BWVQXGXJJLUJTK-DEOSSOPVSA-N	572.614	3.396	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](C(=O)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1)c1ccccc1	72106284	UIEYDBCHOMTMRI-WXFUMESZSA-N	524.618	3.095	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C	95687872	IQTMUVYLQOIYPF-DFIYOIEZSA-N	525.650	3.225	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(NS(C)(=O)=O)cc2C1=O	95809924	KRAPSOKGWJIRJB-CGQTXMLISA-N	609.749	3.245	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95862623	BGEURMKARXJWIC-WOGXIUBCSA-N	550.616	3.323	0	1	KGAF	
CCO[C@]12c3c(OC)cc(OC)cc3O[C@@]1(c1ccc(OC)c(O)c1)[C@H](c1ccccc1)[C@@H](C(=O)NC)[C@H]2O	95912048	UPPQGHKMSYMGRJ-KKPOPCGDSA-N	535.593	3.458	0	1	KGAF	biogenic,in-vitro
CNC[C@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(COC2CCCCC2)C(C(=O)O)=C3C1	103524643	JPNKXCQWPXBAPH-XHNMAHFRSA-N	500.684	3.093	0	1	KGAF	biogenic,in-vitro
CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1	104487184	JYTFMBHUOKQGLH-UODIDJSMSA-N	564.683	3.071	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548370	HKZUTRHRQRVPHB-VXNXHJTFSA-N	560.692	3.215	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1	104630416	YOTYPLRFGJCESZ-GELYWWBZSA-N	568.667	3.340	0	1	KGAF	
COCCOCCOCC(=O)NCC1CCN(c2nc(NCCc3cccc(OC)c3OC)c3cc(OC)c(OC)cc3n2)CC1	105134279	JZTYSFVDSXNCLX-UHFFFAOYSA-N	641.766	3.331	0	1	KGAF	
CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@]12OC(C)=O)[C@H]3OC(C)=O	150581097	POKBFFWANFAPGO-WTPDSDAWSA-N	638.666	3.325	0	1	KGAF	
O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1Cc1ccccc1	169341275	XATNEAMXYXBFBX-HJGLZJKISA-N	500.595	3.323	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@@H](OC(C)=O)C1=C3[C@@H](O)C(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12	210474056	DKCVSLKDJKIYEB-XJNAXTSQSA-N	642.698	3.300	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(=O)CCC(=O)NCCCc4ccc(O)c(C5=N[C@H]([C@H]6SC[C@H](C(=O)O)N6C)CS5)c4)CC3)cc21	253654736	CXWRVFODFZAXCO-AYCMIQGHSA-N	856.952	3.173	0	1	KGAF	
C[C@@H]1[C@H]2C3=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@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	255203111	CPTSQJGFTGGYMW-HQLMBMSQSA-N	764.950	3.469	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Br)cnc4[nH]3)cccc12	586939096	ZXLGSGMAKGYEAL-QGZVFWFLSA-N	559.494	3.222	0	1	KGAF	
CC(C)[C@]1(c2cccc(Br)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282218	MRUUFDSRSDBQGT-CVIZDBQZSA-N	643.483	3.210	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccncc2)(c2cccc(CN4C(=O)c5ccccc5C4=O)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300000	JVKKMAVWDGUJHY-WYOXHLOOSA-N	758.736	3.031	0	1	KGAF	
CC[C@@]1(c2ccc(Br)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315886	BNZWPHUBDILMPN-UPGFEBBWSA-N	635.485	3.025	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1cccc(Cl)c1)c1cccnc1N	961781527	GCBMADGIMIMKTE-HPSLPFNASA-N	584.076	3.301	0	1	KGAF	
CN(C)C(=O)CO[C@H]1C=CCCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N(C)C)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3	1857588635	HRXIGERDBGMAPP-LDTPENROSA-N	786.392	3.231	0	1	KGAF	
CC(=O)N1CCC([C@@]23C[C@@H](OC(=O)CO)[C@@](C)(O2)[C@@H]2CCC(C)=C2[C@@H]3OC(=O)/C=C/c2ccccc2)CC1	1911586676	YZZRKVMSYAMVRQ-PDXYHNIYSA-N	523.626	3.432	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(=O)c3ccoc3)[C@@H](OC(=O)c3ccoc3)[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@@H](C)C[C@@H](OC(C)=O)[C@H]2OC(C)=O	2356395361	OKTFNZXXCUYYLC-FAQLPYOZSA-N	674.652	3.185	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)C[C@H]3NC[C@@]5(C[C@@H]6[C@H]([C@H](CCCN)c7cnc[nH]7)NC(=O)C67CCCC7)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@](C)(CO)[C@H]3[C@@]45C)[C@@H]2C1	2356398517	UNPPYNNGCBQRFA-GDUTUNGNSA-N	952.244	3.101	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2F)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]12	2356494831	UOLOPQBMIRCCOK-SXJAIGIASA-N	682.756	3.189	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)N2CCC[C@@H]2[C@@H]2O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N21	2356721457	FJJIUHUJGHRNDZ-SPKMHYSMSA-N	559.711	3.110	0	1	KGAF	
CC(C)[C@H](C)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4COC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C	2356817449	DLBLYAWIXBZHLH-GSXRSGJYSA-N	608.813	3.193	0	1	KGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@@H](OS(=O)(=O)O)[C@]12C	2356833119	IEOSQPSRJLFLLS-RSSOZHALSA-N	659.842	3.052	0	1	KGAF	
COc1ccc(-n2nnnc2[C@@H](c2cccs2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1	72136430	QPNSMCGBFXMEFP-HSZRJFAPSA-N	501.616	3.250	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(N)=O)ccc1O2	768079	RDAZMQNGPDUTTI-RSXGOPAZSA-N	534.657	3.424	0	1	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	777680	WFJJVDOPMTYUIH-ILBGXUMGSA-N	522.646	3.234	0	1	KGAF	
CC(=O)N[C@H](CS(=O)(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C	3915848	BYQUYNCKPYLJOZ-OJDZSJEKSA-N	644.794	3.373	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)cc1OC	4205814	RLTKSTURWBGBGT-CTNGQTDRSA-N	527.799	3.337	0	1	KGAF	
O=C(Cc1c[nH]c2ccccc12)NCCCNCCCCNCCCNC(=O)Cc1c[nH]c2ccccc12	26402423	IBNOCZWYEJCIDO-UHFFFAOYSA-N	516.690	3.406	0	1	KGAF	
O=S(=O)(N[C@H](Cc1ccc([C@H]2CC(O)=NS2(=O)=O)cc1)C1=NC[C@@H](Cc2ccccc2F)N1)c1cccc(F)c1	28977607	HRQDONKCLCDEJL-NQHRYMMQSA-N	588.658	3.199	0	1	KGAF	
CC(C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	36191247	MDQKYAZAQYFQOX-XPLNXOJDSA-N	613.800	3.406	0	1	KGAF	
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	40164384	DKXXSIJHWWVNMO-XROMFQGDSA-N	529.696	3.421	0	1	KGAF	endogenous,in-man
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(CC)CC2)cc(N2CCCCS2(=O)=O)c1	45194196	XXWQGSPRFKTEBP-IZZNHLLZSA-N	528.719	3.283	0	1	KGAF	
CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CNS(=O)(=O)c1ccc(C)cc1	49678593	VMODNEWYLILSMS-YSOADSQMSA-N	645.826	3.171	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@H](C)CO2	95689040	PWYLLXJABFYBFY-OUDXUNEISA-N	513.635	3.286	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)S(=O)(=O)c1cccc(F)c1	95818488	NLMDXLQDOZQYTG-CEYNDMKZSA-N	527.618	3.429	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cccnc1)CC31CCN(C(=O)c2cccnc2)CC1	95865287	KBQPHNYVPHPBPM-VWLOTQADSA-N	525.609	3.340	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95901729	JTKPUOMASGTZAW-YZDMAOCNSA-N	505.546	3.103	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1	96142601	YIQBVWDVYGNREK-JRPXNJEYSA-N	551.647	3.484	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O	101118550	XHIDRVCCMYQHQX-CTVDGRRTSA-N	501.071	3.312	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4[C@@H]5CC[C@@H]4COC5)n3)cc2)cc1OC	101366720	JZFIPMXPLAGXPO-FGZHOGPDSA-N	547.616	3.404	0	1	KGAF	
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O=S(=O)(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Br)cc1	43119927	DOOYNTNKDKEHHQ-IZZNHLLZSA-N	602.551	3.246	0	1	KGAF	
COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3[C@H](O)[C@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)[C@@H](C2)N3C)cc(OC)c1OC	44281753	GYERRJFXENPCTB-XPZAWVMKSA-N	613.660	3.126	0	1	KGAF	
O=C(O)CCCC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1	49757259	YUFZSPIHLDEFRC-UHFFFAOYSA-N	562.588	3.062	0	1	KGAF	
O=C(C(=O)N1CCN(c2ccc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12	49902758	GERGZNFXJBKRFV-INIZCTEOSA-N	622.398	3.308	0	1	KGAF	
Cc1cc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)cn1	66077842	ICCQWMPCYVXIPA-DFBJGRDBSA-N	521.659	3.402	0	1	KGAF	
NCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O	66252106	ZPQOTEJEFKQUOC-UHFFFAOYSA-N	531.701	3.480	0	1	KGAF	
CCOCCN1CCN(C(=O)c2cnc(NCc3ccc(CNc4ncc(F)cn4)cc3)nc2C(F)(F)F)CC1	72109814	HKDAUWBQNJQYOP-UHFFFAOYSA-N	562.572	3.443	0	1	KGAF	
COP(=O)(OC)O[P@](=O)(OC)O[P@@](=O)(OC)OC[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O	82150062	KZAOMCHSIGBHBC-XVQOOYNWSA-N	596.310	3.099	0	1	KGAF	
COc1cccc(CNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC	82197652	FFMNNUSJMBTQPG-ISKFKSNPSA-N	504.587	3.043	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198141	PMVRBOZFQZJHLS-NFGXINMFSA-N	537.657	3.424	0	1	KGAF	
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CC[C@H](C)[C@H](NC(=O)[C@H](C[P@](=O)(O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O	150544806	WJGKLIIOPLRQII-DSYCXHBKSA-N	933.061	3.473	0	1	KGAF	
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COCCOC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](C)N	196235633	BJSKBZUMYQBSOQ-HJFAWOQPSA-N	597.831	3.237	0	1	KGAF	in-vitro
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CC(C)C[C@H]1C(=O)O[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C	238750302	IJWAUKTXQSBJRZ-HCKQMYSWSA-N	652.874	3.211	0	1	KGAF	
C=C1[C@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)C=C[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O	253634807	OPQAEQYPBHCNDV-VIYLIRKWSA-N	636.691	3.104	0	1	KGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(I)cnc(Cl)c2[nH]1	586936368	MEPLLPSVYOTPOM-LBPRGKRZSA-N	589.264	3.324	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4c2cnn4-c2cccc(Br)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281289	CNQVCRMVGHTJMS-QVOCDDILSA-N	707.530	3.076	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(I)cc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292114	DCRYVRMJLSOTES-RNPBDUJBSA-N	727.298	3.004	0	1	KGAF	
COc1ccc([C@@H]2O[C@H]2[C@@]2(c3c[nH]c4ccccc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587304470	RJSXEKHVUPMVBW-WRSBAAHKSA-N	709.704	3.421	0	1	KGAF	
CC(C)c1ccc(-c2n[nH]cc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309885	RLWKSZGILAGEGR-GTWXUQJJSA-N	630.650	3.151	0	1	KGAF	
COc1cccc2c1[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1	587388554	DSGKOFLLEJPNPO-WBOZCFQSSA-N	774.820	3.121	0	1	KGAF	
Cn1c(SCCCN2C[C@H]3CCN(c4c(F)cc(F)cc4F)[C@H]3C2)nnc1-c1ccn(C)c(=O)c1	653725078	ZRQADOCXGLFZJC-UZLBHIALSA-N	504.582	3.291	0	1	KGAF	
COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC3CCN(CC(=O)OC(C)(C)CCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)cc(OC)c3c1OCO3)OCO2	1772612273	XYPBRDQOEKMFCU-UHFFFAOYSA-N	855.828	3.481	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](CC1CCC(N)CC1)C(=O)O)C2	1772621261	ZUVKLOWIUQUADU-MMFKTKKRSA-N	554.798	3.441	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@](C)(Cl)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	1772628559	NARPVIPMZFKDIO-QUUUYORBSA-N	593.957	3.130	0	1	KGAF	
CC(C)CCCC[C@H](C)CCO[C@@H]1[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](OCC[C@H](C)CCCCC(C)C)[C@H]2O)O[C@H](CN)[C@H]1O	1857649520	XFFVQOKTOHVMCE-BIBDSQIJSA-N	630.956	3.418	0	1	KGAF	
Cc1c(CN=c2nc(N3CCOCC3)cc(NCCCN3CCOCC3)[nH]2)cccc1-c1ccccc1	1911577036	VVAPRVBVXJOWDN-UHFFFAOYSA-N	502.663	3.457	0	1	KGAF	
O=C1CC[C@H](N2C(=O)c3ccc(N4CC(C(=O)N5CCN(c6cccc(-c7cnc8ccc(N9CCC[C@@H]9c9cccc(F)c9)nn78)n6)CC5)C4)cc3C2=O)C(=O)N1	1911581569	KBDADBOMDMRDQP-SAIUNTKASA-N	782.837	3.458	0	1	KGAF	
CC[C@@H]1O[C@H](C[C@H](C)C=CC=C(C)[C@@H]2OC(=O)C[C@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C=C[C@@H]2C)[C@@H](O)[C@]1(C)O	2356468004	NDPAQHNJHINXJO-RVCNSITDSA-N	552.705	3.136	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](Oc2ccc3c4c([nH]c3c2)[C@]2(C)[C@H](CC[C@H]3C(C)(C)C(=O)CC[C@]32C)C4)O[C@@H]1CO	2356669520	FUXXSLGUPZHAHG-SMKLTHFHSA-N	527.658	3.236	0	1	KGAF	
COc1ccc([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)cc1	2356726890	ZYWZJZVJJDVSCH-RNWIMVQKSA-N	718.804	3.330	0	1	KGAF	
CC[C@H](CO)CC[C@H](C[C@@H](CCc1cc(CC2=CCNC(N)=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O	2356850127	POJOGTCHVNYBKY-BUUDZMLXSA-N	518.651	3.258	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N3CCOCC3)ccc1O2	763340	SEWYTVBPYRFECW-SANMLTNESA-N	505.615	3.412	0	1	KGAF	
CN1CCN(C(=O)CN2C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)N=C(c3ccccc3)c3ccccc32)CC1	27433777	OTWUWDFMCIAVBR-MHZLTWQESA-N	545.043	3.446	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1	28100130	VNOVENKXNQGWQU-NSOVKSMOSA-N	617.699	3.152	0	1	KGAF	
CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H]1CCCCN1	44281682	DEMSFZJYAYNEHZ-ZRTHHSRSSA-N	629.777	3.345	0	1	KGAF	
CCN(CCCc1ccc(F)cc1)C[C@H]1OC(=O)N(C)C[C@]1(C)NC(=O)Nc1cccc(-c2nnnn2C)c1	44387147	JPDQWWXKNYFGDS-KCWPFWIISA-N	538.628	3.302	0	1	KGAF	
O=C(CCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)NO	59151046	YALIHKRDNOBLLU-UHFFFAOYSA-N	509.222	3.399	0	1	KGAF	
CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O	66112918	ZLKLIPZIHIGNIB-HGMMTPDKSA-N	553.603	3.070	0	1	KGAF	
CCOc1cc(Cl)c(Cc2ncc(-c3ccc(F)cc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	71295832	OCQURYMZPWJANE-MWFZDGHISA-N	509.983	3.107	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3cc4cccc(OC)c4o3)nc(NC[C@H](C)O)c2cc1OC	82118214	ZVZOZQNLJWFBMT-INIZCTEOSA-N	523.590	3.403	0	1	KGAF	
CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(OC)cc(F)cc3SC)CCCCC2)CC1	95582594	SHMQHQQTMWPILC-UHFFFAOYSA-N	501.690	3.346	0	1	KGAF	
CC(C)CCNC(=O)[C@@H](C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)O)C(C)C	95606066	OZQSEAMBXYNTDT-AOTDDKKBSA-N	865.130	3.331	0	1	KGAF	
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95703464	QTNBYNGHMARMRP-BUEREQSYSA-N	532.703	3.489	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)C	95820584	STGWCSQNSTYFHE-OWOAZTCBSA-N	506.647	3.070	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95825927	WRYDICZJHGTFEJ-UDCNLSRBSA-N	569.659	3.258	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)C2=O	95833952	UGWYHUMMXSJLSL-XFAGBWLFSA-N	555.632	3.329	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O	95850495	IBLZDUIGNNNWTP-BVFVYWQFSA-N	553.656	3.102	0	1	KGAF	
N[C@@H]1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1	96309535	QWNBVDNCFXIFBS-MJLPRTPSSA-N	572.153	3.247	0	1	KGAF	
CC(=O)O[C@H]1CC(=O)N([C@H]2C[C@@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	100014396	WABPNYOPWPTKTM-YLEGEFTOSA-N	542.698	3.182	0	1	KGAF	
CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN	104363614	LRCVCOCEBBFGSM-NIJXNBFTSA-N	550.144	3.265	0	1	KGAF	
NC(=O)c1cccc2c(N[C@@H](CCN3CCOCC3)c3cccc(NC(=O)c4cc(C5CC5)n[nH]4)c3)ncnc12	114348668	OIRNDMQZBSCGHC-QHCPKHFHSA-N	540.628	3.457	0	1	KGAF	
NCCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149101984	PPLZYPDLRUCVGQ-UHFFFAOYSA-N	550.635	3.417	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c1csc2ccccc12)[C@@H](C)CC	150576001	PGHGRJJXBOQOPS-PKJZTKIMSA-N	851.036	3.443	0	1	KGAF	
CC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1	169330468	OHIQSSKEZXNNSK-UHFFFAOYSA-N	525.388	3.277	0	1	KGAF	
CC[C@H]1CN(C(=O)[C@@H]2CCc3ccccc3[C@@H]2N)CCN1c1nc(N)c2cc(OC)c(OC)c(F)c2n1	210892286	SCLKOEXDKQCINK-CECAUBDESA-N	508.598	3.058	0	1	KGAF	
C[C@@H](CO)N1[C@H]2CC[C@H]1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2	261147436	OEACICXLKCZAIY-TZYHBYERSA-N	546.676	3.056	0	1	KGAF	
CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@@H]3C=CC=C[C@@H]32)[C@H](C(=O)NCC(F)(F)F)C1	299806480	SFKIFCAHZIYKHM-ZYWRMNFPSA-N	725.809	3.324	0	1	KGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1	299874611	BQMAFMWHVIIXHX-PFBJBMPXSA-N	502.611	3.144	0	1	KGAF	
Cn1nc(C(F)(F)F)cc1-c1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587289757	RNZZITSJLNBWJC-ANHZMKNLSA-N	676.622	3.118	0	1	KGAF	
O=C(O)c1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c(F)c1	587289889	GWPZDEJAJDRVFN-SYEYOIBVSA-N	660.603	3.142	0	1	KGAF	
Cc1nc(Cn2c(=O)c3c(nc4n(-c5ccccc5OC(F)(F)F)c(C)cn34)n(C)c2=O)sc1C	621431761	GYHKWVUFNRHBPG-UHFFFAOYSA-N	504.494	3.467	0	1	KGAF	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C)N1C(=O)CN(C)CCN(C)CC(=O)N1[C@@H](C(=O)OC)Cc2c([nH]c3ccccc23)[C@H]1C	1857751484	UNZGOCLPBDIPOV-NXKSUSBYSA-N	656.784	3.188	0	1	KGAF	
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	2356400881	MKQCLTNEQAMHGK-AFWVNAHMSA-N	620.824	3.121	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@]1(C(=O)O)C=C1C[C@H](CO)CC[C@]12[C@@]12CCCC[C@@H]1CCc1cccc(O)c12	2356427372	XWUGBSYOZXCUHE-RHVWKYNYSA-N	921.997	3.376	0	1	KGAF	
CO[C@@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@@]56O)[C@@]4(C)C[C@@H]3O[C@]21O	2356571862	GKRZHFATSIESKX-JDFBPXOHSA-N	516.631	3.007	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(C=Cc3ccc(O)cc3)c3c(c2)O[C@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)[C@@H](O)[C@H](O)[C@H]1O	2356660815	NHYFNLFVNSLRES-XHWRRKGPSA-N	616.619	3.124	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N[C@@H](C(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	2356760904	SOSBOUYDCQWMCN-KDYSTLNUSA-N	569.655	3.281	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C(=O)[C@@]23CO[C@@](C)([C@H](OC(C)=O)[C@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)c5cccnc5)[C@@H]4[C@@H]2OC(C)=O)[C@@H]3[C@@H]2[C@@H]1C[C@]2(C)OC(C)=O	2356770802	IKSFPUKDOHSFJX-MJPXBXGZSA-N	755.814	3.332	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@@H]2N[C@H](C)CC[C@@]2(CC(=O)O)CC2=CCNC(N)=C2)c1O	2356836658	LCBIGFYQFPDTTD-VQAJNXFRSA-N	740.895	3.327	0	1	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	788117	VVXFGQJNAIQNLV-OZXSUGGESA-N	554.663	3.415	0	1	KGAF	
O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(I)cc1	26165199	DAGJHZONMYFRMK-NRFANRHFSA-N	523.396	3.353	0	1	KGAF	
CCOC(=O)C[C@@H]1O[P@](=O)(OC[C@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21	26675594	YOLJQHZMNWACNZ-FVGYEIRMSA-N	512.839	3.180	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Oc1cc(C(F)(F)F)nn1-c1ccccc1	26938535	RZVVYCITYKTUOC-HMHJJOSWSA-N	647.607	3.212	0	1	KGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3OC)SCC(=O)N5)C4)c2n1	28817491	GFTADEQQOBFSHA-HNNXBMFYSA-N	516.583	3.164	0	1	KGAF	
CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)Nc2cccc(C(=O)O)c2)n1	29039559	ALJMBXYHUCBFDM-IZZNHLLZSA-N	546.624	3.383	0	1	KGAF	
C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	29324469	DRQOUJVTYMXHHV-STGXITMJSA-N	625.858	3.037	0	1	KGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC(F)(F)F)cc2c1CCCS(=O)(=O)N2C	43066708	CXEAEKCTSODPSS-LADGPHEKSA-N	556.651	3.075	0	1	KGAF	
CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=N[C@H]2N=C1NC(=O)OCCN1CCNCC1	49678376	OEIFFQPPBJFHDE-NDEPHWFRSA-N	539.644	3.013	0	1	KGAF	
CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccc(Cl)cc1	49867747	IQALTGXHTYVRJX-QFIPXVFZSA-N	527.906	3.433	0	1	KGAF	
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)C3CCN(C(C)=O)CC3)CC2)CC1	66112392	OCMGPIXKGNDYPZ-UHFFFAOYSA-N	568.744	3.050	0	1	KGAF	
CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCC[C@H](CO)C2)CN3c2ccccc2)cc1	66259050	KAWCBEFXXXJQMI-DEOSSOPVSA-N	546.712	3.496	0	1	KGAF	
O=C(NC1CC1)c1ccc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nn1	72133965	JCQJKQDMSHSQRB-HSZRJFAPSA-N	688.607	3.362	0	1	KGAF	in-vitro
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2)C1	95557978	NDMPLJNOPCLANR-PTYYJNCCSA-N	768.952	3.420	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1	95700704	URQNQCCFRRMTHQ-WPRXNPOUSA-N	507.631	3.357	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95824611	UKZBJNHKAOTMEH-CJYOKPGZSA-N	560.651	3.313	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95834450	HPUYAVSHZWULCP-UDJSKEQPSA-N	578.670	3.373	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@H]1CN(C)CC1CC1	95834562	JSDMQXJTQZGOQF-FVJLSDCUSA-N	507.678	3.111	0	1	KGAF	
CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1	95889459	RMESLOKDPTXCEQ-LMNJBCLMSA-N	505.493	3.474	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2[C@@H](O)C[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C	95912171	LQJDEKSQQRKNEE-SFVCMNKQSA-N	514.571	3.258	0	1	KGAF	biogenic,in-vitro
COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	104623842	OMMIPXQHSNPZRP-RXWNPYQGSA-N	558.635	3.419	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626712	YEFZNLMBBVBMCZ-DOEKTCAHSA-N	594.709	3.079	0	1	KGAF	
Oc1ccc([C@@H]2Oc3c(c(O)cc4c3[C@H]3c5c(O)cc(O)cc5O[C@@](c5ccc(O)cc5)(O4)[C@@H]3O)C[C@@H]2O)cc1	137735231	LQRHGTVFFPMWCG-VDUQXYFUSA-N	544.512	3.382	0	1	KGAF	endogenous,in-man
COCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4cnn(C)c4)cc3)c2C1=O	142204298	IKRBHVDBAHDIRK-SFHVURJKSA-N	564.647	3.006	0	1	KGAF	
CCC[C@@H](NC(=O)N1CC2=NOCC(=O)N2C[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1	169707618	XGZXMBNUKNJTHA-DYESRHJHSA-N	572.018	3.053	0	1	KGAF	
CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=S)Nc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nsc3ccccc23)CC1	299837859	SDIKUDGKBMPDKL-QOVAEWSBSA-N	830.025	3.046	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C)OCC	299881159	NMTIXDSEHJLWER-VSKRKVRLSA-N	504.605	3.342	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)c(F)c(F)c2[nH]1	587045474	KJRPKPBEISSYLO-MOMDTQCHSA-N	766.703	3.088	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2c(F)cnc(Br)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129600	XNQJYOMOXMIGJH-CQJMVLFOSA-N	935.687	3.002	0	1	KGAF	
C[C@H](Oc1ccc(Cl)cc1Cl)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284213	GDZIOFZIVFWNDF-YLEAOFMKSA-N	649.476	3.429	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](C2=C(N4CCOCC4)/C(=C/c4ccc(Cl)cc4)CC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287760	ZCBKQRHQUDCWRR-XDXGXFMJSA-N	720.171	3.382	0	1	KGAF	
CCOC(=O)c1cnc2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2c1Cl	587292699	XVZAWJAFUVZTCO-XIXZPHLOSA-N	694.089	3.190	0	1	KGAF	
Cc1ccc(C2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309147	BCFYLTGCLOCKQR-UOSWPLJASA-N	626.658	3.457	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@H](C)[C@@H]1O	618006474	XRWQBDJPMXRDOQ-QGWSHZMRSA-N	534.690	3.254	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12c1ccccc1C(=O)[C@@H]2C(=O)CC(C)C	961791283	WBQLTHLLWSOEDV-GZWTZFHBSA-N	581.669	3.050	0	1	KGAF	
CS(=O)(=O)c1cc(F)cc(CNC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1	1772642728	PRXFAHOBHVADJM-UHFFFAOYSA-N	502.543	3.232	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)nc1N2C	1772647086	USPUJNMFUGHVMH-UHFFFAOYSA-N	508.604	3.032	0	1	KGAF	
COc1cc(C(=O)N[C@@H](c2nc(C(=O)NC3CCN(c4ncccn4)CC3)cs2)C(C)C)cc(OC)c1OC	1772654076	UBJSFYWCTQJTBH-JOCHJYFZSA-N	554.673	3.485	0	1	KGAF	
COc1ccccc1-c1[nH][nH]c2nc(=N[C@H]3CC[C@H](NS(=O)(=O)CCC(F)(F)F)CC3)nc(OC)c1-2	1857577887	UMNCFEICPGXRSJ-HDJSIYSDSA-N	528.557	3.006	0	1	KGAF	
CCNS(=O)(=O)Nc1ncnc(OCCOc2cc(OC)ccc2Cl)c1-c1ncc(SC)cn1	1857594245	NDGMTIKKHLLDIV-UHFFFAOYSA-N	527.028	3.042	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](N)CC(C)C)C(=O)Nc1c(O)cccc1C(=O)O	2356325067	MLQHDGSFCHNUBX-ASLXYRGWSA-N	540.661	3.003	0	1	KGAF	
CC[C@H](C)[C@@H]1O[C@]2(C[C@H]3C[C@@H](CC=C(C)[C@H](O[C@@H]4C[C@H](O)[C@H](O[C@@H]5C[C@H](O)[C@H](O)[C@H](C)O5)[C@H](C)O4)[C@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(C)=C[C@H](C(=O)O3)[C@]45O)O2)C[C@@H](O)[C@@H]1C	2356340126	HVWPKYNAMUFETG-MGCIYHFZSA-N	863.051	3.264	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@H](O)[C@@H]3O)OC3(CCCCC3)[C@H]21	2356350040	SWJNCEPFCJNOKE-YAVADNRRSA-N	801.846	3.298	0	1	KGAF	
COc1cc(O[C@@H]2O[C@H]([C@H](O)CCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(=O)C3CCCC3)c(C)cc2c1	2356354803	QHFYYXMAEDXIRS-KEARMQPJSA-N	566.647	3.415	0	1	KGAF	
O=C(O)[C@@H]1[C@@H](CC2(c3ccccc3O)CCCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1	2356563938	FRQFGBRFXJZUFX-CVDWXWMESA-N	771.820	3.185	0	1	KGAF	
CC(=O)O[C@H]1[C@H]2[C@@H](C)[C@@H](O)CC[C@@]2(C)[C@H]2C(=O)[C@@H](O)[C@H]3C(=C(CCC=C(C)C)C(=O)O)[C@H](OC(C)=O)C[C@@]3(C)[C@]2(C)[C@@H]1O	2356672205	AFEQECZZRLKRBI-ZDYKTBBGSA-N	604.737	3.358	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@]5(O)CCC[C@@H]5CC[C@]4(O)[C@H](O)[C@@H]3O)c2c(O)c1C(=O)CCc1ccccc1	2356768961	YHWUGQWUQASDQB-REAOSCDSSA-N	592.641	3.249	0	1	KGAF	
CO[P@](=O)(O)O[C@H]1[C@H]2[C@H]3[C@H](O)[C@H](O)[C@@H]4[C@](O)(COS(=O)(=O)O)CC[C@@]4(C)[C@@H]3CC[C@@]2(C)[C@H]2[C@@H](C)C[C@@H]([C@H](C)C(C)C)O[C@@H]12	2356865272	WKISFVGMBZLDAI-CRSDLIIGSA-N	654.756	3.185	0	1	KGAF	
C[C@H](CCC(=O)N[C@H](CCC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356865409	WKNSSWRPDRZCAQ-RPBSCTSPSA-N	520.711	3.228	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	755867	WNHPNQBTWHPXFJ-LUZMIZLMSA-N	517.070	3.322	0	1	KGAF	
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	15954800	XMYMZDKWHHSENA-PKTZIBPZSA-N	528.650	3.458	0	1	KGAF	biogenic
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(CCO)C(=O)OCc1ccccc1	27981309	YXPPZMUXQULDJR-YTTGMZPUSA-N	569.614	3.253	0	1	KGAF	
COc1cnc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1	28530398	IBNSIFQELQQCOW-UHFFFAOYSA-N	516.002	3.156	0	1	KGAF	
CCOC(=O)c1cc2c(cc1C(=O)N[C@H]1CCc3nn(-c4ccnc5ccc(OC)nc45)cc3C1)NC(=O)CS2	28817504	PYOBECFHLRQNBJ-INIZCTEOSA-N	558.620	3.332	0	1	KGAF	
COc1cccc(C(=O)Nc2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)cc2)c1	28863584	UMUDDGSIMBGOMS-UHFFFAOYSA-N	627.702	3.191	0	1	KGAF	
CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)NCCc2ccccc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	29549523	HZCXELQXYUFNCN-MUUNZHRXSA-N	644.725	3.389	0	1	KGAF	
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CC[C@H](C(N)=O)C2)c1	40934340	GPAMOCZXZDWHJA-CVEARBPZSA-N	514.545	3.056	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(Cl)ccc4Cl)CC3)nc21	45261144	DMNONMPFWGMRCB-UHFFFAOYSA-N	507.403	3.335	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCCC4)CC3)nc(-c3ccccc3)n2)CC1	49679473	BBCGEWDMWBJDLG-MHZLTWQESA-N	649.793	3.252	0	1	KGAF	
Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCCO3)n2CCC1CCN(C=O)CC1	95557325	GTIZIFKNWFZTKP-UHFFFAOYSA-N	519.425	3.352	0	1	KGAF	
O=C1[C@H]2[C@@H]3CC[C@@H](C3O)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1	95618701	VKVBDORNIIAKBR-XGVDESNHSA-N	508.688	3.227	0	1	KGAF	in-man
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)Cc1cccnc1)[C@H](C)CO2	95680558	ZQGQQQLSOXZPEP-UMEGOILYSA-N	510.635	3.396	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)O3)cc1	95736609	HRANYFDCXZEPRE-NBTLCYJSSA-N	721.899	3.346	0	1	KGAF	
CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95753733	IKHNOPCXKIAMPI-IQXSCUCBSA-N	593.791	3.358	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95772055	VCGJBQKPAYQRQW-OJXRJRMYSA-N	636.816	3.066	0	1	KGAF	
COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccc3ccccc3n1)N(C)[C@H]2c1ccc2ccccc2n1	138538476	UHYKARPTRKJNJF-FCCHYQJHSA-N	538.604	3.344	0	1	KGAF	
COc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1	143326796	RBMGDTKBYRBBOQ-JOCHJYFZSA-N	528.053	3.348	0	1	KGAF	
Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1Nc1ncnc2cnc(N3CCOCC3)nc12	148240386	OILWJXASMAQPFU-UHFFFAOYSA-N	517.497	3.431	0	1	KGAF	
CNC[C@]1(C(=O)O)O[C@@H](Oc2cc3c4c(c2)-c2cc(O)ccc2Cc2cccc(c2)C[C@@H](O3)[C@H]2c3ccc(OC)c(OC)c3O[C@@H]42)[C@H](O)[C@@H](O)[C@@H]1O	150359901	HBPCYXNLMBUAIF-DNUPHPGSSA-N	713.736	3.062	0	1	KGAF	biogenic,in-vitro
Cc1cc(CN2CCC[C@@H](O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O	169711472	ZAKDVFBDUQBXAD-OAQYLSRUSA-N	527.419	3.128	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2cccc(c2)/C=C/NC1=O	238784120	YENVVOWZQKINMZ-DINWGYFGSA-N	557.695	3.321	0	1	KGAF	
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](NS(=O)(=O)c4ccc(C)cc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	299814961	NZZSLJMJOCEENT-WWPLZMRNSA-N	861.963	3.022	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1	299882584	QACNNDDMZFYFTG-UYLMIGBBSA-N	518.724	3.071	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cccc(C(N)=O)c7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586910489	PLIIVVPSPWQYRJ-DFMDUVSESA-N	579.694	3.059	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587202833	BQFNQOGUFHZART-IRRNSTBUSA-N	547.612	3.290	0	1	KGAF	
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](CC(=O)c1cnn(CC)c1)(C(=O)OC)N2C(=O)OC(C)(C)C	962711846	LJBZXMAZWZNHQY-SXOMAYOGSA-N	529.565	3.335	0	1	KGAF	
c1ccc2ncc(OCCc3nc4c(N5CCOCC5)ccnn4c3-c3ccc(N4CCNCC4)nc3)cc2c1	1772639213	QWQZWINZDUHRLJ-UHFFFAOYSA-N	536.640	3.207	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCCn2cc(-c3cccc(N)c3)nn2)[C@]1(C)O	1911570653	JKPDHOOFEMYRGT-KUGSJEKUSA-N	831.021	3.388	0	1	KGAF	
CN[C@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C	2356342673	CKNBFSIURUOKMN-GCFVYEKYSA-N	573.823	3.086	0	1	KGAF	
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CC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@]3(C(=O)O)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@]5(C)CC[C@@H]43)C2)O[C@H](CO)[C@@H]1O	2356561122	QEJKOXWSWHIIHL-HZVPTMJESA-N	752.939	3.312	0	1	KGAF	
CC(C)C(=O)CC[C@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35[C@@H](O)C[C@@]12C	2356570941	APNOBRRKGDSVMK-FREGFJOCSA-N	636.867	3.194	0	1	KGAF	
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CCCC(=O)O[C@@H]1CC(C)=C[C@@H]2OC(=O)C(C)=C2[C@H](O)[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@@]2(C)[C@@H]1OC(C)=O	2356807677	XZZGFTXDMFRZDT-RCQBDDQESA-N	518.603	3.487	0	1	KGAF	
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CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1[P@](=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)O	14976297	WGESVKBYQDDGKV-WTIAFYNJSA-N	519.535	3.355	0	1	KGAF	
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CCCCO[C@H]1O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCC	29564856	IAWQYZKYGRNTRW-PSINNLIYSA-N	718.834	3.387	0	1	KGAF	
CCOC(=O)N1CC[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1	34689259	ZNORATXAANZCLG-FXAWDEMLSA-N	545.065	3.025	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(C(C)C)S(=O)(=O)CC2	42920203	BKJAHVKDVOINBT-LMSSTIIKSA-N	582.767	3.233	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](COC(=O)N4O[C@H]5C=C[C@@H]4C5)OC3=O)cc2F)CC1	45372816	GOOFDEMQRQLXAG-CEXWTWQISA-N	518.542	3.289	0	1	KGAF	
CC(C)(C)C[C@H]1N[C@@H](C(=O)NC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12	49678028	BROUFXKDLPNALC-GTJCPKOCSA-N	538.447	3.352	0	1	KGAF	
O[C@](CN1CCN(CCCOc2cccc(Br)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F	49695504	JTJXQCSQYUXMTN-XMMPIXPASA-N	536.421	3.293	0	1	KGAF	
O=C(CCN1CCCC[C@@H]1CCO)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCN4CCCC[C@@H]4CCO)cc3N=C2C=C1	49767783	OBHJXNYEVPQPTH-GTNKKZTPSA-N	591.753	3.334	0	1	KGAF	
COc1cc(C(=O)c2ccc(-c3csc(NC(=O)C(C)(C)N)n3)cc2-n2cncn2)cc(OC)c1OC	64528465	MSODDOSDWBLAGR-UHFFFAOYSA-N	522.587	3.323	0	1	KGAF	
C[C@H]1C(=O)[C@H](Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1	72141473	DCUFGSARDJXTJV-RXVVDRJESA-N	560.076	3.109	0	1	KGAF	
CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3Cl)c(C(=O)NC[C@@H](O)CO)c2C1	73390381	ZYCRSZSZGOWJMO-LLVKDONJSA-N	563.845	3.145	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN3CCCC3)ccc1O2	82182316	KPXRCMYLHSXMBJ-AHKZPQOWSA-N	540.705	3.135	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC	82197978	SJBVMCYHXUHDQE-YCAMKHIRSA-N	524.595	3.291	0	1	KGAF	
CCCCOc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1	84633501	HKOVWEAKOCYXBW-NSOVKSMOSA-N	574.678	3.230	0	1	KGAF	
COc1cc([C@H](Oc2c(OC)cc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2OC)[C@H](O)CO)ccc1O	86021313	WFRWQMWMKPJZPT-BCHFMIIMSA-N	526.494	3.076	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12	95810288	WIMCLPXWPPGBKL-ZYLNGJIFSA-N	509.607	3.087	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccncc2)O3)cc1	95859841	VIFDCVGSJWJUQF-SBZVUBOMSA-N	566.724	3.472	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95862684	BIWNHCYYAWPRMW-HIRWGAFWSA-N	635.736	3.176	0	1	KGAF	
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)[C@H]3[C@@H](O)C[C@]12C	95911620	XNGXWSFSJIQMNC-VKFUEGDZSA-N	638.883	3.296	0	1	KGAF	
CCOc1cc(C[C@@H]2SC(N3CCN(C4=NC(=O)[C@H](Cc5ccc(O)c(OCC)c5)S4)CC3)=NC2=O)ccc1O	96910705	OUNUUJGPJBTEDI-ZEQRLZLVSA-N	584.720	3.294	0	1	KGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)Cc1cccs1)CC3)NC[C@H]1CCCO1	105228315	OEOLQKTUONIGIV-LJQANCHMSA-N	531.638	3.288	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1cn([C@@H]2O[C@H]([C@@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	150570262	GWGDHSATZQNJCF-RRYKZYCYSA-N	874.002	3.178	0	1	KGAF	
C[C@](O)(c1ccc(S(=O)(=O)N2CCC[C@]2(C)C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)cc1)C(F)(F)F	169294961	QMTOBZMYQWILCD-DBVYVCDYSA-N	530.609	3.055	0	1	KGAF	
CC[C@H]1CCCCN1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	169300053	VYJVJQGVILDYNS-RUNWVXSHSA-N	564.727	3.498	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C	169713294	DLVFMDJVJLFXDL-OEBKIORGSA-N	860.107	3.178	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC	201543535	VUCNXMMMHJNRET-XAOKEWJTSA-N	745.019	3.384	0	1	KGAF	
CO[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H]2O[C@]24[C@@H]3CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]24O)[C@H]1OC(C)=O	255237229	MSVNFIDZTSECPU-RTZMMQLXSA-N	632.747	3.383	0	1	KGAF	
OC[C@@H]1O[C@H](Oc2cc(O)cc([C@@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@H]1O	257772036	ZJIBDVBTKQSZQZ-RDNTVTOHSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2c(Cl)cnc(Cl)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129526	WLLJUFFPJLMKGB-CQJMVLFOSA-N	907.691	3.407	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2ccc(Sc3ccccc3)cc2[nH]1	587220996	HLATWFVUUVBXKA-RHGYRFJNSA-N	552.701	3.207	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(Br)ccc(Br)c2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290319	JRMVHYOCYVJLAV-AHFXPXAFSA-N	698.288	3.301	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(-c4cccnc4)[nH]c4ccccc24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587303953	NIEXQUWJNMHHJX-SCVLLZMTSA-N	638.629	3.181	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccccc4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587316297	DGPFSMCKKOXUJQ-UHGLCXCMSA-N	604.633	3.366	0	1	KGAF	
Cc1cc(C(=O)Nc2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cs1	587316757	HDGLUUWSGZNXHR-IVEFGXDISA-N	675.712	3.434	0	1	KGAF	
COc1cc2c(c3c1[C@]1(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O5)c1c(O)cccc1O3)[C@@H]1C=CO[C@H]1O2	587318899	JQBMMCXXDPJZRR-RROUXLHRSA-N	740.670	3.006	0	1	KGAF	
CC(C)(C)c1ccc([C@]2(CCCC(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587321025	SSECGJATEUCYQM-HDYASOOZSA-N	664.704	3.344	0	1	KGAF	
CCOC(=O)[C@@H](OC(C)=O)[C@]1(C)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962972263	QSRZGCMSOXHBLO-ZRHKHVCBSA-N	573.982	3.009	0	1	KGAF	
Nc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)C3(OCCO3)c3cc(Br)ccc32)cc1	1772625030	NYQPMKWFUHNIMV-UHFFFAOYSA-N	537.370	3.469	0	1	KGAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C(=C(C)[C@@H]3[C@@H]2[C@H]2C[C@H]4O[C@@]5(C)CC[C@@H]6[C@H](C)C(=O)O[C@@H]6[C@@]34[C@@H]25)[C@@H]2OC(=O)[C@H](C)[C@@H]12	2356309377	AKZQBLRYXJCNGK-KENOBIIPSA-N	540.653	3.194	0	1	KGAF	
C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@H](C)[C@@H]2[C@@H]1O	2356317457	SWRRZEDUYIQUEX-IMQQNYBSSA-N	513.708	3.197	0	1	KGAF	
CC(=O)O[C@@H](CC1=CC(=O)OC1)[C@]1(C)[C@H]2CCC=C(C)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@]1(C)O	2356335786	CXZGGRDSOZLEIU-HKQHNRBBSA-N	520.619	3.424	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O	2356389842	JSTDGMUSVYYABL-CPLHOSESSA-N	664.833	3.093	0	1	KGAF	
COc1cc(O)c(C(=O)O[C@H](C)CC(=O)O)c(C[C@H](C)OC(=O)C[C@H](C)OC(=O)c2c(O)cc(O)cc2C[C@@H](C)OC(=O)C[C@H](C)O)c1	2356456424	CMDJCHRKKBHENM-YHDCXSKOSA-N	678.684	3.187	0	1	KGAF	
CCOC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)C[C@H](O)[C@]5(C)CC[C@@]34C)C2(C)C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356605143	UXLPTJYAPVZXJE-VURNDMESSA-N	809.047	3.359	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(=O)CC	2356729510	ODPNKPYOFDDULA-MRFFLEHJSA-N	762.002	3.297	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@]3(O)[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1	2356747255	CTODJDOCNIIUTR-WJKUNNMOSA-N	826.988	3.311	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2CCC[C@@]34CCC[C@@H]3C=C[C@@H](C4)[C@](O)(CC(=O)O)CN[C@]3(C)C[C@H](Cc4cccc(c4)C2)N[C@@H](N)C3)[C@@H](N2CC=NC2)C[C@@H]1O	2356832512	JVPFQVRKZMUMRK-OLWAEBBISA-N	735.027	3.100	0	1	KGAF	
Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H](COC(=O)[C@H](O)C(=O)O)[C@H](O)[C@H]2O)c1	2356859977	UAFDQTVKZPXWIO-JJJWSPCVSA-N	726.691	3.044	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2	755926	AZNNTAUGLDWQPU-KYJUHHDHSA-N	584.717	3.464	0	1	KGAF	
COC(=O)C[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1	26379367	QNIDUDSVRHVHHV-HHHXNRCGSA-N	534.594	3.106	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCCc2ccc(C3=NCCN3)cc2)cc1	40973131	ROUDJZMKYQIIJM-MHZLTWQESA-N	516.667	3.382	0	1	KGAF	
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(C(=O)CSC)c(=O)oc3c2C)OC1(C)C	43683244	ULEOALOFQPUEGG-PCEGQDSGSA-N	561.609	3.104	0	1	KGAF	
Cc1cc(C(C)(C)c2cc(C)c(OC[C@H](O)CN3CCOCC3)c(C)c2)cc(C)c1OC[C@@H](O)CN1CCOCC1	64527901	BRCPXQMZHKUAFX-RNPORBBMSA-N	570.771	3.390	0	1	KGAF	
CNC(=S)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	82181370	ZZEKMKIDUKJQER-RUZDIDTESA-N	545.794	3.423	0	1	KGAF	
CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1CO[C@@H]3N1[C@H]2O[C@]31CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC(C)C)[C@H]1O5	95539501	VGHHPZPNDPOCML-KAEFNMNLSA-N	769.936	3.267	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(Br)ccc2S1(=O)=O	95702224	KQLIECALNJASHC-GQIGUUNPSA-N	517.486	3.256	0	1	KGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95730907	YZGVRROAGSWMNC-STSQHVNTSA-N	507.628	3.313	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95834487	PKCNCLZVHJVMFK-DNVFCKCGSA-N	502.656	3.475	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95838314	QVGBRGZSFUIHFN-XGHQBKJUSA-N	530.588	3.166	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95846937	VCGJBQKPAYQRQW-FAWUNYRSSA-N	636.816	3.066	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95847208	PKCNCLZVHJVMFK-PWHSHALESA-N	502.656	3.475	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCCc4ccncc4)O[C@@H]2CO3)cc1	95893132	KPGMTKVYFCJESC-PAUTXSKSSA-N	578.691	3.320	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccccn4)O[C@H](CO)[C@@H]2O3)cc1	95901899	FWDZHOQSJMEDFJ-JZEPBHRJSA-N	518.570	3.435	0	1	KGAF	
CC(C)COc1cccc([C@@H](CS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c2ccccc2)c1	96172655	FFXYDVNBCRXGDW-DEOSSOPVSA-N	500.617	3.183	0	1	KGAF	
COc1cc2nc(NCC(C)(C)CNC(=O)C(N)=O)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC	105138858	OQESFWHDUPPOGZ-UHFFFAOYSA-N	534.539	3.318	0	1	KGAF	
COc1cnc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)nc1N1CCOCC1	118240292	CEDNTAJEWUNFGZ-UHFFFAOYSA-N	503.607	3.385	0	1	KGAF	
CC(C)C(=O)NCc1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1	143744938	BKFFXTRSUXDNKC-PMACEKPBSA-N	504.635	3.414	0	1	KGAF	
NC(=O)c1c(-c2ccc(NC(=O)Nc3ccccc3)cc2)nsc1NC(=O)NCCCN1CCOCC1	145739700	DVMIIUOULRDNLG-UHFFFAOYSA-N	523.619	3.397	0	1	KGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NCC(F)(F)F)c3)nc2n1	169072474	YBXNDFQUKQNAQY-IRXDYDNUSA-N	530.551	3.434	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)CC1	169329992	NKMXEVNFPSQICQ-UHFFFAOYSA-N	545.725	3.105	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)Cn1c(Cc2ccc(Br)cc2)c(O)[nH]c1=O	169685209	SOOFIQWYVYSAHB-URORMMCBSA-N	636.547	3.173	0	1	KGAF	
CCOc1ccc(CC(=O)CNCCC(=O)N(CC)[C@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1	206308322	RSCJURCKNJMFSM-WJOKGBTCSA-N	558.723	3.412	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H]2[C@H](C)[C@@H](OCN2C(C)C)[C@]1(C)O	253930706	YGJLSGLLHWSGJA-TXANOOABSA-N	789.061	3.291	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)CO)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	255220982	JGDWBSJNGPNYBL-IAKNIYQESA-N	678.904	3.478	0	1	KGAF	
CCOC(=O)[C@H]1CC[C@H](Nc2nccc(-n3ncc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1	261174907	UQNQOFSEHBSJGK-WGSAOQKQSA-N	526.663	3.363	0	1	KGAF	
CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(-c4cn(CCP(=O)(O)O)nn4)ccn23)n1	299835249	WXRVOEDXNPHXRM-UHFFFAOYSA-N	512.467	3.151	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@](C)(O)[C@]13O[C@@](C)(COC(=O)c1ccccc1)[C@H](C[C@@H]2OC(=O)/C=C/c1ccccc1)[C@H]3O	299856816	CFCWERMAAXCFKA-YGRGDKPVSA-N	636.694	3.403	0	1	KGAF	
Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1[C@@H]1CC(c2ccccc2)=NN1c1ccc(S(N)(=O)=O)cc1	474610068	ZTVVPWQVJFSRNL-QHCPKHFHSA-N	571.084	3.485	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)[C@H](C)O)cc1	586937776	UDEXGDRZHJUMRC-LGGPFLRQSA-N	606.749	3.014	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(Cl)c2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587282522	OHGVQXOOGFXOAQ-OLWZCUMPSA-N	635.847	3.053	0	1	KGAF	
C[C@]1(c2c(Cl)ccc(Br)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291096	NHKOVCYSCAYBOG-TWMXGUFLSA-N	667.864	3.366	0	1	KGAF	
Cc1cc(C)c2c(c1)CC(C)(C)C[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312425	OQWHWAHBFIQVBA-JXCXDWAOSA-N	618.679	3.381	0	1	KGAF	
C[C@@H]1C[C@H](c2ccccc2)C[C@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587314561	ZZLOZMPONLRANV-SEODNYNPSA-N	604.652	3.239	0	1	KGAF	
Cc1ccccc1[C@@]1(c2cccs2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587319632	XHDYDHXIFVVTHL-GYEITWLLSA-N	618.660	3.210	0	1	KGAF	
C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(Oc5cc(O)ccc5C(=O)[C@@H]4c4ccc(F)cc4)C(=O)[C@H]3C(=O)N21	587331738	JZVMTFIVTVZZNM-HIBYNDQESA-N	647.606	3.338	0	1	KGAF	
Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O	587509340	CFVXSJXJPINSIU-ZOSFDMQFSA-N	730.859	3.311	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1	653787738	OVUWEWSYCUHDLK-NKLAVGJLSA-N	529.530	3.332	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(CCCC(=O)O)c1ccc(C)c(C)c1	961951238	OANDNDNXVYPDBZ-DWDWHFOYSA-N	571.674	3.494	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOCC2)NC(c2nc(CC(=O)OC)cs2)=N[C@@H]1c1ccc(F)cc1Br	1772614412	WWVJRMAALORPGL-OAQYLSRUSA-N	581.464	3.001	0	1	KGAF	
O=C(CC12CC3CC(CC(C3)C1)C2)NCCCOCCOCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1857542433	OCEADRRXDVSTSC-BTJSCEBASA-N	608.736	3.036	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@H]2OCCN[C@@H]2c2ccc(C(F)(F)F)cc2)cc1F	1857763723	SOKFLWCZUBZWKW-IAGOWNOFSA-N	522.477	3.124	0	1	KGAF	
C[C@H](CO)N=c1[nH]c(=N[C@H]2CC[C@@H](NC(=O)N[C@@H]3CCCN(C)C3)CC2)c2cc(-c3cccc(F)c3)ccc2[nH]1	1857763790	JXNVIIGGRARSFB-SXPGVMETSA-N	549.695	3.189	0	1	KGAF	
COc1cc(C[C@H](CO)[C@@H](O)C[C@@H](CCc2ccc(O)c(OC3CCCC3)c2)OCO)cc(OC)c1O	2356359891	VAVBKXPBESYJJP-BKULYWANSA-N	520.619	3.306	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@]1(O)[C@@H]1O[C@@]4([C@H](C)CC)O[C@@]15C1=CC(=O)O[C@H](c6ccoc6)[C@]1(C)CC[C@]5(O4)[C@]3(C)[C@H]2[C@H](O)C(=O)OC	2356456576	JTGDLRQPWQUGEM-SUPCGWGMSA-N	698.762	3.161	0	1	KGAF	
COCC(=O)[C@]1(O)CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O[C@@H]5C[C@H](O)[C@@H](O[C@@H]6C[C@H](OC)[C@@H](O[C@@H]7C[C@H](OC)[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C	2356465608	ATFJJJGUMPKSLU-LQCKRWBJSA-N	796.992	3.323	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2CC3=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@]5(CC[C@@H]4[C@]3(C)C[C@@H]2O)[C@H]67)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1	2356560641	YXLVNOKXFPNDMG-KZGABWFLSA-N	778.933	3.232	0	1	KGAF	
CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(OC(=O)C(C)C)CCC(=O)O[C@H]2[C@H]2[C@@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)C=CC(C)(C)[C@H]1OC(C)=O	2356665260	ZSJFAQDKIXULKO-FYIVQEIGSA-N	808.871	3.438	0	1	KGAF	
CC[C@H](O)[C@](C)(O)[C@@H]1OC(=O)N[C@H]([C@H](C)C[C@](C)(O)[C@@H]2O[C@H](Cc3ccc(OC)cc3)O[C@H]([C@H](C)C(=O)OC)[C@H]2C)[C@@H]1C	2356697422	PWBFJVKVLXNVFZ-SLTCXIDVSA-N	609.757	3.205	0	1	KGAF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O[C@@H]6O[C@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)[C@@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356753694	VEBWDEUHONOFKN-UFOZODQPSA-N	658.851	3.444	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](CCSC)NC1=O)C(=O)O	2356862006	UVYPXLQJIYVPPA-ATGFRBFSSA-N	900.178	3.212	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(C(=O)c2ncn(Cc3ccccc3)c2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1	38146067	PFPKJBVAQGATQW-UHFFFAOYSA-N	582.702	3.317	0	3	KGAF	
CCOC(=O)N1CCC(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)CC1	3943682	DUMFAXPMUDPKMH-QNMIOERPSA-N	554.596	3.324	0	1	KGAF	
O=C1CCc2cc(S(=O)(=O)N[C@H](C(=O)N3CCN(C4CCCCC4)CC3)c3ccccc3)ccc2N1	20285172	PALIJJSFOGDBFJ-SANMLTNESA-N	510.660	3.068	0	1	KGAF	
CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21	27107168	KNPFMCSKXDNPIO-UPVQGACJSA-N	514.573	3.133	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@](O)(C3(O)CCCCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	34884895	XUSNZMWIHIUYAB-VLRVBGRWSA-N	512.555	3.259	0	1	KGAF	
CC[C@@H](C1=N[C@H]2CC(=O)O[C@@]2(COc2c(F)c(F)cc(F)c2F)O1)n1cccc(NC(=O)OC)c1=O	34983285	IJABNRAKWMCUGG-OKHZJLECSA-N	513.400	3.054	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(CCN)CC3)n2)CC1	49678326	AUYPTSZHJCUGSJ-SANMLTNESA-N	637.782	3.143	0	1	KGAF	
O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@]2(O)C1)C(F)F	71340269	BTNIZWOEUTVONF-OITMNORJSA-N	543.944	3.105	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2SC)C1	82199519	JDZFHZDWAYDAMD-BJLQDIEVSA-N	506.669	3.329	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNc2ccnc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O	95551517	LZFSZAPEFRELPV-RQLWGDOHSA-N	761.014	3.396	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95849349	AKYRYXHTEYSMKV-RHGYRFJNSA-N	611.739	3.229	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCCc4ccncc4)O[C@H]2CO3)cc1	95893136	KPGMTKVYFCJESC-WSHBGFIESA-N	578.691	3.320	0	1	KGAF	
CCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12	103071714	FBWAHRLAIKZOIW-HOIUCEFNSA-N	579.518	3.002	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCCCN)C(=O)N2	104336842	VVTOWOHIRNQZDI-RJVZZWLCSA-N	637.822	3.415	0	1	KGAF	
CC(C)(C[C@](O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(F)cc1C(N)=O	116341842	OXRSLCFSOLYHEH-OAQYLSRUSA-N	501.502	3.408	0	1	KGAF	
CO[C@@]1(CC[C@@H](C)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	118936830	BDENGJXHUIIQRH-ZPPGUOIUSA-N	608.813	3.435	0	1	KGAF	endogenous,in-man
COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21	139526347	MHKGSTKSSIONSS-UHFFFAOYSA-N	501.586	3.481	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc21	148213183	OUBSZOHIMXUNGU-LLSQANQASA-N	505.909	3.155	0	1	KGAF	
COc1ccc2cc(C(=O)CN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)CC3)c(=O)oc2c1	199859550	ROJIKFZJUQYUBN-UHFFFAOYSA-N	577.565	3.302	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C	210474308	HCCKZIHUNIJRNQ-RAALOAAWSA-N	524.625	3.365	0	1	KGAF	
Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(CCO)c1	225983976	ZZGNSUMQZJSOAK-UHFFFAOYSA-N	502.493	3.319	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C(C)C	299886642	XNEBFGGQFWHURI-GVXSCFBNSA-N	500.684	3.447	0	1	KGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2cnncc2[nH]1)OCc1ccccc1	587226739	XVJTWJZCINTYTO-IZZNHLLZSA-N	577.645	3.234	0	1	KGAF	
Cc1ccc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587311735	VIBPFGUSAFFVDV-NVGCTPTOSA-N	626.658	3.457	0	1	KGAF	
Cc1ccccc1[C@]1(c2cccs2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587319622	XHDYDHXIFVVTHL-CMGOAQFESA-N	618.660	3.210	0	1	KGAF	
COc1ccc(C)cc1-c1nc2sccn2c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320605	FVPMWEOOIBJWSE-OSDXHKOESA-N	688.711	3.330	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC	587732882	KTDBMOGNOVLYFV-SFDCACGMSA-N	535.345	3.370	0	1	KGAF	
CCc1ccc2c(c1)CC[C@]21c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961953419	RJXFXBPRVOMYCR-WAKHXKBOSA-N	511.622	3.130	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C	962043354	JRPCMSHNHGZXJT-ZMZNWNQLSA-N	638.765	3.302	0	1	KGAF	
COc1ccc([C@]2(CNC(=O)CCC(=O)O)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)cc1	963145654	UUAUZFOEGLFADJ-SSEXGKCCSA-N	547.608	3.218	0	1	KGAF	
CN(C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)C1(CO)CC1	1772629698	MJXGTAXGRWJNMP-UHFFFAOYSA-N	545.934	3.083	0	1	KGAF	
O=C(O)[C@@H]1[C@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)cc1	2356363089	GSLQNWOXGXNEOU-NSFIFKHZSA-N	675.731	3.166	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C	2356476760	PFSHVBJLBKINQV-BVQMNGHBSA-N	534.701	3.379	0	1	KGAF	
CO[C@H]1C[C@@H](C)[C@]2(O)O[C@@H]1[C@H](OC)C[C@H](C)CC(C)=C[C@H](C)C(=O)C[C@H](O)[C@H](C)[C@H](C(C)=C[C@@H]1CC[C@H](O)[C@H](O)C1)OC(=O)[C@@H]1CCCCN1C(=O)C2=O	2356621475	CEQHDGFPJKYCDO-YGBIVWEUSA-N	763.966	3.429	0	1	KGAF	
O=C1c2c(O)cc(O)cc2O[C@]12c1c(cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc13)O[C@@]2(O)c1ccc(O)cc1	2356625279	GTOKLWWBRUCQMG-IHLOFXLRSA-N	570.462	3.402	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[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]1O	2356699667	CSWJVXFPTUMTKL-HNUXDRSASA-N	823.030	3.453	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@H]([C@]34CCCC[C@H]3C=Cc3ccccc34)C=C[C@@]21C(=O)O	2356755576	XMODPHXXJFAQBB-VFQCVFADSA-N	819.864	3.218	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCS(=O)(=O)N1CCSCC1	2356761949	OEDRHIPKUUDDGY-KCEUKEJRSA-N	690.885	3.184	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C[C@]2(C)[C@H](CCC(C)=CCO)C(C)=CC[C@H]2C1(C)C	2356780863	GTJRXDLPZOLVKW-YQSKSPFOSA-N	536.706	3.426	0	1	KGAF	
CC(=O)OC(C)(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(O)C[C@H](O)C[C@H](O)[C@@H]4[C@@H]3CC[C@@]12CO	2356797586	ODGFEMSHHBAVMW-FXHABTPGSA-N	510.712	3.039	0	1	KGAF	
CC(=C[C@H]1[C@@H]2[C@@H](C)C[C@@H](O)[C@@H](O)[C@@]2(C)C=C(C)[C@H]1C(C)=CC[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C(=O)O	2356817873	DOARPYCZDZEYSE-ATVXZYRYSA-N	566.776	3.446	0	1	KGAF	
CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCCC1=O	73311055	ARYZWRZHTPHLDM-MHZLTWQESA-N	572.706	3.276	0	3	KGAF	
CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	777819	QDLIPCSXWAJIIK-UIOOFZCWSA-N	561.683	3.131	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	787074	QKQOIEQYRYZKEI-SVBPBHIXSA-N	577.081	3.111	0	1	KGAF	
CC(C)CNC(=O)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C	26837898	VASWCZNNYHXDLS-DQKWKFQLSA-N	687.907	3.091	0	1	KGAF	
COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)CCCCCC(=O)O	28110699	YHLAHGPVOLXUFD-HQGMYGGFSA-N	656.685	3.044	0	1	KGAF	
O=C(c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1)N1CCC1	28870380	XMKPWAJOBWNRGY-UHFFFAOYSA-N	516.642	3.417	0	1	KGAF	
COC(=O)c1ccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(C(=O)OC)cc3)S2(=O)=O)cc1	29412636	JBZIZENFALHCSQ-KMKAFXEASA-N	690.771	3.439	0	1	KGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)C[C@@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)CC1	36187827	QJZONTFPLHEGKF-QKVJFSOCSA-N	522.690	3.058	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1	82166569	UGXVPGKACSDZJV-IZZNHLLZSA-N	506.647	3.008	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1	95854524	WYPGSQIBOYUSAK-BKSPAHHJSA-N	551.648	3.154	0	1	KGAF	
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95855995	WFLFJSWGMBRYGM-USTRSKKPSA-N	566.721	3.107	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(=O)c2ccccn2)CC1	95865910	POTLUAOLMWMTHH-RUZDIDTESA-N	525.609	3.340	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621348	ZVBONAVBBXXSSJ-IZLXSDGUSA-N	605.688	3.484	0	1	KGAF	
O=C(c1nn(-c2ccc(CN3CCCCC3)cc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112939963	YTYDCEPEGBYJIP-UHFFFAOYSA-N	506.628	3.285	0	1	KGAF	
COn1c(N[C@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)OCCO3)CC2	113829253	KPRNHGCGHVUBMU-OAHLLOKOSA-N	530.503	3.463	0	1	KGAF	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O	150567219	LTKGSCNZLUASHU-SOBJHFRFSA-N	691.812	3.205	0	1	KGAF	
CC(C)C[C@H]1NC(=O)[C@H](Cc2cn([C@]34C[C@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc23)NC1=O	164151194	XGDLDPOMNWGMAL-OHSSISEWSA-N	630.749	3.050	0	1	KGAF	
CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O	169356302	RNGBIRVCMGFLJR-ZCMXQWIRSA-N	542.673	3.246	0	1	KGAF	
Nc1nc(O)c2ncn([C@H]3C=C[C@@H](OC[P@](=O)(O)O[P@](=O)(O)C(Br)(Br)[P@](=O)(O)O[P@](=O)(O)CO[C@H]4C=C[C@H](n5cnc6c(O)nc(N)nc65)C4)C3)c2n1	194922204	XSBMBLMLBMCCAC-XDQVBPFNSA-N	952.237	3.105	0	1	KGAF	
COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[nH]c2ccccc12	195517029	QEFOUADVBQEZMG-KKHMBZQCSA-N	706.701	3.476	0	1	KGAF	
CS(=O)(=O)C1(c2nc(-c3cc(C(F)(F)F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1	218304578	SFHUZUBYPOOIRT-HNNXBMFYSA-N	538.548	3.292	0	1	KGAF	
CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2c1[C@H](C)CN2	221671147	XPYMQDYHMXEKFH-MRXNPFEDSA-N	525.635	3.246	0	1	KGAF	
C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3cnn(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c3)ncc2Cl)c1	473099099	GEFQQWLDJYHNNX-OLWNVYNHSA-N	771.345	3.120	0	1	KGAF	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c1	586937124	WCHXIUDWQABUDY-UHFFFAOYSA-N	515.389	3.335	0	1	KGAF	
CCOC(=O)Cc1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1	586943706	FTPPOOYJTZJGSP-UHFFFAOYSA-N	519.023	3.280	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204784	LMVQXMVBUBCZIU-HMFCALDFSA-N	601.586	3.345	0	1	KGAF	
Cc1cc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2cc1F	587231247	OJFGJRDJPQSWGM-UHFFFAOYSA-N	645.766	3.210	0	1	KGAF	
C[C@]1(c2cccc(-c3ccc(F)c(C(=O)O)c3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289927	HMBKWHZAORSZAA-KQIFFABSSA-N	674.630	3.316	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(F)ccc(Br)c2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289949	RQJOFJWFBRNPGS-AHFXPXAFSA-N	653.837	3.192	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2nc4ccccc4n2Cc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587299319	QUBLKIVXRCKABR-DPCMOAADSA-N	652.656	3.035	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OCc4cnc(Cl)s4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318623	IWKSTJIZLQMCKD-QYTFUOJBSA-N	670.092	3.326	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(-c4ccsc4)cs2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587320041	YBERYRJPGILONE-PZXWAXCLSA-N	610.662	3.427	0	1	KGAF	
O=C1Oc2ccccc2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@H]1[C@@H]1CCCc2ccccc21	587320756	PWWBKEITYFEVRP-KXWWRCOVSA-N	708.716	3.447	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cccc(N[C@H]3[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@@]3(O)COC(=O)c3c(C)cccc3O)c1)CC2=O	587472187	YOWVOCAPRPIRDX-MAQQAECVSA-N	734.847	3.091	0	1	KGAF	
CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@H](C)Cc2ccc(F)c(Br)c21	587843649	JLYRHCFLJPWEGN-DMZKTXOQSA-N	525.396	3.116	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O)[C@H](C)CC	957950691	IALWZHJCXKDKKG-BGYYBRAMSA-N	887.048	3.061	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O	1772598645	RSQJTUXVARAUPH-IVXKPYGTSA-N	958.222	3.433	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cncnc1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F	1857562255	DFKSWVKYZQQDRC-HJOGWXRNSA-N	697.061	3.352	0	1	KGAF	
COc1ccc(C[C@H](NC(=O)c2ccccn2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1	1857588856	VXJDVFYDHVODMT-QHCPKHFHSA-N	510.616	3.147	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](O)[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)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O	2356350077	UMIWHEZVNWCFDU-VCJINXQRSA-N	620.824	3.420	0	1	KGAF	
CC=C(C)[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)OC(=O)C(C)=CC[C@@H](O)[C@H]1C	2356379858	JUJXAYASADIXIM-GBIGHHMQSA-N	826.045	3.238	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)CO[C@H]3[C@H]2[C@@]1(C)[C@@H](CC(=O)OC)[C@@]1(C)C2=C(C)[C@@H](C4=C[C@H](O)OC4=O)C[C@H]2O[C@@H]31	2356393282	FVEVYGNIVRCALL-MXUYXITQSA-N	628.715	3.332	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)C[C@H](O)[C@@]43O)C2)O[C@H](C)[C@@H]1O	2356467330	MKAWBADWUNBVAW-CNEPQMKFSA-N	534.690	3.110	0	1	KGAF	
C[C@@H]1O[C@H](O)[C@H](O)[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)O)OC[C@H](O)[C@H]2O)[C@H]1O	2356531044	YDIVEUDWEUCRME-GROCDMTKSA-N	736.940	3.274	0	1	KGAF	
C[C@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]45O)[C@@]3(C)CC2)C[C@H](O)[C@H]1O	2356553424	YZECCSRQFFQASP-RMKFYIRISA-N	502.648	3.405	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)[C@H](CCO)Oc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@@H](O)[C@@H]2CCO)cc(OC)c1O	2356821743	GEHCZTGAAJGTSA-IPGPLJGQSA-N	671.832	3.155	0	1	KGAF	
CCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@H]2C3=CCNC(N)=C3C=C[C@@]2(CO)Cc2ccc[nH]2)c1	2356850713	PSQCLCDHZUTLIA-NTYMQTJESA-N	621.775	3.314	0	1	KGAF	
C[C@H](CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356870845	XVGGCTBKQGRTJH-VYACNZPCSA-N	549.753	3.411	0	1	KGAF	
CC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1	13808596	QZMJEOQZFQZTCS-SFHVURJKSA-N	502.564	3.115	0	1	KGAF	
CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1	26280192	YCKRBYBOMGAOET-DEOSSOPVSA-N	560.626	3.326	0	1	KGAF	
COc1cccc([C@H]2O[C@H](CC(=O)N[C@H](C)C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC	27523280	JCHYHJUTOPKYNB-YCASGBEESA-N	549.020	3.176	0	1	KGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@H](C(=O)O)c1ccccc1	28020047	QHBUUVXOSDZZGA-CQJMVLFOSA-N	672.726	3.401	0	1	KGAF	
O=C(/C=C/c1ccccc1Cl)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1	28653153	RBFBITIQNQMDPY-FKIZTMCRSA-N	510.957	3.458	0	1	KGAF	
COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)[C@H](C)N)CC2)c(OC)c1	28705712	LJFIXBGRRGJNAO-LEWJYISDSA-N	617.682	3.480	0	1	KGAF	
Cc1c(Cl)nc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1	29489178	ASSOJPJBNSNTEH-IBGZPJMESA-N	528.972	3.042	0	1	KGAF	
CCN1C(=O)N(C[C@@H](O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O	40422674	BBFXZBCUCLIVQU-SANMLTNESA-N	528.653	3.406	0	1	KGAF	
CN1C[C@@H](NC(=O)Nc2cccc(-c3nnnn3C)c2)[C@H](CN(CCCc2ccc(F)cc2)C2CC2)OC1=O	44405206	QPLIYSHBLNDLCU-RPWUZVMVSA-N	536.612	3.054	0	1	KGAF	
CC(=O)c1ccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC2=O)cc1	49780074	AIOQZNXKOQUMQK-QXIHQKPUSA-N	651.738	3.378	0	1	KGAF	
CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@@H](C)OC(C)=O	49865008	TWIQTHYWEQZMKC-PLEIVAAKSA-N	745.959	3.115	0	1	KGAF	
Nc1cccc(CN2C(O)N(Cc3cccc(N)c3)[C@@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2Cc2ccccc2)c1	53683492	XGWVVCFTECTRQS-YDPTYEFTSA-N	538.692	3.389	0	1	KGAF	in-vivo
CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN	82237130	NAMZNEYTFAXQQC-DFZDUAMZSA-N	543.753	3.229	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95837753	ZCWKABOOQHCRBT-PMAPCBKXSA-N	611.739	3.229	0	1	KGAF	
COc1cc(CN2CC3(CN(C(=O)NC(C)C)C3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc(OC)c1	95867444	UUEBGZRXCPGCCF-RUZDIDTESA-N	522.646	3.425	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21	95868965	FYLMQDQQQYNKRK-LLZJGCNPSA-N	520.630	3.340	0	1	KGAF	
CC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)C3=C[C@H](O)[C@]12C	95918814	LLGNEUSXABUCAV-YTOKZNHUSA-N	506.724	3.335	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ncc(-c3cccnc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	96142900	BFKBFXHIZWPEIZ-CKKQHLIESA-N	722.765	3.122	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)CSC(=S)c4ccccc4)C3)nc(NC[C@@H](C)O)c2cc1OC	105131228	RIMJZZULBKOYPF-AEFFLSMTSA-N	541.699	3.244	0	1	KGAF	
O=C1NC(=O)/C(=C/c2cnn3c(Nc4cccc(C(=O)N5CCNCC5)c4)cc(Nc4cccc(Cl)c4)nc23)N1	117574513	ZYWPLQQZSRAHDW-MTJSOVHGSA-N	558.002	3.096	0	1	KGAF	
Oc1ccc([C@@H]2Oc3c(c(O)cc4c3[C@H]3c5c(O)cc(O)cc5O[C@@](c5ccc(O)cc5)(O4)[C@H]3O)C[C@@H]2O)cc1	136693003	LQRHGTVFFPMWCG-NOKJAYNGSA-N	544.512	3.382	0	1	KGAF	endogenous,in-man
CC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F	147745669	LWXOLPDIDYBJQJ-GOSISDBHSA-N	511.526	3.161	0	1	KGAF	
CCN(CC)c1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O	169325564	XAJABQAJNNYQKE-NVQRDWNXSA-N	527.927	3.251	0	1	KGAF	
CN(CC1=Nc2c(N)nc(N)nc2N(Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	169337764	DOUGGQRTFUJRNA-FQEVSTJZSA-N	615.478	3.225	0	1	KGAF	
CC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)Nc1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1	169710353	OJUJYXWCBXSXGY-UHFFFAOYSA-N	513.657	3.443	0	1	KGAF	
Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)NC4CCC(O)CC4)cn3)[C@H](C)C2)c1C	201145882	UUDQOJNCBUZMKM-NNAHLOSHSA-N	515.662	3.223	0	1	KGAF	
O=c1ccc(-c2cccc(C(F)(F)F)c2)nn1C[C@@H]1CN(c2ncc(-c3cnn(C4CCNCC4)c3)cn2)CCO1	205706267	BTGRTFFNHLVSJR-DEOSSOPVSA-N	566.588	3.413	0	1	KGAF	
COCCN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21	220173519	MQPZDWFLEKAFOY-UHFFFAOYSA-N	505.535	3.340	0	1	KGAF	
CC(C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H]([C@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C	238767182	YCOHIMQJGPGODE-QORMHQHQSA-N	584.717	3.067	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)NC(=O)OC(C)(C)C)cc1	586933355	MFZAFUUNMCKBMK-QFIPXVFZSA-N	612.801	3.342	0	1	KGAF	
Cc1ccc(-n2cccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cl	587286846	UVNAABSMOUVXLC-NSBDNBHFSA-N	636.053	3.390	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294526	OGHKOTBPNHHJQM-MKQOZEECSA-N	634.584	3.118	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@@H](c4ccccc4)Nc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308213	LGUAHDBDDSHNOQ-KDQOOMKDSA-N	639.657	3.348	0	1	KGAF	
CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608155	PJTDECHWDPYCAA-ZEQKJWHPSA-N	511.552	3.453	0	1	KGAF	
CCN(CC)CCNC(=O)c1ccc(/C=C2\CCn3c2nc2cc(N4CCN(C)CC4)c(F)cc2c3=O)cc1	1772608777	FPWSEQCPDUXZED-PTGBLXJZSA-N	532.664	3.303	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)NC(C)(C)C)N(C)C	1857653203	UGOZLUFCDZLRKG-HHDOORCASA-N	538.774	3.427	0	1	KGAF	
O=C(CCSC(=S)N1CCN(c2ncccn2)CC1)Nc1cccc(NC(=O)c2ccccn2)c1	1857667871	POYYGIOGGLISGY-UHFFFAOYSA-N	507.645	3.293	0	1	KGAF	
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)c4cccc(CN(C)C)c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	1857769905	VWDCGCJBTWBXJT-FTCBEXCOSA-N	864.986	3.321	0	1	KGAF	
COc1c(O)cc2c(OC(=O)CO)c1C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@H](OC(=N)O)[C@H](OC)C=CC=C(C)C(=O)N2	2356395917	XGKOWRWJWKRQHX-GDUBMBRFSA-N	620.696	3.173	0	1	KGAF	
CC(C)=CC=CC(C)=C[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@@H]4OC[C@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	2356453477	ZRFQWRYKFYQOTM-YSUUEOCZSA-N	748.951	3.306	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)C6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	2356509809	BMWPBKOFJSHJAW-QWCGRLBOSA-N	778.977	3.090	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@@H]2CO[C@H](OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H](OC(C)=O)[C@@H]2OC(C)=O)OC[C@H](O)[C@H]1O	2356587385	JDZUTRNFTHMPMQ-OPHSNJGWSA-N	612.713	3.037	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]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]2C1	2356588992	ONQHDYRCCNFVTD-LMMUTREMSA-N	664.833	3.093	0	1	KGAF	
CCCCCc1cc(O)cc(OC(=O)c2c(CCCCC)cc(O)cc2O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356617423	CDVSTZXXDMGJKX-ZRJUGLEFSA-N	562.612	3.053	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)N2CCC[C@@H]2[C@@H]2O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N21	2356721456	FJJIUHUJGHRNDZ-RBCHPYNFSA-N	559.711	3.110	0	1	KGAF	
COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H]2C[C@@H](O)CCC[C@H](CCO)C2)OC(C)=O)c(C2=C[C](N)NC=C2)cc1O	2356839135	BOGNJCMENFRQPV-USOHRUNRSA-N	573.707	3.475	0	1	KGAF	
COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	4356572	AKOXEFZVSOFHFF-RUZDIDTESA-N	522.646	3.281	0	1	KGAF	
CC(C)C[C@H](NC(=O)Cn1c(-c2ccccc2)nc2ccccc21)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O	13819765	ZHFVXQBSNWUZIZ-OALUTQOASA-N	514.529	3.028	0	1	KGAF	
CN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)C2CCCCC2)c1)S(C)(=O)=O	14960400	JVMKYZPYHJJVGU-RRPNLBNLSA-N	541.714	3.299	0	1	KGAF	
CN(C)c1ncc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@H]2CCOC2)nc1Cl	26382023	BIHYGUVPMSZAHD-ULAXQUARSA-N	712.336	3.215	0	1	KGAF	
Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc(CCC(=O)O)[n+]1CCO	27881363	KFRIHVNXKALLPP-ZEQKJWHPSA-O	673.642	3.222	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(Cn3cncn3)CCCCC2)CC1)[C@H]1Cc2ccccc2CN1	28379714	UADIYHHRKSUFNM-FQLXRVMXSA-N	590.172	3.221	0	1	KGAF	
CO[C@]1(C)c2ccoc2C[C@H]2[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C	40866467	CJTOTGKHOAAHOA-HZAFHUMQSA-N	506.592	3.296	0	1	KGAF	
CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)c2cccc(S(N)(=O)=O)c2)CC[C@]1(O)c1ccc(Cl)cc1	68121026	WMKFYIVKCBIIBN-VRUMLPLGSA-N	534.078	3.032	0	1	KGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCN(C)C)co2)cc1	82071204	QBPKGXQSVQXSBK-HSZRJFAPSA-N	534.679	3.331	0	1	KGAF	
CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC	82235237	WVQPWYJQWLGLKQ-HUVFLSCGSA-N	518.724	3.236	0	1	KGAF	
C=CO[C@]1(C)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O	95547919	UZNFCBLYTIIHQL-WNXQIHLLSA-N	775.034	3.069	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O	95775632	ZCYJFEXSTRECPH-CDLOMYRSSA-N	656.806	3.184	0	1	KGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)c1	95818474	VQOVQMNTMZBCNF-UNVFRBQDSA-N	539.654	3.298	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95848649	XAGUIJCYFDBWOM-DYLHXGEVSA-N	595.162	3.161	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)CCCN(C)C)cc2CC1=O	95854429	IJRODGNDQARYQX-VHSZZVNMSA-N	553.704	3.280	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95860066	AFFDOWPWANEFDA-RZIGYZOXSA-N	601.747	3.337	0	1	KGAF	
COc1cc(CN2CC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1	95867722	WRIHVNPRMJNQFY-MHZLTWQESA-N	609.749	3.209	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(SCC)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1	102825526	VFQYILQWSZXBGG-RNDRUUIJSA-N	598.594	3.252	0	1	KGAF	
CCOCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	103573610	GMTAZIDCGCRSHZ-GMQKQUAPSA-N	525.646	3.050	0	1	KGAF	
CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCCN1CCN(C)CC1	104266376	FIOLPAHLYINNSY-BJKOFHAPSA-N	504.672	3.480	0	1	KGAF	
CC(C)c1ccc(C[C@@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2CCCCN)cc1	104330568	QZUJJMHENUBGKJ-HGLPBTONSA-N	577.770	3.398	0	1	KGAF	
COC(=O)C[C@](O)(CCCC(C)C)C(=O)O[C@H]1[C@H]2c3cc4c(cc3[C@@H]3CN5CCC[C@]25C[C@@]1(OC)O3)OCO4	138554672	WXQVCWHWXIYHMQ-CHPWCVDFSA-N	545.629	3.197	0	1	KGAF	
C[C@@H]1CN(c2scnc2-c2nc3cc(S(C)(=O)=O)ccc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21	143829130	DZRDPTHXMBOABV-MRXNPFEDSA-N	535.655	3.177	0	1	KGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2cccc(S(N)(=O)=O)c2)n2c1COCC2)c1ccccc1	146124628	DRIXQDSYPNJRSY-VGOFRKELSA-N	510.616	3.038	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OC[C@@H]4CC(=O)N(c5cccc(F)c5)C4)nc3)nc2n(CCC)c1=O	149147974	VESWEOVBAAYQLB-QGZVFWFLSA-N	520.565	3.339	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2ncccc2C(F)(F)F)C1	150108385	ODVIWSKVDMGKBV-FJDDJUKFSA-N	508.585	3.232	0	1	KGAF	
O=C(NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)NN1CCOCC1	150555497	XPHGAFFNQRJBJN-RTQNRMGYSA-N	887.535	3.238	0	1	KGAF	
COc1ccc(Cn2c(=O)n(C)c3cnc4ccc(-c5cnc(OC)c(NS(C)(=O)=O)c5)cc4c32)cc1	217114926	KABBATBNPHTWDK-UHFFFAOYSA-N	519.583	3.387	0	1	KGAF	
COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCC(=O)N2C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CC1	253991582	OZSPQIYMNXAPKP-UCKMRUJXSA-N	510.679	3.058	0	1	KGAF	
NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccc(Oc3ncccn3)cc2)C(=O)Nc2cccc(C(=O)O)c2)CC1	261091675	DPPAJPSBFDNXML-SKPFHBQLSA-N	517.586	3.398	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1OC	299877911	IBTHDHONGGKTLP-KMIAMYMQSA-N	538.641	3.332	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	299882420	PRXNHPVTFNYUDH-WYMJOSIYSA-N	610.708	3.233	0	1	KGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)cc(C(=O)O)c3[nH]2)C(C)C)cc1	586932119	ATNXTKLXNCWZSH-GOSISDBHSA-N	523.409	3.335	0	1	KGAF	
CC1(C)C[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cc(Br)ccc21	587284423	YIZQBFZCPNTXIM-WSWROVAQSA-N	655.494	3.235	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(F)cc(OCc4ccccc4)cc2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290979	ZBBYXPHUUYVSOB-SEECOPSQSA-N	664.610	3.494	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2-c2ccc(F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587295545	ZIRLFYNAIKBBJZ-HJSWHDQHSA-N	616.594	3.443	0	1	KGAF	
COCCOCCOCCOCCC(=O)Oc1c(C)cc([C@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1C	961950134	LQEZTPFEUORIPM-IUKTVIPNSA-N	719.832	3.076	0	1	KGAF	
CCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@]12N[C@H](C(=O)C(F)(F)F)Cc1ccccc12	962766756	PBXPYTKYMUFUKE-AWRGLXIESA-N	524.561	3.110	0	1	KGAF	
CN(C)CC(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1	1772605957	JTIAUZNVPHEKHJ-UHFFFAOYSA-N	503.897	3.231	0	1	KGAF	
CC(C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(Cc3ccccc3C2)NC1=O	1772623156	TVYQXNGBURBTGW-APIASAIPSA-N	580.729	3.204	0	1	KGAF	
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1	1857544658	KSKFIMPGQOTLKR-HRSOTDIYSA-N	810.997	3.487	0	1	KGAF	
COc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(OC)c(NC(=O)Cc3nnc(O)c4ccccc34)c1)CC2	1857551038	ODXGXDHPNOULMG-UHFFFAOYSA-N	548.621	3.323	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356640250	UGXWWFQLBWKALP-CRNKYVSFSA-N	557.695	3.321	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](OC(=O)C[C@@H](N)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	2356741885	YNAFMBLTFSPCAE-LATBBHRPSA-N	733.811	3.294	0	1	KGAF	
CC[C@H](CO)CC[C@H](C[C@H](CCc1cc(OC)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)OC(C)=O	2356810340	OPCRVFFACPREKW-PMOQBDJRSA-N	503.616	3.334	0	1	KGAF	
CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1CCc1ccccc1	199203267	PZHRYRJOQVAIND-SVBPBHIXSA-N	532.685	3.012	0	3	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2	758319	BQFRTDOWSMVZAY-SHQCIBLASA-N	537.657	3.449	0	1	KGAF	
CNC(=O)OCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2	3993433	NFFMUNKAWMKTHJ-UGSBDYSCSA-N	691.800	3.028	0	1	KGAF	
CC(C)c1c(C(=O)N(C)Cc2ccccc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O	14967855	ZWAXQNCNRHKSOI-YADHBBJMSA-N	513.566	3.372	0	1	KGAF	
CC[C@@H](C)/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O	25997252	LULBOWHKBZHNPL-IOHQLOAVSA-N	505.358	3.223	0	1	KGAF	
COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC[C@@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1O	27563020	QYEKPILGAVXHQH-HXUWFJFHSA-N	621.620	3.273	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1	27900731	IRVGSOYIZUFASQ-ZXUQFUFLSA-N	698.902	3.364	0	1	KGAF	
COCCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1Cl	29040923	FEPRJDAIWVLTCT-UHFFFAOYSA-N	512.014	3.214	0	1	KGAF	
COc1cc(OCC(=O)N2CCC(c3ccccc3)CC2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C	29057510	MNDCBRIJPYVFFL-UHFFFAOYSA-N	502.571	3.026	0	1	KGAF	
O=C(O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)C[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O	49678226	SDPFSJWDGGXDLZ-UGIQSDBZSA-N	629.758	3.227	0	1	KGAF	
CCN(CCCc1ccc(F)cc1)C[C@H]1OC(=O)N(C)C[C@@]1(C)NC(=O)Nc1cccc(-c2nnnn2C)c1	58536277	JPDQWWXKNYFGDS-YIXXDRMTSA-N	538.628	3.302	0	1	KGAF	
COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)c([C@@H](CO)[C@@H](O)c3ccc(O)c(OC)c3)c2)ccc1O	60064104	GYDLBAQBIIVPGM-MWNMUAJNSA-N	554.592	3.213	0	1	KGAF	biogenic,in-vitro
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCC[C@@H]3N(Cc3ccc(F)c(Cl)c3)C1=O)N2	70622168	TVJFHOCUQOABGG-KDOFPFPSSA-N	569.036	3.387	0	1	KGAF	
COc1ccc(CCCC(=O)N2CCN(c3nc(NC[C@@H](C)O)c4cc(OC)c(OC)cc4n3)CC2)cc1	82118391	JAEAFXZMQKNDQJ-LJQANCHMSA-N	523.634	3.120	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	82220835	SAAUJEGEAKWPEZ-QXWFJRNPSA-N	505.571	3.179	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809607	WYELLDIHFVYNAJ-DOBRQBTGSA-N	686.854	3.463	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95846600	FQYQBMSUJNJETQ-KHCICDEESA-N	532.601	3.113	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O	95853782	VPWIZKHQYUSQSD-HNPLUWAHSA-N	546.624	3.415	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H]([C@@H](Cc1ccccc1)C[C@H]2C)[C@@]31CN(C(=N)NC)C=C[C@@H]1CNC	103524716	ZCLYZVBOVHZNKP-QDYMIFIDSA-N	536.717	3.249	0	1	KGAF	biogenic,in-vitro
Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c3ccc3c4CN(S(C)(=O)=O)CC3)=C(O)[C@@H]2C(C)(C)C)ccc1F	103544313	YRWZNTIWOPXYQZ-RUZDIDTESA-N	575.684	3.212	0	1	KGAF	in-vivo
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)OCCOCCN2CCNCC2)cs1	104952052	RTMRBIFFRPDKOR-UHFFFAOYSA-N	539.658	3.278	0	1	KGAF	
O=S(=O)(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1cccc(C(F)(F)F)c1	117047731	BIMMDPQOWILGSD-UHFFFAOYSA-N	517.493	3.480	0	1	KGAF	
Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1ccccc1NS(C)(=O)=O	142868756	RHMIKZRFWWOKJA-UHFFFAOYSA-N	581.724	3.489	0	1	KGAF	
CC(C)[C@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc([C@@H](C)O)c(C(F)(F)F)n1	147825212	WAZXSGZGKNWHSO-XIKOKIGWSA-N	513.542	3.012	0	1	KGAF	
CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O	169361126	NAFRLZBEICCREC-YMFLSRDSSA-N	657.890	3.067	0	1	KGAF	
CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	195361517	FEGXOTHIJLNQEW-MHUMGWPVSA-N	552.716	3.211	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2ccc(OC)cc2)C(=O)N[C@@H](Cc2ccccn2)C(=O)NCc2ccc(CN)cc2)cc1	206146873	KGASRYBCGZUNAS-ZWXJPIIXSA-N	609.727	3.333	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccc(F)cc3C2=O)CN1	207682505	ROXCMZCRKWPGCG-HOYKHHGWSA-N	578.639	3.427	0	1	KGAF	
NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C[C@H]2CCCN2)CC1	218690416	GGCRTRINBCFKEU-MRXNPFEDSA-N	532.546	3.315	0	1	KGAF	
C=C(NC(=O)c1ccc2c(n1)-c1nc(oc1C)[C@H](C)NC(=O)c1csc(n1)[C@@H](C)NC(=O)c1nc(oc1C)CNC(=O)[C@@H](C(C)C)NC(=O)c1csc-2n1)C(N)=O	238749206	OUTWOIXDJMCBPB-VMPBMTGNSA-N	815.895	3.016	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	255219306	IDZOCBLGABRNMI-FRTSCLNZSA-N	702.890	3.299	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C[C@]3(CO3)[C@@]3([C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]4C[C@H]5C=CO[C@H]5O4)[C@@H]13)[C@@H](OC(C)=O)O2	255261548	QSTDMNRGSLDDJV-ZWDVYROGSA-N	546.613	3.181	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2nc(Cl)c[nH]c-2n1	587180012	DBRHBTQFDCZWAP-MRVPVSSYSA-N	541.518	3.115	0	1	KGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(C(=O)OC)cc(Br)c3[nH]2)c1	587232064	SIFMTRYGJXOABG-UHFFFAOYSA-N	503.353	3.060	0	1	KGAF	
CCCOc1c(OC)cc(Cl)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287162	VWNDLBHRKSTQFI-JQTTXTNUSA-N	645.057	3.088	0	1	KGAF	
CC(C)(C)c1nc2c(Br)ncc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2o1	587287535	UVMHHPMCNNAIHV-VUGSMSPWSA-N	699.507	3.233	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(Br)cc2)(C2CCN(C(=O)C(F)(F)F)CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289610	FSDOEIIAZPTMSK-WNQMYGIUSA-N	780.543	3.355	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2([C@@H]4O[C@@H]4C(=O)[C@H]4[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C2(Cl)Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289737	GUYLEXDHZFTHNQ-RFOBYTTNSA-N	813.250	3.063	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2ccccc2)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587309282	CDQIFGABVOAJTD-ZWQRWEADSA-N	612.631	3.034	0	1	KGAF	
CCN(CC)c1ccc(-c2nn(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)c3ccccc23)c(O)c1	587667524	NMXWXUYOVZILBK-UHFFFAOYSA-N	507.572	3.343	0	1	KGAF	
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CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@@]4(C)[C@@H]5[C@H]6C[C@H](C(C)C)[C@]5(CC[C@]4(C)[C@@H]3[C@H](O)C[C@H]2C(C)(C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO6	2356455282	NCVHJBCXBZFWRS-MUHPSSGHSA-N	676.888	3.350	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)C[C@H](O)[C@@]43O)C2)O[C@@H](C)[C@@H]1O	2356467331	MKAWBADWUNBVAW-CPZGRVPQSA-N	534.690	3.110	0	1	KGAF	
CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@H]1[C@@H]3OC(=O)c1ccc(OC)cc1)[C@@]13[C@@H]4[C@H]2[C@@H](OC)[C@@H]1[C@](COC)(CN4CC)[C@@H](O)C[C@H]3OC	2356537077	XKMWQDYDSIXWDE-WDIZUQRKSA-N	629.791	3.044	0	1	KGAF	
N=C(N)N[C@]1(C[C@H](CO)CCO)Oc2ccc(cc2)CC[C@H](S(=O)(=O)O)[C@@H](C=C[C@@H](O)c2ccc(O)cc2)Cc2ccc1cc2	2356870217	XONBOHFPNFUPMS-SSNXHGQZSA-N	639.771	3.139	0	1	KGAF	
C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCCCC1	61946996	IJVIKOLARBEGHI-DWJZLWSHSA-N	530.673	3.210	0	3	KGAF	
CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O	66166651	CFKXLZMHZOCZAV-UYECAPCLSA-N	558.716	3.485	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2	755880	MKSMUPYGBMXUHK-VMPREFPWSA-N	570.690	3.074	0	1	KGAF	
O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1Cc1ccc(O)cc1	787361	SSPGTTRMHDUOIQ-KAYWLYCHSA-N	569.102	3.449	0	1	KGAF	
O=C(NC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1	26148698	QOVZWOLNSYSRRS-MWPIOKRJSA-N	710.575	3.353	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(=O)(=O)c3cccs3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	26399935	CRODTULWSDIFMV-RNAPXVLBSA-N	545.591	3.154	0	1	KGAF	
CC(C)CCNC(=O)C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O	29388543	ULVLEUQKCBMGRB-PXDATVDWSA-N	559.560	3.327	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3ccc(-c4ccc(=O)[nH]n4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC	29570364	OTTVHKKGMZTQQL-LEWJYISDSA-N	513.554	3.222	0	1	KGAF	
C[C@H]1CN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(I)cc43)cc2)C[C@@H](C)N1	40937662	ZIVLFDMMNBLLLE-XVWIAEIPSA-N	502.356	3.201	0	1	KGAF	
Clc1ccc2c(NCCNc3nc(NCCN4CCOCC4)nc(N4CCCCC4)n3)ccnc2c1	45386324	SWTAHUAKOQRFDL-UHFFFAOYSA-N	512.062	3.332	0	1	KGAF	
CCOc1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1	49720573	OMVIYEGFPJBUMA-IMCYRGBISA-N	657.856	3.266	0	1	KGAF	
O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cc2cc(F)ccc2[nH]1	64503844	JDLUSVQXUAJZDS-UHFFFAOYSA-N	514.399	3.228	0	1	KGAF	
NCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O	66252104	DBNMEXIIMCKJLF-UHFFFAOYSA-N	503.647	3.048	0	1	KGAF	
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(C(=O)N3CCOCC3)cc(N3CCOCC3)c2)n1	71315947	GDSMXJSCOHGIGX-UHFFFAOYSA-N	518.618	3.098	0	1	KGAF	
CCNC(=O)Nc1sc2nccnc2c1C(=O)N1CCC(N2CCC[C@]3(C2)CC(C)(C)OC3=O)CC1	84758445	DMAOKINPKSSOBB-RUZDIDTESA-N	514.652	3.245	0	1	KGAF	
COC(=O)[C@H](CCCCNC(=O)C(F)(F)C(=O)[C@H](NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(C)C)NC(C)=O	95557990	PVPQMOWDDLHFHJ-IGOOQNSHSA-N	785.886	3.243	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)CC1CCCCC1	95601622	QUBNYOYZPRCGDK-DFIYOIEZSA-N	509.651	3.461	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2	95709398	OLXAFIGJOPTJGQ-DGUDUIIESA-N	553.637	3.018	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95754873	ALGTYRAGJZQKOC-PFPZSTESSA-N	552.697	3.163	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95818921	LONDANACKWROGN-SBZVUBOMSA-N	615.774	3.266	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O	95822799	JQTAMOVETDCWGS-NKQBKRSGSA-N	589.649	3.376	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)NC3CCCCC3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95833484	OEGNUPQTXRKXRQ-SELNLUPBSA-N	517.671	3.411	0	1	KGAF	
COc1cccc(NC(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1	95893246	VRPVHEJOGHTQDQ-NOOIUNMQSA-N	537.613	3.470	0	1	KGAF	
CN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	100552988	UVGGPIRYERVAFM-DCYXXNAWSA-N	535.472	3.093	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)N[C@H]2CCCCNC2=O)cs1	104949956	JTLKPVFRNJZBGU-FQEVSTJZSA-N	564.668	3.057	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc(OC)c5ccccc5n4)C3)nc(NCCCN3CCOCC3)c2cc1OC	105128613	LCGCTEFWMRFOFE-OAQYLSRUSA-N	601.708	3.347	0	1	KGAF	
N#CCC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3cnc(C(F)(F)F)cn3)CC2)C1	118805810	BANIJNZRBRRNLK-UHFFFAOYSA-N	535.534	3.465	0	1	KGAF	
CC(C)n1nnc2cc(C(=O)N3CCCN(C(=O)c4cc(Cc5n[nH]c(=O)c6c5NCCC6)ccc4F)CC3)ccc21	140532653	RSNZMLOELWMXHP-UHFFFAOYSA-N	572.645	3.172	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150552012	JLEIRHCPAYNNLA-RZQJJTSFSA-N	874.097	3.430	0	1	KGAF	
O=C(NC[C@@H]1C[C@@H]2C=C[C@@H]1C2)NS(=O)(=O)N1CCC(CCNC(=O)c2cc(Cl)cc3cccnc23)CC1	169329077	YZRDXDQPSYRGMT-SBHAEUEKSA-N	546.093	3.476	0	1	KGAF	
C[C@H](O)CNc1nc(N(C)Cc2ccccc2)c2nc(NC[C@H](C)O)nc(N(C)Cc3ccccc3)c2n1	169346658	ZWCVXBBGEHWYGL-PMACEKPBSA-N	516.650	3.278	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(C(F)(F)F)c2)[C@H](N)CC3)c1	199978414	XKYMEOJCQGGMAS-FGZHOGPDSA-N	508.566	3.396	0	1	KGAF	
CO[C@H]1[C@H](O)CO[C@@H](O[C@H]2C[C@H]3C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@@H]4O[C@@H](C[C@H](O[C@@H]5OC[C@@H](OC)[C@H](OC)[C@H]5OC)[C@H]4C)C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@H](O3)[C@@H]2C)[C@@H]1OC	253669840	VZJHKECEUCVCRQ-HZNAPWQASA-N	843.017	3.202	0	1	KGAF	
COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](O[C@]3(COC(=O)/C=C/c4ccc(O)cc4)O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)ccc1O	257533431	RNXDQKHOEWIRNH-BVWBCJPFSA-N	998.940	3.063	0	1	KGAF	
O=C1CCc2cc3nc(-c4cc(S(=O)(=O)NCCCN5CCCC5=O)ccc4Cl)[nH]c3cc2N1	586944371	OYJBIWHPESLJDZ-UHFFFAOYSA-N	501.996	3.059	0	1	KGAF	
Cc1ccc(-n2cccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Br)c1	587281815	GAWODPCRWGJVRZ-NSBDNBHFSA-N	680.504	3.499	0	1	KGAF	
CC(C)(C)OC(=O)NC[C@@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282726	QXPYSYYKVDEIQZ-FRAUWOFPSA-N	730.561	3.079	0	1	KGAF	
C[C@@]1(c2cccc(CCC(F)(F)F)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288748	BGDKCPKJIHLDKZ-FVIABVBBSA-N	650.574	3.445	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CCCN2CCC4(CC2)C(=O)NCN4c2ccccc2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293137	FLHFGZZIIDYCBW-IUUHTCSNSA-N	811.860	3.139	0	1	KGAF	
COc1ccc(-c2nc3cc(C)ccn3c2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587302075	MJTIWIRZDMBJGW-ACZVVTADSA-N	682.682	3.269	0	1	KGAF	
Cc1ccc([C@]2(COc3ccc(C=O)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587306377	FJFBMQJRGZWKEC-LYNNLTLXSA-N	684.694	3.300	0	1	KGAF	
CSc1ccc([C@]2(C(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587316552	XBDBLASGMNUXSU-WQXFPOCQSA-N	610.681	3.169	0	1	KGAF	
COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12NC1(CC1)Cc1ccc(Br)cc12	961314896	AYGHMZCOOUOYBN-RBTNQOKQSA-N	583.483	3.440	0	1	KGAF	
COC(=O)CC[C@]1(c2ccc(OC)cc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963684348	DLAJIUNBHXJRPV-JCGRVDTESA-N	532.593	3.006	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@H](C)CCCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1	1857622423	AKYUFOZFLOQQQL-MVICHIGZSA-N	620.832	3.497	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1Cc2c(c(Cc3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(=N)[nH]c1	2356313744	WYZGWMYKYXQYJY-BNHRFMORSA-N	586.645	3.401	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)CC[C@](C)(O)[C@@]13O[C@](C)(COC(=O)c1ccccc1)[C@@H](C[C@H]2OC(=O)C=Cc1ccccc1)[C@@H]3O	2356332381	CFCWERMAAXCFKA-SIVLDMECSA-N	636.694	3.403	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COC[C@@H]7CCC[C@@H]5[C@@H]76)CO4)[C@@H](O)[C@@H]3O)c2c1O	2356553215	RTSUREAXDVMPRP-HUURXIAVSA-N	722.784	3.125	0	1	KGAF	
CCN[C@H](CCC(=O)O)COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O	2356758820	KBKIDQQFHIUHON-DIPSPMPCSA-N	577.671	3.159	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCc3ccccn3)c(=O)cc1[C@H](NC(C)=O)CC2	2356761115	KAZFKDBYWYUWBT-MHECFPHRSA-N	560.651	3.417	0	1	KGAF	
CC1(C(=O)N2C[C@@]3(CC(c4cccc(NC(=O)COc5ccc(Cl)cc5)c4)=NO3)C[C@@H]2C(N)=O)CC1	13478978	BHCIDFDVSODKGW-QFQXNSOFSA-N	510.978	3.107	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2	788061	FAYFBXUZYHNWGK-MUUNZHRXSA-N	575.710	3.265	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@@H]1CCOC1	14942891	PKJPLBXKJRGYRL-NKBYLQHSSA-N	558.675	3.497	0	1	KGAF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)CCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1	26576900	ACMAMEZWCWXTFB-UHFFFAOYSA-N	632.183	3.210	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1	26671758	HOJHDGADJVNTCX-RDEZUNOBSA-N	620.747	3.459	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)N[C@H](C(=O)C(F)(F)C(=O)O)C(C)C)C1Cc2ccccc2C1	27547732	CHHLKVBHQKGYMN-UIOOFZCWSA-N	601.647	3.363	0	1	KGAF	
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	27875439	AKCZYLVRRRRJPS-TXMIIBABSA-N	610.641	3.247	0	1	KGAF	
CN1CCC[C@@H]([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O	27991888	SNOAGTBFNMJEBZ-VFFRCKCKSA-N	652.837	3.258	0	1	KGAF	
O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3ncc(CO)n23)CC1	29055863	VMFCHRLHECFNFC-UHFFFAOYSA-N	513.019	3.146	0	1	KGAF	
C[C@@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29554971	BAJZSMOBTNDNNM-IBVKSMDESA-N	540.620	3.030	0	1	KGAF	
CC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)ccc1NC(=O)[C@@H](N)CC(=O)O	72116322	KHVANTPSLDEPML-GMAHTHKFSA-N	521.570	3.041	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccs1	95541945	GRQGOTDUULJPEJ-QEYUFDMDSA-N	804.020	3.283	0	1	KGAF	
C[C@H](CCC[C@@H](CO)COS(=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]1C[C@H]3O	95818301	KAOLEMQCYWHOJQ-MYKQRDHBSA-N	532.740	3.182	0	1	KGAF	in-vitro
COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1	95902000	IQCMSFSSZNINGU-DEZBDVBPSA-N	546.576	3.377	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1	95905762	JJBGMGKMBLIRMW-RNXOBYDBSA-N	500.661	3.053	0	1	KGAF	
CCC[C@@H](/C=C\S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N2CCOCC2)CC1	98209197	OFBHNKJTHNHXQT-GLHOGNJNSA-N	582.767	3.376	0	1	KGAF	in-vivo
O=C1[C@@H]2[C@@H]3CC[C@@H](C3O)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1	100054232	VKVBDORNIIAKBR-ZYXRETGVSA-N	508.688	3.227	0	1	KGAF	world
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CN(C(=O)OCCC3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103261854	IBTNWMCVNRBLLN-GQAIRGBYSA-N	624.701	3.413	0	1	KGAF	
CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN	104379942	XCPZGAOOVMPCAS-ZMALFMMKSA-N	601.789	3.329	0	1	KGAF	
CO[C@]1(C)CCN2C[C@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C	169368343	GJJQYFDKLNVNHI-PHBKWPSVSA-N	507.631	3.450	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c3ccco3)c3ccccc3)C(C)=C1C2(C)C	169372604	OZLOKBVNWFMQFL-JJCPDRTQSA-N	843.879	3.329	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2cscn2)C(=O)NCc2ccc(CN)cc2)cc1	206145916	FHHIRUSMTLKWSO-WDYNHAJCSA-N	585.730	3.386	0	1	KGAF	
O=C(CCCCBr)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	219851641	CDXUPAAMGYIAFV-BEZYRKKYSA-N	517.464	3.052	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1	222082957	IFSKIMHIYFKPCZ-HSZRJFAPSA-N	652.698	3.286	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C	238763449	ULQXKOIGVXLOOC-TYCDZCMWSA-N	500.684	3.183	0	1	KGAF	
COC(=O)[C@]1(COC(=O)/C=C/c2ccccc2)[C@H]2CC[C@H](N(C)[C@@]23O[C@H]3C)[C@@]23Nc4ccccc4[C@]21CC(=O)O3	238782036	PIKCKFCVJWMBBS-YWZYFXPYSA-N	544.604	3.248	0	1	KGAF	
CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)ON1C	473133753	DCLGLOOBQZOHBR-NHCUHLMSSA-N	532.534	3.164	0	1	KGAF	
Cn1cc([C@@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C(=O)C(Cl)(Cl)Cl	587285630	IUQVGLDIPYUWPO-YHSIFJJUSA-N	790.989	3.429	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(COc4ccc(I)cc4)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293091	CVHSDSDOSAGVGX-PUJFXAHDSA-N	744.487	3.414	0	1	KGAF	
CCCCCn1c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)nc2ccccc21	587298611	MROBLFCAIMWSGH-NZWDZGGHSA-N	632.666	3.177	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(-c4ccc5c(c4)CCCC5)nc4ncccn24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587302442	OQJRSDOJUXKYTI-HADCAESISA-N	693.709	3.226	0	1	KGAF	
COC(=O)c1ccc(-c2ccccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587305530	FQDWRAIFVAJZEH-YRQNYXDJSA-N	656.640	3.091	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(OCCc4ccccc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587307615	KICGAJOPVWAJLQ-BGQHGEOJSA-N	642.657	3.259	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)[C@]1(CF)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)[C@H](C)O	587329152	CVEKBHOYQIWGNB-STXLIACKSA-N	854.857	3.114	0	1	KGAF	
C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(Oc5cc(O)ccc5C(=O)[C@H]4c4ccc(F)cc4)C(=O)[C@H]3C(=O)N21	587331756	JZVMTFIVTVZZNM-HQVKKQLFSA-N	647.606	3.338	0	1	KGAF	
Cc1c([C@]2(c3cnn(C)c3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc(S(C)(=O)=O)c1C1=CCON1	587845939	CCIYHPPVTXYKFF-ZJWNCGCPSA-N	577.476	3.441	0	1	KGAF	
COc1c(Br)cccc1[C@]1(C)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961951973	NWJPZZGACBZFPZ-QEMZJVQQSA-N	580.479	3.413	0	1	KGAF	
CS(=O)(=O)C[C@@]1(c2ccc(C(F)(F)F)nc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962923850	GNWASCUBZSXGMN-REWPJTCUSA-N	522.501	3.485	0	1	KGAF	
C[C@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1	963686862	LWMNQJRTVJNIMJ-OTBNEEQUSA-N	509.603	3.025	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2C[C@H]1C(=O)NCc1cc(F)ccc1C)c1ccccc1	1772632452	GQUQVPSQPADHBH-CNVLFFCLSA-N	502.590	3.174	0	1	KGAF	
COc1cc2ncnc(Nc3cccc(I)c3)c2cc1OCCCN1CCNCCNCC1	1857546110	KKPIBRHCRMSJCL-UHFFFAOYSA-N	562.456	3.250	0	1	KGAF	
C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1	1857569055	WPDQGDJJVZFPTQ-HSZRJFAPSA-N	596.696	3.425	0	1	KGAF	
CC[C@H](C)[C@H](N)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)Nc1ccccc1C(=O)O)[C@H](C)CC	2356329242	ZFPYFFGAVOIWOP-LKYZTICFSA-N	524.662	3.297	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	2356588348	QYMMTIVLYXHSHK-LZVKGNEYSA-N	594.547	3.478	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O	2356641206	INHIVBOKYRGIRE-JSLVBRCRSA-N	593.854	3.339	0	1	KGAF	
CNCc1cc(OC)c(OC)c2c1[C@@H]1[C@H]3Cc4cccc(c4)Cc4ccc(O)cc4-c4cc5c(c(c4[C@@H]1O2)O3)N[C@@H]1C=C[C@@]2(C(=O)O)O[C@@]1(O5)[C@H](O)[C@@H](O)[C@@H]2O	2356780513	XZIWQEPJAZISJK-WITQEOABSA-N	764.784	3.296	0	1	KGAF	
C[C@@H](CCCCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)N=C(N1)N32)OC(=O)[C@@H]1[C@H](C)N[C@@H]2NC(=O)C[C@@H]3CC[C@@H]1N32	2356868651	XECRMSRKSAZFEY-LKEULHNMSA-N	542.769	3.236	0	1	KGAF	
COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C)c3C[C@H]2CN1C(=O)c1ccccc1	33363654	VSYLEWHMPUWFLA-WYGIABMMSA-N	503.574	3.432	0	3	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	72136083	JCNVSZWGZWSZHU-HOOSLVGPSA-N	585.683	3.476	0	3	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@H](Nc2ncnc3nc[nH]c23)[C@H](O)[C@H]1O	263591303	VCEWFFSOGKSWLL-NBJTWOJSSA-N	575.755	3.170	0	3	KGAF	
COc1ccc(CNC(=O)c2[nH]c3ccc(CCN4C(=O)NC(C)(C)C4=O)cc3c2CCN(C)C)cc1	13557192	HPLSXVPKLCAXTL-UHFFFAOYSA-N	505.619	3.084	0	1	KGAF	
CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)OC2=O)c1	14951382	MUVGKQKGHIBGIU-JBOQNHBVSA-N	622.744	3.232	0	1	KGAF	
O=C(CCNC(=O)[C@H]1CCCNC1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1	27433000	PYZNQWVWNZMBOX-LBNVMWSVSA-N	612.219	3.354	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCCCCO)[C@@H](C)CC	27524507	ZRYOCERIMLPMPB-IXKNJLPQSA-N	586.815	3.017	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(C(C)C)cc1	27756665	DBEOFCBXHXKBSA-DQEYMECFSA-N	547.589	3.176	0	1	KGAF	
CC(C)[C@H](O)NC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1	28822953	XCQZOSJEXBZVBN-YADHBBJMSA-N	530.547	3.222	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)CC1	28825216	VAIWDACCTULQEF-AREMUKBSSA-N	575.779	3.425	0	1	KGAF	
CCO/C(O)=C1\C(COCCn2cc(C(N)=O)nn2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl	29480386	BPKFBJBEQXHMHV-KYLWWAFNSA-N	538.388	3.192	0	1	KGAF	
C[C@@H](NC(=O)c1cc(COC[C@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1	49777507	KWOISCWHVUWIQV-PIIWDFAUSA-N	543.661	3.162	0	1	KGAF	
CN1CCN(C[C@H](O)COc2ccc(C(c3ccc(OC[C@H](O)CN4CCN(C)CC4)cc3)(C(F)(F)F)C(F)(F)F)cc2)CC1	72147705	PWGQINQDVRGCCG-WMPKNSHKSA-N	648.689	3.072	0	1	KGAF	
COCC(=O)N1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc(OC)c(OC)cc3n2)CC1	82118387	DAAIAABDYOQZJJ-UHFFFAOYSA-N	534.661	3.019	0	1	KGAF	
COC(=O)C[C@](O)(CCc1ccccc1)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4	86042314	MVPLNIOIJYAVJX-RNIKLCGJSA-N	549.620	3.272	0	1	KGAF	
CNC(=O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C(=O)NC	95598082	HLRFVWBIXRJVHC-VWLOTQADSA-N	534.563	3.409	0	1	KGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C	95613163	WWRRFQHCNOJJJP-QPOBTHIWSA-N	696.890	3.007	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95781710	IUARVXVZSOWMSN-RYTUXRKISA-N	629.736	3.414	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95861598	VEHOFTGYFVZQOQ-DYLHXGEVSA-N	503.603	3.081	0	1	KGAF	
CC(C)C[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1	96928567	GIQUHGHOCMQIGO-NYVOZVTQSA-N	536.654	3.100	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC3=CCC5(C=C3)OCCO5)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	102132046	DDOYLYBBHCHNNE-QNMIOERPSA-N	535.549	3.290	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@@H]2CCSC)cc1	104359399	ZTPLAGBXZPQXGP-LADGPHEKSA-N	561.104	3.054	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	104529260	KRFNPJQBLUQDOZ-ZVBOOHQUSA-N	551.684	3.294	0	1	KGAF	
Cc1c(N2CCN(Cc3ccccn3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	116976665	GKSNJIHLXDVKQO-MHZLTWQESA-N	546.622	3.062	0	1	KGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(CNc4cc[nH]n4)c3)nc2n1	144434602	UOJJGSUNRPUSNJ-OALUTQOASA-N	500.607	3.477	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](N2CN(C)[C@H](CC(C)C)C2=O)[C@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O	169289541	LSLAZLSLSCFXNW-MGCJBGHFSA-N	955.204	3.102	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=C[C@H](O)OC6=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32	169302515	FVEVYGNIVRCALL-GUQQDZIZSA-N	628.715	3.332	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@](O)(Oc2cc(OC(C)=O)c3c(c2[C@H]2C(=O)c4c(OC(C)=O)cc(OC(C)=O)cc4O[C@@H]2c2ccc(OC(C)=O)cc2)O[C@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O	195481261	KEOLTPMOTKTOSR-KIQMZFIFSA-N	972.858	3.189	0	1	KGAF	
COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4cccc(C(F)(F)F)c4)CC3)nc2c(F)c1OC	210819708	BKENMWSFEXOGCS-MRXNPFEDSA-N	522.503	3.126	0	1	KGAF	
CCCCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C	299809972	ATIDEUREAKKFDY-DISQZYSSSA-N	805.104	3.365	0	1	KGAF	
Cc1ccccc1NC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]5[C@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@H]7[C@@]6(C)CC(=O)[C@H]54)C3)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	299845616	FLMUQBLCIRVUOK-NLUYZALCSA-N	888.061	3.186	0	1	KGAF	
COc1cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587144147	RQCBYOKEQOGSCR-UHFFFAOYSA-N	518.545	3.493	0	1	KGAF	
CC[C@H](C)Oc1c(Cl)cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587286018	WKHSWKXROLZQGA-VBSHPKRCSA-N	659.084	3.477	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)cc(I)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587294508	TWVOFQILSMIILY-RNPBDUJBSA-N	727.298	3.004	0	1	KGAF	
Cc1ccc([C@@]2(C3CCCC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587311259	QBZUYVOFCAOSRQ-HJSWHDQHSA-N	604.652	3.290	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@@H](c4ccccc4)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313240	UKCBXDHYNPTFJY-ZPPWBCJKSA-N	624.642	3.327	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cnc(C4CCCCC4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587321185	RXWOEZDSPCPKPR-ADORMNPYSA-N	611.669	3.141	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)CC(=O)c2cc(C)cc(N)c2O1	587380830	BHOUVXSTLXSSQI-MLZZWMETSA-N	799.894	3.219	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(COC(F)(F)F)c1cccc(F)c1	962045456	PMXVZOWNPVJGKO-PNIUZAESSA-N	573.543	3.297	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1[C@@H](CNC(=O)OC(C)(C)C)Cc1ccccn1	962046432	QXZLALRFKUEXKF-GKIXMTHWSA-N	615.731	3.198	0	1	KGAF	
CCCNC(=O)NCc1cnc2c(ccn2-c2cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn2)c1	1772625006	LWCBLKJOTKQQAP-OAQYLSRUSA-N	513.618	3.289	0	1	KGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@@H]1c1ccc(Cl)s1	1772644800	VSICMRXAUSUMMB-CQSZACIVSA-N	508.975	3.425	0	1	KGAF	
C[C@@H]1CN(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5c(S(=O)(=O)O)cccc5c4S(=O)(=O)O)n(C)c3)n(C)c2)C[C@@H](C)O1	1857538128	SYSMWBNYPFGNPV-IAGOWNOFSA-N	688.741	3.156	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2C=CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O	1857743602	YAIAWMFLZPVXBW-GOUQPXDXSA-N	518.702	3.341	0	1	KGAF	
Cc1nc(Nc2ncc(-c3cn(-c4c(C)cccc4Cl)nn3)s2)cc(N2CCN(CCN)CC2)n1	1857755603	LUJSWFLBPKKWGN-UHFFFAOYSA-N	511.059	3.275	0	1	KGAF	
CCCCC[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1	2356534117	HDDHDDSDLAXXTL-GDFOLFDLSA-N	586.774	3.176	0	1	KGAF	
CCCC[C@H](C)C(=O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@H](CC(C)=O)C(=O)O	2356552573	VNYJDROZXKTDTM-DEWPWGPZSA-N	601.778	3.338	0	1	KGAF	
CO[C@]1(CC[C@H](C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2[C@@H]1C	2356592523	BDENGJXHUIIQRH-LQPCWSLXSA-N	608.813	3.435	0	1	KGAF	
COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(OS(=O)(=O)O)cc1	2356842986	NAMSCIVBELGNKF-XMMPIXPASA-N	504.513	3.063	0	1	KGAF	
CCOC(=O)C1=CC(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1	2356870536	XSLCWRWLPJISSL-WRGRQLSNSA-N	612.723	3.293	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	200548872	ISFAOTMJGZASNV-GBAJDQEWSA-N	505.656	3.357	0	3	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	758409	QIZXNKGDKVJVOB-SXOMAYOGSA-N	591.709	3.140	0	1	KGAF	
O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccc(O)cc1	787355	SSPGTTRMHDUOIQ-SVBPBHIXSA-N	569.102	3.449	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2cc(I)ccc2C)cc1N1CCN(C)CC1	13782732	LVFWTBJPVUYJFU-UHFFFAOYSA-N	501.390	3.161	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O	14976273	GRMCSCYPDCPNRA-SGNDLWITSA-N	502.548	3.436	0	1	KGAF	
Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCCC3)C(=O)[C@H]24)c1	15962879	HAGZTRCOFZNZBW-DOMIEJOPSA-N	534.701	3.327	0	1	KGAF	
O=S(=O)(O)O[C@H](CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	22581277	ZQMZVOCMPDOOFF-NRFANRHFSA-N	576.651	3.318	0	1	KGAF	
O=C(c1ccco1)N1CCN(c2cnn(CCCN3CCN(c4ccccc4Cl)CC3)c(=O)c2Cl)CC1	26264991	LPLICUMZLOGOAB-UHFFFAOYSA-N	545.471	3.318	0	1	KGAF	
O=C(CCN1CCCC[C@@H]1CO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCC[C@@H]3CO)ccc1-2	26642928	BNVMSUQCMMPETM-DNQXCXABSA-N	548.684	3.249	0	1	KGAF	
Cc1ncnc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12	27189341	DXSHIXBOMXEFAT-KJLLJXEKSA-N	604.704	3.050	0	1	KGAF	
CCOC(=O)/C=C/[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	28231925	NKSWFUKRMNESOJ-ZFWZQOLVSA-N	620.747	3.185	0	1	KGAF	
O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(C(F)(F)F)c1	43133343	ZHUFUDYDQPNLAL-UBFVSLLYSA-N	554.631	3.381	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O	49833013	NAIFREYAABPJGJ-BQYLNSIHSA-N	705.856	3.134	0	1	KGAF	
CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)C(=O)c2ccccc2)C(C)(C)C)CSC1(C)C	72122203	DFJSEDAOULABBE-GDWZEYGFSA-N	652.858	3.331	0	1	KGAF	
COCC(=O)NCC(C)(C)CNc1nc(NCc2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc2n1	82119904	HHBBYMHFRCKHRK-UHFFFAOYSA-N	527.622	3.477	0	1	KGAF	
COc1cc(-c2nc(N3CCN(C(C)=O)CC3)ncc2C(=O)N[C@@H]2CCCC[C@@H]2C)cc(OC)c1OC	82143386	VLGOYCXKWNXAJQ-LAUBAEHRSA-N	511.623	3.146	0	1	KGAF	
CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3Cl)c(C(=O)NOC[C@H](O)CO)c2C1	82158271	NUTGQSGXRGUYMD-LLVKDONJSA-N	579.844	3.076	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	82198488	RBTRKPYJGHXVCD-RPWUZVMVSA-N	511.619	3.414	0	1	KGAF	
C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1	82236637	JAXCSNSOMANRAR-SELNLUPBSA-N	513.038	3.134	0	1	KGAF	
O=C1C[C@H](C(=O)N2CCC(N3CCCCC3)CC2)C(=O)NC[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1	95607577	GLPPYWFTYFOLGJ-MVVNUAPSSA-N	759.952	3.263	0	1	KGAF	
NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3nccs3)CCCCC2)CC1	95607647	YCTKHPOLBBLXSW-HSZRJFAPSA-N	581.614	3.463	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95699171	IUQRRZZWUKHPPJ-DRGJWEBESA-N	586.711	3.453	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95832600	VMVOJYJJAFARNC-UMEGOILYSA-N	558.726	3.225	0	1	KGAF	
CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104334110	ABWNARXHYAMVCP-LBNPDIFZSA-N	625.792	3.115	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NCCO)c(OC)c1OC	104590587	WAAXJYJDOBGOBQ-AWJFGYGFSA-N	540.657	3.318	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CO)C(N)=O	150521500	FYSSZXJJEGDRHG-CKGYMWQKSA-N	911.151	3.394	0	1	KGAF	
Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCO[C@H](CN)C3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C	169702584	GBYIGABHIVTTLD-QUCCMNQESA-N	548.652	3.077	0	1	KGAF	
C/C=C1\NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](C)C[C@@H](C)CCC)[C@@H](C)OC1=O	201813546	CUJBKWCXRLZJMY-AVQLBBDLSA-N	699.890	3.004	0	1	KGAF	
C[C@@H]1[C@H]2C3=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@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	255203110	CPTSQJGFTGGYMW-FBXXVNDBSA-N	764.950	3.469	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	255262409	RIFJXBJHRYLRKR-ZDJRAGALSA-N	520.707	3.120	0	1	KGAF	
N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]2)cn3C2CC2)C1	587173145	QXTGZCLHXORNGZ-SFHVURJKSA-N	580.686	3.357	0	1	KGAF	
COc1ccc([C@@]2(CCC(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587307468	MXUJIBYSMBFQEP-HJSWHDQHSA-N	622.667	3.236	0	1	KGAF	
CC[C@]1(C(C)(C)c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311355	QTINVSGRSAJJLM-NZYLAUOXSA-N	592.641	3.023	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3CCC(C(N)=O)CC3)nc12	587591453	VRKMCWVUWHIRJD-BWKNWUBXSA-N	526.549	3.113	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1ccc2c(C)cc(C)c(O)c2n1	961783545	JQSDQBYDIWETRW-HPUNYJORSA-N	552.631	3.338	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12C[C@@H](C(=O)OC)C(=O)C[C@H]2OC(C)=O	962988055	OCLCLJWRZLPEHM-KJQJYJGISA-N	572.010	3.294	0	1	KGAF	
CN1c2ccccc2[C@@]2(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)[C@@H](C(=O)Nc2ccc(Cl)cc2)S1(=O)=O	963701765	IRNLZKDMNKKURN-ZULBXXEESA-N	675.163	3.403	0	1	KGAF	
O=c1c(I)cn(Cc2cn(-c3ccc(Cl)cc3)nn2)c(=O)n1Cc1cn(-c2ccc(Cl)cc2)nn1	1772647539	RSCXTDFBBSRYLO-UHFFFAOYSA-N	621.226	3.179	0	1	KGAF	
CC[C@@H]1C=C(C)[C@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	1857743904	NOQNPBXNHMZMTC-LBENNXGGSA-N	808.019	3.444	0	1	KGAF	
COc1cc(C=CC(=O)O[C@@H]2[C@@H](O)[C@@H]3C[C@@H](OC(=O)C=Cc4cc(OC)c(OC)c(OC)c4)C[C@H]2N3C)cc(OC)c1OC	2356551476	GYERRJFXENPCTB-KASQTHPLSA-N	613.660	3.126	0	1	KGAF	
CCCCCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)N1CCOCC1	2356578640	ZFOQUTXUBIFEQN-SYAHEAJDSA-N	507.697	3.326	0	1	KGAF	
COc1cc(C(=O)OC[C@H]2Cc3cc(OC)c(O)c(OC)c3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O	2356581037	IJMHQVJGUDNULH-DUEYNOACSA-N	942.917	3.036	0	1	KGAF	
CC(C)=CC[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C(C)=CC=CC(C)=C[C@@](C)(O)CC=CC=CC(=O)O	2356758853	LUVNAVZCRYWYPQ-SVUHVQNTSA-N	506.636	3.342	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)C[C@@H](Cc2ccc3c(c2)=CCN=3)c2cc(O)ccc2-4)cc(CCCO)c1O	2356874231	YTZKIPGDGMOTAS-HPJPUKIBSA-N	637.729	3.403	0	1	KGAF	
CCOC(=O)[C@]12CCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2	199244510	DCNZPHFXCISMEZ-IPBJYNAHSA-N	569.699	3.231	0	3	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2	777685	UKORRAVHLHJJQP-AHWVRZQESA-N	507.631	3.441	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O	786714	HYTFOMXQYZJECG-NSOVKSMOSA-N	540.664	3.060	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@@H]2CC(C)C)cc1	787160	PMOBZLNSUXPDHU-ZCYQVOJMSA-N	543.064	3.347	0	1	KGAF	
O=C(N[C@H](/C=C/S(=O)(=O)NOCc1ccccc1)CCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1	3964395	NZLGITJWLNCPQV-BLAITLNISA-N	606.745	3.322	0	1	KGAF	
Cc1ccn(-c2ncnc3c2ncn3C[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1	26576306	JOQUUXNNESFENM-RUZDIDTESA-N	508.630	3.089	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc(C(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)C(F)(F)F)C(C)C	27520942	RJTLSMDGEGLOSR-KSZLIROESA-N	563.520	3.038	0	1	KGAF	
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C	43172166	JFRNFMQDZRWAQB-UHFFFAOYSA-N	507.639	3.168	0	1	KGAF	
NCCc1cc2c(O)c(c1)Cc1cc(CCN)cc(c1O)Cc1cc(CCN)cc(c1OCCCO)Cc1cc(CCN)cc(c1O)C2	49639492	DMRAJPJHMQJKKT-UHFFFAOYSA-N	654.852	3.246	0	1	KGAF	
COc1nc(=O)n(CO[C@@H](CO)CN2C(=O)c3ccccc3C2=O)cc1Cc1cccc(OCc2ccccc2)c1	73242048	SPIQCAZTDLEAJN-RUZDIDTESA-N	555.587	3.053	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C(=O)OCCN)C(C)C)cs1	82070197	RXYJUTWEOGEVCG-JOCHJYFZSA-N	525.631	3.456	0	1	KGAF	
CC(C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82237025	ANVMSHXDUXYNNU-GOTSBHOMSA-N	505.059	3.156	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)NC(=O)c3cccs3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	95603596	KDQZXPDFFOREJS-RNAPXVLBSA-N	568.629	3.480	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95606265	GDWNAJGFHLZQOE-MPNQRSFOSA-N	812.018	3.091	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95701285	CZHSEBKISOBDGL-HHJKRLRDSA-N	552.690	3.482	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95823947	UMLSKRZUIZLNCO-XHNVNVPESA-N	514.667	3.158	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95825544	ICGJMNFIRUJJTH-MPCDZSKCSA-N	625.766	3.158	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1	96270876	GBEUTSGBUHICLW-LOYHVIPDSA-N	603.738	3.024	0	1	KGAF	
COC(=O)c1csc(NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)n1	96937876	FEXQYCIBCCWDAW-NBYOPXRUSA-N	693.804	3.157	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC[C@@H]5CC[C@H](C4)N5)cn3)nc2n1C1CCCC1	118588029	JMYHPWJJCGPKPL-VQTJNVASSA-N	502.623	3.353	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3ccc(C4=NNC(=O)C[C@H]4C)cc3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OC	144773464	OZUHZRXDNSSAMN-ZPMCFJSWSA-N	529.597	3.331	0	1	KGAF	
COC(=O)CN1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]2C1	145570310	PBVLPLGAYNOGCF-CTNGQTDRSA-N	622.608	3.208	0	1	KGAF	
COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3Cc4cccc(c4)Oc4cc(ccc4OCCN4CCCCCC4)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1	150589704	RXSTXJDWAKLUPO-MESMSIHJSA-N	882.072	3.092	0	1	KGAF	
COc1ccc(OC)c(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c5ccccc5)c5ccco5)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)c1	169359504	MVSCLNXNJMYFAE-MZXODVADSA-N	903.931	3.346	0	1	KGAF	
CCCCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1	169702139	WWVOULFEIOXZLF-COPCDDAFSA-N	655.576	3.383	0	1	KGAF	
COc1cnc(C(=O)Nc2ccc3c(c2)[C@]2(CCOC(N)=N2)c2cc(C4=CCCOC4)nc(F)c2O3)cn1	219815621	ASDFHCPPQKXJBI-AREMUKBSSA-N	518.505	3.160	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@H]2C[C@]3(CO3)[C@]3([C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]4C[C@H]5CCO[C@H]5O4)[C@@H]13)[C@@H](OC(C)=O)O2	255218239	HQNGCIIIIJNROG-XPYIMREFSA-N	548.629	3.057	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCC=CCOc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1	261187295	XWJGZMVWOIPRDB-SZAHLOSFSA-N	681.815	3.373	0	1	KGAF	
CCCN[C@@H]1COCCN1c1nc(Nc2nc(SC)cc(-c3ccc(OC)c(OC)c3)n2)nc(N2CCOC[C@H]2NCCC)n1	299812177	SHUDAVMAAAQQNV-DQEYMECFSA-N	640.815	3.136	0	1	KGAF	
O=C1Nc2cccc(Cl)c2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)[C@H]1Cc1ccc(O)cc1	299888035	ZULAIEOXVLUMEX-UDZXTKBFSA-N	567.086	3.225	0	1	KGAF	
COC(=O)c1cc(Cl)c2[nH]c(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nc2c1	587128003	GTHBHHVRSVOXRI-SYKYGTKKSA-N	930.294	3.145	0	1	KGAF	
COc1cc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2cc1C	587128670	PCRWPNGVMLOLLU-LKZKAFSPSA-N	881.866	3.022	0	1	KGAF	
C[C@@]1(c2cccc(-c3ccc(C(=O)O)c(F)c3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290756	MTDMDHUWSPSWNM-JLJSDRHTSA-N	674.630	3.316	0	1	KGAF	
Cc1nc(-c2cccc(F)c2)sc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295922	XPFXTMIFQPMCHG-IQZPOPBASA-N	651.665	3.382	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@H](c2ccccc2)C1	587302125	UIXVFAOOPXARNN-UTDIVMBCSA-N	691.730	3.059	0	1	KGAF	
CC(C)CCOC(=O)C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCCC(C)C	653717138	QXYGSSDGMTTZIF-WARHPOIJSA-N	657.629	3.467	0	1	KGAF	
COc1ncc(-c2ccc3ncc(C(=O)NCc4cn(CCN5CCCCC5)nn4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857549234	VIXNPNMVGBEYRF-UHFFFAOYSA-N	651.700	3.491	0	1	KGAF	
O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccc(C(F)(F)F)cc1	2356285993	FVPAVIWPFOMMFD-YVTYUBGGSA-N	514.592	3.427	0	1	KGAF	
CC(C)C[C@@H]1C(=O)O[C@H]([C@H](C)CCCC[C@H](C)O)C[C@H](O)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C	2356326115	UZCOJEWMPWMEGB-OGAOMERJSA-N	532.722	3.477	0	1	KGAF	
CC1=C2C3=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C(=O)O)CC[C@@H]1C	2356448565	HPXJKBOFCYGEHB-IYANFVAASA-N	748.951	3.441	0	1	KGAF	
CN(C)[C@@H]1[C@H](O)[C@H](O)[C@H](O[C@]23C=CC=C2c2c4ccc(c2Cl)[C@H](O)COC(=O)C[C@H](N)c2cc(O)c(c(Cl)c2)O[C@H]43)OC1(C)C	2356682345	SGICAIWTPRUYBA-WRTOFBOGSA-N	663.551	3.308	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N1CCC[C@@H]1C(=O)O)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C	2356816290	CZTIPXPWSQRPSH-LJLMKMBCSA-N	775.004	3.310	0	1	KGAF	
CCOC(=O)C1=CC(=C2CCC(=O)[C@@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC)C[C@H](C(C)(C)O)O3)O1	2356816762	DESRGZXPAFIFBH-PIIWDFAUSA-N	543.616	3.313	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccccc1	755808	LNRBOTLRQYRLKK-NSOVKSMOSA-N	561.082	3.405	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	3933951	MQLGPBRVZBJVKL-NGDRWEMDSA-N	656.736	3.063	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1	14942871	RWJPHGJNZTXMGR-XCQFYCGYSA-N	515.695	3.269	0	1	KGAF	
O=C(O)C[C@H](NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1	28378362	BSTGKAROMCRBDW-VWLOTQADSA-N	515.614	3.491	0	1	KGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3C(=O)O)SCC(=O)N5)C4)c2c1	28817516	OBSWTYHTOQGMDX-HNNXBMFYSA-N	529.578	3.459	0	1	KGAF	
CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CCO)CC4)cc3)ncc2c1=O	44351716	QHXRDFSJUBZKCP-UHFFFAOYSA-N	554.651	3.476	0	1	KGAF	
CC(C)[C@@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1	45495788	AVDLGJXOQJRKPV-RCZVLFRGSA-N	521.489	3.408	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1	82165080	MDNDTMZECMTERH-UIOOFZCWSA-N	536.673	3.022	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC	82197116	IQZIYBILMCLBHE-JLMWRMLUSA-N	505.011	3.087	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	82199664	VBDVIPDNZBHMHG-GMQQYTKMSA-N	521.658	3.331	0	1	KGAF	
CSCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	82218813	RLFFYAYCMUBKNV-DQEYMECFSA-N	527.687	3.401	0	1	KGAF	
COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@H](O)CN)cc1Br)[C@H]2O	85810871	REZAYKBREJXSAG-QFIXIFRTSA-N	749.045	3.442	0	1	KGAF	
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](NC(=O)OC(C)(C)C)[C@@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95541696	JDLLUOFFUJQDGY-LSSBUYJRSA-N	807.890	3.260	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)OC	95542063	WBHAHKAAUWGEAL-JGMQUJAUSA-N	812.018	3.297	0	1	KGAF	
Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)n(C)c(=O)n(C)c2=O)cc1)C(=O)O	95590409	BZEBVNQBGHZGIZ-INIZCTEOSA-N	523.895	3.157	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95604097	GHSBNWVRWBOOLF-DRSNIGMVSA-N	543.608	3.429	0	1	KGAF	
C[C@@H]1O[C@@H](C[C@@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@H]1O	95610170	VXKCOWQWIMVHEX-WXMRFWRLSA-N	841.911	3.454	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O1	95859688	LTGDTYHJVMKPBL-RNLGNXJRSA-N	534.742	3.324	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95862458	QUHWMHIEAURXFS-VPYPWEPUSA-N	601.747	3.337	0	1	KGAF	
CN(c1ncccc1Nc1cccn2nc(Cc3ccc(OCCN4CCCC4)cc3)nc12)S(C)(=O)=O	96169655	QJZQPFHWOQHXIJ-UHFFFAOYSA-N	521.647	3.329	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@@H](CC(=O)O)C1=O)C2	100044468	WNESVHIUEBKESY-WHNHDLKRSA-N	542.698	3.341	0	1	KGAF	
C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)N3CCOCC3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	101611557	NZQNPOXGLNVZDM-NETYICIZSA-N	560.623	3.152	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)NS(=O)(=O)c3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	103224573	JPRQYZRNVKBJLQ-QNMIOERPSA-N	596.614	3.105	0	1	KGAF	
COc1cccc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC	104487099	PNJOTHDPMCJWIX-IZZNHLLZSA-N	545.636	3.279	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4nccc5ccccc45)C3)nc(NCCCN3CCOCC3)c2cc1OC	105128702	PQPYGPCQMOOZMF-JOCHJYFZSA-N	571.682	3.338	0	1	KGAF	
Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@@H]4CN(C(=O)[C@@]5(O)CCN(C(=O)OC(C)(C)C)C5)C[C@H]4C3)nc21	145154937	KCMZRNMCBHBCHT-NIAOJTHTSA-N	539.677	3.015	0	1	KGAF	
COc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12	148100306	MEYRRVCBFURLAB-UHFFFAOYSA-N	517.594	3.462	0	1	KGAF	
CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c2ccc3c(c2n1)CCO3	164340864	AGVSXXLDLPSANO-BLYVBEBSSA-N	666.797	3.024	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)[C@H](O)C[C@H]1CCCN1C(=O)CCc1ccccc1)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O)C(C)C	169312473	JSNZYJRVIAQYML-IRCWVJHXSA-N	767.025	3.163	0	1	KGAF	
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	255270578	TZCNBGOTFQYFAL-YHMKNORZSA-N	736.984	3.449	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(F)c(F)cc2[nH]1	587230175	AOLJPEBQXROEAS-UHFFFAOYSA-N	649.729	3.041	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Cl)c(=O)n(Cc4c(F)cccc4Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289167	LVCVNIPVQJPKOO-YOPJJWGNSA-N	716.498	3.293	0	1	KGAF	
COc1ccc([C@H]2CCCC[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1F	587291448	QYCRPULDTVSTNW-LZQQWIDSSA-N	638.641	3.140	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccccc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294520	GOCJKYCQTFBEAZ-LUIKQHOBSA-N	651.665	3.158	0	1	KGAF	
C[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)/C=C/CC2CCCCC2)[C@H](C)OC(=O)[C@@H]2C[C@@H](C)CN2C1=O	653701011	ATSCIXMSWGWYKG-GTWXMUPQSA-N	824.967	3.063	0	1	KGAF	
C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O	653716351	NPUZJIOVBIDKGO-FREGXXQWSA-N	516.617	3.361	0	1	KGAF	
COc1ccc2c(c1)sc1nc(C(=O)NCc3cn(Cc4cc(OC)c(OC)c(OC)c4)nn3)cn12	1772623491	BWQIIIYUJZMEMS-UHFFFAOYSA-N	508.560	3.153	0	1	KGAF	
CN(CCCN=c1[nH]c(Nc2ccc(OCCOCCOCCOCCOCCNc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)cc2)ncc1Br)C(=O)C1CCC1	1857549076	JXNKKDZQHXJBNW-UMSFTDKQSA-N	909.836	3.424	0	1	KGAF	
CCN(CC)c1ccc2cc(C(=O)NCCNC(=O)/C=C/c3cc(OC)c(OC)cc3OC)c(=O)oc2c1	1857554875	LXXXUTXWKGSCJP-PKNBQFBNSA-N	523.586	3.224	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(O)[C@]23C=C[C@](C)([C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12)[C@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](O)[C@H]21	1857610199	ABGIWUBRUVYYRF-WZMOWYDXSA-N	610.744	3.405	0	1	KGAF	
O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1cc(CN2CCC(O)CC2)nn1	1857613560	PJKUJUBULKDNCL-UHFFFAOYSA-N	543.676	3.258	0	1	KGAF	
CN[C@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C	2356342676	CKNBFSIURUOKMN-UNFRKHOWSA-N	573.823	3.086	0	1	KGAF	
CC1=CC=CC=CC=CC=CC[C@H]2C[C@H](O)C[C@@](O)(C[C@H](O)C[C@H](O)C=CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@@H](C)[C@@H](C(C)C)OC1=O)O2	2356603323	GNBZLAGSSMIGCG-CQTSSLTBSA-N	692.887	3.056	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@@]34CCC5=C[C@H]([C@@H]6CC(=O)N[C@@H]6[C@H](CCCN)c6cnc[nH]6)[C@@H]6[C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)[C@](C)(CO)[C@@H]7CC[C@]3(C)[C@@]5(CC=C4[C@@H]2C1)[C@]67C	2356659774	RJCXZNWXYLJPGB-SHMQZBNLSA-N	907.159	3.289	0	1	KGAF	
CC=C(C)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)C=C(C)C=CCC(C)=CCc1nc(OC)c(OC)c(O)c1C	2356707102	YQOARHMNLCWEPG-XNHSTVAPSA-N	577.715	3.282	0	1	KGAF	
COc1cc(C=C(C[C@@H]2c3cc(CCO)ccc3CC[C@@H]2CO)C(=O)O[C@@H]2[C@H](OC(=O)CC[C@@H]3[C@H]4C=C[C@@H](C[C@@H]4C)[C@@H]3CCO)[C@H](O)[C@H]3O[C@@]2(O)C=C[C@H]3NC[C@@H](C)O)ccc1O	2356765452	SFRSIPHEXCQPDT-GOGUYHMXSA-N	876.053	3.465	0	1	KGAF	
Nc1cc(C2=NO[C@](CNS(=O)(=O)c3ccsc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl	25980604	ACMJIXLWVGKLLJ-AREMUKBSSA-N	647.160	3.174	0	1	KGAF	
O=C1c2cccc3cccc(c23)C(=O)N1CCNCCNCCN1C(=O)c2cccc3cccc(c23)C1=O	27630776	UDCPZLTXBGJAEN-UHFFFAOYSA-N	506.562	3.064	0	1	KGAF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5	27987667	LWCSIJCNJWUOSS-LOCTXWJHSA-N	621.734	3.044	0	1	KGAF	
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NC[P@@](=O)(O)C[C@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1	28232686	YESRVWYRSOICAY-FOZWXVBRSA-N	669.760	3.265	0	1	KGAF	
C[C@H](CNCCCCCCNCCCN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O	28520442	MAYZXJLPQOHURJ-OAQYLSRUSA-N	504.631	3.345	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O	28706071	BGBOZWIXKXAFFA-STVCLKQXSA-N	633.834	3.048	0	1	KGAF	
CCON1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O	29331829	SUCOFPWLDIYJOW-MYHRABSESA-N	670.808	3.161	0	1	KGAF	
CCCC[C@H]1CN(S(=O)(=O)N(C)C)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2	42888204	KROHKDCCNSPEJN-DEOSSOPVSA-N	548.798	3.489	0	1	KGAF	
COC(=O)[C@H]1[C@@H](c2ccccc2)[C@@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]2(O)[C@H]1OC=O	43024413	HMAGEEKSMOZIOP-DEEMTBESSA-N	520.534	3.316	0	1	KGAF	biogenic
CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O	68149988	SJBGHIGDLWCJIO-UHFFFAOYSA-N	608.699	3.425	0	1	KGAF	in-vitro
COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CC[C@@H](N1CCN(C)CC1)CC2	84725071	UJPMZVCEBZADAD-JPJDGNMPSA-N	552.123	3.465	0	1	KGAF	
Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)(O)OCc3cccc(-c4cccc5c4O[P@@](=O)(OC[C@@H]4C=C[C@H](n6cc(C)c(=O)[nH]c6=O)O4)OC5)c3O)O2)c(=O)[nH]c1=O	95539407	VIBKWVOFDJOAKW-MQFSNDJISA-N	800.607	3.351	0	1	KGAF	
C[C@@H]1CN(c2sc(C3COC3)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21	143751763	RWEYPYDCLNMMCX-MRXNPFEDSA-N	514.615	3.282	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@@H]2CCCC[C@H]2Cn2cncn2)CC1)[C@@H]1Cc2ccccc2CN1	169364973	IGHTWKPRGHQWSS-ZYVKACNBSA-N	590.172	3.077	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](Cc1ccncc1)C(=O)O)C2	201002114	HDEKKTYMNZXVPF-BXOWXZKISA-N	534.723	3.171	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccoc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccoc1	238773357	ROSKIMKDKZDUBA-OWEZIUBJSA-N	574.579	3.216	0	1	KGAF	
Cc1cc(=Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(NC(=O)/C=C/C(F)(F)F)cc3)n2)[nH][nH]1	473110962	YNBIJOCUCVAGRN-BQYQJAHWSA-N	502.501	3.275	0	1	KGAF	
O=S(=O)(c1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1)N1CCOCC1	586966145	HFNALEOXANSVQR-UHFFFAOYSA-N	510.645	3.393	0	1	KGAF	
CC(C)(C)c1cccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12	587045759	NPYJTKSFYPWZJB-DWDWHFOYSA-N	707.935	3.345	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCc4c(Cl)cc(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283318	AYJLHEBNONFTMC-ONMUHGCTSA-N	617.434	3.044	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cc(Cl)ccc2Cl)([C@@H]2CCOC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285958	OCFFBCNKOVEMDD-NZJHVKEESA-N	661.487	3.135	0	1	KGAF	
COc1ccc(Oc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587308058	PPCSBSQSHGUABQ-XJSBJYOESA-N	644.629	3.438	0	1	KGAF	
COC(=O)c1cccc(OCCOc2cccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587310491	YOPKDXOOPSOZCJ-NKMSFPHESA-N	730.719	3.056	0	1	KGAF	
Nc1sc2c(c1[C@@]1(c3ccc(Cl)cn3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCC2	587319043	KTSVBCFGWAKXSY-GQEIOXGCSA-N	695.146	3.021	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(C)c1cc2nc(C)ccc2o1	962045666	QFYIXKJGOGJEDZ-SAGWHXFDSA-N	526.593	3.091	0	1	KGAF	
CC(C)CNC=C1C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21	1857624378	RCURNQPGPUZLCD-ZLJSHSKUSA-N	670.829	3.332	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@]5(C)C[C@@H](C(C)(C)O)CO5)[C@H](O)C[C@@]2(C)[C@@H]4C[C@H](O)[C@H]3C1(C)C	2356387529	XPBUEULCWJLDSZ-AMMADSAVSA-N	664.877	3.328	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@H](C[C@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	2356432997	RSWCRIZKTCXEMI-QVDVOYFFSA-N	662.784	3.445	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC)Oc2ccc(OC)c(c2)C=CNC1=O	2356632790	SNWHKTIWFKSSGY-UVLIEZTFSA-N	681.834	3.233	0	1	KGAF	
O=C(O)[C@H]1[C@@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1	2356726231	SKGRKNHWSACPGM-DKCRTPOSSA-N	755.821	3.479	0	1	KGAF	
CC(=O)OCC(=O)O[C@@H]1[C@@H]2[C@H](Oc3ccccc3)[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	2356738594	MLEMRUJKRXLUOK-XYIWXNPSSA-N	686.751	3.116	0	1	KGAF	
C[C@H](N)[C@H](O)CCCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](N)CO	2356798369	PFHITTNNHIJZJM-UKYWTINGSA-N	662.950	3.351	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(Cc3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C](N)C=C1	2356864101	YGFCHFVIZWWCFW-QNLPTKCRSA-N	587.653	3.233	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	767148	QMHDOKZOYIDZMR-VZPUWSDOSA-N	516.392	3.295	0	1	KGAF	
Cn1c(=O)c2c(ncn2CCCCCCN2CCN(CCCCSc3ccccc3)CC2)n(C)c1=O	27729044	NNYCGWURAHRPNA-UHFFFAOYSA-N	512.724	3.184	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)NC(C)(C)C	28455745	CSWRAOHDICNMPU-FBILRYNDSA-N	555.741	3.365	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@](C)(O)c1ccccc1	29467078	GMFUILHJTJDLMT-GLVGATFSSA-N	591.749	3.069	0	1	KGAF	
CCOC(=O)[C@@H](C)OC(=O)C1(C(=O)O[C@H](C)C(=O)OCC)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1	29564835	CJSNUAXCJPOSFZ-ZQAYVECASA-N	622.067	3.051	0	1	KGAF	
CCOC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@H](C)CC	36295319	CLNVJQAYQULTSY-NGVUMRSOSA-N	529.719	3.302	0	1	KGAF	
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C(=O)O)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C	49780488	CLZXUPFAWZANJB-ZZZTYRQWSA-N	648.834	3.413	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2OC(=O)N3C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2OC(=O)O[C@@]21C	49781904	XUHXWDZBBBTRMP-BDPXBUMTSA-N	625.712	3.433	0	1	KGAF	
COc1cc(OC)c(Cl)c(-c2ccc(C(=O)/N=c3\[nH]cc(CN4CCN(C)CC4)[nH]3)c3nccnc23)c1F	68152925	VNPIQVSGZHWJEP-UHFFFAOYSA-N	539.999	3.251	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1	82198744	QABCTGUAJDKWJO-IFMALSPDSA-N	530.618	3.446	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@]5(O)CCC[C@H]5[C@H](CCC(C)C)C[C@]4(O)[C@H](O)[C@H]3O)c2c1O	85511609	QEWKRAYNTLUYEO-PKWWJAEXSA-N	572.651	3.299	0	1	KGAF	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95545516	QCUQUJQYIJOFEM-GZXHTMMISA-N	812.925	3.253	0	1	KGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95726688	NZHPTOYOWBWCFV-LZCXECNNSA-N	502.615	3.373	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)C(=O)c2ccncc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95774167	ODNWKNHKBXENDA-HNFJUSDZSA-N	656.806	3.184	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95819248	CAYVERVTSCJBAC-RPQPUBLWSA-N	691.873	3.337	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(C)=O)C(=O)O	96903090	SXNOKYNIIHGUGV-OHKIHNLFSA-N	676.723	3.237	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104373567	FNQYBEYGMASAAD-IZLXSDGUSA-N	607.752	3.390	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	104612166	BJLSKGCKIHXSHE-LOAGWBBBSA-N	589.689	3.218	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621352	ZVBONAVBBXXSSJ-NSOVKSMOSA-N	605.688	3.484	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc(F)ccc4C)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	105113775	ZDICJKASZWMZGT-UHFFFAOYSA-N	550.635	3.481	0	1	KGAF	
CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@@H]2C[C@@H](C)[C@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O	150583394	CGTSIOOWWWIZQG-GEGAIDGMSA-N	886.122	3.432	0	1	KGAF	
CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C	169326486	GIAFMJHKTOLTOT-PHWOEFBHSA-N	753.938	3.155	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)Nc2ccc(C(F)(F)F)cc2)C3=N1	169333153	RGVUSFDMJYFPQR-ORPQDFNRSA-N	558.513	3.073	0	1	KGAF	
Cc1cn([C@H]2C[C@H](F)[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	169343497	LBYSPRPJYDWNSN-HDDOVLJJSA-N	561.503	3.396	0	1	KGAF	
CC(C)[C@@H]1Oc2ccc(cc2)/C=C/NC(=O)[C@H]([C@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C	238767197	YCOHIMQJGPGODE-XWCZWNKASA-N	584.717	3.067	0	1	KGAF	
CO[C@@H]1C=C(C)C[C@@H](/C=C/C=C/Br)OC(=O)[C@@H](C)[C@]2(O)C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)[C@H](C)[C@@H](C1)O2	253633925	PEEGMFDJRIRCQO-CIZZYCDLSA-N	633.573	3.389	0	1	KGAF	
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O[C@H]5[C@H](CO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)O[C@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	255229767	LWNLIMWYZJSLNC-GKAKOWKXSA-N	855.116	3.164	0	1	KGAF	
C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(C[S@](C)(=N)=O)cc2F)cn1	299841382	ZNZDMMQGUVVHRV-HKAXXWCVSA-N	529.520	3.488	0	1	KGAF	
C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN)c1ccccc1	299878686	JOCMVYJVTWLACW-AIGMYPEUSA-N	570.134	3.243	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7[nH]c(=N)[nH]c(Cl)c-7n6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586911910	MYUBJSZXWKBOGQ-QHIGOAFPSA-N	620.191	3.275	0	1	KGAF	
O=[S@@](CCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(Br)cc1	586960353	OZWYOSKBNDVWCY-LJAQVGFWSA-N	512.451	3.087	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2nc(Br)c[nH]c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587202983	CXOGJSOGTUNFQE-HMFCALDFSA-N	612.485	3.089	0	1	KGAF	
CCCC[C@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294329	MZFQZFYFZNRLEG-JQEKMVKZSA-N	596.604	3.121	0	1	KGAF	
COc1cc(C=O)ccc1OC[C@@]1(c2ccc(C)c(C)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307062	IHBRUBNHBXYMNV-ZIUMCXRESA-N	714.720	3.308	0	1	KGAF	
CCOc1ccc(C(C)C)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308747	UBGSEOINPGOMTO-PUJFXAHDSA-N	608.640	3.159	0	1	KGAF	
CCc1ccc(OCc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)cc1	587315145	KWFXXCPWEZDOAS-XJSBJYOESA-N	646.645	3.372	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC	587573431	WMJGRINGSXXDHR-DCFHFQCYSA-N	533.468	3.253	0	1	KGAF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@H](CC(=O)O)[C@]1(CF)c2cccc(F)c2CCN1[C@@H]1CCSC1	962710090	PHNAXYZKHMBSOA-ITDZXXFXSA-N	800.995	3.272	0	1	KGAF	
CO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc(C(C)=O)cc1	1772647705	FQHGBBHPKZKQSY-BVIJCPSYSA-N	550.677	3.206	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCOCCOCCOc5cccc6c5C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O	1857569334	SFFDQTCEQLEBDF-JGCGQSQUSA-N	835.919	3.192	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cc[nH]c(=NCCCO)n5)CC4)cc3n2)cc1Cl	1857601992	DXUXCPNGEOSPCC-UHFFFAOYSA-N	524.025	3.005	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)C=Cc4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)[C@@H](C)O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1O	2356426145	XLVYFAXXHUCCDJ-GIJFFWIRSA-N	961.152	3.463	0	1	KGAF	
COC(=O)C1=C[C@@H]2[C@H](C[C@H](OC(=O)C=Cc3cn(C)cn3)[C@@]3(C)C=C[C@@]1(O)O3)C(C)=C[C@@H](OC(C)=O)[C@H]2C(C)C	2356639802	DTXPJIMFCRPUBR-PDQRVUDRSA-N	554.640	3.278	0	1	KGAF	
CO[C@H]1C[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(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)c5ccc(O)cc5)[C@@]5(C)[C@@]6(O)CC[C@]5(O)C(C)=O)C4)O[C@@H]3C)C[C@@H]2OC)O[C@H](C)[C@@H]1O	2356655986	NMHNNGLQZHGFFA-VFYUDGDSSA-N	919.071	3.352	0	1	KGAF	
CO[C@]1(CC[C@H](C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2[C@@H]1C	2356669284	VJHNPLQZYCKCDJ-NAYRLMKZSA-N	608.813	3.147	0	1	KGAF	
COc1cccc([C@@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)[C@H]2COc3ccccc3O2)c1	930878	ASXFMHLHOUIKCO-IZLXSDGUSA-N	537.657	3.186	0	3	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O	66157339	BAMNGKQCGRVHPF-WYEJZRMESA-N	594.130	3.246	0	3	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Cl)c(Br)c2)no1	14944806	OGLXRPDNTVQARA-BUXKBTBVSA-N	601.778	3.472	0	1	KGAF	
COc1cc(OC)cc(C(=O)N[C@@H]2[C@H](Cn3cnc4c(NCc5ccccc5Sc5ccccc5CO)ncnc43)O[C@H](CO)[C@@H]2O)c1	26185070	NZMCMSLOBGCYBD-IHMDRWSDSA-N	672.764	3.018	0	1	KGAF	
CCC(CC)NC(=O)N[C@H](C(=O)C[C@@H](CC(=O)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C	27416018	ZNVYUVZJDGFHLU-XZNRUFCYSA-N	626.792	3.045	0	1	KGAF	
CC1=C(C(=O)NOCc2ccccc2)[C@H](C(C)C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C(C)N1S(C)(=O)=O	49803686	ZVIDZRYPRXMIFU-ZGIBFIJWSA-N	624.804	3.170	0	1	KGAF	
Cn1cc([S@@](C)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	53281610	CHULDGFSKLYERR-QNGWXLTQSA-N	537.045	3.300	0	1	KGAF	
CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccc(OC)cc2)CN(C)[C@]12C(=O)Nc1ccccc12	66098634	KEHHDNJIHJFFSM-MROLOFOFSA-N	541.604	3.447	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC[C@@H](O)CO)c(OC)c4oc3=O)ccc2OC)c1	72172062	TXTOBBNJHWDUCD-IBGZPJMESA-N	521.522	3.470	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1	82235490	PEDZYMFFCXYGDY-SXOMAYOGSA-N	520.674	3.480	0	1	KGAF	
Cc1cn2c(-c3cnn(CC(=O)NN4CC=CC=N4)c3)cnc2c(Nc2cc(CN3CCC[C@@H](C)C3)ns2)n1	84605164	UEIDWGGSGUODLX-GOSISDBHSA-N	545.677	3.222	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1	95701107	KTVMNORRSVWUCL-RRQZXNHTSA-N	516.660	3.389	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95825146	LRVFOUUFOYKUDK-OHUGHZGNSA-N	531.698	3.340	0	1	KGAF	
Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCN(CCO)CC4)nc3)nc12	96167800	UIXLUYUSWPIVAZ-UHFFFAOYSA-N	519.993	3.248	0	1	KGAF	
O=c1ccn(COCCCS(=O)(=O)C[C@H](c2ccc(F)cc2)c2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1	96172660	TZOCJQKSXLAEAG-JOCHJYFZSA-N	534.581	3.215	0	1	KGAF	
CN1CCN(c2nc(NCCCCOc3nc(Nc4ccccc4)nc(N4CCN(C)CC4)n3)nc(Nc3ccccc3)n2)CC1	98065459	ADCXFCDFZXRDCX-UHFFFAOYSA-N	625.786	3.319	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CN(C(=O)NCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103261768	NNYZSCCBOGOBTK-GQAIRGBYSA-N	601.670	3.369	0	1	KGAF	
COc1cccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@@H]3CCCO3)C2)c1	105228125	ZXBCMFSYELFJRA-QFIPXVFZSA-N	541.608	3.306	0	1	KGAF	
C[C@@H]1O[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[C@H](O)[C@@H]1O	118921396	NQOMDNMTNVQXRR-SVWWHTAMSA-N	504.664	3.485	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	169713577	MRSMUOFUWSAJTO-KJRSCRFXSA-N	845.055	3.133	0	1	KGAF	
NC(=O)Cn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21	200688710	KSQLGAFWFIKFHD-MHZLTWQESA-N	511.674	3.245	0	1	KGAF	
CS(=O)(=O)N1CCc2oc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3F)cc2C1	205928925	KSTLJAYKICLEBY-UHFFFAOYSA-N	501.584	3.412	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2SC)C1	299878492	JDZFHZDWAYDAMD-GGPKGHCWSA-N	506.669	3.329	0	1	KGAF	
COc1cc(OC)c2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1	586935252	HAHUOTNQORGZTN-IBGZPJMESA-N	539.662	3.082	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c[nH]c4c2ccc2ccccc24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587309321	QUCDAEWOTZDJAQ-GTWXUQJJSA-N	611.603	3.272	0	1	KGAF	
CCCC[C@H]1Cc2ccccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587312093	JLNGTUISGPZFNX-HDUJZERKSA-N	604.652	3.154	0	1	KGAF	
C[C@@H]1C[C@@H](c2ccccc2)C[C@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587314558	ZZLOZMPONLRANV-QJHIEARVSA-N	604.652	3.239	0	1	KGAF	
Cc1c(C)c2ccc(O[C@H](C)[C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(C)c2oc1=O	587316448	QXZAZKFCZHRSOM-MVOOKYPYSA-N	690.698	3.154	0	1	KGAF	
C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(Oc5cc(O)ccc5C(=O)[C@H]4c4ccc(F)cc4)C(=O)[C@@H]3C(=O)N21	587331762	JZVMTFIVTVZZNM-SGYXBERFSA-N	647.606	3.338	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2sc(Cl)cc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1	587410829	QDAITLKYARUAOS-UGKGYDQZSA-N	519.004	3.189	0	1	KGAF	
COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@]6(C)[C@@H]5CC[C@]41C)[C@H](C2)C3=O	587457116	ZMRBQQHIROMUHZ-CGKWYBIRSA-N	624.727	3.422	0	1	KGAF	
CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCNCC3)nc21	587726785	KQSLFXGXGGUSNI-RZFZLAGVSA-N	534.405	3.118	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1cncc2nc(C(C)(C)C)oc12	961951894	OWIQMHPLAKLAIZ-RNXOBYDBSA-N	555.635	3.301	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=O)[C@H](OC)[C@H](O[C@@H]2C[C@@H]3C[C@H](OC(=O)CCC)[C@]4(O)C(=O)O[C@@H](C[C@H](O)[C@@H]5C[C@H](C)[C@H](C/C=C\C=C\[C@H](C)C[C@H](C2)O3)O5)[C@H]4O)O[C@H]1C	1772584391	KIWWVCGNBUPTFW-JNAGJAJJSA-N	794.932	3.166	0	1	KGAF	
COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(CC(=O)c3ccc(S(C)(=O)=O)cc3)C2=O)cc1OC	1772641415	YLOAENGREMVRDR-UHFFFAOYSA-N	565.600	3.287	0	1	KGAF	
COC(=O)c1cc(OC)cc(O)c1C(=O)c1cc(C(C)=O)c(O)c(C(=O)c2c(O)cc(OC)cc2C(=O)OC)c1	1772654019	OVXXYJOLMCUHPO-UHFFFAOYSA-N	552.488	3.058	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCSc4nnnn4-c4ccc(F)c(F)c4F)CC3)c(F)cc2c1=O	1857554936	WHKHIIOIOZBSQJ-UHFFFAOYSA-N	617.585	3.398	0	1	KGAF	
COc1cc2c(O[C@H]3OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	1857641854	BKJXLGUSQKIEGG-PVHYRZNJSA-N	638.578	3.453	0	1	KGAF	
COc1ncc(-c2ccc3ncn(C[C@@H](C)C(N)=O)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl	1911571120	OZWFJIOGODEIRL-CYBMUJFWSA-N	545.980	3.182	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O)[C@H](CC(=O)O)Cc1cc[nH]c(=N)c1	2356293885	LUDNGCUFGCJAIQ-HAWZLYSZSA-N	655.745	3.147	0	1	KGAF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(COC(C)=O)[C@]3(OC(C)=O)[C@@H](O)C[C@]21C)C(C)C	2356633251	RHVLTXUOZDWYNE-QLONKXLFSA-N	592.770	3.057	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H](C)O[C@@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@]56O)[C@@H]4C[C@H]3O[C@]12O	2356670937	INVXRWZQRHPHRX-RCGRCXPHSA-N	546.657	3.002	0	1	KGAF	
CC(C)CC(=O)O[C@@H]1CCC[C@H](C=CC=C[C@H](O)C[C@H](OP(=O)(O)O)[C@](O)(C=C[C@@H]2OC(=O)C=C[C@@H]2C)CCN)C1	2356696689	LXYGDBPFEQEBRO-UYBHJREUSA-N	599.658	3.230	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC2CC2)O3)cc1	61947729	NQSPYJKPVOPOOO-DGUDUIIESA-N	531.675	3.058	0	3	KGAF	
COC(=O)[C@]12CCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)N1CCN(C(=O)c2ccco2)CC1	203456079	HBHPZQMYSSXDOR-JHOBJCJYSA-N	549.624	3.239	0	3	KGAF	
C[C@@](Cc1ccc(O)cc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)[C@H](O)c1ccccc1	26160318	CEYDBBQFSNUMDN-POHZHASSSA-N	522.642	3.455	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	26990452	KWJAFFUEDWUZAR-DJJGFCJYSA-N	649.833	3.041	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1	49823334	GMLDIOQYAKKXHD-VQPTUYDHSA-N	606.070	3.056	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3cc(Cl)ccc3OC)nc(NC[C@@H](C)O)c2cc1OC	82118151	PPGNYXIHKSTDBF-OAHLLOKOSA-N	518.014	3.310	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@H]([C@H]4CC[C@@H]3C4)N(Cc3ccc(F)c(F)c3)C1=O)N2	84610158	POXSEBOSMJMBJD-NUGMEJGNSA-N	578.619	3.118	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C	95692584	ZQFWKBSGTDYKBN-NXMSCROESA-N	530.597	3.449	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Oc1ccc2ccccc2c1	95818422	JATGFWCPGFHVCF-UMEGOILYSA-N	509.607	3.087	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95852511	LYUJQVQEHBFLOH-RQBNJVACSA-N	548.644	3.365	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC	96178617	YTGBNPLWRGBBLZ-HNFGZSDZSA-N	851.014	3.294	0	1	KGAF	
Cc1nc(-c2ccccn2)nc(NC[C@H](NCCCN2CCN(CCO)CC2)c2ccccc2)c1Cl	96271240	LBYCNMYKZOCLLW-DEOSSOPVSA-N	510.086	3.243	0	1	KGAF	
NC(=O)COc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2	101665046	XZAWEORYTJULSC-UHFFFAOYSA-N	539.516	3.096	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104330427	VPRVAEPWZRDGOU-LBNPDIFZSA-N	550.700	3.431	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104368574	LAUZSKAPNCTVQU-KAYWLYCHSA-N	614.143	3.427	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621229	VYJYNJMUPFWQAB-SXOMAYOGSA-N	591.661	3.441	0	1	KGAF	
NCCN(CCO)CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1	104935551	IJVZIDQQCRVTBM-OAHLLOKOSA-N	566.499	3.028	0	1	KGAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc4c(c3)OCO4)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1OC(C)=O	137105260	LKTVHWYLAFQHAX-KKPOPCGDSA-N	548.544	3.426	0	1	KGAF	
CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(-c3nnn[nH]3)ccc12	148105008	IQNILIVDEDCVPK-IERDGZPVSA-N	541.946	3.072	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	165734316	GDGILNSMXAZPNO-YTTGMZPUSA-N	674.843	3.178	0	1	KGAF	
Cc1c(O)cccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(C)(=O)=O)cc1)CC2	165823380	DAPZASSVIOLINT-UHFFFAOYSA-N	516.579	3.407	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](ON(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)C(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169289608	KTTQCATUEGIPJY-ZQRPHVBESA-N	856.963	3.225	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)COCCO)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169354952	ZVAKSYPLMNICSP-OEDNWNMQSA-N	956.007	3.296	0	1	KGAF	
CCCC[C@@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O	195266640	WKJPELRXTIGDFS-SPPRHIAJSA-N	790.012	3.478	0	1	KGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CNC(=O)/C=C/c7ccccc7)[C@@H](O[C@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2	253654758	DNAFRLCARBKFOZ-DDJSJOITSA-N	998.217	3.079	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1	299873701	AEMZPNWFJIVQMB-UBFVSLLYSA-N	516.598	3.187	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(C)(=O)=O)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586907409	HDIUYFRUPBOXDX-LTQHDYNRSA-N	614.761	3.364	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CNS(=O)(=O)c5ccc(F)c(F)c5F)[nH]c4c3)cc2)CC1	587135855	PYHLFPRKDKYSHJ-UHFFFAOYSA-N	572.613	3.458	0	1	KGAF	
CC[C@]1(Cc2ccccc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281811	JVCMXPXZUFWALM-CVIZDBQZSA-N	643.483	3.050	0	1	KGAF	
Nc1cc(Cl)ccc1[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285605	MWGHDZIHOUAXIV-WVTCYKEDSA-N	648.064	3.075	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(Cl)cc2)(c2ccc4nc(O)[nH]c4c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287077	VRVWCCDGHLZJIG-GVIVXNPMSA-N	689.073	3.075	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(F)cc2)(c2cccs2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587296008	YLQGCASDBPFDOP-YUFYRPNISA-N	622.623	3.040	0	1	KGAF	
C[C@]1(c2cccc(OCc3cn4ccccc4n3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587302586	OZTKWPQXYBLVHU-FKHDBAIDSA-N	682.682	3.038	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc4c(c2)CCN4Cc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587304021	WRXJEJJYFVVVSH-QPBKTWBUSA-N	653.684	3.200	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@](CF)([C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)CC2=O	587466196	MKFYOPAMUQXBLE-OHMZKJNFSA-N	629.682	3.433	0	1	KGAF	
CCOC(=O)C[C@]1(COCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587580406	CICNZWVWJXOGQI-PWUYWRBVSA-N	531.517	3.359	0	1	KGAF	
C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc(-n5cc(CN(C)C)nn5)c4s3)CC2)O1	653887138	PXTCAJTYUFQIHR-ZDUSSCGKSA-N	510.542	3.049	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CC(C)(C)Cc1oc(C)cc12	961946980	DCTWKOUAJKDECB-LNFMTQTQSA-N	529.637	3.496	0	1	KGAF	
O=C(O)CCOCCOCCNC(=O)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1	963194789	RIRFZIHVBULAQN-IRLDBZIGSA-N	558.937	3.285	0	1	KGAF	
COC(=O)CN1C=C[C@@]2(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c2ccc(C(F)(F)F)cc21	963667928	PLTGELHPMDYDAD-QRQMUESOSA-N	595.574	3.488	0	1	KGAF	
COc1ccc(-n2cc(COC[C@@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)cc1	1857534661	ZYCFHDXSMGEBAZ-QSWBVLJOSA-N	922.171	3.448	0	1	KGAF	
C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1	1857545851	GCBJLVPRJSOOME-UHFFFAOYSA-N	551.441	3.124	0	1	KGAF	
Cc1cc(C)n(CCC(=O)N[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1	1857570418	YHUNSCXIUSNVEH-OAHLLOKOSA-N	515.973	3.426	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CNC(=O)c3nc(C)c(C)nc3C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	1857749234	WDVDQTUXZDQPDL-QMCBZFENSA-N	619.627	3.105	0	1	KGAF	
CO[C@H](C[C@H](C)[C@H](O)C=CC=CCNC(=O)C(C)(C)[C@H](O)C(C)=CC=CCC=Cc1cnc(C)o1)[C@]1(O)[C@H](C)C(=O)N(C)[C@@]12C(=O)O[C@H]2C	2356626006	HJFUGGXMWBXPMX-HLAGFTLNSA-N	683.843	3.430	0	1	KGAF	
CO[C@@H]1C[C@H](C)CC(C)=C[C@H](C)[C@H](O)C[C@H]([C@H](C)[C@H](O)C(C)=C[C@@H]2CC[C@H](O)[C@H](O)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@@]2(O)O[C@H]1[C@H](OC)C[C@H]2C	2356696828	UOTBIMODICGSPR-VFLFSDCGSA-N	765.982	3.221	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](C)C=CC(C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@]2(O)CCC(=O)O[C@@H]3[C@@H]([C@@H]2OC(=O)c2ccccc2)[C@@]1(O)C[C@]3(C)OC(C)=O	2356737443	RQFYCDKVNJQUSN-YIUXNTKHSA-N	802.867	3.317	0	1	KGAF	
CN1C(=O)N(C)[C@]2(C1=O)c1[nH]c3ccccc3c1[C@H](O)[C@@]1(C(=O)N(C)C(=N)N1C)[C@@H]2c1c[nH]c2cc(Br)ccc12	2356787062	TXOZJCCISCZFLO-BNNAUXMVSA-N	604.465	3.039	0	1	KGAF	
CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	787338	REUGMHJIANJZKH-RPBOFIJWSA-N	527.065	3.209	0	1	KGAF	
CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	789160	YSLXPJJGTILRKG-MZYLBHOOSA-N	512.651	3.432	0	1	KGAF	
Cc1nn(C)c2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccc(F)cc4-c4ncco4)CC3)c12	13764603	FPZDPICFUSMQDJ-UHFFFAOYSA-N	520.613	3.397	0	1	KGAF	
CCN(CC)Cc1ccccc1N1CCC(N2CCc3c(C(N)=O)nn(-c4ccc(OC)cc4)c3C2=O)CC1	14969593	ITHCVPPZUXPRGP-UHFFFAOYSA-N	530.673	3.489	0	1	KGAF	
CCCCCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1	26182850	RIYUIUNKMCLGDL-OBLODUFISA-N	521.507	3.214	0	1	KGAF	
Cc1ccc(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)c(C(=O)NC(C)(C)C)c1	28771094	FKBIHVRNEQVVTP-RWSKJCERSA-N	623.754	3.376	0	1	KGAF	
CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2ccsc2)c1	42835367	LNTCQJOIHQZVHT-LGFFLQIISA-O	568.746	3.109	0	1	KGAF	
CN(C)CCCNC(=O)c1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)cc3)cc2)cn1C	49614140	VYKPAEDUIDEBHP-UHFFFAOYSA-N	682.826	3.462	0	1	KGAF	
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@@H]1CC[C@H](CN2CCOCC2)C1	73223625	JLRLJGRLKMITSJ-DLBZAZTESA-N	500.596	3.313	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2	82165589	CZCDGAMCQSYUBD-FTJBHMTQSA-N	520.674	3.172	0	1	KGAF	
CCc1ccccc1/C=C/C[C@H](C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	85491243	IEBZXOUZMARTNC-KPOBRPKFSA-N	702.757	3.187	0	1	KGAF	biogenic,in-vitro
C=CC1=C(C)[C@@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O	86041551	YPLJVRLRZHFNIJ-RNOQYBQRSA-N	630.698	3.124	0	1	KGAF	endogenous,in-man
CCC[C@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1	95544136	YQRXHHYPBWDIBF-VOIOCNMVSA-N	759.901	3.260	0	1	KGAF	
Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1	95555755	ABASOMNNYBMUGA-SONRMIBWSA-N	512.558	3.032	0	1	KGAF	
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	95556729	TYLVGQKNNUHXIP-QWCIHHNKSA-N	811.881	3.165	0	1	KGAF	
C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	95636048	JDRMNHOIHYWSFN-UGSFAPCESA-N	577.803	3.191	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2cccc3ccccc23)OCc2cn(nn2)CCCC1=O	95818326	SUQKGVARFDJMIR-OHUGHZGNSA-N	509.607	3.087	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95824932	WPRRAVISHZMZQM-HIRWGAFWSA-N	637.727	3.235	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95847726	WETDVZOOEYFCAX-GNBJCERTSA-N	526.634	3.297	0	1	KGAF	
CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95852387	UGHRLCJQQBYBPV-KKPNIWNPSA-N	512.651	3.349	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95860941	GWWYTGVCATXFJT-XFAGBWLFSA-N	567.108	3.411	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	100326120	SOXHCKDIJYAMKA-MPCDZSKCSA-N	625.766	3.158	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104378746	IIVYVOKKFWHOPS-VSGBNLITSA-N	593.725	3.082	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O	118527999	VNNVSLCPXHGTNE-UZUQRXQVSA-N	535.066	3.422	0	1	KGAF	
O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(C(=O)c2cccnc2Cl)CC1	146977818	NTDMHVWSUWRBHH-UHFFFAOYSA-N	509.969	3.025	0	1	KGAF	
O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1	150569128	XATUMTIXUAJCSA-UHFFFAOYSA-N	884.947	3.333	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169320516	LCLVBRUWZGKOPC-FYLPQQCHSA-N	760.937	3.305	0	1	KGAF	
CCC[C@@H]1C[C@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@@H](N[C@@H]3CCOC[C@@H]3OC)C[C@@H]2O1	169706015	AJCBTVQOEURVOB-JDAMQYKPSA-N	511.585	3.485	0	1	KGAF	
C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1	195395975	GGQZATUPSKWRKH-AIJGLDORSA-N	510.606	3.108	0	1	KGAF	
CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1	222080372	WCBVGJZCCYWJBP-VWLOTQADSA-N	726.777	3.130	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]34C)[C@]23O[C@H]13	255199286	BHBXSEJUUXUOLE-OYOWPSGPSA-N	712.841	3.354	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@@]5(CO3)[C@H](CC[C@@H]3[C@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]35C)[C@H]24)O[C@H](C)[C@H](O)[C@@H]1OC(C)=O	257482464	MHCWKKSYGWYURT-YCTLEAAXSA-N	981.183	3.164	0	1	KGAF	endogenous,in-man
Cc1cc(S(C)(=O)=O)nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc12	299864269	RDBDMDKGHUCBKR-UHFFFAOYSA-N	555.632	3.011	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@@H](O)c2ccccc2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	299880334	MCMXRSQXGBISAF-VBCUVWSKSA-N	525.646	3.327	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1	299882856	QKPMPZHUGIXXBM-MBXLBGHASA-N	525.115	3.108	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C	299887895	ZPMURLOGCDWWGT-XZZVZQAVSA-N	546.709	3.156	0	1	KGAF	
Cn1c2c(c3cc(Br)ccc31)CCC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282877	BWCOJVWHESCWBZ-XLVSDDPCSA-N	694.531	3.382	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1ccccc1C=O	587307523	OAHGGLVXEPRIGE-FBYUKEOBSA-N	686.666	3.037	0	1	KGAF	
COc1ccc([C@]2(c3ccccc3C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587310006	ZESSADPGFCAMJT-NVGCTPTOSA-N	642.657	3.157	0	1	KGAF	
COc1ccc(OC)c(Nc2ncc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)c1	587319658	NBMMKOPVVXIOOV-BSKNZGDFSA-N	694.715	3.029	0	1	KGAF	
Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21	653850193	SAZWUTUBXPYLSU-DEOSSOPVSA-N	591.713	3.425	0	1	KGAF	
COc1ccc2c(c1Br)[C@]1(CC2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961948359	GRYNRVIALNMVGO-JYUFKMNQSA-N	592.490	3.339	0	1	KGAF	
CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@]12c1cccc3c1C[C@@H](CNC(=O)OC(C)(C)C)N2C3	962640458	QVYJMAKDWQFXJK-PUIUQNQWSA-N	511.644	3.430	0	1	KGAF	
CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21	963171296	BHXHSQWVTKJUCY-HJPURHCSSA-N	509.912	3.416	0	1	KGAF	
Cc1nc(CN(C)C)nn1CC(=O)N1CCN(c2sc(C(F)(F)F)nc2-c2nc3ccccc3[nH]2)C[C@H]1C	1772569679	AUGOSSHNHBYQHS-CQSZACIVSA-N	547.611	3.404	0	1	KGAF	
COc1ccc(-n2cc(COC[C@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)cc1	1857563820	ZYCFHDXSMGEBAZ-AICJDKESSA-N	922.171	3.448	0	1	KGAF	
CCN(c1ccccc1)S(=O)(=O)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(OC[C@H](O)CO)cc1)=C2c1ccc(O)cc1	1857590999	SCOBLDOCMYHYHH-OUYCBEJASA-N	537.634	3.431	0	1	KGAF	
C[C@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O	1857621388	JGAQLDYDMSGDNB-GOSISDBHSA-N	523.411	3.022	0	1	KGAF	
Cc1cc(Nc2ccc3ccccc3c2)ccc1C(=O)Nc1cn(C(C)C)c(=O)n(C2(C(=O)N[C@H]3CC(=O)O[C@H]3O)CC2)c1=O	1857641111	BTGMTHBOODBMHN-SETSBSEESA-N	611.655	3.288	0	1	KGAF	
CC(=O)O[C@H]1[C@@]2(C)[C@H](OC(C)=O)[C@@](OC(C)=O)(C[C@@H]3C(=O)C(C)(C)[C@H](OC(C)=O)[C@H]32)[C@H](OC(C)=O)[C@@H]2[C@H](Oc3ccccc3)[C@H](C)C[C@@]21O	2356329759	LINXZMLYWAEFLT-JOSDDEKHSA-N	686.751	3.115	0	1	KGAF	
CO[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@@H](CCC(=O)c1ccc(OC(C)=O)c(OC(C)=O)c1)O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356444725	GJGVQYBUBAVMPV-ZTLYVOAMSA-N	846.788	3.207	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356523001	CJPXTIQVDVNIPQ-QLIUJYMFSA-N	627.827	3.182	0	1	KGAF	
CC(=CCCC(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	2356586931	SLPPUMWTJMNBCW-VTSMVEDESA-N	638.883	3.296	0	1	KGAF	
COc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(C(F)(F)F)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1	61921215	INWZTHJSHCUBJK-QTDDQOEGSA-N	501.505	3.151	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2	787873	JXPBAIZLXNLEMU-SHQCIBLASA-N	534.657	3.431	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C=CCOC1	14942900	LYPBPTICLJCIAA-VZWWNPRPSA-N	527.706	3.435	0	1	KGAF	
C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCN(S(C)(=O)=O)CC1	14971902	PHMHWEMXYJVODY-CPJSRVTESA-N	566.740	3.481	0	1	KGAF	
CCCCOC(=O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CC(=O)O)NC(=O)NCc1ccccc1	27861979	MXWOGCNBRODQON-NGDRWEMDSA-N	692.814	3.063	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O	28966038	UXCSNSOTUMWQCG-ZIUUJSQJSA-N	613.844	3.145	0	1	KGAF	
COC(=O)CN([C@H]1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1	29125502	GZPHCYJSTRJCEN-FQEVSTJZSA-N	587.079	3.460	0	1	KGAF	
CNC(=O)CN([C@@H]1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1	29125590	SGTJKWMCAVDHCK-HXUWFJFHSA-N	604.085	3.172	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1	42967365	TYSPZJVREGKCIO-MHZLTWQESA-N	620.751	3.077	0	1	KGAF	
CC(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O	58582001	LFNWSXGKAAHEMT-KRWDZBQOSA-N	512.777	3.164	0	1	KGAF	
O=S1(=O)Nc2c(cc(F)c(F)c2Nc2ccc(I)cc2F)OC[C@H](O)[C@H](O)CC12CC2	68267678	FENWEVRRFMFDBS-KGLIPLIRSA-N	570.327	3.231	0	1	KGAF	
CCN(CC)CCCNc1nc(NCC(C)(C)CNC(=O)c2cnccn2)nc2cc(OC)c(OC)cc12	82119481	WFTXHWFOODSGCD-UHFFFAOYSA-N	524.670	3.449	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC	82196680	OWLHOINAXDWZEW-FUTPGTCUSA-N	512.647	3.460	0	1	KGAF	
NC(=O)CCNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1	95538172	NLKWIAJYCMNCSM-FDXDWZSASA-N	834.075	3.353	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@H](OC)CN(C)C2=O	95681148	QLZPZBLSBLKARK-XMERXJNXSA-N	513.635	3.286	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc2cc(Br)ccc2S1(=O)=O	95726937	XKQPQQIDJYHFHG-XFQAVAEZSA-N	515.445	3.489	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95824014	JQTAMOVETDCWGS-URCRQUEMSA-N	589.649	3.376	0	1	KGAF	
C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	95852823	GAZXHMFIMHCKKU-IZXSZHORSA-N	576.760	3.381	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95862302	LKJDRHKGWARNGG-HLFMIMNKSA-N	513.595	3.024	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cn(C)cn2)CC1	95867807	WDKRTTJBBIHHEL-QHCPKHFHSA-N	582.658	3.353	0	1	KGAF	
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	100777700	VKJLHZZPVLQJKG-FTNWXZEASA-N	506.724	3.026	0	1	KGAF	endogenous,in-man
CN(C)CCOCCOC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	104964625	MBOMZTPJNPMSOZ-XMMPIXPASA-N	610.664	3.387	0	1	KGAF	
N=C(N)NCCC[C@@H]1N[C@H](CNC(=O)c2ccccc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O	118683709	WBKKFYBGSRVUDI-XCZPVHLTSA-N	526.685	3.071	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@H]2[C@@H](OC(=O)C=C(C)C)[C@@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C	169336120	FIJISNNFRZGICM-CZRDTRFSSA-N	805.915	3.076	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@@]54O)C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1	169362057	WDJUZGPOPHTGOT-MOGJZCKQSA-N	764.950	3.247	0	1	KGAF	
C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(=O)c-3c2O)[C@H](O)[C@H](OC(=O)N2CCCC2)[C@H]1OC(=O)N1CCCC1	169727665	AXYZTJNCWYAONR-APXYOUHJSA-N	626.615	3.215	0	1	KGAF	
COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1	204171697	MWLGIUCUYKLSHV-UHFFFAOYSA-N	511.604	3.076	0	1	KGAF	
COc1c([C@]23CCN(C)[C@@]4(CCC(=O)N4c4c(O)cccc42)C3=O)cc2c(c1OC)N[C@H]1CC[C@@]34C=CCN5CC[C@]21[C@]53OC(=O)C4	238771054	JASXJJXEHOULEE-KDVYMACKSA-N	638.721	3.168	0	1	KGAF	
CNC(=O)N(C)C(=O)O[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C	253701867	ZAKUNERYKHKCJD-CPNOVFLNSA-N	607.708	3.212	0	1	KGAF	
C[C@@H]1O[C@H](CC(=O)N(CC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	253704991	QPDQWAKVIALSEL-JPODCTBOSA-N	841.911	3.454	0	1	KGAF	
C[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@H](C)[C@H](O)C[C@@H](O)C[C@@H](O)CCC[C@H](O)C[C@H]1O	255263864	RXFPIRNYTBRDOG-YFSXEQDSSA-N	550.733	3.127	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4c2[nH]c2ccc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286868	PGHSQWCGXSIGLO-SRDYPNRQSA-N	680.504	3.372	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(Cl)ccc(Br)c2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292462	YCEWSFYGWJZNSG-BPVHMPAHSA-N	653.837	3.192	0	1	KGAF	
CCOc1cc(C)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C(C)C	587306433	JKAQNVXHJGLBSP-HJSWHDQHSA-N	622.667	3.468	0	1	KGAF	
Cc1c(C)c(C)c([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)c1C	587310844	MHSRTYRXHDVLIN-BIUVMLSKSA-N	606.668	3.353	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2scc(Br)c2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587313380	HACLXALQDJOCRS-FNTYRJBMSA-N	686.327	3.224	0	1	KGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@](/C=C(\C)NNC(N)=S)(C(F)(F)F)N2C(=O)OC(C)(C)C	962713877	NUXUXDJIDPMDRT-HEBQGLKUSA-N	532.560	3.476	0	1	KGAF	
COc1cc2c(cc1OC)[C@@]1(CCCc3nc(O)c(S(C)(=O)=O)cc31)N(C(=O)c1ccccc1N)CC2	963147706	RPKOLUHSNBXIOY-HHHXNRCGSA-N	523.611	3.069	0	1	KGAF	
COC(=O)c1ccc(=O)n(C[C@]2(c3ccc(Cl)cc3)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1	963686443	KQGZPOVCNVKGSQ-DRVYDUGISA-N	616.070	3.346	0	1	KGAF	
COc1cc(OC)nc(Oc2cc([C@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)ccc2OC)n1	963701749	INHMLZGOGUMWGR-MOMDTQCHSA-N	600.628	3.498	0	1	KGAF	
O=c1cc(-c2ccc(OS(=O)(=O)O)cc2)oc2cc(OS(=O)(=O)O)cc(OCCOc3cc(OS(=O)(=O)O)cc4oc(-c5ccc(OS(=O)(=O)O)cc5)cc(=O)c34)c12	1772579636	QBLHMLQELQZNCU-UHFFFAOYSA-N	886.774	3.418	0	1	KGAF	
CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O	1772600948	VMFTUMLATPKGCI-FRXPANAUSA-N	570.734	3.341	0	1	KGAF	
COc1ccc(S(=O)(=O)n2nnnc2-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(Cl)cc3Cl)c(OC)c2)cc1	1857536223	DGTHJWRSGJDCFM-SANMLTNESA-N	632.486	3.459	0	1	KGAF	
O=C(CS(=O)(=O)c1ccc(OCc2cccc(-c3ccccc3Cl)c2)cc1)NCCS(=O)(=O)O	1857645811	XDHZORHFDLRDJO-UHFFFAOYSA-N	524.016	3.364	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)[C@H](CCO)Oc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@@H](O)[C@@H]2CCO)cc(OC)c1O	2356359827	TUJVLTMEQUFNKW-IPGPLJGQSA-N	669.816	3.486	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@@]56O)[C@@]4(C)C[C@@H]3O[C@]21O	2356652431	CLKOLSXTLOJPSL-FESBLEDBSA-N	560.684	3.393	0	1	KGAF	
COc1ccc2c(c1O)[C@]13CC(=O)N(C)[C@@]14C[C@H]2O[C@]4(OC)[C@H](OC)[C@H](OC(=O)C=Cc1ccccc1)C3	2356782937	KOKWRSAOHLOSAI-QQLXXJJZSA-N	521.566	3.101	0	1	KGAF	
CO[C@@H]1[C@H](CO)O[C@H](O[C@@H]2CC3=C4[C@H](O)[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C=C[C@H](C)C(C)C)[C@H](NC(C)=O)[C@H]1O	2356807124	WDYVSHTYOLMIMV-XWRBUVKVSA-N	663.893	3.089	0	1	KGAF	
CC(=O)O[C@@H]1C=C(C)[C@H](OC(=O)C(C)C)[C@@H]2[C@H](OC(C)=O)[C@H](C)C[C@]2(O)C(=O)[C@H](C)C=CC(C)(C)[C@H]1OC(C)=O	2356822861	GGKQJKPLGLUFPB-YVGMPEIKSA-N	564.672	3.484	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)C[C@H](Cc2ccc3c(c2)=CCN=3)c2cc(O)ccc2-4)cc(CCCO)c1O	2356874234	YTZKIPGDGMOTAS-ZMUUVUEHSA-N	637.729	3.403	0	1	KGAF	
Cc1ccc(C(=O)N2[C@@H]3CN(C)C(=O)[C@@]2(Cc2ccccc2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)cc1	72104257	PQZDHWYAPNLZKH-FVCFNFBRSA-N	507.590	3.074	0	3	KGAF	
CCOC1=C2[C@@H](CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2cccs2)n2c(=O)n(-c3ccccc3)c(=O)n2C1	199356467	PALCBRJTEGSHEX-BWKNWUBXSA-N	550.662	3.462	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2	755887	JCPSMQWPUAIAAC-CLJLJLNGSA-N	520.674	3.172	0	1	KGAF	
CN(C(=O)[C@H](Cc1ccc(C(=N)NN)c(F)c1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1	26501137	FOXDLYNAIDWKIH-DEOSSOPVSA-N	511.623	3.058	0	1	KGAF	
O=C1C[C@@H](N2CCCCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1	28638943	ASEHDKSOPQBKAO-ODRDEDCPSA-N	648.808	3.025	0	1	KGAF	
CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCC(C)(C)CC3)CC2)C1	28949907	LNCCYFHBELRZJF-RRPNLBNLSA-N	585.809	3.497	0	1	KGAF	
NC(=O)C[C@H](NC(=O)C1(NC(=O)CCc2ccc(CP(=O)(O)O)cc2)CCCCC1)C(=O)NCCCc1cccc2ccccc12	29552798	RSAQUCMMMUZTEG-LJAQVGFWSA-N	650.713	3.378	0	1	KGAF	
C[C@H](N[P@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1)C(=O)OC1CCC1	49784031	KASPLZVOWOFVTP-ALGQTYJUSA-N	532.469	3.437	0	1	KGAF	
CCCC(=O)N1C(=O)[C@]2(SC[C@H]3C(=O)N(Cc4cc(OC)c(OC)c(OC)c4)C(=O)N32)c2cc(C)ccc21	66252094	PJRFWUINORHLNZ-UZTOHYMASA-N	539.610	3.427	0	1	KGAF	
CCCC[C@@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)(C)CC)C(=O)O1	70455508	IESLPZFJVNUONQ-DGJRGIMWSA-N	501.668	3.281	0	1	KGAF	biogenic,in-vitro
COc1cc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc(OC)c1	82197683	MHJOACORXVKEFK-BDYUSTAISA-N	518.614	3.085	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82199301	XCKRPTPWJCIOSZ-UPVQGACJSA-N	514.619	3.480	0	1	KGAF	
COc1cc([C@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)cc(CCCO)c1O	85568190	RXYFETOOCVXQKM-RNWIMVQKSA-N	508.567	3.205	0	1	KGAF	biogenic,in-vitro
CC1(C)C[C@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O[C@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C(=O)O)C[C@@H]1O	85939777	JAJHTUPNVRLALX-ZOMCOHDGSA-N	650.850	3.001	0	1	KGAF	in-man
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2OC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95611010	LGXZRUCLKTYXCG-FNXNHBCWSA-N	737.928	3.317	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1	95901501	FJJBSMMGLKBUIQ-RYFPDZNGSA-N	503.555	3.043	0	1	KGAF	
O[C@](CN1CCN(CCCSc2nnc(-c3ccccc3F)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F	103237418	MIUORJPILCWCQU-AREMUKBSSA-N	559.618	3.433	0	1	KGAF	
COc1ccc(OC)c(CC(=O)NCC2CCN(c3nc(N[C@@H]4CCCCNC4=O)c4cc(OC)c(OC)cc4n3)CC2)c1	105134749	HLGPIXWPQREQJP-XMMPIXPASA-N	606.724	3.320	0	1	KGAF	
O=C(c1nn([C@@H]2CCC[C@H](C(=O)N3CCCCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112940085	CYJSBMVDFDOPHN-VQTJNVASSA-N	526.659	3.054	0	1	KGAF	
COC(=O)c1ccc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c(F)c1	118805120	DOQYUPHVZXUNLS-UHFFFAOYSA-N	557.590	3.368	0	1	KGAF	
CN(C)CCN(C)CC1CCN(c2nc(N3CC[C@H](C(N)=O)C3)nc3scc(-c4ccccc4)c23)CC1	146574916	FTVLWTPTZVOACU-QFIPXVFZSA-N	521.735	3.380	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C	169713297	URGZJJZACMROIV-PWQFJFQVSA-N	826.045	3.434	0	1	KGAF	
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C[C@@H]3COB(O)C3)S(C)(=O)=O)c(C3CC3)cc12	200601338	YJJYFRANFSBQGD-CQSZACIVSA-N	500.357	3.369	0	1	KGAF	
C[C@H](CC[C@](C)(O)C(C)(C)C)[C@@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2O)C(C)(C)[C@@H]1CC3	253664537	FWFBFASIWFTQFR-SIXDQUMNSA-N	827.062	3.023	0	1	KGAF	
CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C	257550293	TZCNBGOTFQYFAL-DABHOGECSA-N	736.984	3.449	0	1	KGAF	endogenous,in-man
C[C@@H]1C[C@H]2O[C@@H]2C=CC=C/C(=N\OCC(=O)NCc2cccnc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	299808100	LQGXXJLULAVNOV-UYKZIDLFSA-N	527.961	3.207	0	1	KGAF	
O=C(O)CCC(=O)N1CCN(c2ccc(Nc3ncc(Br)c(NC[C@@H]4CCCO4)n3)cc2)CC1	299851576	GVIHZLYZHGIPNZ-SFHVURJKSA-N	533.427	3.087	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1	299880936	NDDOMQIHBHQVLI-JWIXAFDLSA-N	509.647	3.475	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)c(Cl)nc2[nH]1	587231909	XRIDJNBTDVAJOB-UHFFFAOYSA-N	683.627	3.465	0	1	KGAF	
COc1cc(CCC(F)(F)F)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587291228	NNMHZZGSOAVQJG-JQEKMVKZSA-N	678.609	3.149	0	1	KGAF	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4[C@@]5(Oc6cc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc7c6C(=O)[C@H]5[C@@H](c5ccc(O)cc5)O7)C(=O)CC[C@]34C)[C@@H]1CCC2=O	587314016	XCWAQVKGGLDBAF-AOFWMZQPSA-N	718.796	3.426	0	1	KGAF	
COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587762660	ZDZSAFLWVPSSAS-BIAONLRJSA-N	589.462	3.435	0	1	KGAF	
COC(=O)C(=O)C[C@@]1(c2ccc(Cl)c(Cl)c2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961955680	VTVGUQRGCYAVPZ-ZBKIVJSUSA-N	626.493	3.061	0	1	KGAF	
CN(C)CCCC[C@H](NS(=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C)C(=O)O	1772587247	DCLUNENWFFCBQD-BXOWXZKISA-N	542.787	3.266	0	1	KGAF	
CCOP(=O)(OCC)[C@@H]1C[C@H](Cn2c(=O)n(C(=O)c3cccc(F)c3)c(=O)c3ccccc32)ON1C	1772633963	PWXRVQQTFIZEHB-WIYYLYMNSA-N	519.466	3.219	0	1	KGAF	
C[C@@H](OCc1ccccc1)C(=O)O[C@H](C)[C@H](NC(=O)c1ncccc1O)C(=O)NCCCC(=O)OCc1ccccc1	1857652995	OASCBFQBOZDEMG-LOYIFYEOSA-N	577.634	3.062	0	1	KGAF	
CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]1[C@]2(C)CC[C@@H](OC(C)=O)[C@@]1(C)COC(C)=O	2356332983	LJJAQHAGUJRDBC-GKXVCPPLSA-N	540.650	3.107	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@H](C)[C@@]13OC(C)(C)[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(=O)c1ccoc1)[C@@H]3OC(C)=O	2356395362	OKTFNZXXCUYYLC-XKOYYAPJSA-N	674.652	3.185	0	1	KGAF	
COc1cc2c(c(OC)c1)[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H](c3ccccc3)[C@@]1(c1ccc(OC)c(OC)c1)C2	2356507250	RFZDMRXQEZZIKZ-IJHCIXCGSA-N	533.621	3.265	0	1	KGAF	
COc1ccc(C[C@@H]2NC(=O)[C@]34OC(=O)OC=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]3[C@@H](O)C(C)=C(C)[C@@H]24)cc1	2356688280	UKXQRSOMKIGRCJ-QQIUXBOASA-N	525.598	3.001	0	1	KGAF	
CC[C@H](O)[C@@H]1[C@@H]2CC[C@H](c3ccccc3)[C@@H]2C[C@@H]2[C@H]3C(=CCCN12)OC(=C1OC(=O)C(CO)=C1OC)[C@H]3CO	2356742749	XZPGZUDLMJNSEP-HYUNFEAHSA-N	537.653	3.214	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccc(O)cc3)[C@@]3(C)[C@@]4(O)CC[C@]3(O)C(C)=O)C2)O[C@@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1	2356768787	WGZKRZVIAILPPK-ODUYCQROSA-N	788.928	3.471	0	1	KGAF	
C[C@]1(CO)C[C@@H]2CCC[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5Cc5cnc[nH]5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]2(C)[C@@]13C	2356772845	KJIPCGVAGOVUBJ-BYKVAQQXSA-N	854.095	3.335	0	1	KGAF	
CC(=C[C@@H]1[C@H](C(C)=CC[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C(C)=C[C@]2(C)C[C@H](O)[C@H](O)[C@@H](C)[C@@H]12)C(=O)O	2356805410	VICVGFPMYWBHGB-RMXXBAFXSA-N	566.776	3.446	0	1	KGAF	
C[C@H](CCC(=O)N[C@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356835440	KRXFBWAVDGDSRN-GCTBTKEXSA-N	507.668	3.437	0	1	KGAF	
CCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@H](C2=CCNC(N)=C2)[C@H](CO)Cc2ccc[nH]2)c1	2356862180	UXPQEBLKCOZFNV-KYRCITSNSA-N	597.753	3.004	0	1	KGAF	
COC(=O)[C@]12CCCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2	199244769	OIZIJLYVSGMSGP-QNLPTKCRSA-N	581.710	3.183	0	3	KGAF	
O=C(O)CCCCCCCCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12	13731283	XEGNAKUUGFDEDS-UHFFFAOYSA-N	503.551	3.183	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)Cc1ccc(CCCCn2ccnc2C)cc1)C(=O)NCCC1CCCCC1	27211861	SPMCOSQUPFGTBC-ACHIHNKUSA-N	638.854	3.112	0	1	KGAF	
C[C@@H](N[C@@H]1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](N)Cc2ccccn2)CC1	28134522	DVKVPUUOBURZAC-KCHDQCRPSA-N	618.226	3.084	0	1	KGAF	
COc1cc([C@H]2SC[C@@H]3C(=O)N4[C@@H](CS[C@@H]4c4cc(OC)c(OC)c(OC)c4)C(=O)N32)cc(OC)c1OC	43569705	BSESKALUIYIAGI-XGUCQAHOSA-N	562.666	3.337	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@@H](CO[P@]3(=O)OCc4cccc(CCC(=O)OC(C)(C)C)c4O3)O2)c(=O)[nH]c1=O	58596586	GBAQJROIWBIAHA-VDJZXUGASA-N	520.475	3.307	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1	66073854	DACIBDDZOMBBTM-CVWSBMTFSA-N	607.580	3.103	0	1	KGAF	
CCCS(=O)(=O)[C@@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@](NC(C)=O)([C@@H](C)CC)C2=O)C1	82137986	KKMCDUNMVHVGEW-ZMGDXGDRSA-N	704.881	3.063	0	1	KGAF	
CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)ccc1OC	82197898	RQEZOBMHALEBRP-AHWVRZQESA-N	532.641	3.475	0	1	KGAF	
O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21	84710973	GFOFSWUKCXORBM-OUTSHDOLSA-N	558.589	3.168	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95809247	KXWRGXLXIQTPBT-SGQNLQFHSA-N	683.832	3.071	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95859898	LZNPRJDEOAAYQM-SAHWJRBASA-N	550.616	3.323	0	1	KGAF	
NCCCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	104349900	NBFAPVXZNNTWIE-WUFINQPMSA-N	549.716	3.129	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104542934	RLQVHZUSFYPMNN-UIOOFZCWSA-N	541.645	3.075	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1	104621479	QQDCZRWWYAKWBK-AYRHNUGRSA-N	546.624	3.196	0	1	KGAF	
CO[C@@]1(CC[C@H](C)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	118936832	BDENGJXHUIIQRH-SMBDNCRRSA-N	608.813	3.435	0	1	KGAF	endogenous,in-man
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cc(C(=O)N3CCOCC3)cc(Cl)c2F)c2ccccc21	148191409	HYKJPBGRVBIIKL-VGSWGCGISA-N	588.999	3.094	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1	169318084	WYFXWUPYXCJJHI-PFWNJJJFSA-N	771.960	3.436	0	1	KGAF	
Cc1ccccc1NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	169326418	IPCYTZBCFJQCQL-CUPIEXAXSA-N	812.925	3.171	0	1	KGAF	
CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)[C@@H](C)[C@H](c4ccccc4)C3=O)CC[C@H](OC)[C@]34[C@H]2[C@H](OC)[C@](O)([C@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC	169364276	CWUXIRDQYHRHHP-AZWBVDTISA-N	758.909	3.429	0	1	KGAF	
CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@H]1[C@@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](OC)[C@H]24	169364475	KOWWOODYPWDWOJ-OJSJNZFKSA-N	694.822	3.055	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H](C(=O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	169365261	XNUFNIAXGFHYDR-PCBJFIFXSA-N	592.689	3.260	0	1	KGAF	
COCCOCO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C	194999856	VEPRTCLPNWCXAQ-BHTWEZHOSA-N	581.710	3.441	0	1	KGAF	
CN(C)c1ccc2ccc(S(=O)(=O)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc2n1	195374853	UGSCYOQTKNVPEV-ZJIRYJRMSA-N	756.970	3.275	0	1	KGAF	
Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)N(CCNS(C)(=O)=O)Cc2ccc(Cl)cc2)c1	205405345	YANIIXBBPMCMCO-RUZDIDTESA-N	506.068	3.068	0	1	KGAF	
Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(N5CCOCC5)c4)cn3n2)c1N1CCN(C(=O)c2ccon2)CC1	209696118	GMSYHVJIZPBZNV-UHFFFAOYSA-N	677.701	3.370	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccc(Cl)cc2[C@@H]1C(=O)Nc1c(F)cccc1F)C(C)C	211039106	WGBUPYUICPSVDW-PRPYNDMISA-N	506.981	3.431	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1[CH][C@@H]2C[C@H](C)[C@@](C)(O)C[C@H]3[CH][C@@H](OC)[C@H](OC)[C@H](OC)[C@H]3[C@@H]2[C@@H](OC)[C@H]1OC	255193062	AFSSYVMNZRKOPC-FNQFQKDASA-N	510.668	3.021	0	1	KGAF	
C=C1[C@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)C=C[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@H]2[C@H]1OC(C)=O	299807692	WXZRPPMGAJJYMG-GROBIIHOSA-N	578.655	3.419	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)[nH]c4c3)cc2)CC1	587046215	ZTYDOBMZRFNHCE-QVJBFNAFSA-N	883.126	3.047	0	1	KGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5nc(Cl)c[nH]c-5n4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587177489	ZUCHXAJHKSVVFF-AOOOYVTPSA-N	500.941	3.322	0	1	KGAF	
CC[C@H](C)n1ncc(I)c1-c1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1	587179795	AEKGNPZYAFEGSM-LBPRGKRZSA-N	515.377	3.023	0	1	KGAF	
COCCOCOc1cc2c(cc1F)C1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc(F)c(OCOCCOC)cc1O2	587291609	AGDBUOAYPLONKB-JYAYQTGLSA-N	856.777	3.222	0	1	KGAF	
CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	587562056	XNIICAZNGYHGEQ-PQGRMKBBSA-N	551.640	3.232	0	1	KGAF	
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@]31Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587580954	UGLMTUIYZLAVJI-RKNAPYOGSA-N	709.704	3.400	0	1	KGAF	
Nc1cccc(S(=O)(=O)n2cc(C(=O)N3CCN(C(=O)c4coc5ccccc5c4=O)CC3)c3ccccc32)c1	653784923	ZBOLCPDDSOIZIV-UHFFFAOYSA-N	556.600	3.165	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1[C@H]1CCN(C(=O)OCc2ccccc2)C1	962048084	WCGFOJLDQBFAJN-ABYARXGNSA-N	584.673	3.078	0	1	KGAF	
COc1ccc2c(c1OC)[C@@]1(CC[C@@]3(O)[C@H]4C(=O)c5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]1O6)N(C)[C@H](C)C2	962572717	QGMPEOJRPMXMPM-MCVMVNEISA-N	546.664	3.386	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O	1857742311	LWBFDADHSVYUPS-HSSTWZTDSA-N	738.956	3.242	0	1	KGAF	
CCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)[C@H](OC(C)=O)[C@]2(O)C[C@](C)(OC(C)=O)[C@@H]3OC(=O)CC[C@@]1(O)[C@H](OC(=O)c1ccccc1)[C@H]32	2356320930	ZHFSHSINQXHDKT-ZCNDEWKDSA-N	788.840	3.071	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H](OC(C)=O)[C@H]([C@H](C)CC[C@@H](O)C(C)(C)O)[C@]3(C)CC[C@@]23C[C@]32CC[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(C)(C)[C@H]12	2356516880	NJIQQXHLXWPSBN-NTTMFORRSA-N	738.956	3.242	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]34C)C2(C)C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356522461	IAPWMCFBEVZNPT-SGTMWLMYSA-N	823.030	3.151	0	1	KGAF	
CN(CCOC(=O)c1cc2ccccc2o1)[C@@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1	96020489	XRUWULPZFQUCLE-OAQYLSRUSA-N	544.033	3.029	0	3	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@]5(C)O[C@H]5C)[C@@]5(C)C[C@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2	299872561	BUVRFGBECZFCRL-ZZZJNLDHSA-N	844.904	3.345	0	3	KGAF	in-vitro
CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	15942177	NYKHOKYMCTYWAW-KCIRMXFQSA-N	522.690	3.183	0	1	KGAF	
CC(C)(N)C(=O)N[C@H](COCc1ccc(F)c(F)c1)C(=O)N1CCC2=NN(C(C)(C)C)C(=O)[C@]2(Cc2ccccc2)C1	26984751	HOIUDRXSGSZSMJ-WBBHLRKXSA-N	583.680	3.162	0	1	KGAF	
CCCc1nnn(CC(I)=C(I)I)n1	27635762	NTFPOZFLSRSRRB-UHFFFAOYSA-N	529.889	3.100	0	1	KGAF	
O=S(=O)(NCCc1ccc(Cl)c(Cl)c1)NS(=O)(=O)NCCc1ccc(Cl)c(Cl)c1	28022328	YROUGTVENLEHKW-UHFFFAOYSA-N	521.275	3.344	0	1	KGAF	
O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1	28827312	LDJSYAUKRKXILX-FYYLOGMGSA-N	502.619	3.256	0	1	KGAF	
CCC1([C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C2=C3[C@@H](C=C(Cc4ccncc4)CC34CCCC4)C(=O)O2)CCCC1	85507588	KRDDQHZTYSKLAL-WOORMUNHSA-N	712.866	3.210	0	1	KGAF	biogenic,in-vitro
Cc1ccccc1-n1c(Cn2nc(-c3cnn(CCO)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O	88345935	ISKFTPLVPSNABN-UHFFFAOYSA-N	506.570	3.234	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O	95557048	QIPZHWXETDCSIF-PCFUYWRPSA-N	854.110	3.364	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)(C)C	95608322	KRISBXWBBVUZGV-PRUOOZJCSA-N	810.046	3.119	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95679996	WBYCNNPPGDBHRL-RYUVBPIJSA-N	526.590	3.412	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Nc1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O	95690408	CWZWGWHFCUYAPQ-QZTZHPFYSA-N	530.597	3.449	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95848012	ZIDNVUAEHJIKAZ-LEHBWIKQSA-N	641.168	3.286	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95861006	GVLZCCFCUIIGJF-FUMQJTLXSA-N	555.632	3.329	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104373561	FNQYBEYGMASAAD-VSGBNLITSA-N	607.752	3.390	0	1	KGAF	
COc1cc(CNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc(OC)c1OC	104507902	PGOBSLYCTPKCKG-UPVQGACJSA-N	534.613	3.051	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	104542893	VWUDGEHUBYHSEX-JWQCQUIFSA-N	541.645	3.075	0	1	KGAF	
CCOC(=O)CCCC(=O)N1CCc2c(c(O)nc3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1	105229864	OZRPKMCVVXOXFD-UHFFFAOYSA-N	545.596	3.331	0	1	KGAF	
NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(C(F)(F)F)cc2)n1	114056325	FOBFRMXCFWFLRI-OAQYLSRUSA-N	507.472	3.349	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC([C@@H]1C(=O)[C@@H]3CCCCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)=N2	169686374	JFSHEWWTWNTZAT-NWSQWKLXSA-N	576.672	3.086	0	1	KGAF	
COc1cc(/C=C\C(=O)N(CCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)CCCNC(C)=O)ccc1O	206057612	WIGHPTFHXKHCHN-ITAGJCAXSA-N	539.629	3.093	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC	224560747	QBUJVJYBUBYHAE-BJWAEJRESA-N	816.123	3.238	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O[C@H](OCC(=O)O)[C@@H](O)C(=O)O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	257394706	CGACRJSIKAAWCW-UFIYHPKMSA-N	810.931	3.020	0	1	KGAF	endogenous,in-man
CC(=O)O[C@@H]1C[C@H]2[C@H](OC(=O)c3cccnc3)[C@@]3(OC2(C)C)[C@](C)(O)C[C@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@@]13C	257569542	VOPIONKNVUFWFB-HJYIQLJPSA-N	579.646	3.253	0	1	KGAF	
O=P(O)(O)C(CCc1c([C@H]2Nc3ccccc3[C@@H]2CCC(P(=O)(O)O)P(=O)(O)O)[nH]c2ccccc12)P(=O)(O)O	473136436	RLCHHNQETDQXMK-BTYIYWSLSA-N	638.380	3.494	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccnc(OC)c4[nH]3)c2)cc1	586952007	DGSHXIMCONFHCK-KTKRTIGZSA-N	564.624	3.264	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc5c(cc4[nH]3)OCC(=O)N5)c2)cc1	586952641	JOUGIVXLUSMDMS-HJWRWDBZSA-N	604.645	3.192	0	1	KGAF	
CCCCOc1c(Cl)cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587286525	ZCMUGXXMUMOVOQ-PMZIPTTOSA-N	659.084	3.478	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4cc(SC(F)F)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289906	RCHOAJKVEPQUNZ-HRISKUTGSA-N	644.645	3.442	0	1	KGAF	
CC[C@]1(c2cc(F)cc(Br)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293506	ISFZSXXSQVAEQF-VYXARDAWSA-N	647.446	3.103	0	1	KGAF	
Cc1nc(Nc2ccc(F)cc2)sc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293723	OCYVYQKXFNKDIK-DPGCGNRYSA-N	666.680	3.459	0	1	KGAF	
Cc1ccc([C@@]2(c3[nH]c4ccccc4c3N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587303806	MDECVVDGCMCWNI-NPEPVRPVSA-N	666.683	3.212	0	1	KGAF	
COC(=O)c1ccc(-c2cccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587307051	LOHQNHBSAXWMRB-DPCMOAADSA-N	656.640	3.091	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2csc(-c4cccc(Cl)c4)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317863	FBOLXQRJLHNXAW-MZDYBEBFSA-N	640.066	3.414	0	1	KGAF	
CN1[C@@H](C(=O)Nc2ccc(O)cn2)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O	587530734	HFEXPPKHZFHIQK-AHKZPQOWSA-N	519.579	3.168	0	1	KGAF	
CCc1cc(-c2noc(-c3cnc(OC)c(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	653846590	RSDGUDXZOFYEMH-NRFANRHFSA-N	510.591	3.184	0	1	KGAF	
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(N3CCN(C(=O)CO)CC3)cc2OC)n1	1772603420	SFKOLTOIRPVPKB-UHFFFAOYSA-N	658.682	3.309	0	1	KGAF	
CN1CCC[C@@H]1c1cncc(-c2cn(CCOCCOCCOCCn3cc(-c4cncc([C@H]5CCCN5C)c4)nn3)nn2)c1	1857548304	PFMSZIDRDITHQX-ROJLCIKYSA-N	616.771	3.277	0	1	KGAF	
COc1cc(C(=O)NC2CCNCC2)c(F)cc1N=c1[nH]c(=Nc2ccccc2P(C)(C)=O)c2cc[nH]c2[nH]1	1857599822	RQPYMLGSJFTMAE-UHFFFAOYSA-N	551.563	3.166	0	1	KGAF	
COC(=O)c1cc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)ncc1C(F)(F)F	1857612460	MQTDFMBUSOBXJP-GOSISDBHSA-N	507.391	3.086	0	1	KGAF	
O=c1n(S(=O)(=O)c2cccc(C(F)(F)F)c2)ccn1S(=O)(=O)c1cccc(C(F)(F)F)c1	1857613894	MKCODMADRDKDRX-UHFFFAOYSA-N	500.398	3.161	0	1	KGAF	
CO[C@]12O[C@H]3C[C@@]4(C)C(=C[C@H]3O[C@@H](O[C@H](C)[C@@H]1O)[C@@H]2O)CC[C@@H]1[C@@H]4CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O	1857623600	MPNWICWZBYJUOX-FWDDTQMGSA-N	558.668	3.004	0	1	KGAF	
CC(C)C[C@@H]1C(=O)O[C@H]([C@H](C)CCCC[C@H](C)O)C[C@H](O)[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	2356326116	UZCOJEWMPWMEGB-VSRJXKGTSA-N	532.722	3.477	0	1	KGAF	
CN1C(=N)N[C@]2(Cc3c([nH]c4cc(Br)ccc34)[C@]3(C(=O)N(C)C(=N)N3C)[C@@H]2c2c[nH]c3ccccc23)C1=O	2356466946	XQGLUJQIRITWAM-PHXCCWLDSA-N	573.455	3.021	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@H]2C[C@@H](O)CC3=CC[C@@H]4[C@H](CC[C@]5(C)[C@H]4C[C@H]4O[C@@]6(CC[C@@H](C)CO6)[C@H](C)[C@@H]45)[C@]32C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356621632	KYEPMUXDDWZMLX-AMEFYHHWSA-N	865.023	3.073	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1OC[C@]23[C@H]4C(=O)C[C@]5(C)[C@H](c6ccoc6)C(=O)C[C@H]5[C@]4(C)[C@H](O)C[C@H]2[C@@]1(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3O	2356768432	PGTAYRVRANEPEM-TTWJSQGSSA-N	658.741	3.111	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]3(C)[C@@H]([C@@H](C)OC(C)=O)CC[C@@]43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356784035	MYNYJQCOFLMCEM-UQNZOFDRSA-N	802.955	3.188	0	1	KGAF	
CC=C1CN2[C@H]3C[C@H]1[C@@]1(C(=O)OC)[C@H]2C[C@@]2(c4cc(O)ccc4N(C)[C@@H]32)[C@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1	2356855147	QZYBQHBBKYUFTE-GMVGDMOSSA-N	576.646	3.296	0	1	KGAF	
COc1ccc(CN2C(=O)[C@H](CC(=O)NCCCN(C)C)CC(C(=O)N(C(C)C)C(C)C)=C2C)cc1	61921647	LYFONXHSVFAVAA-QHCPKHFHSA-N	500.684	3.421	0	3	KGAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)c(OC)c3)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1O	14687626	OWHOEKLNSDNYTQ-IDAMAFBJSA-N	522.550	3.144	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O	26176382	VLLLITYCMXJBJW-VBGYTGMPSA-N	521.507	3.070	0	1	KGAF	
COc1cccc(N2CCN(c3ccc(C[C@H](NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(C)cc4)C(=O)O)cc3)CC2)c1	28978618	FPQBJCFWZGCTHD-KYJUHHDHSA-N	606.745	3.295	0	1	KGAF	
CCOC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@H](C)CC	36295323	CLNVJQAYQULTSY-NJKFVAIMSA-N	529.719	3.302	0	1	KGAF	
O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1C(=O)NCC1CC1)Nc1ccc(-n2ccccc2=O)cc1F	38994714	LRFNMAKOTZSBFP-UTKZUKDTSA-N	572.062	3.029	0	1	KGAF	in-vitro
COc1cc2c(cc1OC)[C@@H](CC(=O)NCCc1ccc(C3=NCCN3)cc1)N(S(=O)(=O)c1ccc(C)cc1)CC2	44281843	PRHQWTQLZYATIB-HHHXNRCGSA-N	576.719	3.399	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3cc(F)ccc3F)C1=O)N2	53246432	FHVHFBIAKSCACU-UICDGQQBSA-N	578.619	3.118	0	1	KGAF	
CC1(C)CN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC[C@H]1CNS(=O)(=O)C(F)(F)F	64528470	LDUJMRHXJPYKFT-KRWDZBQOSA-N	611.661	3.493	0	1	KGAF	
CC[C@H]1CN(c2ncc(C(=O)NC(C)(C)C)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1	73160897	BJYRCSZRYLMYPY-INIZCTEOSA-N	563.534	3.494	0	1	KGAF	
CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(C)c1)CC3	82201007	FOOBHBVNIVFGAF-HXUWFJFHSA-N	505.619	3.040	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)c3ccco3)C2)c1	82214033	PWIUFQFWNORTEV-VXKWHMMOSA-N	524.570	3.430	0	1	KGAF	
C[C@@H]1O[C@@H](CC(=O)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O	95610207	QPDQWAKVIALSEL-WXMRFWRLSA-N	841.911	3.454	0	1	KGAF	
CN(C)c1ccc2ccc(S(=O)(=O)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc2n1	95612160	UGSCYOQTKNVPEV-UCKREYAFSA-N	756.970	3.275	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95856471	UUDWFZMIZJDDQS-DPOKWSEZSA-N	585.683	3.476	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95861100	VPWIZKHQYUSQSD-URCRQUEMSA-N	546.624	3.415	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(CC2CCOCC2)C1	95867554	YGYSTBHWEFBZQP-RUZDIDTESA-N	507.606	3.495	0	1	KGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1	95891984	QLGZFZUBHHPYSN-UNWVZKJWSA-N	515.632	3.093	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2	95901241	SYKSVSITXQFCEU-HXMVMFLPSA-N	523.586	3.180	0	1	KGAF	
COc1ccccc1N1CCN(CCCCn2ncc(N3CCN(C[C@@H]4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1	96903426	XYROPSFBFQKSKE-RUZDIDTESA-N	609.171	3.470	0	1	KGAF	
COc1c(C2(C(F)F)CC2)cc(-n2ccc(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12	103268740	TYQDKANBQOIYOF-UHFFFAOYSA-N	528.537	3.418	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccoc4)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	105126023	BHGBHOSIKRMKBZ-UHFFFAOYSA-N	590.681	3.464	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	165666105	IAMGHHWAHBPUMU-CUXDRXKNSA-N	675.893	3.447	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@H]1CCCCOB1O	195351172	ISGLBYFEGXFIEK-CBRSEMLDSA-N	630.523	3.036	0	1	KGAF	
COC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC	253752312	KTXGACXSTRPXFW-CNRTYXRBSA-N	981.943	3.361	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](O)[C@]4(C)[C@@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1	255253011	OGRJAJSHHHYREO-LPLYTIDISA-N	927.135	3.202	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O	255259421	PKYCKHLMHMYUBV-VZPZNSQGSA-N	758.902	3.112	0	1	KGAF	
C[C@]1(c2ccccc2NC(=O)Oc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294561	GVUHDRXNWNOIMI-DPCMOAADSA-N	671.655	3.422	0	1	KGAF	
CCCCCC1CCC2(CC1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587311299	BWXAAZPQHKCSRS-IKIRWDHASA-N	584.662	3.405	0	1	KGAF	
C[C@]1([C@@H]2C[C@H]2c2ccc(Cl)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316901	IFNCOHLITADXQZ-UXBAYFOQSA-N	617.072	3.173	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3CCC(C(N)=O)CC3)nc12	587591462	VRKMCWVUWHIRJD-OFVILXPXSA-N	526.549	3.113	0	1	KGAF	
COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587759386	KQSQYGOZPCASAR-FWYXIZJBSA-N	589.462	3.435	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1	587821528	ISNNJFPBKBILJI-WEKABOSCSA-N	590.530	3.291	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1	587845707	RXMWZAOYRADJDZ-DXHOUVOYSA-N	545.434	3.402	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)cc1	587944572	DTWAOIXMEFQBJR-BPOWZMRMSA-N	834.740	3.365	0	1	KGAF	
CCOC(=O)[C@@H]1CNC(=O)[C@@]12c1ccoc1C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21	963195346	LFNNXGWKUHWHNI-SBZVUBOMSA-N	530.533	3.044	0	1	KGAF	
O=C(O)c1ccc(NC(=O)[C@H]2c3cccc(C(=O)N4CCOCC4)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1	1772622827	ZPVAFFQWXDTEMA-JGOUQMSHSA-N	642.072	3.264	0	1	KGAF	
CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC(C)C)cc3OCCO)nc2N1C1CCCC1	1857557691	VZDOSGQBGHVVCU-HXUWFJFHSA-N	514.602	3.373	0	1	KGAF	
CCOC(=O)c1oc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)nc1C(F)(F)F	1857558706	QDFBJFAXXNVEPU-QGZVFWFLSA-N	511.379	3.069	0	1	KGAF	
Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NC2=O	1857567562	LGSGQCLSKRZGPA-UHFFFAOYSA-N	581.617	3.000	0	1	KGAF	
CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)C=Cc1cn(C)cn1)C[C@@H]1C(C)=CC[C@H](C(C)C)[C@@H]1C=C2CO[C@@H]1OC[C@H](O)[C@@H](OC(C)=O)[C@H]1O	2356482003	DWOIXRLFJBZDSB-PXENQSITSA-N	656.773	3.244	0	1	KGAF	
CC[C@@H]1OC(=O)C=C[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@H](C)C[C@H](C)[C@H](O)C=CC=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC	2356553097	NQADLTSQCBMZJF-DEKBPSLVSA-N	697.907	3.229	0	1	KGAF	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)c3cc4c(=O)n(Cc5ccc(C(=O)OC(C)C)o5)c(=O)n(C)c4nc3C[C@H]1C)C2=O	2356616291	VPQNRKAVEUKGTP-JKGBWWFKSA-N	638.029	3.361	0	1	KGAF	
COC(=O)[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)C[C@H](O)[C@@]3(C(=O)OC)CC[C@]21CO	2356689174	ZXXFQNXMLBUIHM-RYRYBYBSSA-N	562.744	3.389	0	1	KGAF	
CC(=O)O[C@H](C)C(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@@]1(O)[C@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@@H](C)C2=O	2356709936	BKJAMMLKHPCMJI-BHMUNKLSSA-N	522.635	3.010	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2	72141175	RCXZWUYRMIXVKB-ZYLNGJIFSA-N	531.698	3.340	0	3	KGAF	
CN(CCOC(=O)c1cc2ccccc2o1)[C@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1	96020490	XRUWULPZFQUCLE-NRFANRHFSA-N	544.033	3.029	0	3	KGAF	
C[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1nnc(S)s1	14948771	GHEPWMPGSKBGIP-BEFAXECRSA-N	541.680	3.013	0	1	KGAF	
CSCCCNC(=O)c1csc(-c2c[s+]c(CCNC(=O)CNC(=O)OC(C)(C)C)[nH]2)n1	17220553	ROCYXAKWKRRJRH-UHFFFAOYSA-O	500.692	3.147	0	1	KGAF	
NCc1ccc(-c2nc3cc(C(=O)N[C@@H](CC(=O)O)C(=O)NCCc4c[nH]c5ccccc45)ccc3[nH]2)cc1	27086229	LLUDYQSQTJEXJY-VWLOTQADSA-N	524.581	3.102	0	1	KGAF	
COc1ccc2c(c1)[C@@](O)(CNC(=O)C1CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC1)CCC2	27893058	AWRSRAVGHHYUAZ-MHZLTWQESA-N	544.073	3.304	0	1	KGAF	
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NC[P@@](=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1	28232692	YESRVWYRSOICAY-NVHCPBFRSA-N	669.760	3.265	0	1	KGAF	
Cc1cc(COc2ccc(C3(N4CCN(C(=O)OC(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1	28468451	MUEJBYPIDLKGKN-UHFFFAOYSA-N	559.623	3.236	0	1	KGAF	
CCCCCCCCCCCC(=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)O	28541164	PMRLBLJJGVOETQ-SVBPBHIXSA-N	765.006	3.274	0	1	KGAF	biogenic
CC(=O)Oc1ccccc1OP(=O)(COCCOn1cnc2c(N)ncnc21)Oc1ccccc1OC(C)=O	28769255	BGXYBSJAMCQPDP-UHFFFAOYSA-N	557.456	3.013	0	1	KGAF	
COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NC[C@@H]4CCCN(C)C4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O	29045160	ORLXPQBLWSJGJX-FQEVSTJZSA-N	613.785	3.054	0	1	KGAF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCCN(C(C)C)C4CCCC4)nc32)[C@H](O)[C@@H]1O	29126772	BAYRBZWUZCNUSW-DEGFIOCKSA-N	713.884	3.278	0	1	KGAF	
CNC(=O)N(C)C(=O)O[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C	43693133	ZAKUNERYKHKCJD-MVIGKZKZSA-N	607.708	3.212	0	1	KGAF	
COC(=O)[C@@H]1CCCN1c1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1	71281604	IOPQXYNSFXKHRF-QHCPKHFHSA-N	558.615	3.290	0	1	KGAF	
Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2nc3cc(Cl)ccc3[nH]2)CCC(N)=O)C(C)C)no1	95556051	SDYGSORVDVBEJQ-FKTMETJUSA-N	710.163	3.184	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95566873	LONDANACKWROGN-VDWGHMIBSA-N	615.774	3.266	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95662767	VVANIYUOJDKOTI-DSNGTPCMSA-N	575.622	3.447	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)c4ccncc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95754806	BCYFJSQPZJUKOT-PFPZSTESSA-N	580.707	3.112	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CCOCC3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95856880	ZEKILAREJWKWNV-DGGJZMOXSA-N	557.648	3.041	0	1	KGAF	
COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	104452670	VTPKGTBCIFQAIE-IHLOFXLRSA-N	634.774	3.406	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](NC=O)CC3)c1	141686340	JSDWCARVVZTNCH-OFNKIYASSA-N	537.469	3.471	0	1	KGAF	
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC(=O)OCc4ccccc4)ccc3N2)c(O)c2cccnc21	150575602	YPEDUBJNABFKJF-UHFFFAOYSA-N	640.700	3.292	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)o3)nn2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150602273	ZQMAZFNXKSKZDL-OYOYIPOJSA-N	637.577	3.057	0	1	KGAF	
CC[C@H]1CCCCN1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	169296416	IOLLNFYPCYTQBG-RUNWVXSHSA-N	564.727	3.498	0	1	KGAF	
COc1cc2c(O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	169325739	SCWVDLIXFIWUJW-BBIDFLNRSA-N	870.810	3.157	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	169358459	LZKJFJXAXBODBI-GWRUIMLNSA-N	925.215	3.160	0	1	KGAF	
CCO/C(O)=C1\C(COCCNC2=N[S@](=O)N=C2OC)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl	299810015	CNOZYSITPNWJET-LTIGNGPFSA-N	573.455	3.427	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c(O)nc(S)nc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586910619	IVUOPPYMQXTXJO-FRSHZYNVSA-N	618.797	3.252	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(C(C)(C)C)nc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127136	SCTLXLGHWUAQBG-KRCBVYEFSA-N	894.909	3.398	0	1	KGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)nc1-2	587203768	TXNBCHMBIZCHAW-FQEVSTJZSA-N	581.568	3.408	0	1	KGAF	
COC(=O)c1ccc(-c2ccccc2[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587305424	FCBVDVWQWAYGAI-VWDUUNGPSA-N	670.667	3.265	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2coc4ccc(O)cc24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314185	FOPZAKTTZGPIHJ-SCZJZVEPSA-N	654.624	3.292	0	1	KGAF	
COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587582513	LSPIGWFKLHNVJV-OUDJYXRWSA-N	587.585	3.210	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12C[C@@H](OCc1ccc(CN)cc1)C2(C)C	961779540	GBIBZLZMMUPXEX-IANDGLOUSA-N	584.717	3.048	0	1	KGAF	
CCOC(=O)CC[C@]1([C@H](C)O)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962972488	RXFXSRCWMRKOOM-BQRUZAOVSA-N	559.999	3.218	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2ccc(C)cc2)[C@]1(C)O	1772572374	XEGYDBOOQBFPKL-LELVWTFGSA-N	791.980	3.195	0	1	KGAF	
O=C1O[C@H]([C@@H](O)Cn2cc(CNS(=O)(=O)c3ccc(Cl)cc3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1	1857613243	NYHNLLYTHHZUOZ-IZZNHLLZSA-N	611.076	3.342	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)C6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	2356509807	BMWPBKOFJSHJAW-NDQNHNKFSA-N	778.977	3.090	0	1	KGAF	
CCC(=O)O[C@@H]1[C@@H]2[C@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](O)[C@]2(OC(C)=O)C[C@]1(C)OCC(C)C)[C@@H]3[C@@H](C(C)(C)OC(C)=O)C=C[C@@H]4OC(C)=O	2356644398	DQTXQTDQFGPFKI-ARUDYLBXSA-N	680.788	3.218	0	1	KGAF	
CCCCCC1=C2N=CC=C2CN1O[C@@H]1[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]1O	2356876165	ZHYPIVWETQVEQE-SYLRXLTCSA-N	676.675	3.428	0	1	KGAF	
CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1CCc1ccccc1	95605161	JUAMCALTAFTRDV-SVBPBHIXSA-N	538.733	3.392	0	3	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	104221084	KWXGAHMNSVQANU-CUAXAMRHSA-N	615.709	3.485	0	3	KGAF	
COc1cc(CSC[C@H](NC(C)=O)C(=O)O)cc2c1-c1c(O)c3c(c(O)c1C2)[C@@H](OC)CCC3=O	13430843	XSTMCEQPHBSFEK-RDJZCZTQSA-N	501.557	3.164	0	1	KGAF	biogenic,in-vitro
COc1ccc(Br)cc1[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C	14947296	NKBSCZIQSOVWKJ-IGKWTDBASA-N	595.512	3.094	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)c1nc2ccccc2s1)C1CCC(N)CC1	14954754	OLRAXPHQDQSAAM-ZYCXTIEXSA-N	547.725	3.303	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3CN(C(=O)NC(C)(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	29128700	GHXHBLJSCVBDFR-GHTZIAJQSA-N	572.135	3.377	0	1	KGAF	
COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN1CCOCC1)CC2	42834064	VEKQRWMLMKCRSW-UHFFFAOYSA-N	574.617	3.303	0	1	KGAF	
CCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F	66097356	KLSWEAOSEULLNR-MRTUVEEPSA-N	610.580	3.317	0	1	KGAF	
Cc1ccccc1CC(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(C)C	73223508	QVSASOAORGVPLN-XEVVZDEMSA-N	637.822	3.197	0	1	KGAF	
CC1(C)O[C@@H]2N3[C@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5Cc4ccccc4)[C@H]1O7)[C@@H]3OC2(C)C	95561050	XQCFLBQQSWNZRE-DYGSONBPSA-N	546.664	3.413	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	95571238	HDWGWTYDTDHGLT-BVFVYWQFSA-N	546.686	3.016	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C	95689476	XWLPDPDFVWQKHJ-RLSLOFABSA-N	525.650	3.225	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)O3)cc1	95781698	VTZCGURGDBFURR-MWXNICTNSA-N	625.744	3.475	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(-c4cccc(OC)c4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95818595	PSCGIEFFRXXXDX-VKIDHGPPSA-N	569.680	3.307	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1c(C)noc1C)O2	95819313	PZWZDFFWBYHACP-HUYGQZFBSA-N	604.686	3.081	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95835343	LCIZMKASZLKPBD-XXAUWVGASA-N	601.747	3.337	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O	95838470	BAMNGKQCGRVHPF-HHJKRLRDSA-N	594.130	3.246	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95860227	MWXRWDOSYLDXOS-GLDPYIMESA-N	517.671	3.411	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1	95860315	CRZXXDMUCPCWOP-JWUQWVJQSA-N	583.693	3.331	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCCc4ccncc4)O[C@@H]2CO3)cc1	95893133	KPGMTKVYFCJESC-DANFDKMISA-N	578.691	3.320	0	1	KGAF	
CC[C@@H](C)CNC(=O)[C@H](Cc1ccccc1)NC[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O	96178932	JJCHUSVSNFOQEZ-JXRPYWFESA-N	791.010	3.266	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	100340000	HPUYAVSHZWULCP-STTRJGPESA-N	578.670	3.373	0	1	KGAF	
NC(=O)CC12CC3C[C@@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@@H](C3)C2	100628227	OGDCZZKWKHHVSL-CNPLQWJMSA-N	633.819	3.434	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104365231	DAFQIBHQWSTFFK-IZZNHLLZSA-N	557.091	3.304	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	104530843	VIRZRVSAZKOJRF-IRIOAYRLSA-N	540.657	3.232	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	139799442	OMVRKRVDDRUXPW-VKKXVIDFSA-N	500.684	3.183	0	1	KGAF	
Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(C#CCN4CCS(=O)(=O)CC4)cn23)ccc1C(=O)NC1CC1	146977698	RVKRMWPRHIZFKN-UHFFFAOYSA-N	574.629	3.043	0	1	KGAF	
CCCCC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)C(C)(C)C)C(C)C	150615745	PRGIRFOKWXVMRR-HZKSPOMMSA-N	929.181	3.015	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=C[C@@H](O)OC6=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32	169302514	FVEVYGNIVRCALL-ARGFPIROSA-N	628.715	3.332	0	1	KGAF	
COC(=O)C[C@H](NC(=O)CNC12C[C@@H]3C[C@H](C1)CC(NC(=O)[C@@H](CCCCN)NC(=O)OCC1c4ccccc4-c4ccccc41)(C3)C2)C(=O)N[C@@H](C(=O)OC)C(C)C	169361149	VOCAMHMGGUIVNV-UOXNAWEDSA-N	816.997	3.182	0	1	KGAF	
[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(NS(=O)(=O)O)cc3)o2)[C@@H](C)OS(N)(=O)=O)c(C)c1Cl	169700276	HTLUXMWLTJEPMQ-PIGZYNQJSA-N	542.983	3.226	0	1	KGAF	
CO[C@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](O)[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@]23C)O1	255274234	VWRNZYJHXBUFDH-ZCESBFCFSA-N	564.760	3.228	0	1	KGAF	
C[C@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)CC2)C[C@H](O)[C@@H]1O	255286517	YZECCSRQFFQASP-VUDARCEKSA-N	502.648	3.405	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@@]5(CO3)[C@H](CC[C@@H]3[C@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]35C)[C@H]24)O[C@H](C)[C@H](O)[C@H]1OC(C)=O	257482462	MHCWKKSYGWYURT-MEPGXTHSSA-N	981.183	3.164	0	1	KGAF	endogenous,in-man
CCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	299856240	CLXRDCMVSSYLSH-HCLBJXDXSA-N	939.190	3.096	0	1	KGAF	
C[C@]1([C@@H]2C[C@@H]2c2c(F)cccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288730	IOZOTHQTLUYDSI-BSEGOFOQSA-N	629.033	3.251	0	1	KGAF	
COC(=O)c1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587306166	IRLLGOZNMOCEDI-ONHYMHIXSA-N	656.640	3.091	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(CSc1nc(C)c(CCO)c(O)n1)c1ccc(Cl)cc1	961949125	JDMHZGPSEFZVQW-BQXSUFNCSA-N	690.222	3.406	0	1	KGAF	
O=C(O)C1=NN(c2cccc(Cl)c2)C=C[C@]12N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc12	963664045	CHRCSOKQMFTUPC-NDIVSWGXSA-N	560.994	3.042	0	1	KGAF	
C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)c(Br)c(F)c1F	1772587014	DQEQULULBTYUAQ-FZMZJTMJSA-N	648.404	3.354	0	1	KGAF	
COc1c(N2C[C@@H]3CCCN(CCN4C(=O)C(=O)c5ccccc54)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	1857574293	AKFZUJLBFYMDHP-BXKMTCNYSA-N	574.609	3.312	0	1	KGAF	
Cc1c(C(=O)N2CCN(c3nc(-c4cccc(Cl)c4)cs3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857575258	OMZLQTIXTLQYRN-UHFFFAOYSA-N	521.006	3.256	0	1	KGAF	
COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H]1CCOC1	1857637385	PEEXJHARKHZCBO-SAAIGDAKSA-N	645.741	3.058	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N(C)CCN(C)C)cc4OC)nc32)c1	1857638556	JELNKXSFJXDCGG-UHFFFAOYSA-N	572.670	3.398	0	1	KGAF	
CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)c4ccnnc4)CC3)n2c1	1857648216	ADVAZMVHCQUELK-UHFFFAOYSA-N	560.467	3.428	0	1	KGAF	
N=C(NNc1nc(Cl)nc(=NCc2ccc(S(N)(=O)=O)cc2)[nH]1)NS(=O)(=O)c1ccccc1SCc1cccc(C(F)(F)F)c1	1857750183	HFVVKDNXMLNOSL-UHFFFAOYSA-N	702.166	3.347	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)CNc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O	1911584010	AWPNCYPNCSCZFL-YTTGMZPUSA-N	831.935	3.088	0	1	KGAF	
CCOC(=O)CCc1cc2c(C3CCCCC3)coc2c(OC2CCCC2)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356639283	KVXYFHCFOQNLDU-PHONKLNHSA-N	562.656	3.476	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@H]2OC(=O)C=Cc1ccccc1	2356641672	YHGLHXPODFITQU-JGTXRYNASA-N	692.714	3.151	0	1	KGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1	785451	KVHOITMOQPKGSV-FCSCENKPSA-N	501.624	3.273	0	1	KGAF	
CC(C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	787279	KOMFHMGAHDHMDT-ZCYQVOJMSA-N	527.065	3.209	0	1	KGAF	
CN(C)CCn1cc(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	26182203	QZYSMYBDECLSSY-VUSUJWAUSA-N	595.744	3.164	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1	27302250	JLCOZUHZQBNSIP-LXWOLXCRSA-N	673.645	3.350	0	1	KGAF	
CN(C)CCNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CN(C)C(=O)OCc2ccccc2)c1	29130235	WDJKKMWVQUIKOZ-UHFFFAOYSA-N	616.140	3.420	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN4CCCC4=O)CC3)nc(-c3ccccc3)n2)CC1	49694511	DTAZYZLLWLLXMF-NDEPHWFRSA-N	691.830	3.417	0	1	KGAF	
O=C(CC1CCCCC1)NC[C@H]1O[C@H](n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O	49771810	DIQWFGBMDPIGON-YHZZZHQLSA-N	530.629	3.297	0	1	KGAF	
CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCCCNS(C)(=O)=O)CN3c2ccccc2)cc1	66157305	PHBOHJHQTANSDR-UHFFFAOYSA-N	611.809	3.101	0	1	KGAF	
CO[C@@H](C(=O)N[C@H]1CC[C@@H](C(=O)OCCCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C	70462994	UEUJGYDAAQXWNZ-VYADYZHTSA-N	598.822	3.408	0	1	KGAF	
COc1ccc(C[C@H](N)C(=O)N2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)[C@H](C(=O)NCCc3c[nH]c4ccccc34)C2)cc1	72118318	INCWVUCMXOJLNR-OLUZHXLYSA-N	620.754	3.320	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)CCOc4ccc(F)cc4)CC3)nc(NC[C@@H](C)O)c2cc1OC	82118922	ZCCTYMKMYRRINP-GOSISDBHSA-N	527.597	3.087	0	1	KGAF	
CCN(/C=C1/C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21)CC	84672242	AXBPEUZAQAUXCU-APEIPZFZSA-N	670.829	3.428	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](Oc3ccccc3)[C@@H]12)S(=O)(=O)c1ccc(N)cc1	84723357	ZGXZTAZFYXTLAH-AAWHSFAPSA-N	639.771	3.433	0	1	KGAF	
COC(=O)C[C@@](O)(CCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4	85829426	WRCBXHDQHPUVHW-XPCWZZLQSA-N	515.603	3.076	0	1	KGAF	
COc1ccc([C@H]2SCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)cc1O	95558599	NSCDZQQZZOLGPO-MRXNPFEDSA-N	505.188	3.183	0	1	KGAF	
COc1cccc(-c2csc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)n2)c1	95559024	YVAQZUSFWDKBNA-LJQANCHMSA-N	517.648	3.438	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccc(cc5)C/C=C/CCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C	95606668	WONPQXODCPQOLY-YFJXNJFYSA-N	815.913	3.134	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)NC(C)C)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95845729	WIRBBZYHXKWEBD-SKPFHBQLSA-N	546.690	3.066	0	1	KGAF	
CCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccccc1OC)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95868713	OLGKROVUFNKNFR-XMMPIXPASA-N	527.687	3.428	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1	95893157	WOMWNJCZYVCUPK-PWWKTKHKSA-N	509.603	3.377	0	1	KGAF	
O=C(C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1	100637050	RPTAZORSESIZOE-ZRZAMGCNSA-N	520.678	3.235	0	1	KGAF	
COc1cc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc(OC)c1	104487274	RMKSDWVSIGGEPB-URLMMPGGSA-N	559.663	3.321	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104607208	ZQKTXJFBJSJAIA-OPHFCASCSA-N	514.619	3.036	0	1	KGAF	
Cc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCCOCCN2CCNCC2)co1	104945637	GHENNTMBRHHEOV-SANMLTNESA-N	552.697	3.147	0	1	KGAF	
C[C@@H](O)[C@@H](C)Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1	142940990	VHDZCDPWDRNNTM-QZTJIDSGSA-N	501.591	3.299	0	1	KGAF	
CO[C@H]1/C=C\C=C(\C)C(=O)Nc2cc(O)c(N)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O	169350231	OLZVLNRBIKBPIX-QPYAJFALSA-N	547.649	3.141	0	1	KGAF	
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@@H]5OC(C(=O)O)=C[C@H](O)[C@H]5O)[C@@](C)(C(=O)O)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	255284387	YGAWLVAPFMAAHS-ZSVIQIQKSA-N	676.800	3.311	0	1	KGAF	
CO[C@@H]1O[C@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@H]1O	299810287	QISQMCZIWCKFBI-FXCXSPCLSA-N	619.683	3.328	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	299878353	IWZLTGAVGFJPHM-XDWXJERXSA-N	525.646	3.012	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(-c4ccc(F)cc4)nc4sccn24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587294500	TWVFPEZUAVAAHB-DBKRVBEJSA-N	662.648	3.153	0	1	KGAF	
COc1cccc(Oc2ccccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587305250	DHYPRBXNDWYGOZ-ZRNVJYDMSA-N	644.629	3.438	0	1	KGAF	
CC(C)Sc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587314659	MHQAMWNYPMEOPW-CVIZDBQZSA-N	596.654	3.138	0	1	KGAF	
Cc1nc(-c2ccccc2)sc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317076	IJHUIVYKPOXJMZ-DCQFCPOKSA-N	633.675	3.243	0	1	KGAF	
COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587759391	KQSQYGOZPCASAR-UPSBZIQUSA-N	589.462	3.435	0	1	KGAF	
Nc1ncnc2c1c(-c1cc(F)cc(OC[C@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCS(=O)CC2)C1	653740778	ZGWCTFPWFCDXAF-JRGCBEDISA-N	513.639	3.393	0	1	KGAF	
N[C@@H](CCCCN1[C@H](CO)CC[C@@H]1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1)C(=O)O	963023237	SIUNHBQMMYEARZ-CLDHGOPBSA-N	583.085	3.422	0	1	KGAF	
COc1ccc2c(c1OC)[C@](CF)([C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@H]13)N(C(=O)c1ccccc1N)CC2	963133258	AJJFEQDAMLBOCB-JMMDPPPWSA-N	876.021	3.067	0	1	KGAF	
CC(=O)CSc1nc(N)c([C@@H](c2ccc3c(c2)OCO3)c2c(N)nc(SC[C@@]3(C)NCCc4c(C(=O)O)cccc43)nc2O)c(O)n1	963152144	UJYBKBZDILXMOM-ROTAYESASA-N	677.765	3.284	0	1	KGAF	
COc1ccc(F)cc1[C@@]1(CCC(=O)O)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963704957	PSBVQNCEMGRAKE-NDIVSWGXSA-N	536.556	3.056	0	1	KGAF	
O=C1C[C@H](c2ccc(-c3ccc(-c4nc5[nH]c(O[C@@H]6CO[C@@H]7[C@H](O)CO[C@H]67)nc5cc4Cl)cc3)cc2)CN1	1772627701	GBBIPZGJBBBYGY-XUNDXFQQSA-N	532.984	3.455	0	1	KGAF	
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)C(C)(C)C	1911573482	GYVMEIFMNCTCMZ-LGDXJAAOSA-N	611.736	3.335	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(CO)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@@H]3C)[C@]1(C)COC(=O)c1ccccc1	2356386782	WDZQMGLXMSFDSW-DXHLSSIVSA-N	550.648	3.169	0	1	KGAF	
COc1cc(C(=O)OC[C@@H]2Cc3cc(OC)c(O)c(OC)c3[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O	2356581039	IJMHQVJGUDNULH-LXCNNDOUSA-N	942.917	3.036	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2CCCCN2C(=O)c2ccccc2NC1=O	2356648189	QXFNIDXRPPEGFB-GMGVCUCCSA-N	654.853	3.073	0	1	KGAF	
C[C@@H](CC[C@@H](O)[C@H](C)COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356870823	XUWXGHLEIPJJOU-VVIVFNBJSA-N	532.740	3.181	0	1	KGAF	
O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(CC2CCCCC2)C1=O	199226155	NHZCTHRPAAYNAI-WDYNHAJCSA-N	588.749	3.294	0	3	KGAF	
CCOC(=O)CNC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1ccc(OC)c(Br)c1	8681904	KMOAUCDEFVTELT-RTWAWAEBSA-N	508.321	3.441	0	1	KGAF	
CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)CCc2ccccn2)c1=O)C(=O)C(F)(F)F	26981100	JHVZTTFEBHUISO-HSZRJFAPSA-N	564.586	3.167	0	1	KGAF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1Cc2cc3ccccc3cc2C1=O)C(=O)O	27733824	WKFUXNDEVSIEGA-PKTNWEFCSA-N	558.679	3.117	0	1	KGAF	
NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CC(=O)Nc2ccc(Br)cn2)C(=O)NC2CCCC2)cc1	28366260	YVHMJCRBAQODQK-QFIPXVFZSA-N	614.522	3.345	0	1	KGAF	
CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCC[C@@H]1CCCS1)C(C)C	28530911	DGGNOJFZJBTROP-URVUXULASA-N	510.100	3.279	0	1	KGAF	
O=S(=O)(N[C@@H](Cc1ccc([C@H]2CC(O)=NS2(=O)=O)cc1)C1=NC[C@@H](Cc2ccccc2F)N1)c1cccc(F)c1	28977600	HRQDONKCLCDEJL-IEZKXTBUSA-N	588.658	3.199	0	1	KGAF	
N=C(N)NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1	36285331	AIBOPTDBFGOAQA-QNRWOPMTSA-N	584.765	3.459	0	1	KGAF	
CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCN4CCC[C@H]4C3)cc2c1=O	58591169	HUSBPZVSDQYUSW-QHCPKHFHSA-N	526.081	3.495	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)c3ccc(Br)cc3)nc(NC[C@H](C)O)c2cc1OC	82118701	FJDGWYZELGDGNZ-AWEZNQCLSA-N	518.412	3.434	0	1	KGAF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCNC(=O)CO)cc1Br)[C@@H]2O	95560897	VIDWHCHUTOFDOF-GMAHTHKFSA-N	791.082	3.101	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95699983	MYPQCVXZDQHXKL-IZVMNLJQSA-N	574.721	3.452	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1	95709723	LZXDFTVLOGOYEP-XHNVNVPESA-N	527.618	3.429	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95849274	XCQWCPCQWMBPNF-UMQWNRPGSA-N	619.737	3.476	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95861323	SZFXRUSIRBLMNX-MPCDZSKCSA-N	508.619	3.348	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O	95861759	LTEPUHWZIDBPFX-YDIMBITNSA-N	544.699	3.296	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104633220	PWZZTRDDKFQNBV-IZLXSDGUSA-N	547.627	3.452	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)CCOc4ccc(F)cc4)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105131600	QBINAKVEEPFGQJ-UGKGYDQZSA-N	566.634	3.031	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCc2ccccc2C1	137083803	GMTPAJDXCPJPRB-SVBPBHIXSA-N	550.700	3.356	0	1	KGAF	
COC(=O)c1ccccc1OCc1cn(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nn1	169340263	RLJHMONKPJEYAC-UHFFFAOYSA-N	504.568	3.380	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C\[C@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	169358971	KEEQQEKLEZRLDS-INEJDOQXSA-N	514.615	3.343	0	1	KGAF	
CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	169373454	YCZAEBFSTKVRIP-OQBMVORZSA-N	580.803	3.153	0	1	KGAF	
COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nc(C(F)(F)F)cs2)=N[C@H]1c1ccc(F)cc1Cl	215349421	DDVFKYTXHXYPJL-YOEHRIQHSA-N	562.929	3.258	0	1	KGAF	
COCCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2c1C(C)(C)CN2	221677443	INUUBNRKZJYUBG-UHFFFAOYSA-N	583.715	3.437	0	1	KGAF	
CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2[C@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]231	253795116	ZEVSOYHDHCQCIL-WUYGRXNMSA-N	548.640	3.352	0	1	KGAF	
O=C(C[C@@H]1CC=CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)NCCO	254048145	WSDXRSJABXGJPH-SGIRGMQISA-N	535.616	3.201	0	1	KGAF	
CC[C@]12C[C@]34CC(C(=O)OC)=C5Nc6ccccc6[C@@]5(CCN3[C@H]1[C@@H]1C[C@]3([C@@H](C)O)[C@@H]5O[C@@H]5CN5CC[C@@]6(c7ccccc7N[C@@]16O2)[C@@H]53)[C@H]4O	255233388	MFNSWQSTEJBGSV-POFVLQTRSA-N	678.830	3.240	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	299882083	PDPGYAWUNHKOLD-FCEKVYKBSA-N	565.711	3.382	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Br)cc2C(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290682	KSRWHIJQXOTOGN-RNPBDUJBSA-N	669.399	3.419	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cn1nc(C)c(I)c1C	587291759	BJPLQYZBDPKCTN-OPDUNPQNSA-N	786.572	3.112	0	1	KGAF	
CC(C)(C)c1nn(-c2ccccc2)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300587	XSMZKTCVNGRWCN-YOPJJWGNSA-N	644.677	3.120	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1cccc(C=O)c1	587305042	DBDYWDLZAULNSQ-FBYUKEOBSA-N	686.666	3.037	0	1	KGAF	
CCc1ccc([C@@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587319001	VCHMLVNEXFYOEJ-DCRJSWGWSA-N	676.696	3.162	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2C2(N1)[C@H]1C[C@H]2CN(C(=O)OCc2ccccc2)C1	963683201	AGTDLZOJGXQUFN-LSGCGUROSA-N	555.631	3.202	0	1	KGAF	
COc1ccc(-c2oc3c(OC)c(OC)cc(OCCCC(=O)N4CCN(C)CC4)c3c(=O)c2O)cc1	1772604510	WSLJYGXVMRDBHZ-UHFFFAOYSA-N	512.559	3.124	0	1	KGAF	
O=C1[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(O)cc2)C(=O)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(O)cc1	1857639309	FZSXKKGJJJPNLY-UIOOFZCWSA-N	578.624	3.329	0	1	KGAF	
O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)c1cn(Cc2cn(Cc3ccccc3)nn2)c2ccccc12	1857745641	ZHAOVVISFZJXRJ-VWLOTQADSA-N	523.549	3.030	0	1	KGAF	
C[C@]1(CO)C[C@@H]2C[C@H](CCO)C[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5[C@H](CCCN)c5cnc[nH]5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]2(C)[C@]13C	2356435032	OVMVAQQLZBPRJV-BEMKVEMTSA-N	955.244	3.224	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O)[C@H]1[C@@H](c2cc[nH]c(=N)c2)C=C[C@H]1C(=O)O	2356447362	PJPXQGSKZGSJNW-MAMBBMILSA-N	679.767	3.484	0	1	KGAF	
CC(C)CC[C@H](O)[C@@H](C)[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356504618	YCZAEBFSTKVRIP-QEDLMXBKSA-N	580.803	3.153	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3[C@@]1(COC(=O)c1cccnc1)[C@@H](OC(=O)c1ccccc1)[C@@H]1[C@H](OC(C)=O)[C@H](C)C[C@]1(O)C(=O)[C@]3(C)O)C2(C)C	2356516478	ZBRDJTDBVDPIHK-HSVDBDSMSA-N	677.747	3.327	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2CC3=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@]5(CC[C@@H]4[C@]3(C)C[C@@H]2O)[C@H]67)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1	2356560644	YXLVNOKXFPNDMG-WEBUSFGLSA-N	778.933	3.232	0	1	KGAF	
CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@H](O)[C@H](O)[C@@H]3OC(=O)C=Cc3ccc(O)cc3)c2o1	2356608967	KRKRWTYDEOYAPD-UNLKZIRUSA-N	686.666	3.393	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H](COC(=O)CCC(=O)[C@H](OC(C)=O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O2)[C@H]1OC(=O)C=Cc1ccccc1	2356657228	ZGJXOLWJZBARNR-BVKKPDLBSA-N	818.910	3.401	0	1	KGAF	
COc1ccc(-c2oc3c(c2CC(=O)NCc2cc(=O)n(C)c(=O)n2C)C(=O)[C@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1	2356767207	UJUDXUFGFZUMIX-JTJFVBHCSA-N	678.094	3.271	0	1	KGAF	
C[C@@]1(CO)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5[C@](C)(O)[C@@](O)(CO)CC[C@]5(C(=O)O)CC[C@]43C)[C@]2(C)CC[C@H]1O	2356825740	HFMJCFIKZFVFQE-FUKRYOCISA-N	520.707	3.264	0	1	KGAF	
CC(C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	787241	OWYDJCZTSVIRQZ-GOTSBHOMSA-N	505.059	3.156	0	1	KGAF	
O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccc(I)cc1	2004598	JKCIKWIXDFDPQX-FQEVSTJZSA-N	553.422	3.059	0	1	KGAF	
CC[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)c(C=O)c1)NC(C)=O)C(=O)N(C)CCCC1CCCCC1	26838949	OOYDBOFMYXUEHO-ZEQRLZLVSA-N	587.601	3.487	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1	27330149	DTHUWSMUMMQSMV-YTCPBCGMSA-N	724.309	3.186	0	1	KGAF	
Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)NC2CCCCC2)C3(C)C)CC1	27652073	GTXWLWONMAPIRD-UYEWBUFNSA-N	636.925	3.484	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2nc(N(C)CCN3CCCC3)oc2c1	28522577	BUUIVNCOZHFUJP-WVURNOBDSA-N	699.871	3.466	0	1	KGAF	
CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(CCO)C[C@H]2c2ccc(Cl)cc2)CC1	28824146	GNCBACBBVLPOJV-ARNLJNQMSA-N	503.062	3.491	0	1	KGAF	
NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3ccnc(N4CCOCC4)c3)cc1-2	38913264	DGUPIDITUYGTSL-UHFFFAOYSA-N	512.545	3.360	0	1	KGAF	
CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3ccccc3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1	49071500	KWEMWXSXTGQSGX-AYEHBTSNSA-N	511.688	3.369	0	1	KGAF	
CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](C(=O)O)c2c[nH]c3ccccc23)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	49650039	GAMJGDOTHYYIAO-AKGWNBJDSA-N	713.744	3.454	0	1	KGAF	
COC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCc1ccc(S(C)(=O)=O)cc1	49669772	DKGGEQVMPYXUSO-VWLOTQADSA-N	647.662	3.274	0	1	KGAF	
CCC1=C2C(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)=NC=N[C@H]2N=C1NC(=O)OC[C@@H]1COCCN1	49722968	IWUDGWPMXMXFFH-IDISGSTGSA-N	544.591	3.235	0	1	KGAF	
COc1c(-c2ccc3c(c2)CC[C@]3(C)CNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C	59185423	SNZYDZSZLNFANX-HHHXNRCGSA-N	511.644	3.252	0	1	KGAF	
CCOC(=O)C(C)(C)Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1	66074359	NFMXJIQAIOKIIO-IQGLISFBSA-N	566.646	3.335	0	1	KGAF	
CS(=O)(=O)NCCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O	66252692	OETIDUKQCHKAPK-UHFFFAOYSA-N	623.820	3.461	0	1	KGAF	
CC(=O)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1	72175125	DMQZERXRPSGGSW-QHCPKHFHSA-N	524.494	3.244	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82200151	ZDNVROLUYFRTOH-FCHUYYIVSA-N	528.583	3.415	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@](C)(C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C[C@]1(O)C3(C)C)[C@@H](O)C[C@H]1OC[C@]12OC(C)=O	85492499	YJXDCLDHHJRTGV-IMBJMUBHSA-N	831.912	3.388	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[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]2N(C3CN(Cc4cccc5nccnc45)C3)C(=O)O[C@]12C	95536775	LVSGNMJAHGADOO-QJIYOYMFSA-N	795.975	3.364	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N	95546275	HQWUNRFDHMRGJE-DHWQJOKWSA-N	769.001	3.321	0	1	KGAF	
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@H](CO)Cc1ccccc1	95610504	KFGIHCFGDLBYGM-JIWIJYQHSA-N	765.977	3.038	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1cncnc1	95701094	CGOCMQHCURDBDJ-RLSLOFABSA-N	500.665	3.335	0	1	KGAF	
CCOC(=O)CCN1CCN(c2ccc(-c3nc(C4(c5ccc(-c6cnc(N)nc6)nc5)CCC4)no3)cn2)CC1	96175451	WJGMEMSHWPGDNG-UHFFFAOYSA-N	555.643	3.111	0	1	KGAF	
COc1cccc(-c2nc(C)c(Cl)c(NC[C@H](NC(=O)CCCN3CCNCC3)c3ccccc3)n2)n1	96271235	BYIRXFDIJRLJDH-QFIPXVFZSA-N	524.069	3.464	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cc(Cl)ccc4OC)C3)nc(NCCCN3CCOCC3)c2cc1OC	105128891	BAHJSJVLHQFZGS-FQEVSTJZSA-N	585.105	3.452	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349278	VBCBWPNKBRXXRD-VFSROBBRSA-N	760.937	3.211	0	1	KGAF	
COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1	169305620	QNISEZCVXPRNND-WNHDFECCSA-N	564.727	3.211	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CCC1CCCCC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2	200999611	XLOARNQKSYTPBM-RZFRIWOHSA-N	528.760	3.053	0	1	KGAF	
CCN(CC)CCC[C@@H](C)NC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1	205042343	ZISSHDAZTPBUDE-FPXKJXHESA-N	550.689	3.453	0	1	KGAF	
CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O	299855876	BUSZPEZABSAFAL-YWNCIPKLSA-N	696.897	3.460	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccnc(O)c3[nH]2)c(C)c1	586933194	ZKSKVYHMUCANLA-SFHVURJKSA-N	545.666	3.438	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4nc(Br)c[nH]c-4n3)c2)cc1	586954106	WAYFOCAFSUEYCH-CMDGGOBGSA-N	614.482	3.365	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccc6c(c5N)CCN(S(C)(=O)=O)C6)[nH]c4c3)cc2)CC1	586955241	MHMGVAHGDZPYSH-UHFFFAOYSA-N	573.723	3.130	0	1	KGAF	
Cc1c(Cl)ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12	587046133	YICCRXRHHNGLMF-HEWUYBSCSA-N	700.299	3.009	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Cl)ncnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205769	UCEIATFABFWUSA-IEROGBPDSA-N	568.034	3.028	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(Cl)c2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587282521	OHGVQXOOGFXOAQ-IWSDUILQSA-N	635.847	3.053	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Cl)ccc2C(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290103	IEIGBXJVWNJQCD-RNPBDUJBSA-N	624.948	3.309	0	1	KGAF	
C[C@]1(c2ccc(-c3cc(C(=O)O)ccc3F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291207	OFEJGPNQYADOQO-KQIFFABSSA-N	674.630	3.316	0	1	KGAF	
N#CN=c1sc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)nn1-c1cccc(Br)c1	587322686	WUSMLROHSLWJFN-XJEPZGPOSA-N	801.628	3.231	0	1	KGAF	
O=C(O)CC[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607773	NYJCVJMDDRLTSJ-IGKIAQTJSA-N	539.562	3.135	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O	618006473	XRWQBDJPMXRDOQ-MNTOAWSCSA-N	534.690	3.254	0	1	KGAF	
Cc1ccnc2c1CCN[C@]21C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F	963094586	YRUBJXJYVSYILN-NYDLLVQNSA-N	528.640	3.019	0	1	KGAF	
CCCc1ccc([C@@]2(COc3ccc(C=O)cc3OC)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963202193	ICYKBUBLSYXKQJ-JYUFKMNQSA-N	528.609	3.264	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2cnc3ccc(Br)cn23)N1	963665695	IBUJYIWIVUIGSQ-AWRGLXIESA-N	535.398	3.218	0	1	KGAF	
CCCN[C@@H]1NCC[C@@H](C(=O)OCC)[C@@]12c1cc(OC)c(OC)cc1CCN2C(=O)C(=O)c1c[nH]c2ccccc12	963804889	BJOAOZFSROSUCQ-PWUXPHIYSA-N	562.667	3.146	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)C2CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1	1772619140	DQVRDTGGMOXTHF-URLMMPGGSA-N	542.680	3.025	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2cccc(C)c2)[C@]1(C)O	1772657821	JUPUDHGORSQJCG-LELVWTFGSA-N	791.980	3.195	0	1	KGAF	
O=C(Cc1cccc(OC(F)(F)F)c1)N=c1ccc(N2CC[C@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)n[nH]1	1857584240	DUGVVYNVXOFVCX-KRWDZBQOSA-N	584.584	3.400	0	1	KGAF	
NCCCC[C@H](NC(=O)c1cccc(-c2cccc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](N)Cc3ccccc3)c2)c1)C(=O)NCCN	1857629047	WKTDHACHSFHQCJ-RHNUXINZSA-N	716.887	3.373	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@@]34CCC5=C[C@H]([C@@H]6CC(=O)N[C@@H]6Cc6cnc[nH]6)[C@@H]6[C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)[C@](C)(CO)[C@@H]7CC[C@]3(C)[C@@]5(CC=C4[C@@H]2C1)[C@]67C	2356350275	ZBADKNITJXMVET-JEXRYUSKSA-N	850.063	3.009	0	1	KGAF	
CCCCC[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)[C@@H](C)C(C)C	2356457961	FKJLKGUXRIDXTL-YQNSUDQXSA-N	548.633	3.336	0	1	KGAF	
CC1(C)OC[C@@]2(C[C@@]34CC[C@@]5(C)[C@@](C)(CCC[C@@]5(C)C(=O)O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@]3(C)CC[C@@H]2C4)O1	2356559414	AWNLUXIFPWBQFQ-LULWYNHBSA-N	566.732	3.044	0	1	KGAF	
CNCCNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@H]5C=CC=C[C@@H]5[C@@H]4O2)C(C(=O)O)=C3C1	2356768965	YIVPOECBKIKFEW-UUEQGGKISA-N	649.877	3.012	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C(C)(C)[C@H]1O	2356819197	DZZXYSGIDZHYLM-GIORODECSA-N	573.639	3.115	0	1	KGAF	
CCOC(=O)[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2	95568393	HEORKIDTAFMHIY-BTYSJIOQSA-N	507.631	3.123	0	3	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1[P@](=O)(OC)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)NCC(C)C	26000571	CQUPDLMNSMWCST-CPMINCJMSA-N	694.811	3.047	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5ccccc5oc4=O)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	27308955	DKZXHUJLZFGWIW-UHFFFAOYSA-N	625.686	3.042	0	1	KGAF	
CSN(C(=O)COc1nccc2ccccc12)[C@@H](C)C(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@@H]1C(=O)NC(C)(C)C	28455972	IVIXSDOUKIZCHJ-VZQKQYHESA-N	667.854	3.013	0	1	KGAF	
COc1ccc(C)c(O[C@@H](CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1	28874938	JFBYKJVFAILWGC-MHZLTWQESA-N	538.689	3.359	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H]([C@@H](C)CC)NC(=O)c2csc(n2)CNC(=O)[C@H]2N=C1O[C@@H]2C	42887359	JFWABYMXSVHLEW-ZUDVWZRRSA-N	532.692	3.077	0	1	KGAF	
CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@H](C(=O)O)c2c[nH]c3ccccc23)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	49650036	GAMJGDOTHYYIAO-IUDBTDONSA-N	713.744	3.454	0	1	KGAF	
CCOC(=O)[C@H](C)O[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1	49784241	KLHQUMPQNXSFLX-BNCZGPJRSA-N	507.415	3.331	0	1	KGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	82213643	JQMVWKISHAPIAI-KWXIBIRDSA-N	535.685	3.459	0	1	KGAF	
Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccno3)cc1)C(=O)N2c1cc(=O)[nH]cn1	84724183	AYBBBAJBBDEEQL-UHFFFAOYSA-N	511.542	3.136	0	1	KGAF	
C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@H](CO)Cc1ccc(N)nc1	85595197	IFQKOZVIIKGFSV-OXRULLOBSA-N	645.709	3.353	0	1	KGAF	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@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@]31OC(C)=O	95547295	DBXFAPJCZABTDR-AFGHSBESSA-N	831.912	3.388	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95819281	RTHYFSWASVTFQP-QXFFIUSXSA-N	709.863	3.476	0	1	KGAF	
COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1	102846675	IOOKOVSIRAEBPQ-MSFVGIISSA-N	550.700	3.109	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	104350461	LBRMCDGZZIOXHT-WVQWTBLQSA-N	558.770	3.314	0	1	KGAF	
COc1cc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc(OC)c1OC	104478696	YFXMPZCKMZZKLI-CLJLJLNGSA-N	575.662	3.287	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548433	LBQLDYUMOXVHAX-LOSJGSFVSA-N	555.672	3.465	0	1	KGAF	
CN1CCN(c2ncc(Cl)c(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)n2)CC1	136816553	YWBHELXNBRFRQB-UHFFFAOYSA-N	561.021	3.323	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)CCCCC=CCCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C	253640041	TYPCHVOQBNWVPM-JOBVUNIJSA-N	795.923	3.228	0	1	KGAF	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	253683971	IYHBTOLHYLMVJH-SCIBZQDOSA-N	715.922	3.036	0	1	KGAF	
CC(C)(C[C@@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(S(N)(=O)=O)c1	299840801	WGPUIGWWPPLBBA-QHCPKHFHSA-N	526.581	3.251	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(S(=O)(=O)NC[C@H]5CCCO5)cc4)nc3c2)cc1	586946780	PMJHCCFCTDVEHN-HXUWFJFHSA-N	542.639	3.497	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Cl)ccc2OCC2CC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287426	XIBOXGZLJPFQPM-JQEKMVKZSA-N	627.042	3.079	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@]2(C[C@@H]1Cc1ccccc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587302964	YCBIESRMZFPMTO-FUYOVBDASA-N	705.757	3.277	0	1	KGAF	
COc1ccc([C@@]2(C=C(SC)SC)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587312473	AVUDIZJSDRYYPQ-CMGOAQFESA-N	670.758	3.367	0	1	KGAF	
CCc1ccc2c(c1)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)[C@H](c1ccc(OC)c(OC)c1)O2	587316352	QDECJVNRPDDKFV-SHXXZLKLSA-N	742.730	3.074	0	1	KGAF	
CC(C)(C)c1ccc([C@@]2(CCCC(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587321031	SSECGJATEUCYQM-SSDPNMJTSA-N	664.704	3.344	0	1	KGAF	
O=C(O)[C@@H]1[C@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21	587558820	UBHPTUCDYIKXDK-VNOPPTIDSA-N	524.533	3.485	0	1	KGAF	
COc1ccc2c(c1Br)[C@@]1(CC2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961948356	GRYNRVIALNMVGO-FOUYOVOOSA-N	592.490	3.339	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccc(F)cc1)[C@H]1CC[C@@H](C(=O)O)C1	962048833	YXLQOUMKPZBOAR-MWIZMLBBSA-N	587.648	3.262	0	1	KGAF	
COCCS(=O)(=O)c1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)cc1	963159718	RFPNNWIDFPTLNY-SANMLTNESA-N	510.612	3.494	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2C[C@H]3NCCC[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772641453	ZVECZAKPYAYDBN-DNVCBOLYSA-N	570.988	3.310	0	1	KGAF	
CC(C)C[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)NCCc1ccccc1	1857645884	RTKDLVRGWCUNOR-BIYDSLDMSA-N	573.823	3.311	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)O)c2nccs2)[C@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O	2356477144	XNEHMJCUBKZYMV-IFPLHVNMSA-N	809.047	3.389	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356756477	IWLKKMZNFBKYCF-UAFYDNKXSA-N	809.003	3.110	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](NC)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC)CC[C@H]1CNCCO	2356838551	MBCRPVIKTHMWHR-IZGPRUSNSA-N	631.903	3.337	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H](CCO)C2=CCNC(N)=C2C2=CCC4=C2[C@H](CC2=CN[C@H](N)C=C2C4)[C@@]1(C)O3	2356852833	QTVXCKNBXZJQRZ-SPIVZDDJSA-N	708.812	3.477	0	1	KGAF	
O=C(Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)C3CCC3)C2)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1	61942914	FLCKCEIZVDBINY-DEOSSOPVSA-N	532.641	3.317	0	3	KGAF	
CCCCCCNC(=O)O[C@@]12CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]1(O)CN(S(=O)(=O)c1ccc(C)cc1)C2	169355252	BLDSGFCMOYXVKL-IZLXSDGUSA-N	612.746	3.398	0	3	KGAF	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)CC2)cc1	3933985	KSVPPPPQZURBAT-URLMMPGGSA-N	654.834	3.059	0	1	KGAF	
CCCN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O	26001633	OSNQUPAEVQKVCT-INIZCTEOSA-N	505.358	3.191	0	1	KGAF	
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(S[C@@H](CCO)C(=O)O)O1	27708328	ZPJYUPAWELQATJ-XQPPWWEHSA-N	528.614	3.332	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1	28706692	CGEHKOBNDHVFSK-RPBOFIJWSA-N	510.612	3.219	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3cccc(N)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	29203986	YPFFTIFIHIHLGV-QNMIOERPSA-N	504.539	3.486	0	1	KGAF	
COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H]3c2ccccc2)cc1	31372709	DAPAQENNNINUPW-WIKLWQFOSA-N	505.567	3.051	0	1	KGAF	biogenic,in-vitro
CNC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2c1=O	53025960	SNYPHRBZHRBBDZ-UHFFFAOYSA-N	509.614	3.124	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(NC(C)=O)c3)C(=O)O2)cc1	72138044	HEADQRPOZLZZRR-YPKYBTACSA-N	652.770	3.414	0	1	KGAF	
O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1	95582652	CSCBNPVHZXDTDS-MUUNZHRXSA-N	579.632	3.375	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1cncnc1	95701097	CGOCMQHCURDBDJ-DFIYOIEZSA-N	500.665	3.335	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)Cc1ccncc1	95834196	FNAAMGRZYPAMNF-UNVFRBQDSA-N	556.660	3.374	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O	95861348	ZZJXJNRFUIXODW-YZIHRLCOSA-N	585.748	3.399	0	1	KGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1	95885661	YFVNJWJCKWNIAW-ZVBOOHQUSA-N	515.610	3.205	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C	96903766	PFSHVBJLBKINQV-HEPVXVMXSA-N	534.701	3.379	0	1	KGAF	
CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	98065447	HFPAZJMZLASUCD-ZHGKNVNTSA-N	752.851	3.483	0	1	KGAF	
CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	104446049	PAVWYMNDXQVXCK-LJAQVGFWSA-N	590.769	3.100	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	104542881	YSWORSGLIAKKMX-RPWUZVMVSA-N	541.645	3.075	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621247	AADNAKCSXYCLGA-WUFINQPMSA-N	591.661	3.441	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1C(CO)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2[C@]1(C)COC(=O)c1ccccc1	141637793	SRDIRBTYIYWSJE-VTVLVKLMSA-N	550.648	3.169	0	1	KGAF	
CN1CCN(c2cccc(Nc3nc4cccc(-c5ccc(CN6CCS(=O)(=O)CC6)cc5)n4n3)c2)CC1	146269053	NPELBSOBEYYYKY-UHFFFAOYSA-N	531.686	3.122	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	164273496	LLTOSVNBVGMFDV-IZLXSDGUSA-N	653.777	3.036	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	253782793	PXWCYYFVTRXISV-TWPURHJYSA-N	825.094	3.375	0	1	KGAF	
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1	299863769	QAJBLBPQVIYECG-UHFFFAOYSA-N	532.476	3.294	0	1	KGAF	
COc1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586937972	TUAJEXTVYCGAJQ-HXUWFJFHSA-N	509.636	3.074	0	1	KGAF	
O=C(O)c1cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2cc1F	586942795	KWYBGZJGXSXDDQ-UHFFFAOYSA-N	521.162	3.446	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Cl)c4ccccc4c2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287776	ZHHUSHIPRJOXBL-CCWOLWBXSA-N	623.010	3.149	0	1	KGAF	
CC[C@]1(c2ccc(C(F)(F)F)c(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291796	SCFDGNYFLNAAPY-VYXARDAWSA-N	636.547	3.359	0	1	KGAF	
CCOC(=O)[C@@]1(CC(=O)c2cccnc2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N	963157421	LLZMOZIVMQHGMN-MUUNZHRXSA-N	503.555	3.411	0	1	KGAF	
O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2cccc(OCC(=O)N3CCC(O)CC3)c2)N1	963188916	UNRDJLAKEMIQQW-IFMALSPDSA-N	512.912	3.409	0	1	KGAF	
CC(C)(C)c1ccc(S(=O)(=O)NCCCN2CCN(C(=O)CCNS(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1	1772581073	GWOIVJBXJYWFGW-UHFFFAOYSA-N	606.855	3.463	0	1	KGAF	
CN1CCN(c2cc3nc4n(c(=O)c3cc2F)CC/C4=C\c2ccc(C(=O)NCCN3CCCC3)cc2)CC1	1772634645	OCAKZBUNYURVBC-PTGBLXJZSA-N	530.648	3.057	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(P(=O)(O)O)c(OCC)c2)c1)[C@@H](CC)N(O)C=O	1857578090	QKGAJYRKHWRULS-DHIUTWEWSA-N	563.588	3.182	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)NCc1ccccc1Cl	1857628604	NYYXIZOQUSWVHX-UIOOFZCWSA-N	671.243	3.258	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OCCCNC(=O)C2CCC2)[C@]1(C)O	1857772061	XCZSIUFPANVYFY-YYEFZNIZSA-N	888.194	3.231	0	1	KGAF	
C[C@@H]1O[C@H](OC(=O)[C@]23CCC(C)(C)[C@H](O)[C@@H]2C2=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]2(C)CC3)[C@H](O)[C@@H](O)[C@@H]1O	2356390975	NYDXNTGDGHLJKP-KXRGXRHLSA-N	634.851	3.461	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=C2C1)C=C[C@H]1[C@]2(C)CC[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]2CC[C@]13C	2356406224	QMYWPOINIAPWPV-OVXJCXBYSA-N	748.951	3.441	0	1	KGAF	
COc1ccc(CN2CC3(C2)C(=O)N(Cc2cccc(Cl)c2)C(=O)[C@H]2C[C@H](O)CN23)c2ccccc12	2356417214	UXDZFRBTGGBPIT-XUZZJYLKSA-N	506.002	3.060	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@H](C(=O)NCCCCN)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	2356492863	DLIXGMBBULNEEY-NCONVEHYSA-N	914.291	3.228	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)OC=O)NC1=O	2356553466	AYONPOKGXKLEQQ-IQCOYCBHSA-N	823.011	3.412	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@](C)(O)[C@@]13OC(C)(C)[C@@H](C[C@H]2OC(=O)c1ccoc1)[C@@H]3OC(=O)c1ccccc1	2356570904	ZOEKVOBAKUWQID-BABIHLEZSA-N	642.654	3.166	0	1	KGAF	
CC(=O)O[C@@H]1C=C2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]1(O)COC(=O)CC(C)C	2356633129	YPWCGDRLINNRAD-CNVJREJJSA-N	524.607	3.214	0	1	KGAF	
CC(=O)O[C@H]1CC[C@@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H]2OC(=O)c2cccnc2)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@]13C	2356688614	GTTSSNILRZPHSK-AWSIAHPBSA-N	595.645	3.425	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	66129136	MGSCZTDFMFVTBN-SGQNLQFHSA-N	615.774	3.266	0	3	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95566859	FKANFRXLPYFSCC-FYQCMVGJSA-N	617.746	3.037	0	3	KGAF	
CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	777698	JLAYQKWBYMQCFS-AREMUKBSSA-N	534.657	3.330	0	1	KGAF	
CCc1c2c(nc3ccc(N4CCC[C@H]4N4CCC[C@@H]4OC(N)=O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	26951347	LTTNCJQRXVHOGU-WQQNLHNWSA-N	573.650	3.086	0	1	KGAF	
CC(C)[C@@H](C(=O)O)N(C)C(=O)[C@@H](C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](C(=O)O)C(C)C)OCc1ccccc1	27626806	GJPVONFLVJBXNU-IEAFHPEVSA-N	600.709	3.043	0	1	KGAF	
Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc(CCC(=O)O)[n+]1CCN	27888940	RGGNEHIRDNARSU-ZEQKJWHPSA-O	672.658	3.188	0	1	KGAF	
O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(C2=NCCN2)cc1	28459013	XYVOFUHXLRVWII-MUUNZHRXSA-N	567.671	3.455	0	1	KGAF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(I)cc4c2C[C@@]3(O)[C@H]1C5	28955461	FQPFKUPUPZAADS-LMDOGRNLSA-N	500.336	3.397	0	1	KGAF	
CC(=O)N1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1	29128811	JNCKWWADGCZZGL-UHFFFAOYSA-N	522.997	3.267	0	1	KGAF	
O[C@@H](COc1ccc(C(c2ccc(OC[C@H](O)CN3CCOCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1)CN1CCOCC1	64526850	LPLSKTIANYXCPW-DNQXCXABSA-N	622.603	3.241	0	1	KGAF	
COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3cccs3)CC2)c(OC)c1OC	72117020	RLWBQAMNUFUHJR-UHFFFAOYSA-N	610.737	3.236	0	1	KGAF	
C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[C@@H]1CCCCNC1=O	82088050	CRORUZYZYQGTJO-IINYFYTJSA-N	506.403	3.282	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1	82166577	UGXVPGKACSDZJV-UIOOFZCWSA-N	506.647	3.008	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	82236971	AGOBZCRAADHIGE-YVCBRDFCSA-N	525.115	3.108	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1	95773034	CAYVERVTSCJBAC-SODQHWRNSA-N	691.873	3.337	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)O3)cc1	95820790	QXUGLWBTGLQESK-DRGJWEBESA-N	629.736	3.414	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)CC1CC1	95852785	IWLVCZMDKVXRSC-YYULODDRSA-N	519.639	3.188	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95855267	WXJCYEGRNWVSCE-DRGJWEBESA-N	523.630	3.045	0	1	KGAF	
CS(=O)(=O)[C@H](C(=O)NCCS(=O)(=O)Nc1ccccc1)c1nc2ccc(-c3ccnc(F)c3)cc2s1	145454392	AGYTWOLZIZMLHU-OAQYLSRUSA-N	548.643	3.141	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)c1ccccc1)C(=O)C(=O)NCc1ccccc1	204202554	SHJMSUUOYSQXCT-MYELJEHHSA-N	584.717	3.294	0	1	KGAF	
COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1	206756910	GVHCKZMZGCRHGC-UHFFFAOYSA-N	507.975	3.015	0	1	KGAF	
C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1	255219266	IDGKMGZVTKHZDA-GJOCCXJYSA-N	559.788	3.479	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	299881845	OTJWNYRPFIYXDA-RRWZXMNXSA-N	522.646	3.002	0	1	KGAF	
O=S(=O)(NCCc1nc2ccc(CCO)cc2[nH]1)c1cc(Br)ccc1Br	586943535	ZUPTZGWZBHJRIO-UHFFFAOYSA-N	503.216	3.144	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1	587227430	YJYYAEHIKZYZTA-KCYKTTMJSA-N	631.656	3.327	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4c(N)cccc4C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587251130	ZRMYICBMRGMEGJ-UHFFFAOYSA-N	518.555	3.109	0	1	KGAF	
Cc1c(C)c2cc(Cl)c(O[C@H](C)[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2oc1=O	587285867	OIZQYGDCYCCVJN-ZCUWDABTSA-N	711.116	3.499	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1	587289383	CHDYJVWQFNMXLR-KNMLIEANSA-N	754.116	3.456	0	1	KGAF	
CCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1cccnc1	587302201	NDIJSXGGUJFOKF-BGQHGEOJSA-N	673.671	3.010	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCCC(C)C	587305405	BTGPXVDOSJMNAS-HJSWHDQHSA-N	638.666	3.071	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2Oc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587306999	LBKPKNRICDVXKM-HJSWHDQHSA-N	614.603	3.430	0	1	KGAF	
COc1ccc(-c2ccccc2)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307245	LXBMIKVCUFYDLP-XJSBJYOESA-N	628.630	3.313	0	1	KGAF	
COc1ccccc1-c1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587307514	MYZCVOAJVCKPBQ-CBECFOCPSA-N	642.657	3.487	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CC[C@H](c4ccccc4)c4ccc(O)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315271	LZSDNEFJWARKQC-QURYKMNPSA-N	654.668	3.423	0	1	KGAF	
Cc1ccccc1Nc1nc(Cl)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587319392	VVFFBBIONAYETA-JVJCYBOXSA-N	669.108	3.799	0	1	KGAF	
Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O	587743004	MWBVQXXHPIOSAY-STDWEDCVSA-N	772.713	3.251	0	1	KGAF	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1	587953137	FHPLWTYBGHIYCZ-VXKWHMMOSA-N	537.550	3.035	0	1	KGAF	
COC(=O)c1cc2c(nc1C)Oc1ccccc1[C@@]21c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961947612	DNJUQRPAQKVNGV-RLSUVSHZSA-N	620.662	3.266	0	1	KGAF	
CCc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1	1772616173	ZLZDZRWASQWNSM-UHFFFAOYSA-N	505.556	3.108	0	1	KGAF	
CN1C(=O)S/C(=C\c2cc(OCC(F)(F)c3cnc(=N)[nH]c3)c(O)c(F)c2Br)C1=O	1857572258	RGYCGASXHVAGJS-KMKOMSMNSA-N	505.272	3.333	0	1	KGAF	
CN1CCN(c2ccc(Nc3ncc4nc([S@](=O)Cc5cccnc5)n(C5CCOCC5)c4n3)cc2)CC1	1857756295	OVDJDCRHUQMGSP-KXQOOQHDSA-N	532.674	3.376	0	1	KGAF	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CS[C@@H]3c3ccc(Cl)cc3)s2)cc1	1911580093	GCGHNEMZWJZODI-QGZVFWFLSA-N	542.089	3.348	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c([C@@H](CCO)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCc1ccc(=N)[nH]c1	2356297755	XZZHKPNOMMHTQP-VUFFHGHUSA-N	630.698	3.325	0	1	KGAF	
COc1c(OCNCCC(C)C)ccc2c1O[C@@H]1c3c(-c4cccc(O)c4)cc4c(c3OC[C@@H]21)N[C@@H]1C=C[C@@]2(C(=O)O)O[C@@]1(O4)[C@H](O)[C@H](O)[C@H]2O	2356366754	PPQJHXSFGTZOBO-OOLWRXSUSA-N	704.729	3.025	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H]2OC(=O)CC[C@]2(OC(=O)c2ccccc2)[C@@H]1OC(C)=O	2356406841	HXUOSHVQEFQFEB-CPXULCCPSA-N	814.834	3.459	0	1	KGAF	
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	2356428068	WPBKMWSCHJUZTK-VJRJDCFHSA-N	605.688	3.229	0	1	KGAF	
Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@H](C)O[C@@H]2C=C1NC(=O)[C@H](C[C@@]2(O)c3ccccc3N3C(=O)C4(CC4)N[C@H]32)n2c1nc1ccccc1c2=O	2356629497	HPHYQZNMDQIWSH-YXSCFFDCSA-N	705.724	3.176	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)O[C@H](CCCCC[C@H](C)O)C[C@H](O)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C	2356634379	FYFLUENRPAAKQH-ZWUHPVAQSA-N	518.695	3.231	0	1	KGAF	
CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCN1CCOCC1	2356761603	RGHCLLCINIRVHU-GLKRMMSRSA-N	610.752	3.138	0	1	KGAF	
COC(=O)[C@]1(OC)OC[C@@]23[C@H]4[C@@H](OC[C@@]4(C)[C@@H](OC(C)=O)C[C@H]2OC(=O)C=Cc2ccccc2)[C@@H]2O[C@]4(C)[C@H]5C[C@@H](O[C@@H]6OC(C(C)C)=C[C@]56O)[C@]4(O)[C@@]2(C)[C@@H]31	2356782155	CYXDEGBJXNDNNZ-ITPYOXGQSA-N	780.864	3.071	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=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	2356797890	OOROSWAVDCMMPU-OXXJQDOLSA-N	696.750	3.280	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(CC3=CCNC(N)=C3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@@H](NCC)C=C1	2356828072	IRXVZPYYMYGFIV-IDPLIMQSSA-N	618.731	3.194	0	1	KGAF	
CC(=O)N[C@@H]1[C@H](C)O[C@H](Oc2ccc(C=CNC(=O)[C@H](Cc3cn(C)c4ccccc34)N[C@H](C(=O)NCCc3ccccc3)C(C)C)cc2)[C@@H](O)[C@H]1O	2356834342	KBAWYIMAUNXSBU-MSPCWWSESA-N	725.887	3.200	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@@H](C)O)c3)O2)cc(OC)c1O	2356846971	OSJRGRWRVXWPCO-AIKSBSAISA-N	656.821	3.094	0	1	KGAF	
CC(C)[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@H](C)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O	169668949	JXOFEBNJOOEXJY-FVRSKHFUSA-N	879.109	3.096	0	3	KGAF	
CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	787869	BFUQFOAPDYEAAO-ZEQKJWHPSA-N	565.740	3.389	0	1	KGAF	
COC(=O)c1ccc2oc(C(=O)[C@@H](Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1	1550235	YGRSMPVCBHOYMS-HSZRJFAPSA-N	569.549	3.170	0	1	KGAF	in-vivo
C[C@@H](NC(=O)c1cc(C2=N[C@](CO)(Cc3ccccc3)CO2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1	14960431	PNURYIQMAHVPOC-GDJIYFAZSA-N	539.629	3.463	0	1	KGAF	
CN([C@@H](CNC(=O)C1=NO[C@@H](CCCCNc2ccccn2)C1)C(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1	27313158	UKQQNICRUFWBLJ-OZXSUGGESA-N	579.679	3.366	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@@H](C(CC)CC)CCN1C(=O)[C@H](NC(=O)[C@H](N[C@H](O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1	28104417	ZVMLIIDMIWZBNT-HOIDDBBVSA-N	711.949	3.323	0	1	KGAF	
CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccc(N)cc1	29399681	FBNSKSOTNMECSA-FLBADVGZSA-N	616.825	3.488	0	1	KGAF	in-vitro
CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	49605812	KRZOCBWQKOFXDL-NSOVKSMOSA-N	723.179	3.496	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H]1c2cccc(F)c2C[C@H]1O	49765562	OQIKEPYAYSUVPR-MXPNKOIYSA-N	649.783	3.145	0	1	KGAF	
COc1ccc(C2=NN(CCCCNC[C@H](O)c3ccc(O)c(NC=O)c3)C(=O)[C@H]3CCCC[C@H]23)cc1OC	73258788	CYDUYTLCMWZTJY-HWBMXIPRSA-N	538.645	3.434	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	82236673	QKPMPZHUGIXXBM-AXRVMRSRSA-N	525.115	3.108	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1	95571128	HVUATDLDOVDXQF-AZKZNFPZSA-N	518.010	3.196	0	1	KGAF	
Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	95702655	FRVQXXAIBKGOFS-YOSAUDMPSA-N	503.665	3.480	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(C(=O)O)cc1)O2	95819218	FKZLNMHMENBKSO-UNVFRBQDSA-N	540.661	3.196	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1	95826077	FZDXLENYXHKFRO-DRGJWEBESA-N	629.736	3.414	0	1	KGAF	
CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95826301	IKHNOPCXKIAMPI-MTPWMDRRSA-N	593.791	3.358	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O	95848882	IGAPQDCTLSQDIE-JVAFGIKQSA-N	556.660	3.374	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC2CC2)O3)cc1	95853780	AMGARPWWDIXOQR-OUDXUNEISA-N	515.676	3.358	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95862389	AKYRYXHTEYSMKV-XFAGBWLFSA-N	611.739	3.229	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCc2ccccn2)cs1	104944976	LZSFEKWKSBGENC-OAQYLSRUSA-N	528.656	3.315	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1	104960107	ISYOSMDZQKZTJZ-JOCHJYFZSA-N	541.699	3.109	0	1	KGAF	
C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCCN)C(=O)NC12C[C@H]3C[C@@H](CC(NCC(=O)O)(C3)C1)C2	169328094	KMMUNGYSSYVZGO-NKEVOHECSA-N	645.801	3.409	0	1	KGAF	
COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2F)n1	169694654	HFOSTMUUQSEZEJ-NSHDSACASA-N	521.550	3.217	0	1	KGAF	
O=c1ccn([C@@H]2O[C@H](CO[C@@H]3CCCCO3)[C@@H](O[C@@H]3CCCCO3)[C@@H]2O[C@@H]2CCCCO2)c(=O)n1-c1ccccc1	195516908	YBQVRHHWTGXDDA-GKWSKVFVSA-N	572.655	3.263	0	1	KGAF	
CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc12	205056625	DHQVEXRTMYGRMC-QPJICYPMSA-N	503.933	3.425	0	1	KGAF	
O=c1cc(N2CCN(c3ccc(F)cc3)CC2)n(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)c(=O)[nH]1	205359314	OJQNXBXDCKTQNM-UHFFFAOYSA-N	587.633	3.367	0	1	KGAF	
O=C(COc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ccccc3O2)nc1=O)NCc1ccccc1	209717235	ZVROMVOXKRERAG-HSZRJFAPSA-N	525.561	3.380	0	1	KGAF	
CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3C[C@@H](O)[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	253637412	IGHZDAOOCHJKBY-BERXWQOYSA-N	808.019	3.444	0	1	KGAF	
CO[C@H]1CC(=O)[C@]2(C)[C@H]3CCC4=C(C[C@@H](O)[C@@]4(C)[C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O	255277856	WRODZBLWLIGDPA-QVCWPYHLSA-N	500.632	3.264	0	1	KGAF	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Nc2ccc3c(c2)NCCO3)C(C)C)ccc1OC	299864827	MYZPRGQYGKXHEE-XUZZJYLKSA-N	512.651	3.466	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](n2cc(-c3ccccc3)nn2)C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NS(=O)(=O)C1CC1)C(C)(C)C	473087260	DVXNHBUEYUTVGN-REZOLMAKSA-N	721.881	3.362	0	1	KGAF	
COc1ccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1	586948340	NPEMJMWNSUBLMQ-UHFFFAOYSA-N	537.417	3.449	0	1	KGAF	
COc1ccc(-c2cc3c(cc2[C@@H]2Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O5)OCO3)cc1	587318160	ZBSCIOYBIPWRBD-BGQHGEOJSA-N	672.639	3.042	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](c2ccnc(C(N)=O)c2F)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)CC1CCCCC1	653909273	UJEPKJRQKACXMA-IEEGCQQYSA-N	579.562	3.203	0	1	KGAF	
COc1cc([C@@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)ccc1OCC(=O)NCc1ccccc1	961954885	VTEDCXHYFDERLX-HGSAKIFSSA-N	650.732	3.171	0	1	KGAF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C[C@@]5(C=C[C@@]43C)c3ccc(F)cc3C[C@H]3CCCN35)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	963100711	CKFJGONUUWYNDK-XZGTVFDSSA-N	537.672	3.014	0	1	KGAF	
COC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc([C@@]4(c5ccccc5)c5[nH]cnc5C[C@H]5C(=O)N6CCC[C@H]6C(=O)N54)ccc32)cc1)C(=O)OC	963220020	KRRZSFQIXZWELV-SYROFKDQSA-N	735.819	3.420	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]12CC(=O)C[C@H](c1cccs1)[C@@H]2n1cncn1	963685624	HNAITUCOWZAPDU-VDLOSOJCSA-N	571.659	3.036	0	1	KGAF	
N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccccc3F)C(=O)O)c(Cl)c2)cc1	1772605297	RGJDZBCLNWPAAV-NRFANRHFSA-N	512.925	3.358	0	1	KGAF	
CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O	1772606852	VVHOGOJXZCVGIT-IHZBLBIESA-N	894.862	3.456	0	1	KGAF	
CS(=O)(=O)N1C/C=C/c2cc(ccc2N2CCOCC2)NC2=NC=C(C(F)(F)F)C(=NCc3cccnc31)N2	1772625880	DGNFWRNLCJSJTO-HWKANZROSA-N	561.590	3.127	0	1	KGAF	
CC(C)NC(=O)OC1CCN(c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@H](O)CO[C@@H]65)nc4cc3Cl)cc2)CC1	1772637079	VHWHYFCENXKFDN-CJTFWIGWSA-N	558.035	3.288	0	1	KGAF	
CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](C[C@H](C)CC)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O	1857573935	SVBLJQAMQKXPFK-RTIBGYJGSA-N	762.002	3.297	0	1	KGAF	
C[C@]12C[C@@H](OC(=O)C1=O)[C@@H]([C@@H]1CC[C@H]3[C@@H]4CC=C5C[C@@H](S(=O)(=O)O)CC(=O)[C@]5(C)[C@H]4CC[C@@]31C)CO2	2356404408	NBURNTZGPJGRCR-FIQIMZAUSA-N	520.644	3.291	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@H]([C@H](C)O)[C@@]12C	2356467758	CQNYSPSUCSXRLG-OVECINOISA-N	515.647	3.274	0	1	KGAF	
CO[C@H](C[C@H](C)[C@H](O)C=CC=CCNC(=O)C(C)(C)[C@H](O)C(C)=CC=CCC=Cc1cnc(C)o1)[C@]1(O)[C@H](C)C(=O)N(C)[C@@]12C(=O)O[C@@H]2C	2356626004	HJFUGGXMWBXPMX-GSFFQEMUSA-N	683.843	3.430	0	1	KGAF	
CO[C@H]1[C@H](O)[C@H](C)O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]45O)[C@@]3(C)CC2)[C@@H]1O	2356628693	BKDRFPSNQMXZKP-GRULRIMJSA-N	532.674	3.030	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356640252	UGXWWFQLBWKALP-FKWFRFQNSA-N	557.695	3.321	0	1	KGAF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@@]12[C@H]1CC[C@@H]3CCC4(CCCC4)CC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1	2356778359	SRFOZPPGTCWTNC-MOWJCDPSSA-N	510.679	3.038	0	1	KGAF	
CC(C)[C@@H](O)CC[C@H](C)[C@@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356823996	GQYJROWZIAIKNI-OBNGHNKUSA-N	532.740	3.323	0	1	KGAF	
CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)OCc1ccccc1	6003438	DFSIACYJONKASS-LADGPHEKSA-N	511.619	3.123	0	1	KGAF	
COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1C(=O)N3)N=C[C@@H]1CCCN1C2=O	6041499	VKDJCDSWBKPZPK-JTSKRJEESA-N	548.596	3.429	0	1	KGAF	
CC[C@H](NC(=O)[C@H](NC)[C@@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	26651049	VOOWKQLTXMDXLZ-RIRIGPCISA-N	642.794	3.364	0	1	KGAF	
C[C@@H](O)CNC(C)(C)CNC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O	26830437	AOSRCFXXOGHDIG-JIPXPUAJSA-N	582.709	3.430	0	1	KGAF	
CN1C(=O)[C@H](NC(=O)[C@@H](Cc2cccnc2)NC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21	28952551	OKPNIXKQGNUEAU-RDGATRHJSA-N	513.598	3.474	0	1	KGAF	
CCOC(=O)N1CC[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1	29128483	AYHXZMHKTXHFLA-YLJYHZDGSA-N	545.065	3.025	0	1	KGAF	
NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(CCCc3ccccc3)CC2)n1	34804071	MWDTYWNRQRBAGQ-SANMLTNESA-N	548.688	3.427	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4c[nH]c5ccccc45)CC3)c(F)c2)C(=O)O1	40567653	RVPVZFWTITZSRH-JLXBBBJOSA-N	505.550	3.130	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@H]4CC(c5ccc(C(F)(F)F)cc5)=NO4)CC3)c(F)c2)C(=O)O1	49783767	LTVPBIFMVMINKO-GBXCKJPGSA-N	577.535	3.148	0	1	KGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1	82214403	KVHOITMOQPKGSV-BWBVSYTJSA-N	501.624	3.273	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@@H]3C[C@@](O)([C@H](C)OC(=O)CCC/C=C/CCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2	95611089	ALOWSUHQHSCKDF-CUTCWXJESA-N	783.912	3.228	0	1	KGAF	
CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95772221	IKHNOPCXKIAMPI-IILZIBOQSA-N	593.791	3.358	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95854760	QIAXFYSMNZCFQH-BALWLHIASA-N	554.688	3.048	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)O2	95860589	NWAFLBVTFDLZLX-QIRMHMFVSA-N	580.748	3.449	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NC4CCCCC4)O[C@@H](CO)[C@@H]2O3)c1	95902139	MPXYHEQTTLDTMZ-WHTZKJIOSA-N	530.643	3.329	0	1	KGAF	
CCN(CC)c1ncc(N(CC)C(C)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1	96273524	XUKXBXMAAGAYNG-NRFANRHFSA-N	512.611	3.398	0	1	KGAF	
NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OCc1ccccc1)C(N)=O	96909259	NKQIXAJNNAGYCR-UIOOFZCWSA-N	502.615	3.290	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CNC[C@@H]5C4=O)cn3)nc2n1C1CCCCCC1	118590781	VLUJHZWOUOZYQQ-RXVVDRJESA-N	502.623	3.349	0	1	KGAF	
COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](C)O)C2(CCOCC2)Oc2ccccc21	144247472	BVCJBHZLEXKSFD-CQEOPILBSA-N	598.494	3.279	0	1	KGAF	
CCc1nn2c(C)cc(C)nc2c1Cc1ccc(OC[C@H]2CC[C@@H](NC(=O)[C@H]3NCC[C@H]3O)CC2)cc1	169702692	IFYROALCFSAGPG-VLHNATBGSA-N	505.663	3.276	0	1	KGAF	
Cc1ccc([C@H](Nc2c(Nc3ccc(Cl)c(S(=O)(=O)N4CCN(C)CC4)c3O)c(=O)c2=O)[C@@H]2CCCS2)o1	207401396	SPLGZZDGUQTEHE-OALUTQOASA-N	581.116	3.272	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1CC[C@@H](n2cnc3c(N)ncnc32)O1)Oc1cccc(Br)c1	299808438	SYZGVFWEOUDKTI-GBXZUMRWSA-N	555.326	3.203	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1)OCC	299885106	UYMBIEANIMKRCC-SDHSZQHLSA-N	565.648	3.473	0	1	KGAF	
COC(=O)c1ccnc2[nH]c([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@H]3O)nc12	586913437	ZHZRBQKFKGCMNA-LUQXMDTISA-N	595.693	3.142	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CSc5nc(O)cc(O)n5)[nH]c4c3)cc2)CC1	586967051	SMAVXKJPSKDPRJ-UHFFFAOYSA-N	519.631	3.099	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCO3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203293	DVVXEODAGGHJEV-QJOMHNHYSA-N	575.622	3.313	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)OC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204150	IUBNSBJGOQQVPH-SEXAOGGLSA-N	589.649	3.371	0	1	KGAF	
Cc1nc(-c2ccc(F)cc2)sc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293599	NCGMZPYWSPUJMZ-DCQFCPOKSA-N	651.665	3.382	0	1	KGAF	
O=Cc1ccc(Oc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587308640	SEEGZKORGRODIY-XJSBJYOESA-N	642.613	3.242	0	1	KGAF	
COc1cccc2cc3c(nc12)[C@]1(NCC3)c2ccccc2N(C)S(=O)(=O)[C@@H]1C(=O)Nc1ccccc1	963044727	CGCRDNVCNOPLPR-IXCJQBJRSA-N	514.607	3.420	0	1	KGAF	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C[C@H](OS(=O)(=O)O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356383562	QHSGSLVBZYEUCU-QCEWDIFOSA-N	656.835	3.364	0	1	KGAF	
CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	2356414614	LSLKDWVWAHUJKJ-KXSOJQAOSA-N	548.728	3.201	0	1	KGAF	
CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@@]2(O)COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C	2356648482	CIZJPULCDUBAOL-PIXUTCIVSA-N	682.760	3.467	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@@]6(O)[C@@H]5CC[C@@]4(O)C3)O[C@@H]2C)O[C@H](C)[C@@H]1O	2356668220	HZNZWAPQMPCEHW-PVMOVDCWSA-N	664.833	3.135	0	1	KGAF	
COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3CC(=O)c4c(O)cc(O)cc4O3)cc2OC)ccc1O	2356672614	RCMHKXTXFBYCTJ-LUPFDQBXSA-N	528.510	3.009	0	1	KGAF	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2	2356739109	BLTYSATYRVZWPM-LGZHOBANSA-N	506.518	3.064	0	1	KGAF	
CCC(=O)[C@]1(C)OC(=O)[C@H]2[C@@]3(C)[C@H](OC(C)=O)C[C@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]3CC(=O)[C@]2(C)C1=O	2356782147	CXIBGLGUMUUSBO-JKMHVLJHSA-N	502.604	3.415	0	1	KGAF	
CCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@@]4(O)[C@H]([C@@H]5CNCN5)C(Cc5ccccc5)=C[C@@]3(O)[C@@H]4O)cc3oc(-c4ccc(OC[C@H](O)c5ccc(N)[nH]5)cc4)cc(=O)c3c2O)c1	2356873802	YIYBSLYBLNFZQF-HONRETFBSA-N	918.953	3.365	0	1	KGAF	
O=C(Cc1cccc(NC(=O)C2CCN(C(=O)C3CCC3)CC2)c1)Nc1cccc(C(=O)N2CCOCC2)c1	61942875	PDAHZIQGKPOCLR-UHFFFAOYSA-N	532.641	3.317	0	3	KGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@]1(C)C[C@@H](O)CC(C)(C)C1	13759530	RVUJRRBCTAYDMG-FSDPBTBWSA-N	531.694	3.485	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5ccccc5n4C)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	27306026	LSVYZJUDHOQCPT-UHFFFAOYSA-N	610.719	3.427	0	1	KGAF	
COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCc3nc(C)oc3C)cc(N(C)S(C)(=O)=O)c2)c1	29037423	XWXGQIHGYRQPIQ-XDFJSJKPSA-N	663.797	3.118	0	1	KGAF	
CC[C@@H](C)CNC(=O)[C@@H](C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C(=O)COc1ccccc1)[C@H](O)C(=O)O)C(C)C	36188246	PSWWSKOMFPZUDY-GAEHMECBSA-N	590.758	3.337	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(CC=C(C)C)c3ccccc3[C@]23CCC(=O)N(CCc2ccccn2)C3=N1	66157248	LKBNIFCNTLKUNY-FREGXXQWSA-N	528.609	3.352	0	1	KGAF	
CCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CCNC(=O)OCc1ccccc1	82214196	GJRDWNCJJKQKEE-LOSJGSFVSA-N	511.619	3.414	0	1	KGAF	
CC(=O)c1cc(C)ccc1OC[C@H](O)CN1CCN(C[C@@H](O)COc2ccccc2C(=O)c2ccccc2)CC1	84687831	OWJOVPIFAIJRFW-KAYWLYCHSA-N	546.664	3.226	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@H]1CC[C@@H]2CCC[C@@H]21)C(=O)N[C@@H](CC(C)C)C(=O)O	95543758	UJSOJPDHNUFLSP-VNWSRANFSA-N	783.024	3.387	0	1	KGAF	
CCNS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC	95552815	MIPNODJPKTVQHX-UHFFFAOYSA-N	619.458	3.011	0	1	KGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95716484	RGTYKWUUEJZRMQ-SKPFHBQLSA-N	503.665	3.482	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95772536	CAYVERVTSCJBAC-ZQIPMTRKSA-N	691.873	3.337	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809123	WYELLDIHFVYNAJ-ULQPQYINSA-N	686.854	3.463	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)O2	95856063	NWAFLBVTFDLZLX-XNCCSTQDSA-N	580.748	3.449	0	1	KGAF	
CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104360993	APXZIOOHIBLADZ-BDYUSTAISA-N	614.143	3.283	0	1	KGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CNC(=O)OCc2ccccc2)C1	104594354	LQPUUQVJZGUEQC-KCHLEUMXSA-N	578.710	3.134	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	104623828	OMMIPXQHSNPZRP-KHGZIGHDSA-N	558.635	3.419	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)c4cnccn4)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	105123838	HUHFGUKQYFKLPH-UHFFFAOYSA-N	573.654	3.461	0	1	KGAF	
CN1CCN(CCCOc2cc(C(N)=O)c3ncnc(NCc4ccc(C(F)(F)F)cc4)c3c2)CC1	114346435	HMUXYNLHZILXOH-UHFFFAOYSA-N	502.541	3.376	0	1	KGAF	
NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc1-2	137520723	ZOLNTDYLMKCDJX-UHFFFAOYSA-N	591.593	3.204	0	1	KGAF	
CCCC[C@H](OC(=O)CN1CCN(CCO)CC1)c1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3[C@H](CCCC)OC(=O)CN3CCN(CCO)CC3)CO[C@H]12	150605708	DEODNUZHRUGOEN-DEFMILBKSA-N	867.050	3.004	0	1	KGAF	
CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C	169354394	KDVVGAZDAXSUBA-LBNVMWSVSA-N	532.703	3.257	0	1	KGAF	
COc1cc([C@@H]2c3c(cc4c(c3OC)OCO4)C[C@@H](COC(C)=O)[C@@H]2COC(C)=O)cc(OC)c1O	169356263	CVKBCUSNCVHWLY-SPEDKVCISA-N	502.516	3.193	0	1	KGAF	
COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)CC(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@@H](OC(C)=O)[C@@](O)(O3)C(C)(C)/C=C/[C@@H](C1)O2	255220876	JEHAMBABWZFXRB-XCGLYIQUSA-N	866.995	3.414	0	1	KGAF	
CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1	261146269	NXWXUDHOUKWAQU-MEMLXQNLSA-N	555.701	3.188	0	1	KGAF	
C[C@H](CCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](OS(=O)(=O)O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	299823154	DMFILKULTMUHQI-KHLWDBHXSA-N	604.762	3.477	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1	299830181	WYFXWUPYXCJJHI-WAYBOUOXSA-N	771.960	3.436	0	1	KGAF	
C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	299850493	TVPOLIFUNGGLJS-GRDZQZRQSA-N	505.696	3.440	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	299882418	PRXNHPVTFNYUDH-IEUSDUHPSA-N	610.708	3.233	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	299885532	VPRVAEPWZRDGOU-MXSCXNJPSA-N	550.700	3.431	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2	299886393	XCRJYSAFZAOXCT-HDYLNDSGSA-N	557.780	3.475	0	1	KGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cnc(C(F)(F)C(F)(F)F)cc4[nH]3)cc2)CC1	586956464	KZGADPNDUHZANY-UHFFFAOYSA-N	503.453	3.132	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cn1nc(C(F)(F)F)cc1C	587288571	JYVPDPDVQMZAFZ-LMWQPGMKSA-N	714.646	3.218	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@H](c4ccc(F)cc4)Nc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291715	BAITYXQYSZCUNY-HUVFXRKHSA-N	657.647	3.487	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccc(F)cc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293570	MVYBTENVRHAFFF-QVOCDDILSA-N	616.594	3.443	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4nc(-c5ccccc5F)sc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587296100	ZERDOZHPEWOXKS-VQWKECGXSA-N	663.676	3.390	0	1	KGAF	
CO[C@@H]1C[C@H](OC(C)=O)C(C)(C)/C=C/[C@](C)(O)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@H](C)[C@H](OC(=O)c3ccccc3)[C@H]2/C=C\1C	618006075	CEUSEQHKXLPIFV-XKZKUFEFSA-N	588.694	3.132	0	1	KGAF	
CCn1nc(C)c(C(=O)C[C@@]2(C(=O)OC)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1C	963167204	DQVSIDRPJHPQHT-IIBYNOLFSA-N	501.889	3.432	0	1	KGAF	
COc1cccc([C@@]2(Cn3cnc4c(nnn4Cc4ccccc4)c3=O)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1	963699239	BLGYFUVQWYOBPQ-QXGWMLRCSA-N	685.741	3.102	0	1	KGAF	
COc1cc2c(Nc3ccc(N4CCN(C)[C@H](F)C4)cc3)ncnc2cc1O[C@H]1CO[C@@H]2[C@@H](F)CO[C@H]12	1772579087	XJJAPLKPKZLYTN-ZIVGMFRUSA-N	513.545	3.313	0	1	KGAF	
Cc1cc(C)c(N(C)c2nc(Nc3cc(N4CCOCC4)cc(S(C)(=O)=O)c3)ncc2F)cc1CO	1772597052	BKHJHXMKWIXRTE-UHFFFAOYSA-N	515.611	3.476	0	1	KGAF	
NC(=O)c1nn(-c2ccc(C(=O)NC[C@@H]3CCCCN3CCOCCNc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1	1857554629	XCRTYJKBXRNWFO-UVMMSNCQSA-N	954.924	3.362	0	1	KGAF	
CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(=O)NCS(C)(=O)=O)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1	1857581594	BRCYMCXWFPOFCG-QAXCHELISA-N	791.972	3.076	0	1	KGAF	
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@H](c2ccc(F)c(CC(=O)N(CCO)CCC(C)C)c2)NC(=O)N1	1857642602	UUWDCNHWTSARQA-SANMLTNESA-N	536.608	3.378	0	1	KGAF	
CC(C)[C@@H]1NC(=O)CC=Cc2ccc3ccc(cc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O	1857748311	LXEAIEIOUDXADY-KQFQIQHFSA-N	520.630	3.002	0	1	KGAF	
C[C@]12C[C@@H]3O[C@]45OCO[C@@H]4CCO[C@H]5O[C@@H]3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	2356491508	KMLVLRFENCOQRL-CMGQMZNHSA-N	514.615	3.373	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O[C@H](OCC(=O)O)[C@@H](O)C(=O)O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	2356533882	CGACRJSIKAAWCW-HZOLOOBUSA-N	810.931	3.020	0	1	KGAF	
CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5C5(c6cnc[nH]6)CCNCC5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]21C	2356699741	ICHWNNSJWFQLAF-QXJHPXLKSA-N	911.191	3.414	0	1	KGAF	
CNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OCCO)c1)CC[C@@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2c(c1)=CCN=2)C3	2356831324	JOEZMQSGJMBDHV-AKIYRIGSSA-N	678.782	3.356	0	1	KGAF	
NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1C[C@@]2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1ccccc1	8774769	IXEPKFWSWNUOEB-WAWFKKHISA-N	678.771	3.109	0	3	KGAF	
COc1cc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc(OC)c1	2928163	XOXZLXXSIJNXKA-UHFFFAOYSA-N	511.394	3.178	0	1	KGAF	
Nc1ccccc1CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	4201212	FASQNWAOYGNNEP-BDYUSTAISA-N	530.625	3.388	0	1	KGAF	
CNC(=O)CCCCCN1C(=O)N(CCCCCC(=O)NC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1	14907455	IGFDAOYJCCNRSG-CKROWEISSA-N	580.770	3.281	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)c4ccc(C(=O)OCC)cc4)cn3)nc2n(CCC)c1=O	28567809	OGJMAUASQGWCKO-UHFFFAOYSA-N	519.558	3.207	0	1	KGAF	
COc1ccc(Cn2nnc(C(=O)NCCCCCN3CCN(c4ccccc4OC)CC3)c2C)cc1	28604066	NLDBOKLMUAUKIM-UHFFFAOYSA-N	506.651	3.374	0	1	KGAF	
O=C(C[C@H]1S[C@H](c2cccs2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12	29389981	UTGOKZZHASSFQF-VAVYLYDRSA-N	566.749	3.389	0	1	KGAF	
CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@]1(C)C[C@H](O)CC(C)(C)C1	34803076	RVUJRRBCTAYDMG-CPVANYHMSA-N	531.694	3.485	0	1	KGAF	
O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N2CCOCC2)C1=O	35324486	TUAHGRKKOUYXOW-AREMUKBSSA-N	515.545	3.016	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1	38143964	YLXWXGNIEBHABW-NYDCQLBNSA-N	543.664	3.396	0	1	KGAF	
C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N[C@@H](CO)CC(C)C	43554265	MECXSLZVOFBZPX-KQJBURTISA-N	523.696	3.206	0	1	KGAF	biogenic
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N3CC[C@@H](OC)C3)cc(-c3ccccc3)n2)CC1	49710460	FYQUKYREUIGHPL-RSXGOPAZSA-N	653.733	3.402	0	1	KGAF	
CCc1c2c(nc3ccc(OCCC[n+]4ccccc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	53244184	CFERQBUKAROHBB-PMERELPUSA-N	512.586	3.399	0	1	KGAF	
CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C	95610937	OCOVBQLIWSXCRN-MSDIBOSLSA-N	787.856	3.062	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O	95773303	PNAJLPKSBCVWQH-AFKLWXAFSA-N	579.719	3.338	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC2CC2)O3)cc1	95826345	QXAOQHVOPCCVBV-NOMHHCBYSA-N	529.703	3.287	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc2cn(nn2)CCCC1=O	95856080	WYPGSQIBOYUSAK-TYBLODHISA-N	551.648	3.154	0	1	KGAF	
CC(C)(O)CCC(=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	95912408	YQLCUPUXBKOMCZ-ORKAXONXSA-N	518.691	3.153	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104534757	OMZYGCDMMXCMAX-ZEQRLZLVSA-N	541.645	3.075	0	1	KGAF	
COc1cccc(OC)c1CNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2cc(OC)c(OC)c(OC)c2)n1	105171533	RAXYJBSYZSHNKN-UHFFFAOYSA-N	565.627	3.103	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@](C)(Cc1ccccc1)NC(=O)OC(C)(C)C	169713260	ASEFDWGOBWNUTF-GBNMHOGNSA-N	826.045	3.482	0	1	KGAF	
CN(Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	206316980	UFXDBVWUCCBTIQ-VWLOTQADSA-N	513.570	3.377	0	1	KGAF	
CO[C@H](C[C@@H]1CN(C)[P@](=O)(OC[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]2O)O1)Sc1ccccc1	221577417	VBPAEHGBIIHYHA-MCDKCMBCSA-N	618.443	3.161	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)[C@@H](C)CC)Oc2ccc(OC)c(c2)/C=C\NC1=O	238744842	SHBIMKKIABDMOU-GYQMASCUSA-N	627.827	3.182	0	1	KGAF	
CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1OC(C)=O	255240330	MXZNPJAAHPKAFU-PNWSUDBXSA-N	967.156	3.126	0	1	KGAF	
C[C@H]1O[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[C@H](O)[C@H]1O	255248008	NQOMDNMTNVQXRR-LQLMGGQSSA-N	504.664	3.485	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	299882213	PIRDJNDGFHIWFT-XAZDILKDSA-N	590.721	3.144	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cccc(C(N)=O)c7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586910488	PLIIVVPSPWQYRJ-BBILYIBGSA-N	579.694	3.059	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1CN(C(C)C)C(C)C	587296308	XSKKGINFBJYYEP-NVGCTPTOSA-N	665.736	3.265	0	1	KGAF	
CCCCC(CCCC)[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311913	XKZQHFYDLKCJEM-NJDBQJJSSA-N	572.651	3.261	0	1	KGAF	
CN1C(=O)N(CCCC[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)[C@H]2[C@H]1N=CN2C	587341183	VOCVMPPRQONTCV-CCUFPCEUSA-N	508.550	3.382	0	1	KGAF	
O=C(O)[C@@H]1[C@@H]2Cc3cc4c(O)nc(O)nc4nc3C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21	587559285	WPPQWMHDDIGULQ-VEQVNTQVSA-N	524.533	3.485	0	1	KGAF	
CN1CCCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772583177	RECNHQPHDZQOAY-UHFFFAOYSA-N	558.977	3.264	0	1	KGAF	
Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1cc(Cl)cc(NS(C)(=O)=O)c1)CC3	1857600505	GGHDEWXYOLNPNC-UHFFFAOYSA-N	545.061	3.077	0	1	KGAF	
CCCS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)COc4cccc5c4C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)cc32)CC1	1857601257	PEUSDEWQOXPYLH-PMERELPUSA-N	784.917	3.416	0	1	KGAF	
O=C1[C@H](Cc2ccccc2)N(S(=O)(=O)c2ccc(O)cc2)C(=O)[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(O)cc1	1857638955	JIDIUFAYOFZXKK-NSOVKSMOSA-N	606.678	3.069	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(cc2)C=CNC1=O	1857743990	FVNFFLRFGDISJF-KWXSAKIRSA-N	557.695	3.321	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3CO[C@H]4OC[C@@H]2[C@H]43)cc1	1857755418	LPOGCPBSJNMSIO-KKJCGKTPSA-N	588.723	3.048	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@@H]3C3=CC[C@@H]5[C@]6(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]6CC[C@]5(C)[C@]3(C)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	2356423100	NZGKXMFXAUOPFU-YYVHWCGNSA-N	778.977	3.436	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]2(C)[C@@H]1OC(=O)c1ccccc1)[C@@H]3O	2356637985	NNIHOVDDAZGURH-XROKGYSKSA-N	636.694	3.400	0	1	KGAF	
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O[C@@H]1c3cc(O)cc(O)c3C(=O)O[C@]1(C)O)C(=O)OC2	2356648544	HFLIGULWCMOSDN-SQHAQQRYSA-N	528.510	3.223	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43C)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356688764	LMZSCLAHNSQLBW-DJOBYVHESA-N	678.860	3.239	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@@H](C)OC1=O	2356786823	BCFRTNHKQCXFNX-SGDRWEMZSA-N	668.740	3.294	0	1	KGAF	
CCN[C@H](CCC1=C[C](N)NC=C1)COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O	2356826628	LHXIANSDLCPDDY-AQCTUAEDSA-N	598.717	3.277	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4s3)CC2)cc1	26177108	KUUPCMFDTHAEBO-UHFFFAOYSA-N	503.049	3.393	0	1	KGAF	
CCC[C@H](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)N[C@H](C)CC	28385157	QUYMXKYHCFJIIB-RBQTUELASA-N	695.906	3.082	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)C(=O)COc1ccccc1	28764040	MFMCGQNQIVGFRU-ALTZYDRJSA-N	573.646	3.193	0	1	KGAF	
Cn1cnc(CN2C[C@@H](N(CC(=O)NC(C)(C)C)S(C)(=O)=O)Cc3cc(-c4ccccc4)ccc32)c1	28816092	IKYHLEOPTQOZAC-DEOSSOPVSA-N	509.676	3.195	0	1	KGAF	
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C	29126018	ZGFYABDNTRFEFK-CVUKMJLFSA-N	665.873	3.118	0	1	KGAF	
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(O[C@H](C)C(=O)O)ccc3N2)c1=O	29129055	IEEAWQAQKWONPT-CYBMUJFWSA-N	532.600	3.136	0	1	KGAF	
O=C1COc2ccccc2N1C1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCNC3)CC1	34804873	MZGWUWFJBFMLKV-QFIPXVFZSA-N	555.601	3.466	0	1	KGAF	
CNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1	49888882	MFQZSFZGLACSHP-LPOYSWGPSA-N	660.837	3.267	0	1	KGAF	in-vivo
Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCC[C@@H]4CO)cc23)n[nH]1	72180735	LSEOXFVSQOHSDK-HXUWFJFHSA-N	561.672	3.399	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CC(C)C)C(=O)N2	82165236	AUGZEVKLEDMUFN-GGBSJPMNSA-N	510.679	3.286	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1	82235361	PSSGUGPOPBLXOR-TUACAJSNSA-N	532.751	3.482	0	1	KGAF	
Cc1nc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@H]3NCCN(Cc4ccccc4)C3=O)c2)cs1	138841260	JCNCCHUDAASMSY-YPKYBTACSA-N	611.768	3.426	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(Nc3ccccc3)nc(-c3ccccc3)n2)CC1	168292519	ZBAYFWMDLXADHX-QFIPXVFZSA-N	560.611	3.151	0	1	KGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](CN1CC2)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1	169360652	BENLNNHVUOCUNH-JVFUWBCBSA-N	510.587	3.275	0	1	KGAF	
O=C(Cn1ccc2cnc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3)nc21)N1CCCCC1	219741881	BWOFZDRTMFRKJS-SANMLTNESA-N	525.657	3.337	0	1	KGAF	
CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5	221197326	DWFNYQNOFWYTOA-YRUBBQLKSA-N	509.691	3.106	0	1	KGAF	
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	253639852	VOQJJAIZNUTYMH-GGHCKREXSA-N	694.951	3.181	0	1	KGAF	
CC(=O)O[C@H]1[C@H](O)[C@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)[C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]12C	255277154	WLWKLTIIRAWGET-CFDLGVPUSA-N	664.877	3.471	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	299880143	LTNMUUMBGPAQEZ-SQMFLSJESA-N	536.673	3.311	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H]1CCO[C@H](c2nc(C(=O)NCCc3ccccc3)cs2)C1	473146964	DWODQQODGUJQCS-XSOUBHFCSA-N	569.772	3.467	0	1	KGAF	
O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O	504241678	IKOJGZXGNJBEAX-NGDRWEMDSA-N	604.663	3.426	0	1	KGAF	biogenic
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Cl)c(Cl)nc2[nH]1	587039911	GVDOPIMHWAXUDF-QEWYBTABSA-N	514.483	3.277	0	1	KGAF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1	587202329	CUPMUUINQOSTHP-GOSISDBHSA-N	511.526	3.461	0	1	KGAF	
CCCOc1cc(Cl)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCC	587284620	KZMZFSORJDJGBX-PUJFXAHDSA-N	659.084	3.478	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1ccccc1OC	587304975	CFDGRRJBQRFBKP-QPBKTWBUSA-N	688.682	3.233	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccccc2)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587309280	CDQIFGABVOAJTD-AVZIZDPMSA-N	612.631	3.034	0	1	KGAF	
COc1ccc(OC)c(Nc2nc(C)c([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)c1	587316835	HSXOLYYUDXUGJK-POXIHYNZSA-N	708.742	3.337	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)CC2=O	587470901	PBWGTGGOBLRBEL-WXNYECDESA-N	771.916	3.174	0	1	KGAF	
O=C(O)[C@@H]1[C@@H]2Cc3cc4c(O)nc(O)nc4nc3C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21	587559286	WPPQWMHDDIGULQ-VNJOCVIMSA-N	524.533	3.485	0	1	KGAF	
CCOc1ccc2nc([C@H]3c4ccccc4C[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)N3C(C)=O)ccc2c1	961947022	DILLPIINHCIBRE-OIFRRMEBSA-N	552.631	3.415	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1cc(C)cc(Cl)c1	962045509	PPVLECIESLPRBM-GSDHBNRESA-N	506.002	3.429	0	1	KGAF	
COc1cc(OC)nc(Oc2cc([C@@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)ccc2OC)n1	963701750	INHMLZGOGUMWGR-NDIVSWGXSA-N	600.628	3.498	0	1	KGAF	
CO[C@H](C)C(=O)N1CCc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1	1772597347	FQWWKVZBYLUHMI-CQSZACIVSA-N	511.520	3.399	0	1	KGAF	
C[C@@H]1C[C@H](O)[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)(C)[C@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	2356744911	OZXWCKDLDCHGLN-KAUFELPNSA-N	634.851	3.319	0	1	KGAF	
COc1ccc([C@@H]2[CH-]C(=O)c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@](O)(C5(C6=NC=NC6)CCCCC5)[C@H](O)[C@H]4O)c(OC4(O)CCCCC4)c3O)O2)cc1	2356874364	YVLFSJGABJJYHP-UGAQYZCVSA-N	723.752	3.028	0	1	KGAF	
COc1cccc(NC(=O)N(C)C[C@H]2Oc3ncc(Br)cc3C(=O)N([C@H](C)CO)C[C@H]2C)c1	61922034	APFYDMBCHFPMJM-STXHMFSFSA-N	521.412	3.237	0	3	KGAF	
O=C1N[C@H](Cc2c[nH]c3c([C@]45C[C@@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@@H]4Nc4ccccc45)cccc23)C(=O)N[C@H]1Cc1ccccc1	257381684	AWMBNXCUMNOLQI-ORRYFCKESA-N	664.766	3.316	0	3	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSc1ccc(F)cc1)NS(C)(=O)=O)C(=O)NC(C)(C)C	14943177	QZDJOQNQPQZWDU-JIMJEQGWSA-N	610.818	3.390	0	1	KGAF	
C[C@H](NC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1	27216166	HWQQGRXDDDFVSU-VJBMBRPKSA-N	659.618	3.104	0	1	KGAF	
O=C(N[C@H](Cc1cccc2ccccc12)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CO)OCc1ccccc1	28090475	NCRYZVVKCQAARP-YLWZKEKXSA-N	649.748	3.209	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	28102139	MTEYIGBTTNVDSH-KCHLEUMXSA-N	587.673	3.436	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](C(=O)Cc1ccccc1)[C@H](O)C(=O)O)C(C)C)C(=O)N(C)c1ccccn1	36774641	WVFVYHKXJBDHSE-CDDKKQNXSA-N	668.832	3.003	0	1	KGAF	
C[C@H](Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1)NC[C@H](O)COc1cccc2c1n(C)c(=O)n2C	40585039	SNPVJJRSHZIKET-NQIIRXRSSA-N	505.571	3.328	0	1	KGAF	
O=C(NCc1cccc(Cl)c1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O	49757029	ZGHNWXRRNSTMDY-CMCWBKRRSA-N	636.903	3.349	0	1	KGAF	
O=C(CCN1CCCC[C@@H]1CCO)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCN4CCCC[C@H]4CCO)cc3N=C2C=C1	49767786	OBHJXNYEVPQPTH-PBWSGDRGSA-N	591.753	3.334	0	1	KGAF	
COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52I)c2ccccn2)CC1	71318667	YTOGOMGUCNEXIR-UHFFFAOYSA-N	568.459	3.171	0	1	KGAF	
COc1cc2c(cc1OC)CN(C(=O)CCC(=O)OCCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)CC2	72124629	HCIMUHZXTKHLBU-UHFFFAOYSA-N	617.677	3.006	0	1	KGAF	
COc1ccc(/C=C/C(=O)Nc2ccc(-n3cnn(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)c3=O)cc2)cc1OC	72179388	OUSQNASWKPKAEN-XUNMIXBDSA-N	603.586	3.161	0	1	KGAF	
COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)c([C@@H](CO)C(=O)c3ccc(O)c(OC)c3)c2)ccc1O	85737927	CXFUYRRLYOTRBZ-TUNNFDKTSA-N	552.576	3.362	0	1	KGAF	
CC(C)[C@H](O)C(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@H]4O[C@@H](C)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C	95540349	LQKSLCNTRSRVGF-GRYANLEHSA-N	738.915	3.015	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95611936	CPUSLIQWJPPCAC-SKMBVLRASA-N	798.933	3.342	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C	95680525	YFTKZPWGCAXANX-PMAPCBKXSA-N	558.623	3.392	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95833031	ZCWKABOOQHCRBT-IUKKYPGJSA-N	611.739	3.229	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)CC1CC1	95853251	IWLVCZMDKVXRSC-GAKIBJFNSA-N	519.639	3.188	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1	95856175	ZYJWUVAGQMLIFK-WURXVLGASA-N	647.772	3.045	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@@H]21	95891809	MZLAOYNCCFHIEG-ZVZYQTTQSA-N	511.522	3.450	0	1	KGAF	
COC(=O)c1c(CNC(=O)c2ccc(N3CCOCC3)nc2)c(=O)c2ccc(F)cc2n1-c1ccccc1	96170261	KUBIYYHWKAAPEV-UHFFFAOYSA-N	516.529	3.078	0	1	KGAF	
COC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@@]1(C)CCCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1)[C@@H](C3)C2	101543913	DZLDGEWDEICTCW-VIIMTXJVSA-N	572.646	3.484	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104346772	DUZFVZIGEWKQEG-RYRVMRHHSA-N	639.819	3.423	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1cccc(OC(F)(F)F)c1	104959422	XKROKOAORRDAKG-LJQANCHMSA-N	580.541	3.211	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NC(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	169344543	DAZGAOXZRMMFPQ-FGYVJHOESA-N	918.176	3.478	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169713216	YCORHQFIUPALIG-HZXGDCKGSA-N	776.980	3.439	0	1	KGAF	
CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)c2o1	238741140	KRKRWTYDEOYAPD-LOPVRYHUSA-N	686.666	3.393	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN	299880064	LRCVCOCEBBFGSM-KSNOWIBYSA-N	550.144	3.265	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2	299882897	QMPLOKJGPGOIMT-VAPDBKPJSA-N	560.736	3.402	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O	299883785	RZTGFRGAFUGHGA-LNBJVWSJSA-N	520.674	3.425	0	1	KGAF	
COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC	299887123	YIHNDBKLYILHNV-BUKVSMQUSA-N	516.938	3.142	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(COc5ccc(S(=O)(=O)N(C)C)cc5)[nH]c4c3)cc2)CC1	586931460	CYOCFUGSLKODST-UHFFFAOYSA-N	576.723	3.434	0	1	KGAF	
O=S(=O)(NCc1nc2cc(Br)c(Br)cc2[nH]1)c1ccc2c(c1)OCCO2	586942658	YPQOBIFAHICHLW-UHFFFAOYSA-N	503.172	3.338	0	1	KGAF	
CCC[C@]1(c2ccc(OC(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290450	WADBNYMDENLTEM-CVIZDBQZSA-N	648.583	3.490	0	1	KGAF	
COc1cccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587309047	VGCYPPBNQPTOGH-AVZIZDPMSA-N	628.630	3.313	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCc4ccc(-c5ccccc5)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314442	ZGZVBOJVMVQSRR-SCZJZVEPSA-N	624.642	3.405	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc3c(c(O)c2C(=O)c2c(O)cc4c(c21)O[C@H]1O[C@@]4(C)[C@H](O)[C@H](N(C)C)[C@@H]1O)[C@H](O[C@@H]1O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]1OC)C[C@](C)(O)[C@H]3C(=O)OC	587467615	BFPFOBWDYFPUKN-IKQINYDKSA-N	964.027	3.474	0	1	KGAF	
CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2cc(C(=O)O)ncc2Br)c1OCC	587941131	RXOWHWXNOYJJLL-UHFFFAOYSA-N	513.341	3.340	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]1(c1ccc(C(=O)O)cc1)c1cccc(O)c1	963686397	KGZOMYIFXDRFLH-ALKXEMMNSA-N	552.583	3.496	0	1	KGAF	
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCOCC4)cc3OCCO)nc2N1C1CCCC1	1857579787	FVLMDPWEHBGZDD-JOCHJYFZSA-N	538.649	3.004	0	1	KGAF	
CON1C(C)(C)CC(C(=O)NCCCC[C@H](N)C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CC1(C)C	1857595000	YVIRHXCYPNGUFZ-SANMLTNESA-N	656.800	3.267	0	1	KGAF	
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2OC(=O)C=Cc1ccc(OC)c(OC)c1	2356356936	OSGULNOCFPGGSK-KDBKLOSESA-N	597.749	3.159	0	1	KGAF	
CCCCC[C@H](C[C@H](OC(=O)[C@H](CNC)NC)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)OC(C)=O	2356367191	XWEUPBWNZMMKNL-NIYJGHKDSA-N	547.737	3.251	0	1	KGAF	
CC[C@H](C)C(=O)OC[C@@]12[C@H](OC(=O)c3ccoc3)[C@@H](OC(=O)c3ccoc3)[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@@](C)(O)C[C@@H](OC(C)=O)[C@H]2OC(C)=O	2356507189	XVZIBJCJWVZVHE-FTQFYMICSA-N	732.732	3.327	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@@H](O)[C@@H]2CCO)cc(OC)c1O	2356510038	LJTQIPYVUUCVQY-OYNKEPASSA-N	641.762	3.055	0	1	KGAF	
CC1=C(C)[C@@H]2C3=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356578157	GWYQGWNTTYSJEW-MHZARMRISA-N	632.835	3.383	0	1	KGAF	
CO[C@@H]1CO[C@@H](OCC[C@@H](CC[C@H](C)[C@@H]2[C@H](O)[C@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(C)C)[C@H](O)[C@H]1O	2356695054	RTMBOQDHPKLNKR-CBLULYDESA-N	626.872	3.107	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3ccc(C4=NNC(=O)C[C@H]4C)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC	3981228	OZUHZRXDNSSAMN-YHYVQYDKSA-N	529.597	3.331	0	1	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCc2nc(C)no2)C(C)C)ccc1OC	14967654	MFOAMUSEPUAMJH-OCFYOKIWSA-N	548.725	3.470	0	1	KGAF	
CC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C	26015288	QOXMLUHTRMYNKF-OIFRRMEBSA-N	587.717	3.484	0	1	KGAF	
C[C@@H](N[C@H]1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](N)Cc2cccnc2)CC1	28349661	BBEOTSQQEUXWMQ-FSYRHIKOSA-N	618.226	3.084	0	1	KGAF	
C[C@@H]1CC[C@@]2(C(=O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2[C@@H]1C	38143858	CLZXUPFAWZANJB-BQWAZKHISA-N	648.834	3.413	0	1	KGAF	
Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(CNC(=O)CO)c1	49014040	UIIVHABJXIQXPN-UHFFFAOYSA-N	507.331	3.433	0	1	KGAF	
CCOc1ccccc1N1CCN(CCCn2ncc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2=O)CC1	49878399	NHILJOJYEYHQHF-UHFFFAOYSA-N	555.079	3.063	0	1	KGAF	
Cc1cc(C(C)(C)c2cc(C)c(OC[C@H](O)CN3CCN(C)CC3)c(C)c2)cc(C)c1OC[C@@H](O)CN1CCN(C)CC1	64527342	HYARATZRBNBONA-MEKGRNQZSA-N	596.857	3.220	0	1	KGAF	
CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](O)c2ccccc2)C(C)(C)C)CSC1(C)C	72123781	UWTRJVWPXJVOPM-UZINISAASA-N	654.874	3.182	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95772708	UNUBRXYGYPBDEV-JOUUIMRQSA-N	689.839	3.336	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)O2	95854472	NWAFLBVTFDLZLX-RNVDEAKXSA-N	580.748	3.449	0	1	KGAF	
CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@@H]2Cc3ccccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1	98208139	TYXHMZBEDPKUQY-HDFVOGAFSA-N	587.765	3.332	0	1	KGAF	in-vitro
NC(=O)C[C@]12CC3C[C@@H](C1)[C@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2	100628232	OGDCZZKWKHHVSL-VUCFOVKGSA-N	633.819	3.434	0	1	KGAF	
CN(C)c1nc(N2C[C@@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@H]3C2)cc(C(F)(F)F)n1	116828026	BQDJUPOFYUFZEV-HUUCEWRRSA-N	501.488	3.366	0	1	KGAF	
N=C(N)c1ccc2oc(C(=O)N3CCN(C(=O)CO[C@H]4CCC[C@@H](OCC(=O)N5CCN(C(=O)c6cc7cc(C(=N)N)ccc7o6)CC5)CCC4)CC3)cc2c1	150609048	RRBKNHHBEVRVIE-WXUXXXNLSA-N	768.872	3.141	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3CC[C@H]2C32CC2)CC1	168514435	QDGUYKYFIDZWDA-CIAFKFPVSA-N	503.485	3.194	0	1	KGAF	
C[C@@H]1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)N4CCCCC4)cc3)CC2)CC1	169703271	XEAIJIYYGAYXPA-JOCHJYFZSA-N	505.663	3.268	0	1	KGAF	
C[C@H]1COB[C@H]1NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2	195316242	UNXYFGOFXOADIV-QCYUWTFZSA-N	624.588	3.462	0	1	KGAF	
CC(F)(F)CNC(=O)c1cccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1	222120391	KFANTUASJATNOF-IBGZPJMESA-N	656.677	3.161	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@@H]1OC[C@@]23[C@H]4C(=O)C[C@@]5(C)[C@H](c6ccoc6)CC(=O)[C@H]5[C@]4(C)[C@H](O)C[C@H]2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3O	255260247	PYOXOZWYWKTZHH-XZHBNRTASA-N	658.741	3.111	0	1	KGAF	
C/C=C(\C)[C@H]1OC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)C(C)=CC[C@H](O)[C@@H]1C	299815566	JUJXAYASADIXIM-VKPCOCFCSA-N	826.045	3.238	0	1	KGAF	
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cc(C(=O)OCCCN3CCOCC3)ccc21	299852973	CGNBRLKOLLEVBU-HSZRJFAPSA-N	593.128	3.397	0	1	KGAF	
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COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cn1nc(C)c(Br)c1C	587284376	YBJZPPKRAXPCCQ-OPDUNPQNSA-N	739.572	3.270	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(C(F)(F)F)c(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290728	LKNVCZOGWZRTSG-ABPSVTMWSA-N	669.399	3.419	0	1	KGAF	
Cc1ccc([C@@]2(c3ccco3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)c1	587313069	ARCCLLDZTNOZTO-YHBOIUAFSA-N	616.619	3.050	0	1	KGAF	
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CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@H]1[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C	2356379484	WTZRMMRIVFYQRE-WJGBKESGSA-N	769.026	3.177	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(CO)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@H]3C)[C@]1(C)COC(=O)c1ccccc1	2356386783	WDZQMGLXMSFDSW-GYMHZXGYSA-N	550.648	3.169	0	1	KGAF	
COC(=O)C[C@@H]1[C@H](C)C(=O)[C@]2(C[C@]3(O)[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@]3(O)O2)[C@H](OC(=O)C(C)C)C1(C)C	2356507116	PHEJEYDERYKGGN-IOGASMLDSA-N	590.666	3.255	0	1	KGAF	
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CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@@]2(OC(=O)C(C)C)CCC(=O)O[C@H]2[C@H]2[C@@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)C=CC(C)(C)[C@H]1OC(C)=O	2356665261	ZSJFAQDKIXULKO-PMZXLILPSA-N	808.871	3.438	0	1	KGAF	
CNC(=N)N[C@@H]1CCC[C@@H]2CC[C@H]([C@H](O)C[C@@H](CCc3ccc(O)c(OC4CCNCC4)c3)OC(C)=O)C[C@@H]21	2356686256	YHEXWWWEENOIHG-DNEHBYJDSA-N	544.737	3.467	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@@H]6COC[C@@H]7CCC[C@@H]5[C@@H]76)CO4)[C@@H](O)[C@@H]3O)c2c1O	2356773048	PHIHYOXMIRSGQB-GUTVCZFISA-N	678.731	3.373	0	1	KGAF	
CO[C@H](c1ccccc1)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@H](C)CO)N(C)C(=O)[C@H]([C@H](O)C2=C[C@H](C)c3ccccc32)NC(=O)[C@H]([C@H](C)C=C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC1=O	2356791791	IYNNEWJTIPVFHJ-SDQPZXESSA-N	972.238	3.370	0	1	KGAF	
Cc1cc(C)cc(C2=C3N=CC=C3CN2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H]([C@](O)(CO)OC(=O)[C@@H](C(=O)O)[C@H](CCO)NC3CCCCC3)[C@H](O)[C@H]2O)c1	2356830587	JJWTUOPGEZSAKB-YSLFDBPTSA-N	911.958	3.202	0	1	KGAF	
CCCCCC[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@H](O)[C@@H]1O)Cc1cc[nH]c1	2356834813	KEXPPECJEUEPRT-IITNDQPZSA-N	721.804	3.289	0	1	KGAF	
OCCCc1cc([C@@H]2Oc3c(c4c(c5c3CC[C@H](CO)O5)-c3ccc(O)cc3[C@H](Cc3ccc5c(c3)=CCN=5)C4)C[C@H]2O)cc(OCCO)c1O	2356856156	RXTWJKQTJUUJCN-KUSHTDGZSA-N	693.793	3.080	0	1	KGAF	
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CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4356824	AVMSFJJWGCSKLS-KJYTXNCISA-N	660.834	3.239	0	1	KGAF	
CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2C(=O)Nc2ccncc2)c1	24715631	HLQIVSDFLBJBKY-HXUWFJFHSA-N	652.760	3.089	0	1	KGAF	in-vitro
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CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	26269039	QHSSQFJZPOJIOL-NODASKEBSA-N	559.707	3.459	0	1	KGAF	
Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)COC1(C)C	28953500	CZOAKHMDOFGLRT-KHKYQDNNSA-N	629.754	3.104	0	1	KGAF	
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CC(C)OC(=O)[C@H](C)N[P@@](=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)Oc1ccccc1	32087483	FXYFKOUCXOUPBQ-IZNSARCZSA-N	517.527	3.159	0	1	KGAF	
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4C[C@H](C)N[C@@H](C)C4)cc(=O)oc3c2C)OC1(C)C	49616084	UYRGVXHRKXFYHU-WEJCHQEGSA-N	569.655	3.040	0	1	KGAF	
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O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCS(=O)(=O)n1ccnn1	49872432	ZEXUOLZFDZCEIL-UHFFFAOYSA-N	521.942	3.174	0	1	KGAF	
COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	72178506	ITFNJBROEOCSOJ-UHFFFAOYSA-N	514.011	3.279	0	1	KGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1	82214243	KRAMFIYBOAFHBO-XFMOYFCKSA-N	512.603	3.490	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2ncc(C3=CCCC3)cc2C1=O	95734802	PGLSEMLPCXRKER-UZEJHQAJSA-N	507.587	3.370	0	1	KGAF	
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CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1	104332664	HRHPFXATDULSAX-IZZNHLLZSA-N	538.714	3.390	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	104623845	OMMIPXQHSNPZRP-PAUTXSKSSA-N	558.635	3.419	0	1	KGAF	
C[C@H](CCC[C@@H](CO)COS(=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]1C[C@H]3O	118913636	KAOLEMQCYWHOJQ-GFXLHUMHSA-N	532.740	3.182	0	1	KGAF	in-man
CCNC(=O)N1CC(N2CCC(c3cc(NC(=O)c4cnn5cccnc45)n(-c4ccc(C)cc4)n3)CC2)C1	145896532	HKQAZXFBUJNCQK-UHFFFAOYSA-N	527.633	3.069	0	1	KGAF	
COC(=O)[C@H](O)[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)CCc5ccccc5)[C@@H]4CC1)[C@H]32	166116258	BAZAHZXUVWOXQD-ARQVGIEUSA-N	504.627	3.463	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1	169729359	PHGDNPOOFYBGFL-HXFMLOHTSA-N	797.991	3.221	0	1	KGAF	
COc1ccccc1/C=C1\CN(CCN2CCOCC2)C[C@H]2C1=NC(=S)N[C@@H]2c1ccccc1OC	169730301	FWKGZINORZSZBQ-OLXZBVISSA-N	506.672	3.422	0	1	KGAF	
CC(C)(C)[C@@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2nccc3ccccc23)C[C@H]1C(=O)N[C@H]1CCCCOB1O	195350859	GGPHNZYTUVLSNV-DNZIZEQUSA-N	594.518	3.372	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@@H](C(C)C)[C@@H]2[C@@H]3O[C@@H](C[C@@](C)(O)[C@H](O)CC[C@]3(C)OC(=O)CCC)[C@@H]2[C@@](C)(O)[C@H]1OC(C)=O	255220660	JAPZFQMJTVWWDH-HMPJLJKCSA-N	570.720	3.064	0	1	KGAF	
CCOC(=O)C1=C(Nc2cccc(C(=O)OCC)c2)C(=O)N(c2cccc(C(=O)OCC)c2)[C@@H]1C(=O)OCC	299821641	KDFWNKJFENPUSC-QHCPKHFHSA-N	538.553	3.248	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(F)cc2)(c2cc(Cl)nc(Cl)n2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295484	VBJNYDPBHKTYPR-BMSJWFMUSA-N	687.460	3.076	0	1	KGAF	
CC(C)(C)[C@]1(CCc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587309637	DJDHCQDFJBXAMN-YOPJJWGNSA-N	606.668	3.314	0	1	KGAF	
Cc1ccc(-c2csc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)n2)cc1	587319087	KWQVKCUGEDURPW-WSWROVAQSA-N	619.648	3.069	0	1	KGAF	
CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cc(NCCCCCNC(=O)[C@@H](N)CCC(N)=O)nc4ccccc34)cc12	653858718	SKBGVOMIPKVMCM-SANMLTNESA-N	664.877	3.296	0	1	KGAF	
Cc1c([C@@H](O)CN2[C@H]3COC[C@H]2CC(C[C@H](O)c2ccc4c(c2)C[C@H](C)OC4=O)C3)ccc2c1COC2=O	1772621778	XCLAPDYAPNGHIZ-BMDLBIIBSA-N	521.610	3.403	0	1	KGAF	
COC(=O)/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(N[C@H](C(=O)OC3CCCCC3)C(C)C)Oc3ccccc3)O2)c(=O)nc1O	1772649992	OBJVVVKBLIUSHM-FACCVNHRSA-N	649.634	3.477	0	1	KGAF	
Cc1cc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc1C(C)C	1857559837	XCLMQLPTGZPJTO-JMDDWNQGSA-N	583.766	3.459	0	1	KGAF	
CC(C)(C)C(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1	1857752168	MMVJFSMLMJQZNA-UHFFFAOYSA-N	500.673	3.481	0	1	KGAF	
CC1(C)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(CO)CC[C@]4(CO)[C@]3(C)CC[C@@H]12	2356374820	HFHHGAGIYCPWEJ-ZUESCQNNSA-N	650.850	3.003	0	1	KGAF	
CCOC(=O)C[C@@H]1OC(C)(C)C2=C1C[C@@]13CC[C@]4(C)C(=O)[C@H](C)[C@@H]5[C@@H]6OC(=O)[C@H](C)[C@@H]6O[C@@](O1)(C(=O)[C@@H]3[C@H](OC(C)=O)C2)[C@@H]54	2356467308	LFFSDTHWFZQTRP-ZGKIMADFSA-N	614.688	3.001	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O[C@@H]3OC[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@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	2356489657	FQQHBSIHBIECLU-NWXIAJNRSA-N	764.950	3.048	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C(=O)NCCCCN)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	2356492786	DLIXGMBBULNEEY-AIZCISDGSA-N	914.291	3.228	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)[C@@]3(OC2(C)C)[C@](C)(O)C[C@H](O)[C@H](OC(C)=O)[C@]3(C)[C@@H]1OC(=O)c1ccccc1	2356501730	LMIPYGWHPWHYTN-QJYVMOSWSA-N	610.656	3.000	0	1	KGAF	
CC1=CCC[C@@H]2[C@]1(C)[C@H](OC(=O)c1ccccc1)[C@H](O)[C@]1(C)O[C@]3(COC(=O)[C@@H]3O)C[C@H](OC(=O)c3cccnc3)[C@@]21C	2356505104	RRELPBHVZSLWQP-AYXTVJQZSA-N	591.657	3.412	0	1	KGAF	
CC1=C2C[C@@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@@H]2CC[C@@H]1[C@H](C)[C@H]1CC[C@@H](C)CN1C	2356592946	QPROHGSYTDPALP-BMBYSDRFSA-N	589.814	3.296	0	1	KGAF	
OC[C@H]1O[C@H](Oc2ccc([C@@H]3Oc4cc(C=Cc5ccc(O)cc5)cc(O)c4[C@@H]3c3cc(O)cc(O)c3)cc2)[C@@H](O)[C@H](O)[C@H]1O	2356614352	QSENDESKKUIXHU-JPMSIPFWSA-N	616.619	3.124	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)CC)[C@H](C)C[C@]2(O)C(=O)[C@](C)(OC(C)=O)[C@@H]2[C@@H]3[C@H](C[C@@H](O)[C@]12COC(=O)c1cccnc1)C3(C)C	2356677585	FDFJNZCRWRUHFM-AQUGQBGTSA-N	669.768	3.369	0	1	KGAF	
CCN[C@H](CCC(=O)O)COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@H]2CCO)cc(OC)c1O	2356758822	KBKIDQQFHIUHON-KHNLNZHZSA-N	577.671	3.159	0	1	KGAF	
COc1cc(CC2([C@H](C[C@H](OC(C)=O)[C@@H](CCCO)CC[C@H](C)O)OC(C)=O)CCNCC2)ccc1O	2356770567	BPIUHOGDBPNQGP-JFDUQYHMSA-N	523.667	3.116	0	1	KGAF	
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(N)c2O)C(=O)O[C@H](C)[C@H]1OC(=O)[C@H](C)CC	2356799121	UAHVBUFGWRYNSY-YTPMLRPNSA-N	520.623	3.494	0	1	KGAF	
N=C(N)N[C@]1(C[C@H](CO)CCO)Oc2ccc(cc2)CC[C@H](S(=O)(=O)O)[C@H](C=C[C@H](O)c2ccc(O)cc2)Cc2ccc1cc2	2356870219	XONBOHFPNFUPMS-WEBCHENBSA-N	639.771	3.139	0	1	KGAF	
CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21	765510	NRMBXIPOAOONIZ-TZIWHRDSSA-N	502.681	3.016	0	1	KGAF	
COc1ccc2nc3c(c(C)nn3[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H](CO)O3)c(Cl)c2c1	26152873	ZZHIGPUFPCSYEF-OXJNMPFZSA-N	502.980	3.136	0	1	KGAF	
O=C(O)/C=C/c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	26491324	OMPRNQOGULTMHK-JSTKKKCQSA-N	629.658	3.219	0	1	KGAF	
CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O)NCC(=O)O	26645481	GCAWTNIQEBFYPP-RUZDIDTESA-N	567.650	3.341	0	1	KGAF	
CSC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1	26674548	CODOKNHEUZGLDK-JUPBFQDBSA-N	681.944	3.238	0	1	KGAF	
CCN(CC)C[C@H]1CO[C@H]2c3nc4c5ccccc5n(C)c4nc3N(C)C(=O)N2[C@@H](CN(CC)CC)O1	26825387	CGKYAZRUSFNWCE-COKJOHSESA-N	509.655	3.417	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)NC(C)(C)C	28455754	CSWRAOHDICNMPU-CWDLOFLHSA-N	555.741	3.365	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(N3c4ccc(Cl)cc4CNS3(=O)=O)CC2)C1	28572316	XLBFTGSAZVJCHG-DEOSSOPVSA-N	703.209	3.220	0	1	KGAF	
CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(CCO)C[C@@H]3C)CC2)N1S(=O)(=O)c1ccc(Cl)cc1	28827251	SBTDYVQAJSLKGT-CZTZKLFOSA-N	514.088	3.329	0	1	KGAF	
CC1(C)SCN(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@@H]1C(=O)NCc1c(F)cccc1F	29486084	WTLQAIXBBCWLQT-JXCVSLFXSA-N	653.748	3.482	0	1	KGAF	
CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2ccccc2)c1	42804667	CTRGLQQKKPTZOZ-ZERDBPEESA-O	562.717	3.048	0	1	KGAF	
CC(C)NC(=O)CN1CCN(CC(=O)Nc2ccc(-c3cccn4c(=O)cc(N5CCOCC5)nc34)c3oc4ccccc4c23)CC1	66252605	UJQHZAJJIPMQLX-UHFFFAOYSA-N	637.741	3.178	0	1	KGAF	
COc1ccc(S(=O)(=O)n2c(C)c(C(=O)NCCCN3CCN(C)CC3)c3ccccc32)c(C)c1C	71341420	LMOQRPKIDDELJS-UHFFFAOYSA-N	512.676	3.179	0	1	KGAF	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCN(CC(=O)OCC)C(=O)c2ccccc2)cc1	72181480	CMEWSNLNVZXHCX-UHFFFAOYSA-N	504.605	3.317	0	1	KGAF	
COC(=O)[C@H](NC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)C(C)C	73410196	PWQMINNTSNNXRJ-HSZRJFAPSA-N	546.049	3.022	0	1	KGAF	
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NCCCCCCN)C(C)(C)C	95542525	GTZOSACOASNOSD-YQYWCZHNSA-N	783.072	3.417	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC1CCCC1	95577479	IOPCYSQMZZOCPY-IYMUNGCXSA-N	591.529	3.145	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(C)(=O)=O	95819015	HZSXZCOBWRAVOF-MFEFFIJZSA-N	586.633	3.390	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O	95845939	WJHODSHFSGDTTO-UZEJHQAJSA-N	526.609	3.487	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1	95848071	SQFHAFIJNNOCTF-UYPAYLBCSA-N	615.709	3.485	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2	95901237	SYKSVSITXQFCEU-DBXGMPFESA-N	523.586	3.180	0	1	KGAF	
CN1CCN(c2ccc(Nc3nc4c(NCc5cccc(N(C)S(C)(=O)=O)c5)cccn4n3)cc2)CC1	96169691	CTYCHUJGUDUIAM-UHFFFAOYSA-N	520.663	3.233	0	1	KGAF	
COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	104452678	VTPKGTBCIFQAIE-KYJUHHDHSA-N	634.774	3.406	0	1	KGAF	
COc1ccc(OC)c(CC(=O)N(C)CCN(C)c2nc(NCCCN3CCCC3=O)c3cc(OC)c(OC)cc3n2)c1	105110084	LJJVUARMMOBLOC-UHFFFAOYSA-N	594.713	3.226	0	1	KGAF	
COc1ccc(CCN(C)c2ncc(C(=O)N3CCOCC3)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1OC	105169636	UEOZQOPOBXHPMS-UHFFFAOYSA-N	552.628	3.338	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOC[C@@H]2C(=O)O)NC(c2nccs2)=N[C@@H]1c1ccc(Cl)cc1Cl	145820472	HYOCBTTZXCDPCE-SJLPKXTDSA-N	525.414	3.144	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	165629768	DBXQSHWZGZAIBB-URLMMPGGSA-N	703.903	3.367	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccoc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169366700	WMVHMLVSAGPALS-JDIPGYPESA-N	843.879	3.329	0	1	KGAF	
COc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@H](N)CC(F)(F)C3)c(N)s2)c(F)c1	169699516	RKILTOKSEYVWBA-JTQLQIEISA-N	513.521	3.228	0	1	KGAF	
CC(=O)NCCCn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O	200509047	IFZZAWGUWRJMDO-UHFFFAOYSA-N	503.962	3.303	0	1	KGAF	
CC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc([C@H](C)O)c(C(F)(F)F)n1	204935151	WAZXSGZGKNWHSO-KPZWWZAWSA-N	513.542	3.012	0	1	KGAF	
O=C(NCCc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	219921476	HRHDUWVAXXYOSY-URXFXBBRSA-N	546.045	3.495	0	1	KGAF	
C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C	299808012	FINYNECBRYBQJR-ACIIPGDWSA-N	659.817	3.132	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1	299830177	WYFXWUPYXCJJHI-KUYPPXBASA-N	771.960	3.436	0	1	KGAF	
CC[C@H](COC)Nc1nc(N2CC[C@@H](NC(=O)Cc3cc(OC)ccc3OC)C2)nc2cc(OC)c(OC)cc12	299875682	DHSPINIZIWRYJH-WOJBJXKFSA-N	553.660	3.439	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)CO	299886039	WMAVLUSBTYUOER-BBVWWWHTSA-N	541.645	3.470	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccc(F)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292817	CTFPOYBKZQDOGU-CVIZDBQZSA-N	655.628	3.123	0	1	KGAF	
Cc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1Cc1ccc(F)cc1	587295568	ZNFVQCGRZCMQDJ-XJSBJYOESA-N	647.652	3.243	0	1	KGAF	
Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(F)cc3S(C)(=O)=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2c[nH]nc12	653708045	PUDWWLBDGGKILV-MUUNZHRXSA-N	653.825	3.334	0	1	KGAF	
CN1CC[C@@H](N(C)CC2CCN(c3nc(N(C)CC(N)=O)nc4scc(-c5ccccc5)c34)CC2)C1	653754878	DNCYBALWUCZKJU-OAQYLSRUSA-N	507.708	3.132	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12c1ccccc1OC(=O)[C@H]2CN1C(=O)c2ccccc2C1=O	963144658	LZDXGCHBJZHTSK-BMDMDRDSSA-N	575.599	3.465	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1c(Br)n[nH]c1Br	963733706	YEAIPXQSPSQRQH-XYJFISCASA-N	564.234	3.138	0	1	KGAF	
O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@H](F)CN1S(=O)(=O)c1ccc(F)cc1	1772633216	KISLLAVVUQSKFA-KXBFYZLASA-N	527.475	3.114	0	1	KGAF	
COc1cc([C@H]2CC(c3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)=NN2C(C)=O)cc(OC)c1OC	1772641915	HWCHQLGZTBGQFR-RUZDIDTESA-N	618.695	3.012	0	1	KGAF	
CN1CCN(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1	1772647097	XDAGUPDJEVUKPQ-UHFFFAOYSA-N	628.084	3.338	0	1	KGAF	
CN1CCC[C@H]1c1cncc(-c2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(-c4cncc([C@H]5CCCN5C)c4)nn3)nn2)c1	1857546789	FDQRJPLLIJWLLC-WPVYDPPMSA-N	969.195	3.410	0	1	KGAF	
COc1ccc(S(=O)(=O)N2CCc3ccccc3CC2)cc1NC(=O)Cc1nnc(O)c2ccccc12	1857551874	QNCBSZJYYJGVGP-UHFFFAOYSA-N	518.595	3.315	0	1	KGAF	
Cc1c(C(=O)N2CCC3(CC2)C[C@H]3c2nnc(-c3cccc(F)c3)o2)cnn1-c1nc(=O)c2cccn2[nH]1	1857606211	SKZGEOGGKUJIKS-IBGZPJMESA-N	514.521	3.116	0	1	KGAF	
O=S(=O)(Nc1nccs1)c1ccc(S(=O)(=O)N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1F	1857764175	OPMXDDWXEVOCNS-ZDUSSCGKSA-N	552.553	3.339	0	1	KGAF	
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(N)c2O)[C@H](C)OC1=O	2356407538	DRUZJKUYZFFVDZ-IIKCVUGMSA-N	670.756	3.085	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]74)[C@@H](O)C[C@@]65C)C3(C)C)[C@@H]2O)[C@H]1O	2356478936	YGWYQVBEZHDKGO-MPAALRJYSA-N	807.031	3.375	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2cccc(c2)C=CNC1=O	2356520054	YENVVOWZQKINMZ-YLUXPSQMSA-N	557.695	3.321	0	1	KGAF	
C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@H]3C[C@](C)(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@]3(C(=O)O)CC[C@]21C	2356618938	OZBCNHSINXPGIA-UOYOUPMASA-N	650.850	3.003	0	1	KGAF	
CCCC=Cc1ccccc1C=CC(=O)N[C@H](CO)C(=O)N(C)C(=Cc1ccc(O)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)[C@H](C)O	2356794338	HWFJZNWKHXTAPW-NZTBAJQBSA-N	839.987	3.404	0	1	KGAF	
C[C@@H](CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356825106	HBYDOWCFSJCMMZ-IJPYLBANSA-N	549.753	3.411	0	1	KGAF	
CC1=C[C@H](C(C)(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)CC1	2356841053	NEGZFRNAAJQQEG-OPMNNZNQSA-N	675.912	3.289	0	1	KGAF	
CC[C@H](CO)CC[C@H](C[C@H](CCc1cc(CC2=CCNC(N)=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O	2356850126	POJOGTCHVNYBKY-AMDXRBSFSA-N	518.651	3.258	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)NCc4ccccc4F)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(O)C2)cc1	72129340	POVLDDOGIROERE-URLMMPGGSA-N	636.699	3.157	0	3	KGAF	
COc1ccc(-n2cc(CN3C(=O)[C@@](O)(c4ccc(N(C)C)cc4OC)c4cc(F)ccc43)nn2)cc1	205213642	UXFHROIYMCLKBU-HHHXNRCGSA-N	503.534	3.272	0	3	KGAF	
O=C1CNC(=O)N1c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1	3989497	XEPFQMJBOITFNS-SANMLTNESA-N	513.635	3.164	0	1	KGAF	
Cc1cn([C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O	17577862	BJGXIHNHRIWKHA-QUUPDEESSA-N	570.554	3.051	0	1	KGAF	
COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1	26276279	RJYDXKPBHUYLOM-VABKMULXSA-N	610.699	3.311	0	1	KGAF	
CC(C)CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C	26289688	OOOXXPKYELPWCH-AWCRTANDSA-N	618.779	3.153	0	1	KGAF	
Cc1ccc[n+]([O-])c1C(=O)N1CCC(=CC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1	35922998	AINQBHMFEKHERT-AREMUKBSSA-N	502.590	3.474	0	1	KGAF	in-vivo
C[C@H](N[C@@H]1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](N)Cc2ccccn2)CC1	36269833	DVKVPUUOBURZAC-CBTMMHPVSA-N	618.226	3.084	0	1	KGAF	
O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2ccccc2Br)C[C@H]1CN1CCCC1	42920066	YHGQDKDWZTYMOC-GOSISDBHSA-N	597.919	3.008	0	1	KGAF	
COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc([C@H](C)O)cc(N3CCCCS3(=O)=O)c2)c1	42967292	SUBPLMSAMVHRTE-MEPYBHFYSA-N	617.715	3.449	0	1	KGAF	
CC(C)c1ccc(CC(CN)(Cc2ccc(C(C)C)cc2)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O)cc1	45245979	VFUMVVKLNKGPHU-SANMLTNESA-N	522.738	3.287	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C(=O)OC)CC3)cc(-c3ccccc3)n2)CC1	49710246	KSUOIWQUSPAVBE-SANMLTNESA-N	653.733	3.402	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(Cc2ccccc2O)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49793900	RCPBYNLDEINXKA-CFBDVUJNSA-N	637.822	3.174	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	70454710	OMVRKRVDDRUXPW-NXLDPSCWSA-N	500.684	3.183	0	1	KGAF	endogenous,in-man
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1	72181630	HZUPDOJVKYRRMY-UHFFFAOYSA-N	521.647	3.296	0	1	KGAF	
COCCCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2cc(OC)c(OC)c(OC)c2)n1	82143736	OXZVXLJQRUNPGL-UHFFFAOYSA-N	510.547	3.277	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	82211792	RLUIUDXFUZTHEN-ZRCGQRJVSA-N	536.069	3.274	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC	82218892	DYWKRJNQBJTUMC-LQBOVUBWSA-N	505.011	3.087	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95536545	WFOVKVGGLBZBPE-LJADHVKFSA-N	762.953	3.097	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95681143	QLZPZBLSBLKARK-GOHWNWGWSA-N	513.635	3.286	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1	95782627	PROAVNUGSAEHPP-BKZGZDJESA-N	613.719	3.385	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95855546	YBTWCXCZWYRYBW-GLDPYIMESA-N	502.656	3.475	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1	95901504	FJJBSMMGLKBUIQ-IIKILRQQSA-N	503.555	3.043	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1cccnc1)C(=O)c1nc2ccccc2o1	96907129	LNJULBMGDGYGLG-XPNTWCBSSA-N	546.605	3.058	0	1	KGAF	
CC(C)[C@H](CS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)N(O)C=O	114404776	HXZPYZWICHZKRL-VWLOTQADSA-N	548.621	3.166	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C5=CC[C@@]6(C)CCC(C)(C)C[C@H]6[C@]5(C)CC[C@@H]43)C2(C)C)[C@H](O)[C@H](O)[C@H]1O	253995376	MYOILRPTUHCTIZ-BKLQQYEMSA-N	867.127	3.308	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(F)cnc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586911333	RLEWHBWIZBFFSY-QVWJXCPUSA-N	555.647	3.494	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(I)c(N)cc3OC)[nH]c2c1	587178551	FQCPZFZWBKDAQI-UHFFFAOYSA-N	500.362	3.456	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205104	NWEOFWLQMDRQAB-HKJSJKENSA-N	546.628	3.288	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(F)c(F)c(F)c2[nH]1	587231900	XOYAUZPDBWIUNJ-UHFFFAOYSA-N	667.719	3.180	0	1	KGAF	
COc1ccc(Cn2c(Br)ccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587285996	KTSBBHDKRMWOSA-BIUVMLSKSA-N	710.530	3.258	0	1	KGAF	
O=C(NCc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1)OCc1ccccc1	587296530	VNKKQOJVMWSQSC-RJUYUIBFSA-N	685.682	3.064	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccnc2Sc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587315552	RZXOUAJXMZLSAP-PMZIPTTOSA-N	631.659	3.183	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@H](c4ccccc4)Oc4ccc(O)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316810	SMGOASGJJMVMMF-KZULIDFXSA-N	656.640	3.021	0	1	KGAF	
COCCNC(=O)COc1ccc(Cl)cc1[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963150721	SBIGWDMMVWWDHK-QFBILLFUSA-N	526.011	3.274	0	1	KGAF	
C[C@H]1CN([C@H](C)c2cccc(Nc3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)c2)C[C@@H](C)O1	1772632455	NJSAKNWAULOJDA-SZAKVKLOSA-N	516.606	3.398	0	1	KGAF	
CC(C)C[C@@H]1NCc2ccc(cc2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1772635459	VXIHFGOLUUPARC-UIOOFZCWSA-N	504.675	3.020	0	1	KGAF	
C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc(OCC(=O)N[C@@H](C)C(=O)OC)cc3)ncc2Cl)c1	1857650654	REHGWLIHGMUPKT-HNNXBMFYSA-N	524.965	3.220	0	1	KGAF	
COc1ncc(N2CCOCC2)cc1S(=O)(=O)N=c1cc[nH]c(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)c1	1857751951	ZZVZXEXBPBANNT-UHFFFAOYSA-N	580.755	3.128	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](O)C(C)(C)[C@H]2C[C@@H](OC(C)=O)[C@@]3(O)O[C@@]4(C)OC[C@@H](OC(C)=O)[C@H]4[C@@H](OC(=O)c4ccccc4)[C@H]3[C@@]2(C)[C@H]1OC(=O)c1ccccc1	2356330058	DSEMPJSEBYXTKS-FHQIRKDGSA-N	738.783	3.357	0	1	KGAF	
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(N)c2O)[C@@H](C)OC1=O	2356407539	DRUZJKUYZFFVDZ-LSBVMDKPSA-N	670.756	3.085	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1	2356515038	XCHARIIIZLLEBL-MRHXRMGGSA-N	664.833	3.093	0	1	KGAF	
CC(=O)O[C@@H]1C=C2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@]1(O)COC(=O)CC(C)C	2356633130	YPWCGDRLINNRAD-DXXVALNZSA-N	524.607	3.214	0	1	KGAF	
COc1cc(C[C@@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)[C@@H](CO)[C@H](c2ccc(O)c(CO)c2)O3)ccc1O	2356674218	ZKBZZOUBKBLDJG-XFUJDDPRSA-N	536.577	3.391	0	1	KGAF	
CC(C)[C@H]1C(=O)O[C@H]([C@@H](C)CCCC[C@H](C)O)C[C@H](O)[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C	2356741830	UTXNSDOAIBMTMJ-VAQBQKGASA-N	518.695	3.087	0	1	KGAF	
CNCC[C@H](CC=Cc1ccccc1)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@H]1O)Cc1cc[nH]c1	2356855376	RCQUNQULPORIOC-GPPNVFRZSA-N	796.874	3.012	0	1	KGAF	
N=C(N)N[C@]1(C[C@H](CO)CCO)Oc2ccc(cc2)CC[C@H](S(=O)(=O)O)[C@@H](C=C[C@H](O)c2ccc(O)cc2)Cc2ccc1cc2	2356870216	XONBOHFPNFUPMS-DUJFJPMLSA-N	639.771	3.139	0	1	KGAF	
C[C@H](c1ccccc1)[C@H](C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O	24532059	AITMPVIQUIXEST-FGUNTGOFSA-N	627.830	3.428	0	1	KGAF	in-vitro
CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CP(=O)(OC)OC	27623295	BKJQZESEEKMQLP-FWEHEUNISA-N	635.699	3.096	0	1	KGAF	
CN(C)CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1	28529635	LRGUNCCBZGCLNE-MUUNZHRXSA-N	582.189	3.135	0	1	KGAF	
CC1([C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2/C=C/c2ccccc2)OCCO1	28713299	SNKFDMOTHXLZRN-KTPJVBEQSA-N	552.583	3.450	0	1	KGAF	
CC(C)S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)C1	38155326	NZILHJXIEFUDNZ-RGXZNCPUSA-N	619.829	3.162	0	1	KGAF	
COc1ccc2nccc([C@@H](O)CN3CC[C@@H](NCc4nc5c(cc4F)SCC(=O)N5)[C@@H](F)C3)c2c1	38414118	VAJYNKKDUHJUSD-DWLFOUALSA-N	515.586	3.057	0	1	KGAF	
O[C@](CN1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1)(Cn1cncn1)c1ccc(F)cc1F	40556726	LEWWXGZSNOXGQE-HXUWFJFHSA-N	502.875	3.334	0	1	KGAF	
COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C[C@H](OC(=O)Cc4cccc(O)c4)C[C@H]2N3C)cc(OC)c1OC	40943071	IYHVGWKIDIDOTL-JRSUCAPHSA-N	511.571	3.364	0	1	KGAF	
CCNc1cc(C(=O)N[C@@H](CC(C)C)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1	59029412	AFXWQUICQRHFQB-RRPNLBNLSA-N	546.734	3.352	0	1	KGAF	
CC1(NC(=O)N[C@H]2CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1	59029435	HOSMWPIMMSIMTO-LSBAASHUSA-N	573.779	3.314	0	1	KGAF	
COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCC[C@H](NS(C)(=O)=O)C4)n3)cc2CC1	72174853	PXSLVHRVLNRHCF-CTNGQTDRSA-N	523.103	3.193	0	1	KGAF	
CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	82180695	ASYGNNMSCLRKEZ-VXKWHMMOSA-N	516.708	3.454	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCc2cccc(S(C)(=O)=O)c21)CCC(N)=O	95545733	KMFRLIPKTJXZRA-AOXXHNHHSA-N	745.899	3.354	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=S)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(C)C	95612027	NFZDYJGIZPIPRO-DUNHVNQZSA-N	783.005	3.115	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2CC1=O	95809110	UNUBRXYGYPBDEV-MKVNITDJSA-N	689.839	3.336	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95821591	KBGZPWAPJDTCOK-YHGPEZAFSA-N	570.687	3.303	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O	95824869	GOLGPKZUGFBYOC-HNMNOHOESA-N	560.651	3.344	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O	95833075	YWIAOBXWLAMNAT-SWYRRKHMSA-N	538.670	3.235	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95835412	UAZFHOSGBOGUPT-YTZAWJCFSA-N	524.618	3.428	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95836791	SRMOBIZRJZUISC-SKPFHBQLSA-N	546.690	3.066	0	1	KGAF	
CCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1	96916019	NOFJASKGJYPFBW-UHFFFAOYSA-N	500.415	3.133	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2(Cc3ccccc3C2)[C@H]1C(=O)N[C@H](CC1CCC1)C(=O)C(=O)NC1CC1	96939032	AQYYJZAJJJAMNQ-PSKZYTLJSA-N	753.945	3.205	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1	104367207	SPRZABZHRXFSPR-UKDVSSAZSA-N	559.132	3.304	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1	104369609	UPUUOTMPZMTXTB-KAYWLYCHSA-N	550.700	3.412	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)N3CCNCC3)cs2)c1	104964307	AREFEDMKAAETGO-RUZDIDTESA-N	595.722	3.454	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@]45C(=O)O[C@]6(C)[C@H]4[C@H](C[C@@H]35)O[C@]63C[C@H](C)C(C)(C)O3)[C@@]2(C)C[C@H]1O	135624426	UDTUCBFWPTUFIN-VTZLNOKBSA-N	532.674	3.354	0	1	KGAF	
NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc1-2	136076726	DMPDPNPVGVFGNY-UHFFFAOYSA-N	592.486	3.492	0	1	KGAF	
Cn1nc(C(C)(C)C)cc1NC(=O)c1ccc(F)c(Nc2ncnc3cnc(N4CCOCC4)nc23)c1	148271481	VEDWTIBFGDWGBK-UHFFFAOYSA-N	505.558	3.422	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccnc1)C(=O)O)[C@@H](C)CC	150352045	RJRATOSPCIEAAM-UCARNMNASA-N	886.060	3.083	0	1	KGAF	
CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O	150352392	PUBXIIADYBXHSN-MNDIUHGXSA-O	800.916	3.471	0	1	KGAF	endogenous,in-man
COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1	195364868	BFTIHRYROOTFRD-AYJUJVHVSA-N	585.638	3.475	0	1	KGAF	
COc1ncc(-c2c(N)ncnc2N[C@@H](C)c2nn3ccc(Br)c3c(=O)n2-c2ccccc2)cc1NS(C)(=O)=O	208959889	QFIYIWHIMPCOPA-AWEZNQCLSA-N	626.497	3.235	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)[C@@]34CC[C@@]5(C)[C@H](c6ccoc6)OC(=O)C[C@H]5[C@]35O[C@](C)(O4)O[C@]23C[C@@]1(C)[C@@H](OC(C)=O)[C@]3(OC(C)=O)[C@H]5OC(C)=O	255284928	YPMCZGZXAYJNQF-BLMZFSQXSA-N	686.707	3.439	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4ccc(S(=O)(=O)O)cc4[nH]3)cccc12	586943567	DSOXVCZZKNKRRD-IBGZPJMESA-N	531.660	3.177	0	1	KGAF	
CCCOc1c(Cl)cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587285813	VEFLTXLQSJCPJV-WSWROVAQSA-N	645.057	3.088	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c[nH]nc2-c2ccc(Cl)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286803	TUFNXWMOFRUTOV-UGECXMDZSA-N	657.459	3.334	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(Cl)cc2)(c2ccco2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287055	VFLPIVZQWCLRRT-XCWZXWKFSA-N	623.010	3.086	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OC(F)(F)F)c(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288499	IRKBTFWPITXQKP-RNPBDUJBSA-N	640.947	3.189	0	1	KGAF	
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587296850	XMMXFKYBVREPBT-TUKOUGOTSA-N	778.852	3.281	0	1	KGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587372571	FKNXDLXXPBTWNY-LEDOBFOHSA-N	503.529	3.023	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587581694	WZHDSBPUFDLOOT-XARPRTJXSA-N	807.905	3.218	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1	587821521	ISNNJFPBKBILJI-GNRNFFTGSA-N	590.530	3.291	0	1	KGAF	
CCOC(=O)CCC[C@@]1(c2ccccc2CN2CCN(C)CC2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961781691	GMDXGUNXEKYVMC-CXUZTKPISA-N	683.850	3.103	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)COc1ccccc1Br	961789040	RBZFJALJTGADLS-IALVYGIMSA-N	580.479	3.435	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N6CC[C@H](N)C6)n5)CC4)cc3n2)cc1Cl	1857603013	RBOTVDKIUGVRNY-SFHVURJKSA-N	535.052	3.326	0	1	KGAF	
CC(C)(C)OC(=O)NCCNC(=O)CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1	1857753641	KFXUVOYTWLBMBV-UHFFFAOYSA-N	634.767	3.445	0	1	KGAF	
CCC(CC)O[C@@H]1C=C(P(=O)(O)O)C[C@H](NC(=N)NC(=O)CSc2ccc3ccccc3c2)[C@H]1NC(C)=O	1857760144	DTOBRSDSPYRGEX-JBRSBNLGSA-N	562.629	3.485	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H]([C@@H]6C=C[C@](CCCN)(c7cnc[nH]7)[C@@H]7NC(=O)C8(CCCC8)[C@H]67)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)([C@H](O)CO)[C@@H]5CC[C@]43C)[C@@H]2C1	2356508298	TYQDNYREVPOGAJ-VCQNNVESSA-N	979.266	3.461	0	1	KGAF	
COc1ccc2c(c1OC)O[C@H]1c3c(Cn4cc5cc[nH]c5c4)cc(O[C@H]4O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC3(CCCC3)[C@@H]21	2356510101	NPHKBVJKTKABID-LXAUDJSHSA-N	720.728	3.162	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(C)=O)[C@@]5(C)[C@@]6(O)CC[C@]5(O)C(C)=O)C4)C[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@@H]1O	2356571195	KYHVIMFXQJIBSR-WKMFZKOUSA-N	855.028	3.007	0	1	KGAF	
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O[C@H]1c3cc(O)cc(O)c3C(=O)O[C@]1(C)O)C(=O)OC2	2356648541	HFLIGULWCMOSDN-IGKIAQTJSA-N	528.510	3.223	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1C[C@@H]2C[C@H](OC(=O)C=C(C)C(=O)O[C@H]3C[C@@H]4C[C@@H](OC(=O)C(C)=CC)C[C@H]3N4C)C[C@H]1N2C	2356782533	FMKXPBXTSXPJJS-FABCUSMKSA-N	572.699	3.245	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](NC)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC)CC[C@@H]1CNCCO	2356838552	MBCRPVIKTHMWHR-SSVJIZCJSA-N	631.903	3.337	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	2356848926	PJUZKPOOVJIMHQ-FVCPQTOGSA-N	900.087	3.311	0	1	KGAF	
C[C@@H](CCC(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356865405	WKNSSWRPDRZCAQ-BUZPRUJESA-N	520.711	3.228	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C3(CC3)OC[C@@H]2Cc2ccccc2)cc1	14953652	ZPHLTPTULPCICG-LOSJGSFVSA-N	542.698	3.240	0	1	KGAF	
CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1F)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1	26506348	DAUJKEUFSFEEBX-DEOSSOPVSA-N	511.623	3.058	0	1	KGAF	in-vivo
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)C3CCCCC3)CC2)c1	26831338	ZPXYCOTYQCAIOD-NDEPHWFRSA-N	575.735	3.265	0	1	KGAF	
CC[C@@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)OC)cc1	28895146	NETBAEWIBGVYTD-AZUAARDMSA-N	501.967	3.113	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)NCCCc1ccccc1	34802580	DYQLFOSXHUWNAY-BJRNGLCHSA-N	649.877	3.067	0	1	KGAF	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1F	49836526	JJXNOUKMSJUFJQ-CHQNGUEUSA-N	661.658	3.051	0	1	KGAF	
CCCCC[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	58638487	ZVYMCLIDNNTNCL-BJDKEMKCSA-N	534.606	3.090	0	1	KGAF	in-vitro
CCCC[C@@H](OC(=O)CN1CCOCC1)c1ccccc1C(=O)Oc1ccc(/C=C/C(=O)NCCO[N+](=O)[O-])cc1	72109729	XJZMAETZXSZABW-LECAJKHHSA-N	569.611	3.350	0	1	KGAF	
CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1	73164158	FSQRZWCNEBMUAW-INIZCTEOSA-N	542.006	3.275	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccoc4)CC3)nc(NCc3cccs3)c2cc1OC	82118979	YSSGZIKLWIEFFL-UHFFFAOYSA-N	522.631	3.466	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2	82164954	KTQZGJOJSYERRA-UNWVZKJWSA-N	500.684	3.366	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCCSC)OCC	82220952	GLYFWYSNMCYOHG-LEWJYISDSA-N	516.597	3.317	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95755082	GRQQCURPJJKOPI-OSOCVKALSA-N	583.686	3.080	0	1	KGAF	
CCCC[C@H](NC(=O)Oc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@H](C)CC	96300230	YVDIJEKKVOSGKC-IKCXRYJBSA-N	723.828	3.253	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1	100363703	LYUJQVQEHBFLOH-DMJCMNNJSA-N	548.644	3.365	0	1	KGAF	
COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3[C@H](O)[C@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)[C@@H](C2)N3C)cc(OC)c1OC	102163295	GYERRJFXENPCTB-HDYISAPDSA-N	613.660	3.126	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104607183	USGDJBGBUFXYIO-DANFDKMISA-N	548.636	3.232	0	1	KGAF	
NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Br)cc1-2	165823993	AMSABLPLPKJYII-UHFFFAOYSA-N	566.437	3.399	0	1	KGAF	
COC(=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	198097403	IIMNVYONHWBCNL-AHPYDNBMSA-N	586.634	3.383	0	1	KGAF	
C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@]6(C)[C@@H]5CC[C@]34C)N2C1	255219267	IDGKMGZVTKHZDA-IXILPPBUSA-N	559.788	3.479	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)N2CCNCC2)CC1	299819594	ASGIZNPFTVRSID-UHFFFAOYSA-N	617.114	3.469	0	1	KGAF	
C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]4(O)CC3=CC[C@]12C	299830560	XFPBNXYKZXOJNP-PRZBVJLESA-N	616.792	3.403	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Cc4ccc(Cl)nc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289277	DNHIUXMDNGDCOB-YXVLOYDISA-N	648.064	3.276	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2ccccn2)(c2ccc(Cl)cc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292030	VETLEMVBZRRJNK-NDEKLWFNSA-N	666.054	3.222	0	1	KGAF	
CCOc1ccc2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(Cl)nc2c1	587293048	ZXBCENCMNQJYMY-QSPQLFMXSA-N	652.052	3.238	0	1	KGAF	
COC(=O)c1ccc(F)cc1-c1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587294263	MOZZYFOMAURCIK-ONHYMHIXSA-N	674.630	3.230	0	1	KGAF	
COc1ccc([C@@]2([C@@H]3CCCN3C(=O)OC(C)(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587298791	CFIOZBUGVSGIHE-GEPBYVILSA-N	721.756	3.200	0	1	KGAF	
O=c1nc(O)c(F)cn1[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(NCc2ccccc2)OCc2ccc(F)cc2)O1	653882169	VACFQSMSNTVHIK-LDNGWJHISA-N	523.429	3.007	0	1	KGAF	
COc1ccc([C@]2(c3cccc(CN4CCN(C)CC4)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1	963550072	KBXVXPWBIWNPCI-BHBYDHKZSA-N	501.627	3.347	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(=O)NCC1CC1	1772618984	VSCSPRHXTZSSMF-PLKYPPFVSA-N	670.940	3.206	0	1	KGAF	
COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)cc2)cc1	1857552036	ROBGBDSQNMSQOC-LADGPHEKSA-N	514.003	3.407	0	1	KGAF	
NCCCCN1CCCCCCOCc2cn(nn2)C[C@H]2O[C@H](CC1)[C@H](OCc1cccc3ccccc13)[C@@H](O)[C@H]2O	1857581940	LEKCILPGRAKRAQ-KQLGDFJMSA-N	581.758	3.028	0	1	KGAF	
COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@@H](C)O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc(OC)c1O	1911570858	YIVCBJPEYMTDRH-PUZWTLIVSA-N	626.650	3.202	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCc1nc(-c3ccccc3)no1)[C@@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356387702	DWIYWTFWWLMUGE-QXIGOXSYSA-N	564.646	3.380	0	1	KGAF	
CC(C)C(=CCO[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)CC[C@H](C)[C@@H]1C[C@H](O)C2=C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356449851	AJGNSLVGGULVMR-YYXFSYHFSA-N	592.814	3.466	0	1	KGAF	
C[C@H]1C[C@@H]2O[C@]3(C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@@H]7O)CC[C@@]67C[C@]57C[C@@H](O)[C@]4(C)[C@H]13)O[C@H]2C(C)(C)O	2356552863	FTBSUGCQOXDFJU-WLEMGPDYSA-N	620.824	3.121	0	1	KGAF	
CCCCCC[C@H](O)C(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O	2356553775	KYQBNVOUKLJJOV-HSFWNXDSSA-N	607.697	3.208	0	1	KGAF	
CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@H]1[C@]3(C)[C@H](O)[C@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C	2356666409	XINWIYRZMVOZCJ-SMRCRLNWSA-N	638.883	3.296	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	2356782548	FNRHVVOLOKEPPV-QSYHIEMFSA-N	916.086	3.016	0	1	KGAF	
CCCCCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)NCCN(C)C	2356815175	CPIYZAPNQAZLNF-SYAHEAJDSA-N	508.729	3.145	0	1	KGAF	
NC(=O)[C@@H]1C[C@]2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)[C@@H]1CCC(=O)N1	17307248	YDACFVYEZALAMI-KZUOFUCBSA-N	579.657	3.075	0	3	KGAF	
CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1Cc1ccccc1	169341825	DKDCHATZSCXCAI-FTJBHMTQSA-N	524.706	3.350	0	3	KGAF	
CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCC1=CCCCC1	199201188	JKGUEUHKGDXTPJ-RUZDIDTESA-N	514.711	3.241	0	3	KGAF	
CCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N2CCOCC2)CC1	14880279	OFBHNKJTHNHXQT-NDBKYUKGSA-N	582.767	3.376	0	1	KGAF	in-vivo
COCCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1	42851671	WGLNCZMKYLRKRK-JOCHJYFZSA-N	540.660	3.429	0	1	KGAF	
S=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)Nc1ccc(-n2cccn2)cc1	43527464	OLUCMGSIFVMYEV-MVERNJQCSA-N	516.719	3.086	0	1	KGAF	biogenic
COc1cc(N2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1	72179113	PYEVUJXYLLDVLP-HXUWFJFHSA-N	565.700	3.047	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236948	HYZIOABJRWKMOJ-NMNUPHIUSA-N	535.110	3.029	0	1	KGAF	
CC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C)C1c2ccccc2CCc2ccccc21	95543449	PHUMRYQIHUAZBJ-IPRZEGDJSA-N	836.003	3.008	0	1	KGAF	
COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)n4)n(C)c3)n(C)c1)N=C[C@H]1CCCN1C2=O	95550546	HHCOSHCWMAVZGH-AREMUKBSSA-N	783.891	3.410	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1cncnc1	95701099	CGOCMQHCURDBDJ-FHAGJXEFSA-N	500.665	3.335	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@@H]32)cc1	95885471	GFCPJFACKGWXQD-WJHCDBIXSA-N	557.496	3.306	0	1	KGAF	
CNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1	96174194	YKUQIUYIIZRUPH-UHFFFAOYSA-N	521.437	3.173	0	1	KGAF	
COc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1	101643842	PCADRQQNOPBVHT-XZMJRDFISA-N	518.540	3.028	0	1	KGAF	
O=C(O)COCCCC[C@H]1[C@H](CNS(=O)(=O)c2ccc(F)cc2)[C@H]2C[C@@]1(c1ccc(F)cc1)CO2	102213684	JYLLXBVJECJDGL-UCKMRUJXSA-N	509.571	3.488	0	1	KGAF	
CO[C@H]1CN(c2nc(-c3cnc(N4CCN[C@H](C)C4)cn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	144970236	ZRDRLRRPIFKROC-XPKDYRNWSA-N	609.540	3.063	0	1	KGAF	
NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(Cl)cc12	148208590	WUWZPKAPVWOMPW-KUHUBIRLSA-N	509.340	3.442	0	1	KGAF	
CC(C)[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@@H](C)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O	150351108	JXOFEBNJOOEXJY-LJDDAMSISA-N	879.109	3.096	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	169359312	YGRHVRGPDQTMER-KHQXUYRPSA-N	803.088	3.071	0	1	KGAF	
O=C(O)CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3cccnc3)c(=O)n2Cc2ccccc2)c1O	169711051	LJGGMAYEYPZLEF-UHFFFAOYSA-N	521.533	3.479	0	1	KGAF	
NC(N)=NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(C[C@H](NC(=O)c2ccccc2)c2ccccc2)C1=O	206899240	MMMCEMRIDNKRNN-IWWXRALLSA-N	619.770	3.354	0	1	KGAF	
COc1cc([C@H]2OC[C@H](Cc3ccc(O[C@H](CO)[C@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@@H]2CO)ccc1O	238770437	HWOVOVPIJPKUFP-JMSSLMJNSA-N	556.608	3.136	0	1	KGAF	
O=C(Nc1ccc(OCCO)cc1)Nc1ccc(-c2nc(N3[C@H]4CC[C@H]3COC4)nc(N3[C@H]4CC[C@H]3COC4)n2)cc1	253869953	JIYAJGRQHOMQIB-QORCZRPOSA-N	573.654	3.289	0	1	KGAF	
C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	255201092	BVSGHFUJMZEKGT-NTYZKRLYSA-N	764.950	3.469	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@@H](C(C)=O)[C@@]2(C)[C@@H]1O	255280927	XMNBXDAHYPHWHB-OFGUMKOSSA-N	750.923	3.370	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C(=O)O)C[C@@H]1O	257451250	JAJHTUPNVRLALX-KYXKXUQVSA-N	650.850	3.001	0	1	KGAF	endogenous,in-man
COc1ccc(OC(=O)N(CC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1	299853902	RRDHVAGAEOKAQO-HKBAUFCZSA-N	706.701	3.278	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	299881420	NYUYPPYQCBDJSL-WAABAYLZSA-N	517.667	3.002	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)[C@H](O)c3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	299886989	YDPPZGPZROZRNG-HOOXJESSSA-N	559.663	3.192	0	1	KGAF	
CCOc1cc(C)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C(C)C	587306431	JKAQNVXHJGLBSP-CUOCVEGISA-N	622.667	3.468	0	1	KGAF	
CC(C)CSc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587314474	KZAIZAZFTIORCU-RHDLFITASA-N	610.681	3.385	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@@H](c4ccccc4)Oc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315049	LYHTUHIKKAQYQF-GVEBUZJRSA-N	640.641	3.315	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@H]([C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O[C@H](O)[C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O)CC2=O	587493641	USUSEYSSJMUZCZ-RYNOXMDISA-N	632.703	3.344	0	1	KGAF	
CN(C)C(=O)CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21	587550125	ZYHHTGLBMHTZPA-OFVILXPXSA-N	523.339	3.447	0	1	KGAF	
COc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OCCCNC(=O)OCC(C)(C)C	653696843	IZZKOLHFIGOJEW-UHFFFAOYSA-N	506.567	3.235	0	1	KGAF	
COc1ccc(-n2c(C)nc3c(NCCN4CCOCC4)nc(-c4cccc(C(=O)N(C)C)c4)nc32)cc1OC	653878465	DADANXFOIWWIGI-UHFFFAOYSA-N	545.644	3.254	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)c1cnc(Cl)c(Cl)c1	961947040	DMKKILNFFLKHAN-WCYRKSIYSA-N	541.435	3.344	0	1	KGAF	
CC(=O)CC(=O)N(C(=O)C[C@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21)c1ccccc1C	963707542	ZOSRRUHDCMAPMK-SECNDIFOSA-N	585.657	3.171	0	1	KGAF	
CC[C@H](C)[C@@H]1NCc2ccccc2CCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	1772584891	FHULYONJTIYIJE-BKNUMKMGSA-N	506.691	3.218	0	1	KGAF	
Cc1ncc(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)C2CCCCC2)s1	1857556497	DXOAAWKCOREWGR-GMFYUHATSA-N	631.865	3.406	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cnn[nH]4)c(C(F)(F)F)c3)c(F)c2)C(=O)O1	1857568608	JAEGJAANWKXGKG-SFHVURJKSA-N	506.460	3.381	0	1	KGAF	
COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1NC(=O)Cc1nnc(O)c2ccccc12	1857569968	XGUPDRNCCOKHJY-UHFFFAOYSA-N	564.620	3.289	0	1	KGAF	
C[C@H](O)c1n[nH]c2c1CN(C1=Nc3c(C(N)=O)cccc3[C@@H](NCc3c(F)cccc3C(F)(F)F)N1)C2	1857643262	FWWMFBLDMYZUAD-SAHAZLINSA-N	517.487	3.115	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@]2(C(=O)OC)c2cc3c(cc2OC)N(C=O)[C@@H]2[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1	2356307137	YXKBNSAJKBWNLZ-ZOYKHJCKSA-N	810.945	3.127	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](O)[C@]2(C)C(=O)[C@H](OC(C)=O)C2=C(C)[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@]1(O)C2(C)C	2356352679	YJXDCLDHHJRTGV-ZOCQCGNUSA-N	831.912	3.388	0	1	KGAF	
O=C(O)CCC(=O)N1NC(=C2C(=O)N=c3ccc(Br)cc3=C2c2ccccc2)C[C@H]1C1=CC[C@H](F)C=C1	2356460957	QKFKXGZHXTUHER-XXBNENTESA-N	564.411	3.257	0	1	KGAF	
C[C@@H]1C[C@@H]2O[C@]3(C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@@H]7O)CC[C@@]67C[C@]57C[C@@H](O)[C@]4(C)[C@H]13)O[C@H]2C(C)(C)O	2356552861	FTBSUGCQOXDFJU-JGLORZEASA-N	620.824	3.121	0	1	KGAF	
CNCCNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@H]5C=CC=C[C@H]5[C@H]4O2)C(C(=O)O)=C3C1	2356768963	YIVPOECBKIKFEW-RVQYPGRXSA-N	649.877	3.012	0	1	KGAF	
O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(CC2CCCCC2)C1=O	95599580	ZOGKUYBZSIZUQL-NSOVKSMOSA-N	604.748	3.000	0	3	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95604070	VVAWGODPWUSRRN-GOHWNWGWSA-N	539.654	3.298	0	3	KGAF	
CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	755800	XYHKZDCCUNJENB-IGKWTDBASA-N	517.070	3.322	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCC[C@]12C(=O)Nc1ccccc12)O[C@H]1CO[C@H]2OCC[C@@H]12	14946429	LHXRHHQWXUVZEO-BQHYLKNRSA-N	535.641	3.170	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O	29398705	OZQNRPOHMYPZKM-HRZMDJGLSA-N	702.856	3.250	0	1	KGAF	
CS(=O)(=O)NC[C@H](C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@H]2Cc3ccccc3N2)CC1	36284976	BXYYGSUSJBHPAI-MJLPRTPSSA-N	630.255	3.437	0	1	KGAF	
CC(=O)Nc1ccc(CN[C@H]2C[C@@H](N(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	40933977	GXMWJFIHTJCCIL-HJOGWXRNSA-N	533.595	3.151	0	1	KGAF	
O=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1	45349932	DLMABLWFZVQZHN-GMAHTHKFSA-N	504.591	3.229	0	1	KGAF	
CCCN1CC[C@H](NCc2ccc(SC)cc2)[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1	49881830	QCBRPSGOJNPXNN-XZOQPEGZSA-N	537.652	3.498	0	1	KGAF	
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@@H]1O	85606405	CEMJRABGGWOEJQ-NNQQTHBSSA-N	634.851	3.463	0	1	KGAF	in-man
COc1c(Nc2ncc3ccc(-c4ccccc4N(C)S(C)(=O)=O)n3n2)ccc(N2CCN(C[C@H](C)O)CC2)c1F	95574344	AOVRLAMVRJTDOB-IBGZPJMESA-N	583.690	3.186	0	1	KGAF	
CC(C)[C@H](NC(=O)N(C)Cc1nccs1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1csc(N)n1)C(C)C	95610815	XSMMWPKCBQFJJK-WQONFJHMSA-N	822.071	3.391	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95820138	MWCVFAIKIBHHKS-VFUKXHBFSA-N	643.719	3.134	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95834004	NIUDDBFIHGCLHP-QZTZHPFYSA-N	576.716	3.351	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccncc2)O3)cc1	95856688	VIFDCVGSJWJUQF-BOSRLCDASA-N	566.724	3.472	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1	95862438	SQFHAFIJNNOCTF-XWXLMPLOSA-N	615.709	3.485	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NCCc4ccncc4)O[C@H]2CO3)cc1	95893135	KPGMTKVYFCJESC-KHGZIGHDSA-N	578.691	3.320	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@H]3[C@@H](CO)O2)cc1	95900190	SQCXDLWHKVIWRB-BTBRWJRTSA-N	556.612	3.336	0	1	KGAF	
CCCC[C@H](NC(=O)Nc1cccc(NC(=O)Nc2ccccc2C)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)CC	96300233	MCVGZZQKUJHFRV-ZODAUBMMSA-N	722.844	3.286	0	1	KGAF	
O=C(NCCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1	104335519	RYLINKWITUKKFN-NSGJQZOKSA-N	617.747	3.329	0	1	KGAF	
Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCc3nnn[nH]3)cc2NC(=O)c2coc(C3CC3)n2)CC1	144428870	LJVURTRRJBJBFC-UHFFFAOYSA-N	555.643	3.315	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCCCn5ccnc5)CC4)CCC3)CC2)cc1	150592002	IPOXMAWFPOIAPU-WXUXXXNLSA-N	708.865	3.395	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(=O)CCC(=O)NCCCc4ccc(O)c(C5=N[C@H]([C@@H]6SC[C@@H](C(=O)O)N6C)CS5)c4)CC3)cc21	150621253	CXWRVFODFZAXCO-XEUOYXRDSA-N	856.952	3.173	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2CCCNC(=O)OCc2ccccc2)cc1	164196930	KNKCYLMEWLNKAW-JSOSNVBQSA-N	643.741	3.354	0	1	KGAF	
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	169689967	VLTALBNDTZYDIK-BVGIUOQCSA-N	512.994	3.231	0	1	KGAF	
O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3)s2)s1)[C@@H](CO)c1ccccc1	169697676	VVBIAVOXBJFRGV-PMACEKPBSA-N	584.749	3.337	0	1	KGAF	
CCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC	169729312	BHWORCLSCSDDIS-SSCGFFMISA-N	778.001	3.039	0	1	KGAF	
NS(=O)(=O)NC(=O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O	201934084	SELUGOLSBVLXAV-FMQZQXMHSA-N	573.962	3.113	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	238750508	VABCJXJBSCOYDW-NEKQKHROSA-N	520.674	3.037	0	1	KGAF	
CC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@@H]3[C@@H](O)[C@@H](O)[C@@]21C	255222869	KLTBPPZMCKDFRK-DFTASGJESA-N	612.804	3.008	0	1	KGAF	
COC(=O)[C@H](Cc1cn([C@@H](C)n2cc(C[C@@H](NC(C)=O)C(=O)OC)c3ccccc32)c2ccccc12)NC(C)=O	299816639	KRFVEJJAWWKVPD-OHEJQPSLSA-N	546.624	3.103	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2	299875116	CNBPZJYPTHPAOO-GOEWEAILSA-N	566.699	3.134	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2c1	586931852	MNYDNDLSRDCYBR-UHFFFAOYSA-N	516.601	3.202	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccn2-c2cccc(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587282128	LVKCEKWQSDACBH-RHDLFITASA-N	666.477	3.190	0	1	KGAF	
CC(C)(C)C[C@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294946	QYXJOPUSHCYSQH-PMZIPTTOSA-N	610.631	3.367	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCC[C@H]2C2CCCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311230	BPSUJDKOHFIURP-NIMPVLMUSA-N	596.673	3.405	0	1	KGAF	
COc1ccc(C2=C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3cc(OC)ccc3O2)c(OC)c1	587315874	OXJODGGDSAENGI-ZIUMCXRESA-N	728.703	3.251	0	1	KGAF	
COC(=O)C[C@H]1C(=O)N(Cc2ccc(OC)c(OC)c2)C=C[C@]12NCC1(CCOCC1)c1cc(OC)c(OC)cc12	963194109	XGPGTBUHETUIKS-GTYOFVGBSA-N	566.651	3.303	0	1	KGAF	
CCOC(=O)c1cn(Cc2nnc(-c3cc(S(N)(=O)=O)c(SCc4ccccc4)cc3Cl)o2)nn1	1772582539	SJXCWEZHMFXCID-UHFFFAOYSA-N	535.007	3.146	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@@H]2OCCN[C@@H]2c2ccc(Cl)cc2Cl)cc1F	1857641224	FWOFOQXHCXPWFC-SJORKVTESA-N	523.370	3.412	0	1	KGAF	
CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](OC(=N)O)[C@H]4O)c(C)c3oc2=O)ccc1O	1857649049	SKDOTZXKWCZSIK-BOFKSZNZSA-N	598.605	3.387	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(C)C	1857765232	LXQTWGANRYSOOA-FUBBUTDDSA-N	508.615	3.186	0	1	KGAF	
O=C(CCC(=O)N1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1)NCCCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1911574265	LGNHFZATSNUGSF-XIFFEERXSA-N	871.960	3.291	0	1	KGAF	
O=C1N[C@@H](Cc2cccc(F)c2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6cccc(F)c6)C(=O)N5[C@@H]3Nc3ccccc34)C[C@H]12	2356375888	LKFXJJREUYVLMF-ARNWARMLSA-N	700.746	3.328	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]2[C@H](C)N(C)C)[C@@H]2CC[C@H]3[C@H](O)[C@@H](N4C[C@@H](C(C)C)C4=O)C[C@H](OC(C)=O)[C@]3(C)[C@@H]12	2356407839	MGQIWOYWPIXNAR-LAZYKSLTSA-N	590.802	3.103	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC3=C(C(=O)O)[C@](O)(CO[C@@H]4CCC[C@H](NC)C4)C[C@]32[C@@H](C)C[C@@H]1Cc1ccccc1	2356473716	OCALXGLDHLUGLK-RGBUKTLSSA-N	649.877	3.123	0	1	KGAF	
CCCCCC(=O)O[C@@H]1[C@@H](OC[C@H](O)[C@H](O)CO)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)CCCCCCCCCCCCCO	2356565924	QYCCCSUFDHWKRW-IUBYVIGQSA-N	692.840	3.014	0	1	KGAF	
C[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356835442	KRXFBWAVDGDSRN-OPEKOALFSA-N	507.668	3.437	0	1	KGAF	
CCOC(=O)[C@@](NC(=O)CC)(Nc1ccc([C@@](O)(C(=O)OCC)C(F)(F)F)cc1C)C(F)(F)F	8445365	QHNZCELRHLSFSG-MSOLQXFVSA-N	502.408	3.068	0	3	KGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C	38146119	PMGXDGWJTFADBY-BLZYYQICSA-N	543.414	3.330	0	3	KGAF	
CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@H](Oc2ccccc2)[C@H]1c1ccc(O)c(OC)c1	1660585	FWCLBJMXRRMPGA-JWQCQUIFSA-N	505.527	3.434	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	14414574	OMVRKRVDDRUXPW-YQVNOTDDSA-N	500.684	3.183	0	1	KGAF	in-man
O=C(NCc1ccccc1)NOCCOc1ccc2[nH]c(C(=O)NC[C@H](NC(=O)OCc3ccccc3)C(=O)O)cc2c1	28362191	MNUGFFQELFMLGS-SANMLTNESA-N	589.605	3.087	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)c1nnc(-c2ccccc2)o1	29223267	HIZSTOSCTQXFJI-YAUXLTKRSA-N	738.846	3.386	0	1	KGAF	
CCCn1c(-c2ccc(F)cc2)nc2c(N3CCN(Cc4nc(OC)cc(OC)n4)CC3)nc(C)nc21	34121904	FFBGJHNITMCKOC-UHFFFAOYSA-N	506.586	3.480	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN[C@H](C)CC)cc13)N(C)S(=O)(=O)CC2	62233575	WSZHJFHSCUWOJZ-YZXAJQSBSA-N	526.703	3.073	0	1	KGAF	
COc1ccc(CNC(=O)[C@H]2CN(c3ccc(Cl)nn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1	66166058	HCWZBSIWWSGFFI-HXUWFJFHSA-N	585.992	3.233	0	1	KGAF	in-vitro
CNC(=O)c1ncccc1Nc1nc(Nc2cc3c(cc2OC)CCCN3C(=O)CN(C)C)nc2[nH]ccc12	72139728	OBMZKUNRGPCSLT-UHFFFAOYSA-N	529.605	3.049	0	1	KGAF	
COc1ccc(CCN(C)c2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)cc1OC	82137744	KIIWHBFLIOSBKE-IBGZPJMESA-N	509.607	3.424	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82200157	ZDNVROLUYFRTOH-VXKWHMMOSA-N	528.583	3.415	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O	95753565	DFAHTHVTMMOLJD-JTNFPWQOSA-N	605.802	3.358	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95774225	SFUGSXPFEQWGAS-RXDUGQIKSA-N	721.899	3.346	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95832800	LFTYQKNHTUVECK-XCGNWRKASA-N	604.648	3.042	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95848229	BFDOTTDVHCNZQH-PONJGIIJSA-N	530.626	3.205	0	1	KGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2)C1CCOCC1	95901821	AJGJMULVCJFZBU-PWKYGKGFSA-N	506.599	3.021	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1	95905764	JJBGMGKMBLIRMW-AFESJLNVSA-N	500.661	3.053	0	1	KGAF	
COc1ccc(-n2nnc(CC[C@@H](O)CN3c4ccccc4[S@@](=O)c4ccc(N5CCOCC5)cc43)n2)cc1	96922264	DRFSSGFHAHPDLK-HEWAONCGSA-N	546.653	3.119	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1	104338874	BGLQEWIHRXMCEL-RPBOFIJWSA-N	584.739	3.017	0	1	KGAF	
Cn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2cc3n(n2)CCOC3)c1=O	116054002	LRJJVOVQGDOHAX-UHFFFAOYSA-N	558.614	3.495	0	1	KGAF	
COc1ccc(C(S[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2ccc(N)nc2=O)(c2ccccc2)c2ccc(OC)cc2)cc1	139712284	GZRPHSVPZRZRDD-YULOIDQLSA-N	561.660	3.187	0	1	KGAF	
Nc1nc(NCCNc2ccc(N3CCNCC3=O)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]	141677095	DDAKSDVIISROKA-UHFFFAOYSA-N	517.377	3.401	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccc5[nH]nnc5c4)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	164015271	RQKLGCNEUNPJLG-UHFFFAOYSA-N	641.733	3.142	0	1	KGAF	
CCOC(=O)c1ccc(N2CCC3(CC2)O[C@H]2[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)O3)nc1	169367390	FMNWOPLBEHPGGD-BADIDIQTSA-N	807.039	3.264	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	299821762	KSMBSRZMXQIWHU-OYJRFUHHSA-N	835.060	3.340	0	1	KGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1	299879531	KVHOITMOQPKGSV-GIUANXAFSA-N	501.624	3.273	0	1	KGAF	
Cc1[nH]c2cc([C@@H]3CCCCN3C(=O)c3cc(C(F)(F)F)ccc3NS(C)(=O)=O)nn2c(=O)c1C	377853415	ARDCESWHWPUUAU-SFHVURJKSA-N	511.526	3.397	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(CO)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906241	CZDNKELZUISBMB-IKZPVFAQSA-N	566.695	3.452	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)[nH]c4c3)cc2)CC1	587045450	JVPWPCAFSTZESU-RNMNAOLMSA-N	897.153	3.089	0	1	KGAF	
Cc1c(Br)cnc2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc12	587231371	QMLRRXNLKALWRO-UHFFFAOYSA-N	707.660	3.229	0	1	KGAF	
COc1cc(Br)cc2cc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)oc12	587284834	FKBNXIDRLCYETG-UROIXBTHSA-N	685.476	3.329	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2cccnc2)(c2ccc(Cl)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287572	YPZCHBVISWQOFP-QVOCDDILSA-N	648.064	3.083	0	1	KGAF	
Cc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(C)c1OCc1ccccn1	587303232	STXVQOMZQQVGLI-FHPQQQEQSA-N	657.672	3.228	0	1	KGAF	
CC(C)(C)[C@@H]1CCc2nc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2C1	587322551	VXQDYBJUOVOSFA-YTKKDYESSA-N	639.723	3.245	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1	587748395	WSNOSQVYDAHWFQ-WBNWAKSLSA-N	514.307	3.376	0	1	KGAF	
COc1c(NC(=O)C(=O)c2ccc(OCCNC(=O)CC(=O)O)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O	653736130	OZJDWBGEXPTAJH-UHFFFAOYSA-N	599.662	3.309	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@@H]5[C@H]6CC[C@@H](O6)[C@@H]5C3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	1772610390	SNFQYGHOTDNAPO-VCZPVTTBSA-N	696.709	3.004	0	1	KGAF	
COc1ccc(C[C@@H]2NC(=O)C3(CCCC3)NC(=O)[C@H](CC(C)C)NCCOc3ccccc3/C=C\CNC2=O)cc1	1772615169	ZZFOXDJZECXZJH-HHTQCXTOSA-N	576.738	3.378	0	1	KGAF	
COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H](C)N4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC	1857582204	DHKNWWNHNHJFPH-IBGZPJMESA-N	563.717	3.426	0	1	KGAF	
Cc1ccc(/C=c2\sc3nc(-c4cn(C5CC5)c5cc(N6CCN(C)CC6)c(F)cc5c4=O)nn3c2=O)cc1	1911584112	KHUYXKGKZCDKTP-MXAYSNPKSA-N	542.640	3.215	0	1	KGAF	
COc1cc(-c2nc3ccc(C(=N)NC(C)C)cc3[nH]2)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2178320082	FOHQGCHDFMTMCK-XSCYCRSJSA-N	654.673	3.024	0	1	KGAF	
COc1cc2c(O[C@@H]3OC[C@H](OC)[C@H](OC)[C@H]3O)c3c(c(-c4cccc5c4OCO5)c2cc1OC)C(=O)OC3	2356320959	CCCPNPNPONEQTR-BXFJNEMGSA-N	540.521	3.049	0	1	KGAF	
CC1(C)CC(=O)[C@@]2(C)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@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	2356330458	KEZYYTJSDKZBRV-SGNDHJJZSA-N	778.977	3.089	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@@]34CCC[C@@]5(CC=C3[C@@H]2C1)[C@]1(C)[C@H](C[C@@H]2CC(=O)N[C@@H]2Cc2cnc[nH]2)[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@](C)(CO)[C@@H]1CC[C@@]45C	2356356117	IUONVQWGSVHLIN-LKZVAFTDSA-N	840.068	3.233	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C6CCCCC6)[C@H](C[C@H]6[C@@H]([C@H](CC[C@H](N)O)c7cnc[nH]7)NC(=O)[C@H]6CO)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1	2356371275	IOYIYFCQZFWCHB-PIEURHLZSA-N	985.270	3.076	0	1	KGAF	
COc1ccc2c(c1OC)O[C@H]1c3c4cc(O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc3-c3cc(O)ccc3Cc3cccc(c3)C[C@H](O4)[C@H]21	2356648101	NSTAZJPMVCIULM-RZRRZZSZSA-N	670.667	3.473	0	1	KGAF	
C[C@H](CCC[C@H](CO)COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356830974	JKQSSLFLFNUUNX-LJGNQGJSSA-N	532.740	3.182	0	1	KGAF	
CC(C)C[C@@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(CCC2OCCCO2)nn1	96020697	ZJOUMXQUFQRZHR-GOSISDBHSA-N	529.457	3.192	0	3	KGAF	
COc1cc(C)c2c(c1C)Oc1c(c(COC(C)=O)c(OC(C)=O)c3c1[C@H](OC(C)=O)OC3=O)OC2=O	14514382	KFSMBYMSHLKNBJ-RUZDIDTESA-N	514.439	3.357	0	1	KGAF	biogenic
Cc1nccn1-c1ncnc2c1ncn2C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	22937638	LPHDCIWVOPKFOI-VWLOTQADSA-N	508.630	3.089	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cccc(F)c1F	27110206	JDWGXXZYQDTPJR-DCFHFQCYSA-N	542.535	3.245	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sccc4F)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	27305044	SKNPLWUMZRBLDO-UHFFFAOYSA-N	581.674	3.136	0	1	KGAF	
C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N(C)C)n(C)c4)n(C)c3)n(C)c2)n(C)c1	28261458	OFOFYCHTHDMAED-UHFFFAOYSA-N	736.632	3.303	0	1	KGAF	
CC(C)c1cc(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)COc2cccc3ccccc23)C(C)C)no1	28463083	PKXUBXCZXFFKNQ-DCFHFQCYSA-N	539.585	3.078	0	1	KGAF	
CC(C)CN(C)CCn1c(=O)c2c(n(CCOc3ccccc3)c1=O)CCN(CCCC(F)(F)F)C2	29060441	KOJKWNMESRDXJX-UHFFFAOYSA-N	510.601	3.377	0	1	KGAF	
CCCCO[C@H]1O[C@@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCC	29564849	IAWQYZKYGRNTRW-DWFOQQTESA-N	718.834	3.387	0	1	KGAF	
CCCC[C@@H](CC)CNC(=O)C[C@H](NC(=O)[C@@H](CCCC)NC(=O)[C@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)O	37099206	VLPCGCZDGREOFJ-WELLZUMNSA-N	684.724	3.137	0	1	KGAF	
C[C@@H]1CN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(I)cc43)cc2)CCN1C	40918017	MPTJTMKHNHBQCF-FAPYRAKZSA-N	502.356	3.155	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H](Cc2ccccc2)N(C)C1=O	42851604	RHOUSNKWOXJDCO-XTPLGNKUSA-N	625.770	3.427	0	1	KGAF	biogenic
O=C(O)c1scc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12	43152961	OAPXLIYGMXPBRL-UHFFFAOYSA-N	517.972	3.234	0	1	KGAF	
C[C@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82220462	KDQGAIHIQPDSOM-OUIFVKKZSA-N	539.673	3.284	0	1	KGAF	
CO[C@H]1[C@@H](OC(N)=O)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc5c(c4)C[C@H](C(C)C)O5)c(=O)oc3c2C)OC1(C)C	83920761	YNRLZXZXAKJHIR-HAMZCFNISA-N	612.632	3.372	0	1	KGAF	in-vitro
CCCCCC(=O)O[C@H]1[C@H]2[C@@](C)([C@@H](OC(C)=O)C[C@H]3OC[C@]32OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2=C(C)[C@@H](OC(C)=O)C[C@]1(O)C2(C)C	85488418	XBVXASYQLGSARL-XXAMYCPPSA-N	708.798	3.423	0	1	KGAF	biogenic,in-vitro
CCCC[C@@H](NC(=O)OC(C)(C)C)[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@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C	95545440	KRDRXJBKEGQIGV-OSDBWMSXSA-N	831.953	3.440	0	1	KGAF	
CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95605660	WFGAJOALFFTPKS-JKSBSHDWSA-N	553.530	3.337	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1	95899296	OHODHYUDYLBOHG-IXVWUCSXSA-N	500.617	3.321	0	1	KGAF	
CC(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@@H]4[C@H]5CC6C[C@@H]4C[C@@](O)(C6)C5)c4ccccc43)nc2)CC1	101676303	VANVYRKGPFYCRZ-KCGGHEHFSA-N	530.673	3.357	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	104520507	PDPGYAWUNHKOLD-PKTNWEFCSA-N	565.711	3.382	0	1	KGAF	
O=C(OCCOCCN1CCNCC1)[C@@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	104949235	RITCIOPDYJQLAZ-FQEVSTJZSA-N	578.510	3.449	0	1	KGAF	
COCCOCCOCC(=O)N1CCN(c2nc(NCCCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1	105114048	FJGQHCSYICMXJM-UHFFFAOYSA-N	567.687	3.020	0	1	KGAF	
COc1cc2nc(N3CCC(CNC(=O)C(N)=O)CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC	105136193	DJIXXEVMWPNFEB-UHFFFAOYSA-N	546.550	3.096	0	1	KGAF	
CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@H]2C[C@H](C)[C@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O	150583392	CGTSIOOWWWIZQG-NWNOCELZSA-N	886.122	3.432	0	1	KGAF	
CC[C@H](C)OC(=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	169310027	LRULJASXHMVINL-ZQHVNUCSSA-N	807.890	3.260	0	1	KGAF	
O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CCN1CCOCC1	203532819	AEAGFSIWYFSZPF-CHZKFRDHSA-N	606.109	3.222	0	1	KGAF	
CC(C)(Oc1ccc(C[C@H](NC(=O)CCc2ccc(OC(=O)c3ccc(N=C(N)N)cc3)cc2Cl)C(=O)O)cc1)C(=O)O	206945578	TYCYCBSPZNGACF-DEOSSOPVSA-N	611.051	3.451	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@@]2(C)[C@]2(C)CC[C@](O)([C@]3(C)CC[C@H](C(C)(C)O)O3)[C@@H]12	255271587	UKBKOTMGOXIIDA-JYSJLAKUSA-N	696.919	3.222	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c2)cc1	586953901	RSWNBUUJUJWRJY-ZHACJKMWSA-N	613.674	3.108	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@H](c4ccccc4)Oc4ccc(O)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316805	SMGOASGJJMVMMF-CFYGRQDYSA-N	656.640	3.021	0	1	KGAF	
CC(=O)C[C@@H](c1ccccc1)[C@H]1C(=O)Oc2ccccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318796	HYUUECMALBGBAL-UCEDKVMDSA-N	724.715	3.090	0	1	KGAF	
O=C(O)c1ccccc1-c1ccccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318803	LUHGEFJXOVGGRQ-XPIHEAMSSA-N	642.613	3.002	0	1	KGAF	
CCCCCCc1[nH]c2ccc(S(C)(=O)=O)cc2c1CCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O	587651016	YXEDUTHLZNNXCG-ANAAZVBTSA-N	552.734	3.240	0	1	KGAF	
CCCc1ccc([C@@]2(CCC(=O)O)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1	961786128	NYIAOTKZTFMWOG-DWDWHFOYSA-N	571.674	3.439	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1ccc2sc(C)nc2c1	962048905	ZPMWETFKQWIXFB-KLJDGLGGSA-N	528.634	3.386	0	1	KGAF	
O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2cccc(OCC(=O)N3CCC(O)CC3)c2)N1	962929117	RJWFMDQFMSVHQH-XTEPFMGCSA-N	518.566	3.235	0	1	KGAF	
CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)[C@@H](C)C1	1772617121	WSXJZZRZKYHADL-SFHVURJKSA-N	500.607	3.251	0	1	KGAF	
Nc1nc(-c2ccc(NC(=O)CCN3CCN(c4ccccc4)CC3)cc2)cn2c(=O)n(-c3ccccc3)nc12	1911579843	RWFMYYXACNBSLA-UHFFFAOYSA-N	534.624	3.280	0	1	KGAF	
O=C(CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1)NCCOCCNc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1911586533	WKCSJTXSYCNHBY-GPOMZPHUSA-N	843.921	3.040	0	1	KGAF	
C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@H](C)[C@@H]2[C@H]1O	2356317458	SWRRZEDUYIQUEX-LHGJWFLTSA-N	513.708	3.197	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](C[C@H]6[C@@H]([C@H](CCCN)c7cnc[nH]7)NC(=O)[C@H]6CO)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC5(CCCC5)[C@@]43C)[C@@H]2C1	2356505240	XAPIMCOQJGBCQB-RQADETRISA-N	955.244	3.368	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)[C@@H](C)O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1O	2356533811	UFUILWBFXAJLPX-IUPKPTAYSA-N	935.114	3.063	0	1	KGAF	
COc1cc(CC[C@@H](O)C[C@H](CCc2ccc(O)c(OC3CCCC3)c2)OCO)cc(OCO)c1O	2356535048	MVUWODIPFAXNLW-IRLDBZIGSA-N	506.592	3.408	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(O)cc([C@H]3c4cc(C=Cc5cc(O)cc(O)c5)ccc4O[C@@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@H]1O	2356570896	ZJIBDVBTKQSZQZ-NJOUYUIJSA-N	616.619	3.124	0	1	KGAF	
CC(=O)OC1=C(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)C(CO)=C[C@H](OC(C)=O)[C@H]2C[C@H](OC(C)=O)C(C)=C([C@@H]1OC(C)=O)C2(C)C	2356588480	WSNAVAQCPMPRBC-XOINFJSOSA-N	636.691	3.167	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@@](C)([C@H]2CC(=O)OC)[C@@H]2CC[C@]4(C)C(=C2[C@H](OC(C)=O)[C@]13O)[C@H](OC(=O)C(C)(C)O)C(=O)O[C@H]4c1ccoc1	2356692908	OVGFFHVYDYWTAL-GIUNYVSKSA-N	728.788	3.168	0	1	KGAF	
COC(=O)[C@H](CS[C@@H]1c2cc(CON)nc3c(N)c(Cl)c(N)c(c23)N1C)NC(=O)c1ccc(Br)cc1	2356843778	NPEUTWIDFIJTKV-RCDICMHDSA-N	595.907	3.359	0	1	KGAF	
CNC[C@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2CC3=CC=NC3=C2c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356853759	RIZFPMLUMUGCPK-DTAGUSTJSA-N	753.761	3.067	0	1	KGAF	
CC[C@H](O)CC[C@H](C[C@@H](CCc1cc(CC2=C[C](N)NC=C2)c(O)c(OC)c1)OC(C)=O)OC(C)=O	2356872685	TYTXRFNNDWTNRZ-RBZQAINGSA-N	503.616	3.172	0	1	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC	4053242	GCXNLTMXIJVIOK-PIPMEXSNSA-N	516.392	3.343	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)OCc1ccccc1	6003429	DFSIACYJONKASS-VWNXMTODSA-N	511.619	3.123	0	1	KGAF	
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1	26279577	UWDSAWYVWRSKPP-XZOQPEGZSA-N	538.622	3.336	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	27073372	DIVWCYHNQIMLLP-NKBKYVEPSA-N	695.739	3.213	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1	27992915	UHBKNSOVBQQMQP-SGNDLWITSA-N	688.681	3.004	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc13)NS(=O)(=O)CC2	42920398	WPHAMDWBDNXCBJ-LMSSTIIKSA-N	576.719	3.459	0	1	KGAF	
O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cc(F)cc(F)c1	84710513	IFMUPVGLPJYBKK-UHFFFAOYSA-N	530.597	3.484	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95604867	LPILWMFVJVLZEW-UNVFRBQDSA-N	637.802	3.027	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12	95810394	WIMCLPXWPPGBKL-WZOHSFFVSA-N	509.607	3.087	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)NC1CCCCC1)[C@@H](C)CN([C@@H](C)CO)C2=O	95845735	MOXJBOSJTSRSCY-YDHSSHFGSA-N	517.671	3.411	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95900982	QUIMTGQEYLWUJB-SIKUFVKPSA-N	523.536	3.242	0	1	KGAF	
O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=CC[C@H](O)CN3)c2)CC1)c1cnc2ccccc2c1	100057643	KLOOZQSECCCWDS-AHWVRZQESA-N	543.624	3.027	0	1	KGAF	
CC(C)Oc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1	101588031	AFUFWTIDRLJXMP-OGAOHHHESA-N	540.608	3.310	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	104453406	VJUIRYYDRRZJCK-XDFJSJKPSA-N	647.817	3.387	0	1	KGAF	
O=C(NCCCC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)N1CCNCC1)OCc1ccccc1	104947563	SNZBZFCCUWWFFV-QHCPKHFHSA-N	535.670	3.437	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4nccc5ccccc45)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105114382	UVWMHORFVWPWTM-QFIPXVFZSA-N	555.639	3.238	0	1	KGAF	
COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1	150538991	XQJQZPAFVNTCBI-ILMLRKPHSA-N	859.059	3.340	0	1	KGAF	
C[C@]1(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc(Br)s1	169295023	COFQAKCKCHDGNW-ZHVATTOXSA-N	503.484	3.110	0	1	KGAF	
COCCOCC(=O)Nc1nc(N)ncc1Oc1cc(I)c(OC)cc1C(C)C	202440149	PEOJWIZGYIVEBL-UHFFFAOYSA-N	516.336	3.189	0	1	KGAF	
COc1ccc([C@@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)n2)cc1F	205055983	AEOHEXWDZQICMA-HSZRJFAPSA-N	509.517	3.155	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299876702	GDHOTVGVWLQGLP-MUNLLTBKSA-N	505.615	3.022	0	1	KGAF	
COc1ccc(S(=O)(=O)Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1	586920995	UXHLKWOAVLRGCC-UHFFFAOYSA-N	544.572	3.468	0	1	KGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(Br)ncc(Br)c2[nH]1	587180752	ZEQKZFLJNHZHKD-UHFFFAOYSA-N	526.914	3.186	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C(=O)O)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205256	OKHDWCKIYOFCHQ-DJMFZYRRSA-N	593.612	3.422	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccn2-c2cccc(C(F)(F)F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291047	YAPBTFAOCWXYBF-JQEKMVKZSA-N	655.578	3.447	0	1	KGAF	
COc1ccc(Oc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587308059	PPCSBSQSHGUABQ-ZRNVJYDMSA-N	644.629	3.438	0	1	KGAF	
COP(=O)(C[C@@]1([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)OC	587318490	HSLYXUBITORUDW-GEPBYVILSA-N	787.752	3.257	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C(C)C	587331710	QNZZCWZDOVMELT-ZISILVCGSA-N	896.894	3.083	0	1	KGAF	
COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587517669	RUDJLELPDKVIHH-QABMSTFYSA-N	547.608	3.387	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccc(O)cn1	587846197	UGIGMBWEONLFDL-IKGTYDGASA-N	561.433	3.108	0	1	KGAF	
N=C(N)c1cccc(N2C[C@@H](NS(=O)(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1	653718783	FMYZVNGLLMHTNV-SANMLTNESA-N	560.724	3.472	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)NS(=O)(=O)N3CCN(c5ccc(F)cc5)CC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	1772588646	IOHCWRIDRKZAMQ-UUAGDVGUSA-N	699.710	3.349	0	1	KGAF	
COC(=O)[C@H](NC(=O)O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)S(=O)(=O)O)C(C)C	1772628529	DIKVAMQWTBWXRN-SMQFIYQPSA-N	717.238	3.054	0	1	KGAF	
C[C@@H]1C(=O)N[C@H](Cc2ccc(O)c(C(C)(C)C)c2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C	1772639118	HOZPUZVTFVIYIY-FCTLNWHPSA-N	578.754	3.074	0	1	KGAF	
CCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(=O)O)[C@H](C)CC)C(C)C)C(C)C	2356788965	CSHYYSZWYUXMNK-YCHVQEFXSA-N	618.816	3.446	0	1	KGAF	
Cc1cccc(NC(=O)c2[nH]cnc2C(=O)NCCN(CCNC(=O)c2nc[nH]c2C(=O)Nc2cccc(C)c2)CCNC(=O)c2nc[nH]c2C(=O)Nc2cccc(C)c2)c1	95548105	DWPYQAVMHSNIGH-UHFFFAOYSA-N	827.907	3.430	0	3	KGAF	
O=C1CN(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc2N1	16026278	SNLRJQAMDJQTCX-RPWUZVMVSA-N	525.565	3.059	0	1	KGAF	biogenic
COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)c3cccc(F)c3)c2=O)cc1	25423361	ACYSDERUEPWODX-SJORKVTESA-N	512.563	3.448	0	1	KGAF	biogenic
C[C@](Cc1ccc(O)cc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)[C@H](O)c1ccccc1	26160327	CEYDBBQFSNUMDN-IESUBURUSA-N	522.642	3.455	0	1	KGAF	
N=C(N)c1ccc2oc(C(=O)N3CCN(C(=O)CCCCCCC(=O)N4CCN(C(=O)c5cc6cc(C(=N)N)ccc6o5)CC4)CC3)cc2c1	26990225	VYZARPYDAFKXDL-UHFFFAOYSA-N	682.782	3.357	0	1	KGAF	
COc1ccc(CNc2nc(NC[C@@H](C)O)nc3c(NCc4ccc(OC)cc4)nc(NC[C@H](C)O)nc23)cc1	27657433	MQUAVLQYYGKYCU-HDICACEKSA-N	548.648	3.247	0	1	KGAF	
CC(=O)N[C@@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)c1ccccc1)[C@H](C)O	27708051	CIZNXIPAQXGUOX-TUXLTYDYSA-N	653.780	3.161	0	1	KGAF	
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1cc(N2CCCN(C)CC2)ncn1	28378915	PMESOEAIFXXPLV-UHFFFAOYSA-N	502.623	3.154	0	1	KGAF	
CC(C)C[C@@H](N[C@H](CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	29339098	FYUUFFFGPVCJOK-VTMRUAGOSA-N	660.768	3.300	0	1	KGAF	
O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(Br)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088808	JXPVTNZQUAWEBP-YADHBBJMSA-N	589.493	3.479	0	1	KGAF	
COc1cc(OC)cc([C@H](CNc2nc(Nc3ccccc3)nc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ccccc2)c1	36272611	BPNMKPHMQGZYIM-VBLSNAPZSA-N	598.660	3.443	0	1	KGAF	
CC(C)(N[P@](=O)(OC[C@H]1O[C@@H](n2cccnc2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	44361296	QGZYHTKXTUAYCZ-OGRPRABCSA-N	543.513	3.207	0	1	KGAF	
CC(C)C[C@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC1=O	49723145	ZNEBCQZVQWJZPF-HWVUQVAQSA-N	613.844	3.145	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)[C@H]3OC(C)=O	49777995	TXFGQQCHKBHRQF-UJWWHINYSA-N	636.694	3.400	0	1	KGAF	
O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3n[nH]c(=O)[nH]3)cc(C(F)(F)F)c2)CC1	49877477	XWJPOGCJDVNBSA-RBUKOAKNSA-N	589.518	3.439	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](C)O)OCC	82220659	BKHYNQNHENFVCX-QIJUGHKUSA-N	512.584	3.233	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc2cccnc12)NC(=O)C(F)(F)F	95545534	GPEVFYOHNNRULA-IFZRAKSQSA-N	763.905	3.255	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95610198	VMOWTFKEBHEKNC-GQJKZMKWSA-N	842.044	3.066	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O	95726655	SQOMVNYVTKQJPF-WYEJZRMESA-N	534.650	3.146	0	1	KGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95731202	YZGVRROAGSWMNC-IXFSTUDKSA-N	507.628	3.313	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95754555	LFTYQKNHTUVECK-MCFFVMPBSA-N	604.648	3.042	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95754606	IUARVXVZSOWMSN-DSNGTPCMSA-N	629.736	3.414	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(C(=O)O)cc1)O2	95820732	FKZLNMHMENBKSO-DYLHXGEVSA-N	540.661	3.196	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95832972	XCPQPKOGNKSDIP-NYUJMHJJSA-N	519.646	3.333	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O	95868055	PGMRKFIOHDIEMF-CEYNDMKZSA-N	501.599	3.417	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1CC(N)=O)[C@@H](C)CC	96300143	BKTOWYDFKDKOPD-HOMCRLHLSA-N	735.883	3.213	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2	104340076	YETWDBVSGNLLAO-URLMMPGGSA-N	600.716	3.159	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C2)c1	104628546	ZLDKDGIVPOQEHN-PNHLWVRCSA-N	579.694	3.402	0	1	KGAF	
COc1cc2nc(N3CCC(CNC(=O)CCOc4ccc(F)cc4)CC3)nc(NC[C@H](C)O)c2cc1OC	105135591	NSLUMVDOMDKONN-SFHVURJKSA-N	541.624	3.381	0	1	KGAF	
COc1ccccc1-c1csc2nc(N3CCO[C@H](C(N)=O)C3)nc(N3[C@H]4CC[C@H]3CC(OC)C4)c12	146349813	AEUAYRDWDYTYDL-QYWGDWMGSA-N	509.632	3.204	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2	165734580	AULAMJNSIRWBAA-UMSFTDKQSA-N	701.913	3.483	0	1	KGAF	
CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)OC[C@@]4(C(=O)[C@H](OC(=O)c5ccccc5)[C@H]5C[C@](C)(OC(C)=O)[C@H]5[C@@H]34)[C@H](OC(C)=O)[C@@H]12	169300870	HVQVEQMVCYOICQ-JUVHLTJSSA-N	726.772	3.301	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	169349373	ZQEXMNPNECWXER-XOZZEHTCSA-N	825.094	3.471	0	1	KGAF	
C[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccc(OCCO)cc23)C1	205051617	UIAQDJWQRLVIKH-NBGIEHNGSA-N	549.962	3.383	0	1	KGAF	
COc1ccc(CN(C)c2nc(NC[C@H](C)O)nc3c(N(C)Cc4ccc(OC)c(OC)c4)nc(NC[C@H](C)O)nc23)cc1OC	253688742	KHXRAZSBTXVFMP-PMACEKPBSA-N	636.754	3.312	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@@]13[C@@H]2CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]31	255204766	CYIZQHWSHNNMLB-ZFXWMTPOSA-N	642.698	3.397	0	1	KGAF	
COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)/C=C/c4ccc(O)cc4)O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@@H](OC(C)=O)[C@@H]2O)ccc1O	255286843	ZEQORUCQVCNBHD-KUMDLGEHSA-N	998.940	3.063	0	1	KGAF	
CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12c1cccc3c1C[C@H](CNC(=O)OC(C)(C)C)N2C3	962640471	QVYJMAKDWQFXJK-YGRUTGNNSA-N	511.644	3.430	0	1	KGAF	
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc(C(F)(F)F)cc1	1772639253	VKHFONSMCXYRGK-VAXWOWNTSA-N	562.610	3.368	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@H](c3ccccc3)N3C(=O)[C@H]5[C@H]6CC[C@@H](O6)[C@@H]5C3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	1772641389	BVXCDYYFLVIYSI-SJBMBFPOSA-N	682.682	3.134	0	1	KGAF	
COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCCN(S(C)(=O)=O)CC4)cc3n2)cc1Cl	1857609390	GTTCVTBMWRLFQC-UHFFFAOYSA-N	536.098	3.466	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@H]2OCCN[C@H]2c2cccc(C(F)(F)F)c2)cc1F	1857638965	LYMPFPNZOWWYPE-DLBZAZTESA-N	522.477	3.124	0	1	KGAF	
O=S(=O)(Nc1ccc([C@@]2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccc2c(c1)OCCO2	1857746431	CLBWNWMPPMNQLY-QHCPKHFHSA-N	515.638	3.333	0	1	KGAF	
CCC(=O)O[C@H]1[C@@H](C)C[C@]2(O)C(=O)[C@@](C)(OC(C)=O)[C@@H]3[C@@H]4[C@H](C[C@@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12)C4(C)C	1857754824	ZOCMJFMKJRSTTD-NHTVUXBZSA-N	650.762	3.331	0	1	KGAF	
O=C1[C@@H](Oc2ccccc2)[C@@H](c2ccc(Oc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)N1c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	1911572382	BKGYOILOOHPPEH-XDSPJLLDSA-N	844.934	3.474	0	1	KGAF	
CC1=C(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CCCC(=O)[C@@]5(C)[C@H]4CC[C@@]23C)C1	2356400571	CPUBJQNDTNRIKJ-FCJXUFDFSA-N	604.781	3.299	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O	2356441168	IHCHSKWJBBWPMX-RVCXKAADSA-N	686.847	3.157	0	1	KGAF	
CO[C@@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@H](CCC(=O)c1ccc(OC(C)=O)c(OC(C)=O)c1)O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356444723	GJGVQYBUBAVMPV-VLIBWCGJSA-N	846.788	3.207	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@H](CC(C)C)C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)C=CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]21	2356479311	LLZKJMREUXHIRU-DFCZSKQWSA-N	647.817	3.037	0	1	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)(C)C)O[C@@H]2C	199743429	WFAYGBJWDQOZSI-WSOIGMCTSA-N	597.709	3.159	0	3	KGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC	4210090	OGBLKQQHYPHKDB-LMNJBCLMSA-N	501.967	3.243	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C\c3ccc(Cl)cc3)C(=N)Nc3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	6019636	SCNBKTQYBHFIKC-ZPAWEQPJSA-N	628.034	3.242	0	1	KGAF	
CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC	26379079	GLVMEDLGIQJVEO-UIPNDDLNSA-N	547.737	3.462	0	1	KGAF	
CC(C)C[C@@H](N[P@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](C)C(=O)O	27890181	IBIVKJSACNCNGT-OUFMZXHOSA-N	521.551	3.052	0	1	KGAF	
COc1cccc(-n2c(=O)n(CC[C@@H](N)c3ccccc3Cl)c(=O)n(Cc3c(F)cccc3F)c2=O)c1	28112919	XQZJMVTZEMKIHB-HSZRJFAPSA-N	528.943	3.240	0	1	KGAF	
CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2nc(C)cs2)cc1	49867445	RAWKRQUFGGLXQI-ILWGZMRPSA-N	562.714	3.184	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5O[C@H](CO)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1	72172058	WMXBNZVASOGQRZ-AALNQNCSSA-N	577.586	3.246	0	1	KGAF	
CNC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21	82182025	JKMZMBHGJSFEFG-RUZDIDTESA-N	522.646	3.499	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O	82236117	DDFSXBBWLUZFQX-MPYJOUPCSA-N	530.669	3.174	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1CCc1ccccc1	85511587	ARFHEPSANFRZME-YAVPQMRFSA-N	616.663	3.331	0	1	KGAF	biogenic,in-vitro
COC(=O)[C@@H](NC(=S)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(C)C	95606114	ODVBQDZMRBBNQS-DUNHVNQZSA-N	783.005	3.115	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=S)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(C)C	95614653	RCDHVCFWRNEHGK-DUNHVNQZSA-N	783.005	3.115	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C	95680629	QRICJNQKSXKMBF-GUXCAODWSA-N	564.652	3.453	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95835495	YDROTQNFRPJPRD-CUAXAMRHSA-N	552.628	3.077	0	1	KGAF	
CC(=O)N[C@H](CCCCN1C(=O)C(O)=C(C(=O)NCc2ccc(Cl)c(Cl)c2)[C@@H]1c1cccc2c1OCO2)C(=O)O	96142731	XCWNCCVKPZLNPG-KNQAVFIVSA-N	592.432	3.494	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H]1CCC[C@@H]1C(N)=O)[C@H](C)CC	96300174	SGDAUSXMFBMTLE-FQIXIANDSA-N	735.883	3.117	0	1	KGAF	
CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CCc1ccccc1)CCS(=O)(=O)c1ccccc1	98208717	IHIAYQGDASIWGA-AOYPEHQESA-N	529.703	3.425	0	1	KGAF	in-vitro
N#CCC1(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc(C#N)ccc3C#N)CC2)C1	118795194	CJLKPPIUSIMZOS-UHFFFAOYSA-N	540.591	3.271	0	1	KGAF	
CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccncc3)CC4)c(Cl)cn2)CC1	136260511	VOBTVKGNQQUXCH-UHFFFAOYSA-N	543.031	3.184	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cc(N3CCOCC3)cc(Cl)c2F)c2ccccc21	148498148	IYEKUTCRMBBZTI-ZHRRBRCNSA-N	560.989	3.458	0	1	KGAF	
CC[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](C)CO2)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621680	YUYQADIFZGIXEP-ONKDOBCGSA-N	738.956	3.170	0	1	KGAF	
O=C(c1ccc(C(F)(F)F)cc1)C1CCN(CC(=O)N(Cc2nc(=O)c3c([nH]2)CCOC3)CC(F)F)CC1	205721253	XYPZDGAOLUTGCF-UHFFFAOYSA-N	542.505	3.050	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C)CC)Oc2ccc(cc2)/C=C\NC1=O	238765140	VNEXXKFUERBRNG-CXDFLRLVSA-N	631.818	3.370	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(CO)C(=CC[C@@H]7[C@@H]6CC[C@]6(C)[C@@H]8[C@H]9CO[C@]8(C)O[C@@]76O9)C5)C[C@H]4OC)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O	255265505	SNUBIVZKYHOLNM-STVFYNEVSA-N	955.145	3.472	0	1	KGAF	
C/C(=C\CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[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)CO	255281777	XSONSGUVDULAHN-NROZYNGQSA-N	638.883	3.297	0	1	KGAF	
Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cccc4[nH]ncc34)CC2)cn1	299824088	AOGZFWXHJBGCMF-UHFFFAOYSA-N	601.533	3.425	0	1	KGAF	
CC(=O)Nc1ccn(Cc2cn(C[C@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)c(=O)n1	299838163	LSJRDYHSICKYOS-KZQOYIJHSA-N	638.618	3.307	0	1	KGAF	
COc1cc2cnc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cc2cc1OC	299866611	PDQAKNFWMDCGQC-MVEZPGGSSA-N	557.647	3.320	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(CS(N)(=O)=O)cc5)nc4c3)cc2)CC1	586929960	KCIZIMGQRMMMRS-UHFFFAOYSA-N	518.643	3.018	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCC[C@@H]2c2ccc(Cl)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283834	CIBOFMWHQYAWNF-AWYMEXBKSA-N	611.043	3.256	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCOc4c2ccc(Cl)c4Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288684	AEOLSZHCNIFJRU-WOUWRLFCSA-N	647.460	3.271	0	1	KGAF	
CCOC(=O)/C=C/c1cc([C@@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C	587299438	TYJLFXQDEDJBPL-LBQNRYIDSA-N	713.736	3.063	0	1	KGAF	
Nc1c([C@]2(c3c[nH]c4ccccc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cnn1-c1ccccc1	587299714	SNKRBSZFJHHAJG-YXLOZYTJSA-N	718.719	3.089	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(OCc2ccccc2)c1OC	587309028	WJDRLPGWWUDZLQ-COBYIGCBSA-N	688.682	3.233	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC2(CCC(Cc4ccccc4)CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312352	NMDWAAVSEDXXOZ-GCMRGZBNSA-N	604.652	3.068	0	1	KGAF	
CC1(C)CCc2c(sc(N)c2[C@]2(c3ccncc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1	587317226	AJFJSABZVKMQBU-DCBIAZORSA-N	702.782	3.393	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1nc2ccccc2n1C1CC1	961790285	UMEDZJLYYRUWKT-MYKRZTLLSA-N	537.620	3.152	0	1	KGAF	
CCCCC[C@H](O)C[C@]1(CCc2ccc(O)c(OC)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963214142	KBUPAZRJKZHADR-PXNBVRNISA-N	510.635	3.041	0	1	KGAF	
Cc1oc2c([C@H]3CCN(C)C[C@H]3O)c(O)cc(O)c2c(=O)c1[C@H](O)c1ccc(F)c(Br)c1	1772576767	RGYCCJJZERABJW-LKNMKHRSSA-N	508.340	3.276	0	1	KGAF	
CCC[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H]([C@H](C)CC)C(=O)N1C	1772585515	RUNHUQPXJOCWIE-WXVZLDJUSA-N	550.744	3.487	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@@H](C)CCCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1	1857622424	AKYUFOZFLOQQQL-UHLRVGQTSA-N	620.832	3.497	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2C=CCNC(=O)[C@H](COCc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1857627870	URIXCBCRZFPIHL-KMDNEMHUSA-N	576.738	3.343	0	1	KGAF	
CN[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C	1857641428	QRONNCIFUMYOFF-LJWNLINESA-N	573.823	3.038	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O	2356327907	LFSLYDFQJRLEHP-SYJCBOMESA-N	672.871	3.481	0	1	KGAF	
CC(C)=CCC[C@](C)(OC[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)[C@@H]3[C@@H](O)C[C@@]12C	2356515907	FSQHHEGNMRZTBQ-PSCXJZTASA-N	652.910	3.338	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)C(=CC(=O)OC)C[C@@H](C)[C@@H]1C)OCO3	2356756989	JXMLIDFLHAGBOD-IUUWMSCGSA-N	516.543	3.193	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356766902	HEDGVSAVGIUCLH-CARWCJHQSA-N	806.987	3.031	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CC[C@@H](O)C(C)C)C[C@H](O)[C@@H]12	2356785634	ALKPRKLBADEUHM-GFHJKATDSA-N	582.819	3.498	0	1	KGAF	
CNC[C@@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2CC3=CC=NC3=C2c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356853761	RIZFPMLUMUGCPK-YYEKLSRMSA-N	753.761	3.067	0	1	KGAF	
C[C@H](CCC(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356865407	WKNSSWRPDRZCAQ-FBYSVWOGSA-N	520.711	3.228	0	1	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)(C)C)O[C@@H]2C	203457041	NHLCLHPBOAUAEQ-ZBPTUEFWSA-N	627.779	3.490	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(N)=O)ccc1O2	768077	DEFOATCSMIVONE-ZCYQVOJMSA-N	520.630	3.381	0	1	KGAF	
C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccccc2)C1=O	26570025	GCCUZOJMHMCLLZ-NPHRAETBSA-N	660.816	3.483	0	1	KGAF	
CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@@H](C3CC3)CN2)CC1	28477942	ILQVWGCJKKHEAK-FCEKVYKBSA-N	583.793	3.297	0	1	KGAF	
O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(c2ccccc2)CC1	29561566	IMAKZHAGGMJOHU-UHFFFAOYSA-N	530.629	3.404	0	1	KGAF	
C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@H](Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1	34717962	BXSDRFZOPSIGSI-IFDYJGHISA-N	722.761	3.313	0	1	KGAF	
CC(C)[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1	45356246	BDQXBSNRBLBQLN-PKTZIBPZSA-N	506.607	3.378	0	1	KGAF	
c1ccc2c(CC(CN3CCCNCCCNCCC3)CN3CCCNCCCNCCC3)cccc2c1	73258545	FOFHNYPEDBMDFQ-UHFFFAOYSA-N	522.826	3.329	0	1	KGAF	
COc1ccc(CCN(C)c2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3ccccc3F)n2)cc1OC	82160043	JFPZUAZOEMLAKR-UHFFFAOYSA-N	521.593	3.283	0	1	KGAF	
CC(C)C[C@@H](C(=O)N[C@H](CC1CCCCC1)C(N)=O)N1CC[C@@]2(CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN)C1=O	95541720	XDMNKYOSEMCCNJ-JARCDCFWSA-N	786.031	3.129	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	95606822	NUCHWCYHUPYULI-MYEQKGDPSA-N	786.971	3.264	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1	95709509	ZITXSJDCJMRQIF-LPMFXHHGSA-N	509.376	3.367	0	1	KGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95731185	YZGVRROAGSWMNC-PMAPCBKXSA-N	507.628	3.313	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CC1)O2	95772825	RRKRQZMEMKUNGW-KCYKTTMJSA-N	513.639	3.426	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccccn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	103279423	OMYQEFRTMKFRKW-VZYCYIEDSA-N	505.479	3.366	0	1	KGAF	
C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1)c1ccccc1	104332215	JEPVOSIJQBCPEB-KEPSJGTLSA-N	570.690	3.409	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](C)C(=O)N2	104337061	KJOIHBLBLCBFBP-KERYWQKISA-N	580.726	3.306	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104348389	UDVOLEUKPPPKKO-RRPNLBNLSA-N	593.725	3.082	0	1	KGAF	
O=C1OC[C@@H](c2ccccc2N2CCNCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1	116189926	RAHIXUIEMWVASX-QHCPKHFHSA-N	525.548	3.428	0	1	KGAF	
O=C1CC[C@@H](N2Cc3c(OCc4ccc(CN5CCN(c6ccccc6)CC5)cc4)cccc3C2=O)C(=O)N1	118437687	JPKXBLGZLCXVCV-HHHXNRCGSA-N	524.621	3.349	0	1	KGAF	
CC(C)n1nnc2cc(C(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6c5CCCC6)ccc4F)CC3)ccc21	147288677	YPDQUZRMGBDTKI-UHFFFAOYSA-N	557.630	3.302	0	1	KGAF	
COC[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cc1cn(C(N)=O)c2ccccc12)c1cccc(Cl)c1F	148408671	KINAOSBOCWUKFJ-GYHJHTCASA-N	512.969	3.396	0	1	KGAF	
CC(C)CCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)O)C(C)C	169320174	OZQSEAMBXYNTDT-OAKHNGAUSA-N	865.130	3.331	0	1	KGAF	
COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)N)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	198308357	QJVWEELRAXACME-AODBJJFDSA-N	683.887	3.020	0	1	KGAF	
Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCNCC1	209690320	BUKXJVVSDHOFIS-UHFFFAOYSA-N	515.528	3.132	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C[C@]2(C)[C@H](c3ccoc3)OC(=O)C[C@@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@]5(C)O[C@H]5C)[C@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@]14O2	299847697	BUVRFGBECZFCRL-CBLLSJGCSA-N	844.904	3.345	0	1	KGAF	
N#CCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	299887285	YOSFILZABXJRLN-SDHSZQHLSA-N	504.587	3.004	0	1	KGAF	
COC(=O)c1cc(Br)c2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc2c1	586957237	STYFJLBSRIDELP-UHFFFAOYSA-N	547.387	3.054	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4cc(Br)ccc4Oc4cc(O)cc(O)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287772	WMEVOVBBTLBYRC-NJKJOPCWSA-N	723.481	3.119	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4nc(-c5ccc(F)cc5)sc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295103	WPJNMPLZXWGUCI-VQWKECGXSA-N	663.676	3.390	0	1	KGAF	
O=C(O)c1cccc(-c2ccccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587322264	VXWLUXLUUBOCOR-XPIHEAMSSA-N	642.613	3.002	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1ccc(OCC(=O)OC(C)(C)C)cc1	961949278	IYRMSEJBMZPRLA-TWLDFKIOSA-N	587.673	3.188	0	1	KGAF	
COC(=O)C[C@H](C(=O)OC)[C@@]1(c2cn(-c3ccc(Cl)c(Cl)c3)nn2)NCCc2ccc(C(=O)N(C)C)cc21	962935129	YLHJKKGFHPIQIC-BCHFMIIMSA-N	560.438	3.018	0	1	KGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3cc(F)c(F)c(F)c3)(c3cnc4ccccc4c3)N2C(=O)[C@@H]2CCCN12	963213842	HYZYOVUJUBYAKP-BCQCSXDESA-N	503.484	3.425	0	1	KGAF	
CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C	1857627063	KNWLTQIEQCDNSD-VIJSPRBVSA-N	534.701	3.379	0	1	KGAF	
Cn1cnc(-c2cnc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)c1	1857761667	XBJKLAZNUXEFFR-UHFFFAOYSA-N	503.481	3.092	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O[C@@H]3OC[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@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	2356489658	FQQHBSIHBIECLU-RRRCZVQUSA-N	764.950	3.048	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@H](C)O)CC[C@@]43O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1O	2356491358	IPWUXBATRUGPLD-BHEDOWNRSA-N	638.839	3.463	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@H]5C=CC=C[C@@H]5[C@@H]4O2)C(C(=O)O)=C3C1	2356509708	YEJIVZORNMJEGV-PWRZLYJESA-N	606.808	3.423	0	1	KGAF	
CCC[C@@H]1OC(=O)[C@H](CC)[C@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)[C@H](C(=O)O)[C@@H](O)C=CC=CC=CC=CC=C[C@H]1C	2356697679	MBANWYVGKOASTB-JLQRJNRYSA-N	622.796	3.362	0	1	KGAF	
CO[P@H](=O)O[C@H]1[C@H]2O[C@H]([C@H](C)C(C)C)C[C@H](C)[C@H]2[C@@]2(C)CC[C@H]3[C@@H]([C@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]12	2356874063	YSBSYGBYDQZDLT-YYJJQUGDSA-N	638.757	3.473	0	1	KGAF	
CC/C=C/C(=O)N1C[C@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@H]1C(N)=O	13478856	PESOGPXMHFMZEG-SLGMMLTHSA-N	510.978	3.273	0	3	KGAF	
COc1ccc(CN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1	758411	XJXNSFQXKMUZPE-NSOVKSMOSA-N	576.694	3.347	0	1	KGAF	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Br)c2)[C@H]1C(=O)c1cc2ccccc2o1	1785569	ZSSBHGILLLWBMK-FCHUYYIVSA-N	511.372	3.479	0	1	KGAF	
Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	13559351	DNBTYFIUBIQCSS-CLJLJLNGSA-N	518.061	3.013	0	1	KGAF	
CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCCC(=O)N3CCOCC3)n2CCCO)ccn1	13586244	LIBAEMASHSHFFV-UHFFFAOYSA-N	527.622	3.433	0	1	KGAF	
COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(NCCO)c2c(=O)n1Cc1ccnc(C)c1	26394637	OMIZJEMTIASVFY-UHFFFAOYSA-N	534.569	3.032	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cc(=O)c(O)co1)C(=O)O	26726688	DSKJAUHTSACAIR-QVICYHPESA-N	632.670	3.007	0	1	KGAF	
O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1	34802113	IPLIEWKYFXHNMH-SLGZMBILSA-N	608.783	3.480	0	1	KGAF	
O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccc2c(c1)OCO2)N1CCC(CCF)CC1	36093437	LXFFDVVDVWUJRT-OUTSHDOLSA-N	598.697	3.444	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	42876345	SZBHQQIIGORYND-BOUXLOLZSA-N	543.093	3.051	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@H]4CC(c5ccc(Cl)c(Cl)c5)=NO4)CC3)c(F)c2)C(=O)O1	49784859	OYOHJIKDJGEOAD-MHECFPHRSA-N	578.428	3.436	0	1	KGAF	
COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCC1	58540998	ILCODGITBOXMED-UHFFFAOYSA-N	511.715	3.151	0	1	KGAF	
Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](c3ccccc3)C3CCN(S(=O)(=O)C4CC4)CC3)C[C@@H]2C1	64513520	OKWRNIKRTHZKHI-FULLSBAXSA-N	551.757	3.475	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)NCc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc3)cs2)c1	82081705	VEWIZPAKTDCOMT-NRFANRHFSA-N	508.600	3.156	0	1	KGAF	
CCCCC[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)[C@@H](C)CC	83923147	CRIAYTZRPXXKCY-LZISTOJFSA-N	534.606	3.090	0	1	KGAF	in-vitro
CO[C@H]1CC[C@@H](O)c2c1oc1c3c4c(c(O)c1c2=O)-c1c(cc2c(Cl)c(C)n(N)c(=O)c2c1O)C[C@H]4OCO3	83923986	UYHFQKIVQOXRMB-FRRDWIJNSA-N	554.939	3.340	0	1	KGAF	in-vitro
O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccn2)C1	84633330	ANDFVHKJKQGFLR-WIISGGPLSA-N	535.604	3.251	0	1	KGAF	
C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C(F)(F)F)cc3)cc2)CC1	95575418	LNONYODXMPJCHD-UHFFFAOYSA-N	509.550	3.133	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2	95681132	AXFWPVHCXUAJJS-MHPIHPPYSA-N	501.599	3.417	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95781968	ZMMDKPDQHKDHMZ-BNJCFXFUSA-N	649.763	3.105	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95818767	KBGZPWAPJDTCOK-CZBREUMFSA-N	570.687	3.303	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95834917	NIUDDBFIHGCLHP-NXMSCROESA-N	576.716	3.351	0	1	KGAF	
Cc1cccc([C@]2(O)CC[C@H](N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)n1	101506815	UVEBLCPJCTXJEQ-WATLYSKOSA-N	504.553	3.160	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	104454536	CESBLNRLWWVRKI-VIZCGCQYSA-N	622.738	3.414	0	1	KGAF	
C[C@H](CCC[C@H](CO)COS(=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]1C[C@H]3O	118936757	KAOLEMQCYWHOJQ-HYHRANBUSA-N	532.740	3.182	0	1	KGAF	endogenous,in-man
CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(COC[C@@H](O)CO)ccn4)C3)cc2OC)cc1	143636470	BEZUEVSUTKZIJJ-VWLOTQADSA-N	506.599	3.341	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)NC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)N(C)C(=O)c1ccccc1)C(C)C	162413952	VUIRIWVOQOHERQ-NCAIPCCISA-N	686.939	3.263	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	169289935	PFGHAYYAZWJCJS-PKDMTHPSSA-N	594.705	3.052	0	1	KGAF	
CN1C(=N)N(C)[C@]2(C1=O)c1[nH]c3cc(Br)ccc3c1C[C@@]1(NC(=N)NC1=O)[C@H]2c1c[nH]c2cc(Br)ccc12	238762270	OYDHIJZSLWXELA-BAEUJYSMSA-N	638.324	3.441	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](C)CC)N(C)C)Oc2ccc(cc2)/C=C\NC1=O	238775606	AOJOFALXLFIDNA-RYGOCREPSA-N	597.801	3.174	0	1	KGAF	
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C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CCNC(=O)OCc1ccccc1	299876654	GBWOQXMRGHIUNU-QGDZQMKYSA-N	539.673	3.284	0	1	KGAF	
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C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cccc(S(N)(=O)=O)c7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586911562	LRABVQSARPPARQ-LYIMMMJESA-N	647.835	3.115	0	1	KGAF	
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CC[C@H](C)[C@@H]1NC[C@H](C)Oc2ccccc2/C=C\CNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)[C@]2(CCOC2)NC1=O	1772607167	QRRCWLGGGQZIQF-CHYOOVCJSA-N	597.156	3.257	0	1	KGAF	
CO[C@@]12c3c(C)cc(O)c4c(=O)n([C@@H](CC(C)C)C(=O)O)cc(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O	1911579099	LPYZNRUFCNKPBN-FYYGKSKRSA-N	659.644	3.222	0	1	KGAF	
COC1=C(CO)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@@H]5N4[C@@H]3CC[C@]5(O)[C@@H]3C=CC[C@H](C)C3)[C@@H]2[C@@H]1CO	2356293495	NBARSXZEHHLLFC-BPQWTRCNSA-N	537.653	3.075	0	1	KGAF	
CN[C@@H]1CCC[C@H](OC[C@]2(O)C[C@@]34C(=C2C(=O)O)C[C@@H](CC[C@@H]3C)[C@@]42CN(C(=N)NC3CCCCC3)C=C[C@@H]2CNCCO)C1	2356366294	DPBGCOPKHFFXMN-SDCIVNLLSA-N	627.871	3.357	0	1	KGAF	
CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@@H](C)CC(=O)O	2356703060	JZGZPCJLZNDPKD-KDJHLRFKSA-N	616.833	3.267	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)Cc2cn(c3ccccc23)[C@@]23C[C@@H](NC1=O)C(=O)N1[C@H](Cc4ccccc4)C(=O)N(c4ccccc42)[C@@H]13	2356783696	LYSCUZOEWWYEAH-GVVVGCRUSA-N	849.005	3.046	0	1	KGAF	
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CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O)[C@H](CC(=O)O)CC1=CCNC(N)=C1	2356837949	LORZHRUXVRUJCW-HAWZLYSZSA-N	641.762	3.496	0	1	KGAF	
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CC(=O)N1CCC2(CC1)C[C@H](NCCc1ccccc1F)c1cc(C(=O)N3CCC(O)CC3)ccc1O2	788137	TXOKHVFFPFPKRW-SANMLTNESA-N	509.622	3.460	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	4333042	PMGRGWXJSMMCLB-IAPPQJPRSA-N	560.651	3.396	0	1	KGAF	
CCN(CC)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c(C)c1	8603794	LFHQEEQDYKCSHX-UHFFFAOYSA-N	500.621	3.326	0	1	KGAF	
COc1ccc(OC[C@@H](O)CN2CCN([C@@H](CNC(=O)c3ccc(OC)cc3)c3ccccc3)CC2)cc1	26165618	URQWJWPHOBMLGB-SVEHJYQDSA-N	519.642	3.232	0	1	KGAF	
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COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1nccn1	27208015	ARAMFRZTCCWJOB-UHFFFAOYSA-N	532.605	3.450	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C	28018477	XKRADDKFADKPPP-ZEQRLZLVSA-N	615.680	3.024	0	1	KGAF	
CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@H](C3CC3)CN2)CC1	28522123	ILQVWGCJKKHEAK-PKTNWEFCSA-N	583.793	3.297	0	1	KGAF	
N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)C[P@@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	28760441	KZGJMDFWRSCWQN-UPRLRBBYSA-N	637.674	3.444	0	1	KGAF	
CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccc2[nH]ccc2c1	44404201	GXUFCPYTJFQMEF-DEOSSOPVSA-N	532.498	3.260	0	1	KGAF	
Cc1ccc(CS(=O)(=O)N2CCN(C(=O)c3ccc(-c4nc5ccccc5c(=O)[nH]4)cc3)CC2)cc1	72114979	PGPOXQHEVHVCSE-UHFFFAOYSA-N	502.596	3.186	0	1	KGAF	
C[C@H]1O[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[C@H](O)[C@@H]1O	73141648	NQOMDNMTNVQXRR-DDSAFONSSA-N	504.664	3.485	0	1	KGAF	
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C[C@H]1CCCCO[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1	95848953	XSAPARVONWBHKR-KYALDGGBSA-N	625.810	3.174	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95852319	LNOVPNDSNHOZQV-BALWLHIASA-N	619.737	3.096	0	1	KGAF	
CCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1	96907663	KHSZDWVTGUGZHH-QFIPXVFZSA-N	588.662	3.455	0	1	KGAF	
CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)OC[C@@]4(C(=O)[C@H](OC(=O)c5ccccc5)[C@@H]5C[C@](C)(OC(C)=O)[C@@H]5[C@@H]34)[C@H](OC(C)=O)[C@@H]12	96909246	HVQVEQMVCYOICQ-ZYMRPALJSA-N	726.772	3.301	0	1	KGAF	
COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=S)Nc1nc[nH]n1)CC2	103300572	NETTUWZOMXRCHN-AWEZNQCLSA-N	517.995	3.494	0	1	KGAF	
CN(C)c1nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@@H]3C2)cc(C(F)(F)F)n1	116828025	BQDJUPOFYUFZEV-GJZGRUSLSA-N	501.488	3.366	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(C[C@@H]4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CC)c1=O	148709676	VBQOMSKGKLSHFB-HNNXBMFYSA-N	529.523	3.252	0	1	KGAF	
COc1cc(CN(C[C@@H]2C[C@H]2C(=O)O)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O	224871154	PUCOVLPZXCAODS-OFAXGOBFSA-N	522.598	3.442	0	1	KGAF	
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	238739512	UIFFUZWRFRDZJC-VVPLWGBKSA-N	548.633	3.480	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@]23O[C@](CC)(OC)O[C@H]2[C@]24O[C@]5(C)O[C@@]2(CC(=O)OC)[C@](C)([C@@H](OC(C)=O)c2ccoc2)C[C@@H](O)[C@]4(O5)[C@]2(C)[C@@H](CC(=O)OC)[C@@]1(C)C[C@]32O	255271455	UHYLXNDBODUIRM-QTZSMNFPSA-N	818.866	3.281	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cccc(OC(F)(F)F)c2[nH]1	587040780	QJXPNTZAKBPBCI-GGLFYADGSA-N	528.601	3.474	0	1	KGAF	
Cc1c(Br)ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12	587045813	RBONWUDHTHIYAN-HEWUYBSCSA-N	744.750	3.118	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)OCc1ccccc1	587226714	XNHFQAHUOLTJBD-HEVIKAOCSA-N	724.840	3.465	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@H](c2ccccc2)C1	587302124	UIXVFAOOPXARNN-PZRNNCGBSA-N	691.730	3.059	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@@H](c4ccccc4)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313234	UKCBXDHYNPTFJY-JMERLLONSA-N	624.642	3.327	0	1	KGAF	
O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	1857545594	IBZFGHOJRLEBHD-HXUWFJFHSA-N	519.023	3.006	0	1	KGAF	
CC[C@@]1(OC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	1857561748	BJBFJOHKGSZHFE-DXQCBLCSSA-N	935.030	3.070	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OC(C)=O)C[C@]3(C)C4=CC[C@]5(C)[C@@H]6[C@H](O)C[C@@H](C(C)C)[C@@]6(COC(C)=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@H]3C2(C)C)[C@@H](O)[C@H](O)[C@H]1O	2356346240	MIOBGTKJTCKTTC-MZGXQTQXSA-N	778.977	3.446	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@H](O)C[C@@]65C)C3(C)C)[C@@H]2O)[C@H]1O	2356478934	YGWYQVBEZHDKGO-HQYSVXPISA-N	807.031	3.375	0	1	KGAF	
C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@H]3C[C@](C)(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@]3(C(=O)O)CC[C@]21C	2356618936	OZBCNHSINXPGIA-DUIHPDBUSA-N	650.850	3.003	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5C[C@@](C)(C(=O)OC)CC(=O)[C@]5(C)CC[C@@]34C)[C@@]2(C)CO)[C@@H](O)[C@H](O)[C@H]1O	2356639976	KNORILYRRNCUIK-BUJMBDSLSA-N	690.871	3.478	0	1	KGAF	
C[C@H](C[C@@H]1NC(=O)[C@@H]2C[C@]3([C@]45C[C@@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@H]3N2C1=O)C(F)(F)F	2356663609	OKYNNBXIOLOLKU-FJEWASGPSA-N	684.719	3.395	0	1	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4cccc(N(C)C)c4)cc3)[C@@H](CC(C)C)C2=O)nn1	95605093	BHBFAEMCEJASEP-LJAQVGFWSA-N	598.770	3.221	0	3	KGAF	
CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2	199205396	VMBIZRYNECHIQN-NGOKVRLYSA-N	523.586	3.213	0	3	KGAF	
O=C(Nc1ccc(C(=O)O)cc1)OCc1cn(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2C(F)(F)F)cn1	3922786	AEFZZVQZPBFFPN-UHFFFAOYSA-N	517.376	3.273	0	1	KGAF	
CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@@H]2C(=O)NCCN2CCOCC2)cc1	4039185	ZLEUHNVIBMIMQK-FYYLOGMGSA-N	519.415	3.194	0	1	KGAF	
Cc1c(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12	4574852	PLZWHFHOMGHXPE-UHFFFAOYSA-N	604.655	3.370	0	1	KGAF	
O=C(NN1C(=O)c2ccccc2C1=O)c1ccccc1Nc1ccccc1C(=O)NN1C(=O)c2ccccc2C1=O	5582452	LDPATRVCROBMIJ-UHFFFAOYSA-N	545.511	3.312	0	1	KGAF	
COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)O1)Oc1cccc(Br)c1	26574188	SYZGVFWEOUDKTI-MKWVTUCUSA-N	555.326	3.203	0	1	KGAF	
CCOC(=O)COc1cc(OCC(=O)OCC)c2c(=O)c(OCC(=O)OCC)c(-c3ccc(OCC(=O)OCC)c(OCC(=O)OCC)c3)oc2c1	28218057	RRAZFIFDUUJXOO-UHFFFAOYSA-N	732.688	3.170	0	1	KGAF	
COc1cc2c(N3CCN(C(=S)NCc4ccncc4)CC3)ncnc2cc1OCCCN1CCCCC1	28374935	AZWMTFYZTWXQRL-UHFFFAOYSA-N	535.718	3.485	0	1	KGAF	
COc1ccc(/C=C2\CS(=O)(=O)C[C@H]3C2=NN(CCCN2CCN(C)CC2)[C@@H]3c2ccc(OC)cc2)cc1	29312208	MLDGDOXCZGCODT-XLMYLCDGSA-N	538.714	3.182	0	1	KGAF	
COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12	36774684	UQUFRFSCUYVXBM-VTVOJNOMSA-N	655.796	3.263	0	1	KGAF	
COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2	40874316	WHVFDYQCAMPLMS-UHFFFAOYSA-N	518.553	3.142	0	1	KGAF	
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	43510458	AMUBZPULDIMIKH-QCEOOSMVSA-N	520.707	3.120	0	1	KGAF	
CO[C@H]1O[C@H](COc2cccc3c2CCCC3)[C@@H](O)[C@H](O)[C@H]1Oc1ccc2c(c1)-c1ccccc1S2(=O)=O	49780308	DWYCZVLCHGGEHX-GYDNBQAISA-N	538.618	3.298	0	1	KGAF	
COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2oc3cc(OC)ccc3c(=O)c2C)cc1	71332502	IZMRFMWYLRWWES-VWLOTQADSA-N	542.588	3.388	0	1	KGAF	
CC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(=O)(=O)C(F)(F)F)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1	82139803	UYKYUPJVTLDNOT-IBGZPJMESA-N	667.586	3.100	0	1	KGAF	
COc1ccc(CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	95542058	AJVLLGWDFJYUDZ-BQYLNSIHSA-N	855.990	3.189	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)Cc1ccncc1	95836065	FNAAMGRZYPAMNF-CUVVAGTFSA-N	556.660	3.374	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@@H]21	95891813	MZLAOYNCCFHIEG-QILLFSRXSA-N	511.522	3.450	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C)C(=O)N2	104337065	KJOIHBLBLCBFBP-SYZUXVNWSA-N	580.726	3.306	0	1	KGAF	
COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)c1	104399605	VNYLGCJWDZMASX-GDLZYMKVSA-N	606.764	3.443	0	1	KGAF	
CCc1ccc([C@@H]2O[C@H](COC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2	148926361	FMSDVNWYMFZBOI-RTJMFUJLSA-N	516.587	3.085	0	1	KGAF	
CCc1cc2c(nc1NC(=O)c1ccccc1)c(OCC(F)(F)F)c(C(=O)NC1CCN(C(=O)CO)CC1)n2C	150217329	YCCJEFOXLCFEHU-UHFFFAOYSA-N	561.561	3.042	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C(F)(F)F)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O	150602380	KNJLVFQFLFQKTC-JCQOMCGDSA-N	741.786	3.363	0	1	KGAF	
Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(-c3ccccc3OCCN3CCOCC3)c(=O)c12	164992229	VWRVDFBMQPMAJD-UHFFFAOYSA-N	637.482	3.385	0	1	KGAF	
N=c1ccn2c(n1)O[C@@H]1[C@H](OC(=O)CCCCCN3C(=O)c4ccccc4C3=O)[C@@H](COC(=O)CCCCCN3C(=O)c4ccccc4C3=O)O[C@H]12	169335391	VQLZFJOZOYMGKE-QUPCOCNRSA-N	711.728	3.189	0	1	KGAF	
COc1cc(O)c2c(c1)O[C@@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)c3c(nc4n(c3=O)CCC4)[C@@]21O	238732063	HAZNVZZZKLUVIF-CPESWEKQSA-N	526.545	3.287	0	1	KGAF	
COc1c([C@]23CCN(C)[C@@]4(CCC(=O)N4c4c(O)cccc42)C3=O)cc2c(c1OC)N[C@@H]1CC[C@@]34C=CCN5CC[C@@]21[C@]53OC(=O)C4	238735297	JASXJJXEHOULEE-CBTWPRLJSA-N	638.721	3.168	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)CC[C@@H](O)C(C)(C)O	255245840	NJIQQXHLXWPSBN-JPENAETCSA-N	738.956	3.242	0	1	KGAF	
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](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	255272383	UXWMRHWGZQOESZ-CKHZVPKISA-N	822.046	3.026	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3O	473136435	RKQBXPZSTLHXPR-XFOFPURASA-N	636.694	3.400	0	1	KGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1	586943669	DLNPCRKPSBDHNP-UHFFFAOYSA-N	556.048	3.233	0	1	KGAF	
Cc1ccc([C@@]2(c3oc4ccccc4c3N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587299623	XMLPRZNZXXLIMN-NPEPVRPVSA-N	667.667	3.477	0	1	KGAF	
CC(C)CCOc1cccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587306556	GHQYERHSIJFRLG-NSBDNBHFSA-N	608.640	3.062	0	1	KGAF	
CC(C)CCOc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587307596	KFDWDOBOOYQDKR-NSBDNBHFSA-N	608.640	3.062	0	1	KGAF	
O=Cc1ccc(OCCCOc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587308482	OLKZXZDDMVNFFA-VVUPHFFYSA-N	700.693	3.298	0	1	KGAF	
CC(C)[C@@]1(CSc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314213	KJNVHJUOWJHMQA-JQEKMVKZSA-N	610.681	3.083	0	1	KGAF	
COc1ccc([C@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1Cn1cc(C)cn1	962044177	MENVTURXMOESJW-QMOZSOIISA-N	581.673	3.029	0	1	KGAF	
COc1ccc2c(c1OC)[C@]1(CC[C@@]3(O)[C@H]4C(=O)c5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]1O6)N(C)[C@@H](C)C2	962572722	QGMPEOJRPMXMPM-PZPUJLPYSA-N	546.664	3.386	0	1	KGAF	
CCOC(=O)CSc1nnc2c3ccccc3n(C[C@@]3(C)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c2n1	963511075	SVVTWGHRVKYTED-HFJWLAOPSA-N	521.599	3.163	0	1	KGAF	
C[C@@]1(c2c(F)cccc2-n2cccn2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963730421	MOVIOLKPQUSSOF-NDIVSWGXSA-N	514.557	3.307	0	1	KGAF	
O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2ncn(CC(F)(F)F)n2)CC1	1772594358	XHKFAGUYZWCZRZ-BFLUCZKCSA-N	542.606	3.195	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)C2(CCCC2)N(C)C1=O	1772600894	QANASCKUTHFPIC-VWTRFGGISA-N	604.748	3.410	0	1	KGAF	
COc1cc([C@H](CC(=O)O)c2ccc(C)c(CN3CCOc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12	1857563786	RTGHTXKISWZXKJ-OAQYLSRUSA-N	536.610	3.475	0	1	KGAF	
CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)O[C@@H](C(=O)NCCc1ccccc1)c1no[n+]([O-])c1C)O2	1857634384	SVPMFEXNECJKKQ-UHSQPCAPSA-N	551.596	3.194	0	1	KGAF	
CN1CCN(c2nc(NCc3nc4ccc(F)c(F)c4[nH]3)c3ncn(-c4ccc(Cl)nc4)c3n2)CC1	1857646951	QZRFXTHPNSJJRZ-UHFFFAOYSA-N	510.940	3.382	0	1	KGAF	
CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	2356413409	BHSVDQVFIJKLMO-WQEVEUAJSA-N	784.860	3.081	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)C[C@H]3NC[C@@]5(C[C@@H]6CC(=O)N[C@@H]6[C@H](CCCN)c6cnc[nH]6)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@](C)(CO)[C@H]3[C@@]45C3CCCCC3)[C@H]2C1	2356524146	SDFIYBUDTBIFFI-QILRNLFMSA-N	966.271	3.492	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O	2356540726	IQWOZPMCQYCQOS-GBPFXNKFSA-N	661.844	3.379	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(=O)c3cccnc3)[C@@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@]1(OC3(C)C)[C@@](C)(O)C[C@@H](OC(=O)c1cccnc1)[C@H]2OC(=O)c1ccccc1	2356552588	VVKMSBJVPBLQCZ-FQXJIIBDSA-N	774.776	3.198	0	1	KGAF	
CC(C)CC(=O)c1c(O)cc(O)c(C[C@]23OC[C@H](O)[C@@H]2c2c(O)cc(O)c(C(=O)CC(C)C)c2O3)c1O	2356589492	ZTVUGOZNKOVPKI-NFCJYOSASA-N	516.543	3.478	0	1	KGAF	
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(N)c2O)C(=O)OC[C@@H]1OC(=O)[C@@H](C)CC	2356789363	DEPMESWDIOZTPD-ZCZMFWIKSA-N	506.596	3.106	0	1	KGAF	
CC=C(C)C(=O)OC(C)(C)[C@@]1(CC2=C(CC(=O)N3CCC3)CNC(N)=C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1	2356835927	KVNMMKXYCBYKKL-MGBGTMOVSA-N	591.705	3.392	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O	66124240	RNGBIRVCMGFLJR-XFRCNKCBSA-N	542.673	3.246	0	3	KGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4528266	BVWVSHWZTVODMW-FTJBHMTQSA-N	525.646	3.422	0	1	KGAF	
CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1	14879963	UXIGZRQVLGFTOU-PUNKFERVSA-N	630.852	3.096	0	1	KGAF	world
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)CCCc1ccccc1	26178898	DBBCFZVPXKTOEJ-MPFGFTFXSA-N	527.665	3.357	0	1	KGAF	
CC(C)C(=O)Nc1[nH]nc(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br	28711984	UMSSABXHWQYCTG-HXUWFJFHSA-N	509.364	3.312	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NCc1cccs1	49592868	XHJKCFKNHZQLKU-CVSNDOPFSA-N	673.877	3.291	0	1	KGAF	
CC(C)Oc1ccccc1N1CCN(C2CCC(NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1	52996655	UHPXZGGJCMUMGZ-UHFFFAOYSA-N	535.732	3.289	0	1	KGAF	
C[C@@H](CC(=O)C[C@](C)(O)C1=CC(=O)[C@@]2(C)[C@]34O[C@H]3C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)C4=CC(=O)[C@]12C)C(=O)O	85690940	RGIUMOMRONDUDR-PSJCQMAFSA-N	528.642	3.183	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95608402	GDWNAJGFHLZQOE-RJGCLFAHSA-N	812.018	3.091	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1	95611152	MULWYLFLHDMZRF-TZUSQAQDSA-N	761.965	3.208	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95754201	OSOZDPAMGFFICY-FYQCMVGJSA-N	617.746	3.037	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4cnccn4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95845879	YYKVEMQVZHUPPE-RRQZXNHTSA-N	562.627	3.122	0	1	KGAF	
O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2	95901846	ZUSAVEKAEPAMKG-HUPNWNGMSA-N	513.594	3.232	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C	104338657	RRXDLSXIYPWQLS-RPWUZVMVSA-N	546.709	3.300	0	1	KGAF	
CS(=O)(=O)CC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCC(F)(F)CC1	117296694	ACKNQGKFPUVJNF-NUNAXRQHSA-N	525.662	3.195	0	1	KGAF	
CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@@H](N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)Nc2ccccn2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O	169328678	QFJHDGJIAMOXGL-ZRBYAJERSA-N	857.018	3.363	0	1	KGAF	
O=C1NCCOC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1	169332698	CHFYSNYKNVURIG-LNFMAALXSA-N	510.606	3.411	0	1	KGAF	
CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12	169449211	NQXSBCTYTMQGGJ-WNGLXCJBSA-N	689.854	3.466	0	1	KGAF	
CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)NC(=O)c1ccccc1C[C@@H](C)NC(=O)[C@H](CC(=O)O)NC	195807825	DLOJBPLQFCFYKX-QQYYTUMTSA-N	991.134	3.437	0	1	KGAF	in-vitro
CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@H](C)CC	253643387	CLNVJQAYQULTSY-YUQCVWRMSA-N	529.719	3.302	0	1	KGAF	
C/C=C(\C)[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C	255221846	JUJXAYASADIXIM-LUKZKERZSA-N	826.045	3.238	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[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)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	255246733	NLYJNCWERZQBCY-WBFDRMPXSA-N	823.030	3.453	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1[C@H](Oc2c(C(C)C)ccc(C)c2O)O[C@H](C)[C@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC(=O)/C(C)=C\C)[C@H](O)[C@H]1O	255263157	RQUPIDWROZESMI-JNNYWCMUSA-N	664.745	3.487	0	1	KGAF	
CCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(O)nc2=O)O1)Oc1ccccc1	299810453	YDQBBEVGBOZATK-IXZSIMJUSA-N	507.480	3.236	0	1	KGAF	
C[C@H](CCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	299849495	AMLDXIVVIASJFY-XLDLQASLSA-N	505.696	3.440	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	299874426	BJLSKGCKIHXSHE-NNFJYWIMSA-N	589.689	3.218	0	1	KGAF	
CNS(=O)(=O)c1ccc(CCc2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)cc1	586947135	UMHJUKICGDZLGT-UHFFFAOYSA-N	500.602	3.066	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4nc(Cl)c[nH]c-4n3)c2)cc1	586953501	OMRIURRPRJRGSN-HJWRWDBZSA-N	570.031	3.256	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(=O)n(Cc4ccc(Cl)c(Cl)c4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287556	XXZORRJCUUJJPQ-LMWQPGMKSA-N	698.508	3.154	0	1	KGAF	
Cc1ccc(-c2csc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)n2)cc1	587319078	KWQVKCUGEDURPW-LUPWXANFSA-N	619.648	3.069	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(-c4ccccc4)cs2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587319354	VLNRGBMPSIWNHL-BQLNHVHYSA-N	604.633	3.366	0	1	KGAF	
CCCCc1ccc(-n2c(ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c(Br)c1	587937328	PWXHQYUIKMSAEC-UHFFFAOYSA-N	504.337	3.468	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)c1cnc2ccccc2c1	961946032	AUVFNKSOPLKBOB-WAKHXKBOSA-N	522.605	3.190	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1[C@@H](CNC(=O)OC(C)(C)C)Cc1ccccn1	962046433	QXZLALRFKUEXKF-QVDUQQMDSA-N	615.731	3.198	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1ccc(F)cc1)[C@H]1CC[C@@H](C(=O)O)C1	962048835	YXLQOUMKPZBOAR-OZPRHRMXSA-N	587.648	3.262	0	1	KGAF	
COC(=O)C[C@H]1[C@@]2(C)C[C@]34O[C@]5(C)O[C@@]6(CC[C@@]7(C)[C@H](c8ccoc8)OC(=O)C[C@H]7[C@@]6(O5)[C@@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H]2OC(C)=O)[C@@]14C	1772617173	YPMCZGZXAYJNQF-PCYUIWMVSA-N	686.707	3.439	0	1	KGAF	
CN(C)c1ccc(C(=O)N2CCc3sc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cc3C2)cc1	1857575929	NIBDPXQBVXGVJT-VWLOTQADSA-N	518.683	3.162	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)C=C[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(=O)c2ccccc2)[C@@H]1OC(=O)C(C)C	1857760555	VPTQWHSHKOMXMY-SLWPEQETSA-N	802.867	3.317	0	1	KGAF	
C[C@@H]1O[C@H](OC(=O)[C@]23CCC(C)(C)[C@H](O)[C@@H]2C2=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]2(C)CC3)[C@H](O)[C@H](O)[C@@H]1O	2356390981	NYDXNTGDGHLJKP-YFSYPLKPSA-N	634.851	3.461	0	1	KGAF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(COC(C)=O)[C@]3(O)[C@H](OC(C)=O)C[C@@]21C)C(C)C	2356508818	RGONEPAIIXLDCY-ZTKSFPTKSA-N	592.770	3.057	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@]1(C(=O)O)C=C1C[C@H](CO)CC[C@@]12C1(c2ccccc2O)CCCCC1	2356686845	UYZOMBOQLQJCJX-WIWWYZACSA-N	895.959	3.204	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356730047	BWYZQULZQRITFO-NRQMHRBESA-N	631.818	3.370	0	1	KGAF	
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)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1	2356773313	WNRDHIDWADTLIO-CWEARWCOSA-N	634.851	3.463	0	1	KGAF	
O=C(O)C[C@H](NC(=O)CNC(=O)c1cnc(NC(=O)NCc2ccccc2)o1)c1cc(Cl)cc(Cl)c1	3994258	IHJDDZUSFQGHNY-KRWDZBQOSA-N	534.356	3.365	0	1	KGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCN1CCOCC1	4152021	ZCXYLPXOGXWGKA-ILBGXUMGSA-N	562.461	3.405	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	26177517	BWEGTAQVOZUNIS-IVSKGHNCSA-N	674.839	3.127	0	1	KGAF	
CCCc1cc(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC(=O)c3ccc(C)[nH]3)[C@H]2O)c(C)c2oc(=O)c(C(=O)O)cc12	26740999	ZALQTCORZJTHJS-QOTYLPIXSA-N	529.542	3.114	0	1	KGAF	
COC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)COC(=O)c1c(Cl)ccc(OCCN2CCOCC2)c1Cl	27311429	ZZLXKKFYVCDITC-RCXJIHSJSA-N	723.651	3.433	0	1	KGAF	
O[C@](CN1CCN(Cc2ccc(Br)cc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F	28572453	KTDVEKWXZHUKQP-JOCHJYFZSA-N	510.358	3.164	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@@H](O)CN2CCC(N3C(=O)NCc4ccccc43)CC2)C1	34804778	AFUFPTUEAKAICH-DEOSSOPVSA-N	643.608	3.185	0	1	KGAF	
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	39560159	AMUBZPULDIMIKH-GIVNISNRSA-N	520.707	3.120	0	1	KGAF	
CCOc1ccccc1N1CCN(CCn2ncc(N3CCN(C[C@@H]4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1	42807148	LZPQJCWXAINCGC-XMMPIXPASA-N	595.144	3.080	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@H]3OCC[C@H]23)cc1	43989757	SMRBDAAALPUZDJ-UDLFFNGBSA-N	546.686	3.102	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H]1NC(=O)[C@H]2C3CCC(CC3)N2C1=O	49637736	UVQRCXCXWPXVHU-WAESJPHZSA-N	688.829	3.239	0	1	KGAF	
CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=N[C@@H]2N=C1NC(=O)OCCN1CCNCC1	49678379	OEIFFQPPBJFHDE-MUUNZHRXSA-N	539.644	3.013	0	1	KGAF	
O=C(CN1C(=O)[C@@H](COC(=O)Nc2c(F)cc(F)cc2Br)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)O[C@H]1O	49817651	ZNIBOVSUXPFXAG-BALWLHIASA-N	657.424	3.279	0	1	KGAF	
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H]1CNCC1=O	49867631	MQLKENHMUCXRBD-VWPQPMDRSA-N	543.583	3.114	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3[nH]2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	49871999	GOVFYIPWKUFSHK-KYBMZIDPSA-N	652.840	3.348	0	1	KGAF	
C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)C1	82181551	QMYRWKWZINECMT-QIVZVEOFSA-N	641.547	3.320	0	1	KGAF	
Cc1cc(C)cc(C2=C3N=CC=C3C=[N+]2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@H]2O)c1	85493925	FVDLWICRIWEAJX-SOGAMQSRSA-O	709.684	3.403	0	1	KGAF	biogenic,in-vitro
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1	95609627	ULHWJFTZJZSPCG-PJRHAEEISA-N	762.953	3.097	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95824697	YDROTQNFRPJPRD-UYPAYLBCSA-N	552.628	3.077	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95859628	PKTRFCGFRBZOLH-RNHFSVANSA-N	546.690	3.066	0	1	KGAF	
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	100779148	ZIKZPLSIAVHITA-ALJAUHQQSA-N	532.586	3.210	0	1	KGAF	endogenous,in-man
CN1CCN(C(=O)[C@]2(C)CO[C@@H](c3nc(-c4ccc(F)cc4)c(-c4ccnc(NCC5CC5)n4)[nH]3)OC2)CC1	100820814	LHVMOVISOAUTPX-XBMBGIQASA-N	535.624	3.320	0	1	KGAF	
CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12)C(C)C	103757145	CYNVLFGDEQQUPE-YPMWMNAPSA-N	546.580	3.196	0	1	KGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(Br)c(OCC(=O)O)c3)CC2)cc1	115249995	BBJFHAALTDEVGR-UHFFFAOYSA-N	513.410	3.211	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1	136103561	SJQRDMUOSJYDSZ-PUHTZBNZSA-N	620.563	3.324	0	1	KGAF	
CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)OC)C(C)C)C(C)C	169718403	GIAFMJHKTOLTOT-MVDQGLJXSA-N	753.938	3.155	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1	205903238	HOQHLSXELYFJKC-UHFFFAOYSA-N	511.586	3.409	0	1	KGAF	
O=C(O)[C@H]1CCc2nc(NC(=O)[C@H](OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2C1	220907779	ZQJYEMRBJZEGPK-YCRPNKLZSA-N	520.629	3.144	0	1	KGAF	
CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1	222080322	WCBVGJZCCYWJBP-RUZDIDTESA-N	726.777	3.130	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@@H]1C	238737100	JXOFEBNJOOEXJY-POGAXLFXSA-N	879.109	3.096	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@H](C)OC(C)=O	253637556	WKJPELRXTIGDFS-WANDUTQWSA-N	790.012	3.478	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)CC(C)C)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	299811902	CYNYXSSCXJIWDI-MUUXJJEOSA-N	809.947	3.236	0	1	KGAF	
CC(C)(C[C@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(S(N)(=O)=O)c1	299840800	WGPUIGWWPPLBBA-HSZRJFAPSA-N	526.581	3.251	0	1	KGAF	
CC(C)CNC(=O)[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N(C)[C@H](C)c2ccccc2)c1)[C@@H](C)O	473224168	RLSADXVPOTXGOV-WBKKGGTMSA-N	602.776	3.333	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c4c3)cc2)CC1	587256729	PLNIIEFGHBTURL-HSZRJFAPSA-N	520.678	3.207	0	1	KGAF	
COc1cccc(OCc2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc2OC)c1	587306635	KPXCVIWSNFTCFL-FBYUKEOBSA-N	688.682	3.233	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)COc1ccccc1Br	961789043	RBZFJALJTGADLS-QEMZJVQQSA-N	580.479	3.435	0	1	KGAF	
O=C1c2ccccc2C(=O)N1CCN1C(=O)[C@@]2(c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c2ccccc21	962670965	RMOAMYIIVBPWKC-ROJLCIKYSA-N	546.583	3.220	0	1	KGAF	
O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	962926693	TZLNMHKGDXLOQP-LBNVMWSVSA-N	549.605	3.154	0	1	KGAF	
COc1cc(-c2ccc(F)c(F)c2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2	1772605943	JBHSMWHIQOMIHM-UHFFFAOYSA-N	543.527	3.435	0	1	KGAF	
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)n1	1772624488	USLOMFFGLXYQJX-UHFFFAOYSA-N	592.676	3.457	0	1	KGAF	
COc1ccc(-c2cnc3oc4ccc(=O)n(-c5ccc(NC(=O)CN6CCNCC6)cc5)c4c3c2)cn1	1857616309	USFQXVQZPZYJBT-UHFFFAOYSA-N	510.554	3.046	0	1	KGAF	
COc1cc(-n2cc(CNO)nn2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2S(=O)(=O)C(C)C)[nH]1	1857636161	ZKVZBGDWWLLYOS-UHFFFAOYSA-N	545.025	3.289	0	1	KGAF	
COc1cc(C2(CO)CCCC2)c2c(c1OC)O[C@@H]1c3c(cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3-c3ccccc3)OC[C@@H]21	2356380525	IZQJINNLBRLCIJ-ZSVLKYSMSA-N	650.677	3.056	0	1	KGAF	
CC(=O)OCC1=CO[C@H](OC(=O)C=C(C)C)[C@@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@]2(O)COC(=O)CC(C)C	2356480522	HCGUNEDCTVLVNP-CNVJREJJSA-N	522.591	3.134	0	1	KGAF	
COc1cc(C[C@H](OC(=O)C=Cc2cc(O)c3c(c2)[C@H](C(=O)O)[C@H](c2ccc(O)c(OC)c2)O3)C(=O)O)ccc1O	2356516447	YCXKATJNRMBGED-RNXOBYDBSA-N	566.515	3.375	0	1	KGAF	
CC(=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]2O)C(C)(C)[C@@H]1CC3	2356874606	YXJLYIQLPDKZAE-FTDDZYIDSA-N	614.754	3.429	0	1	KGAF	
C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1	13478829	UNBYRFPUUKYJNQ-OZKIBYDBSA-N	510.978	3.273	0	3	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1	14954111	VYBDPVQMILRSMK-GRXYLYAXSA-N	560.713	3.092	0	1	KGAF	in-vivo
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4ccccc4)cc13)N(C)S(=O)(=O)CC2	44308023	MZFWJFYQYIPXQF-LMSSTIIKSA-N	560.720	3.475	0	1	KGAF	
CC(=O)N1[C@H]2CC[C@@H]1CN(C(=O)OC1([C@H]3CO[C@H](C)[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2	49679458	BCZUKWJVRHFSHF-FTAFEQPUSA-N	552.093	3.261	0	1	KGAF	
CCCN[C@H]1COCCN1c1nc(Nc2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)nc(N2CCOC[C@@H]2NCCC)n1	72100142	QYFBRDOQAYEJGC-JWQCQUIFSA-N	670.841	3.145	0	1	KGAF	
CCNc1nc(N2CCN(CCNC(=O)c3ccc(OC(C)C)cc3)CC2)nc2cc(OC)c(OC)cc12	82119007	ZVFGVWKRLKTOFM-UHFFFAOYSA-N	522.650	3.418	0	1	KGAF	
CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)OC	95541926	BHWORCLSCSDDIS-RPDOQYRESA-N	778.001	3.039	0	1	KGAF	
CC[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@H](O2)[C@@H]1C	95547851	BZBKUMJQKIYREY-LOWRBBNVSA-N	759.975	3.194	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C	95691756	IFTYRDLVJFCQIR-UAVUOLJFSA-N	615.627	3.366	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95834182	FTHSYOCLCTUJQN-NXMSCROESA-N	585.683	3.476	0	1	KGAF	
C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1	95834706	CAYVERVTSCJBAC-SFOWLQBLSA-N	691.873	3.337	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95853556	CNYPWWVGQUPDGP-DMJCMNNJSA-N	554.692	3.175	0	1	KGAF	
CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c(Br)c(C(F)(F)F)n1	96916015	BNVVNGDAZLXJFF-UHFFFAOYSA-N	539.374	3.355	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548283	ZLIDYCADLJTWIE-BJKOFHAPSA-N	541.645	3.423	0	1	KGAF	
CN1CCN(C(=O)c2cc3c(-c4cc(S(C)(=O)=O)ccc4Oc4ccc(F)cc4F)cn(C)c(=O)c3[nH]2)CC1	146748770	KNJPQUDYBAYKGF-UHFFFAOYSA-N	556.591	3.395	0	1	KGAF	
COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCNCC1	147027409	STXWDYNBQAITLF-LXFBAYGMSA-N	585.684	3.276	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	165721457	QSJPVPPPZPYHBP-YXINZVNLSA-N	701.887	3.165	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2C[C@@](C)(COCc3ccccc3)c3cnc(Cc4ccccc4)cc32)[C@@H](C(=O)N(C)C)CN1	219020707	BJMFWDSENUKNTE-ATHFMRPZSA-N	555.723	3.244	0	1	KGAF	
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccoc4)cn3C)cn2C)cn1C	473110044	USKXZUNXPZYVDG-UHFFFAOYSA-N	519.606	3.148	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NCc3ccccn3)c(=O)cc1[C@@H](NC(C)=O)CC2	504531032	YOAMMYVKYBECLD-HXOBKFHXSA-N	546.624	3.375	0	1	KGAF	biogenic
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(CCO)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586910697	PNLROJUMTQOADK-WPIXPBQSSA-N	580.722	3.495	0	1	KGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1	586937462	QRQFWZSCHAUMCO-GFCCVEGCSA-N	542.264	3.482	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc3ncccc3c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587126623	LLRIWEJTRUVWSR-YDPTYEFTSA-N	888.861	3.253	0	1	KGAF	
C[C@@]1(c2ccc(SC(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288432	FKIPBYVIAGYYPO-BYZAAMDHSA-N	618.607	3.126	0	1	KGAF	
COC(=O)c1ccc(COc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2OC)cc1	587307918	PRHSFAVFHFETEZ-DZHQCUSQSA-N	716.692	3.011	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2cccc(Br)c2N)cc1	587937660	UTWRREQUXRYQLY-QZLZEONASA-N	757.495	3.240	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@H](C)CC)NCc2csc(n2)[C@H](c2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC1=O	621430955	UOJFULVYIJMJBK-RLWRJYCRSA-N	766.991	3.396	0	1	KGAF	
COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C(c1ccc(O)cc1)[C@]21NCCc2cc(-c3ccccc3)ccc21	962665302	KBAFBOZGXKSERL-DWJBRYGOSA-N	625.674	3.069	0	1	KGAF	
COC(=O)c1ccc2oc(SCC3=C[C@@]4(N[C@H](C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)O)Cc5ccccc54)C(=O)CO3)nc2c1	963663556	BUGQLEPXWCXWMR-YGIZDMHFSA-N	643.674	3.117	0	1	KGAF	
CCCn1c(O)nc2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)c(OC)c5)CC4)cc3)[nH]c2c1=O	1857563136	KOCOQONAONAVQU-UHFFFAOYSA-N	559.048	3.075	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@](C)(CCC(=O)C(C)(C)O)OC[C@@]23CC[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@]13C	1857597405	UKQHNLYHIHVXSO-IHPIMLAOSA-N	720.897	3.222	0	1	KGAF	
C[C@H](CC[C@](C)(O)C(C)(C)C)[C@H]1CC[C@]2(C(=O)O)C3=C(CC[C@@]12C)[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]2O)C(C)(C)[C@@H]1CC3	2356436231	FWFBFASIWFTQFR-IZNZQRCQSA-N	827.062	3.023	0	1	KGAF	
C[C@H](OC(=O)C=Cc1ccccc1)[C@@]1(O)CC[C@@]2(O)[C@]3(O)C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@@]21C	2356490133	XYEAISIWVWEEAZ-FZTLRZMQSA-N	676.803	3.317	0	1	KGAF	
CC(C)C[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC[C@@H]3O[C@H](OC(C)C)[C@H](C)[C@H](C)[C@@H]3C)[C@H](CC(=O)NCNC(=O)[C@H](O)[C@H](O)C(=O)N3C(=O)CCC3=O)[C@H](C)[C@@H]2C)[C@H](C)[C@@H](C)[C@H]1C	2356563310	WITMBAIDDQNAEM-DZVYGOIQSA-N	840.065	3.348	0	1	KGAF	
CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H](CC(C)C)NC1=O	2356820776	FOCKVLFURVJJQP-RYJNMZKYSA-N	668.880	3.463	0	1	KGAF	
CC(C)[C@H](O)C(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]5O)CC[C@@]4(C)C3=CC[C@@]12C	2356843782	NPGMKRXZXCEEDA-OKJMBJJPSA-N	738.915	3.015	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95566376	LPGYQMOCGVTLEG-BALWLHIASA-N	647.772	3.045	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2	755928	AZNNTAUGLDWQPU-IHLOFXLRSA-N	584.717	3.464	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)[C@H](C)Oc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC	13782857	XLJAXHKXAQXROY-KRWDZBQOSA-N	509.607	3.477	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)(C)C)C(=O)NCc1ccccc1	27549520	VJHZDWQWSCSDRT-PCYHVKPNSA-N	615.819	3.064	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN3CCC[C@@H]3CO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	29406983	RGFCPEHITGVQEU-VOUWDAPCSA-N	511.571	3.003	0	1	KGAF	
CC(=O)c1c(C)c(C(O)=C2COc3cc(O)c(O)c(C(=O)O)c3C2=O)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12	38138609	VZJACTNXARYXEM-UHFFFAOYSA-N	578.438	3.220	0	1	KGAF	biogenic
Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(CCC(=O)N[C@@H](C)C(=O)OCc5ccccc5)ccc4O3)O2)c(=O)[nH]c1=O	42834275	SCDNINUACDFGKG-VNYZNZAHSA-N	625.571	3.213	0	1	KGAF	
CCOC(=O)CN1C(C)=C(C(=O)NOCc2ccccc2)[C@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C1C	49807784	YTKRBAXKPYDSRW-MXUAVAHLSA-N	604.748	3.138	0	1	KGAF	
COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cnnn1-c1ccc(-c2ccccc2)cc1	66074738	QXJQGMUIGQHMNM-QHCPKHFHSA-N	557.632	3.463	0	1	KGAF	
CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1	72135948	VIPMTUYPEPIIPC-MUUNZHRXSA-N	567.712	3.297	0	1	KGAF	
CN(C)CCCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82086117	HYEXLCRUTOUCPA-QFIPXVFZSA-N	509.559	3.271	0	1	KGAF	
COc1cc(-c2nc(NCc3cccc(Cl)c3)ncc2C(=O)NCCNC(C)=O)cc(OC)c1OC	82144645	NRSRGRGGGNJBIU-UHFFFAOYSA-N	513.982	3.301	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC	82165554	WNJBYAKPJQAWPL-OWAUWMPXSA-N	500.684	3.366	0	1	KGAF	
O=C1Nc2ccccc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccccc1	82236262	NBTVYGURTYDYJM-SVBPBHIXSA-N	518.658	3.090	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)O3)cc1	95732338	YLZPYRGVLPKCNQ-XMERXJNXSA-N	518.614	3.073	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)CC1CCCCC1	95754659	AZOGVJPARJJFPC-CTVOUCONSA-N	558.764	3.009	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@@H]1CN(C)S(C)(=O)=O	95832655	ICZDQWJYFSSVKG-CKJXQJPGSA-N	572.606	3.461	0	1	KGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1	95886216	UOWBHWCQWGKIKE-QNLWLWTNSA-N	561.459	3.137	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCCCC1	95901349	LAKKLMAURSLPRJ-FJSLEZNWSA-N	504.580	3.024	0	1	KGAF	
C[C@@H]1CC[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)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@]1(C)O	100782359	RRIMLWHUVCZACL-WKEGWQEGSA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
CCNc1nnc(-c2nc(Cl)c(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)nc2N)o1	103266194	PBJHFMFNDCDXRJ-AWEZNQCLSA-N	590.520	3.030	0	1	KGAF	
COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1	104487252	JZWUSHPWDTXSJP-WUFINQPMSA-N	559.663	3.321	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)[C@H](O)C[C@H]1CCCN1C(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O)C(C)C	169312470	WDXGPEDNVUTUJL-GHXSGEKNSA-N	765.009	3.243	0	1	KGAF	
CC(C)[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1CC(O)CN1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](C(=O)NC(C)(C)C)C(C)C)C(=O)NC(C)(C)C	169360463	BYOWPXHGRRGXTL-BAQBVXSRSA-N	718.984	3.312	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccco3)C(C)=C1C2(C)C	169367236	SWUCRNBGSNTVJV-MHHARFCSSA-N	843.879	3.329	0	1	KGAF	
CC[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](C)CO2)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621661	OFYMGNSCJQFQOT-BDJYBGMPSA-N	738.956	3.170	0	1	KGAF	
CC(C)[C@H](N)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1	169697697	DOBKOINWUPQJPB-SFHVURJKSA-N	505.695	3.011	0	1	KGAF	
COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)cc1	195419776	RFKZTLNYMPTTKB-KEFFTJJMSA-N	564.727	3.355	0	1	KGAF	
COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCNS(=O)(=O)N(C)C)c4)nc3c2)c1	204148151	JCBRKJGZGWDDLQ-UHFFFAOYSA-N	551.673	3.455	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)C=CC[C@@H]([C@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	253633934	PFGHAYYAZWJCJS-GKQHHHCTSA-N	594.705	3.052	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	261105811	HKPDMGNOFMSZFO-UFMVUKTPSA-N	776.980	3.439	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4ccc(Br)cc4)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	299877139	GTYGSLZFIMTGEK-QUCCMNQESA-N	583.487	3.499	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O	473113389	GQRZGXQUKPLNJS-VTGDPKQBSA-N	793.104	3.174	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(CSC(C)(C)C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586960438	WEQCXQDSZGEQDH-UHFFFAOYSA-N	515.617	3.258	0	1	KGAF	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1	586962022	NPPCMRPONMYXTB-MRXNPFEDSA-N	518.647	3.494	0	1	KGAF	
CC1(C)Cc2ccc(Br)cc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587281254	BSBLGEAYNTWZJI-WSWROVAQSA-N	655.494	3.136	0	1	KGAF	
COc1ccc(Cl)cc1-n1cccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286784	SRZMTLJLECXKKS-NSBDNBHFSA-N	652.052	3.090	0	1	KGAF	
Cc1ccc(-c2nn3ccnc(Cl)c3c2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587291840	SVBRBLPNFIBUEH-DIRVLQPWSA-N	688.089	3.309	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1ccccc1F	587295936	XWTTWWRACKOMFF-BGQHGEOJSA-N	676.646	3.364	0	1	KGAF	
C[C@]1(c2ccc3c4c(cccc24)CC3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311721	VHYPWEMCHANCON-YHVKRWFOSA-N	612.631	3.063	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(-c4ccccc4)ccc2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318842	MEOOUIQTGYOIBV-HJSWHDQHSA-N	614.603	3.010	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@](C[C@@H](NCCCn2ccnc2)C(=O)O)(c2ccc(Cl)cc2)N1	963684279	CQKOPYBTRVACRC-CLWMVSBGSA-N	646.144	3.335	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@H]2OCCN[C@@H]2c2cc(Cl)cc(Cl)c2)cc1F	1857646941	NIIIYJIOHFNWRI-IAGOWNOFSA-N	523.370	3.412	0	1	KGAF	
CN(C)c1ccc(NC(=S)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	2356286057	NEAZVCFXRYQFAR-IOCWQACJSA-N	520.747	3.030	0	1	KGAF	
COC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccc(OC)c(Cl)c1)NC(=O)C=CC[C@@H]1O[C@H](c2ccccc2)[C@H](O)[C@H]1C	2356316303	UDONTJXRCICYGH-LYPCAEHJSA-N	573.086	3.385	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)CC[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@@H]5COC[C@@H]6C[C@@]78CCC[C@@H]7NN[C@@]4(C8)[C@@H]65)[C@@H](O)[C@@H]3O)c2c1O	2356351855	GYDZDJISCGLFEZ-WGBAZFASSA-N	786.875	3.283	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@H](OC(=O)c2ccoc2)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)[C@H]3O	2356619552	KEFSSCNIGGZESY-IDUCAJAASA-N	632.659	3.214	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3[C@@H](OC(C)=O)[C@@H](O)[C@]3(C)[C@H](C(C)=O)CC[C@@]43O)C2)O[C@@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1	2356637398	RQZNXGFLPMTEGN-CCVMFRJUSA-N	694.859	3.213	0	1	KGAF	
CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c3c(c1)[C@@H](OC(C)=O)[C@H](C(C)(C)O)O3)CC2=O	2356726358	YMNXBGUKDYMAGY-MHBGZZOHSA-N	556.520	3.305	0	1	KGAF	
CCNC[C@@H]1c2cccc(c2)Cc2ccc(O)cc2-c2cc3c(c4c2[C@@H]2Oc5c(OC)c(OC)cc(CNC)c5[C@@H]2[C@H]1O4)N[C@@H]1C=C[C@@]2(C(=O)O)O[C@@]1(O3)[C@H](O)[C@H](O)[C@H]2O	2356730696	ATCOCOMPKILUJP-OFXDUGBNSA-N	821.880	3.447	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2CCCC3(CCCC3)CC[C@](O)(CC(=O)O)CN[C@]3(C)C[C@H](Cc4cccc(c4)C2)N[C@@H](N)C3)[C@H](N2CC=NC2)C[C@@H]1O	2356812988	CBVKWSODVDTSBY-PXLZUORCSA-N	711.005	3.078	0	1	KGAF	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)N3[C@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1	2356839711	LXIBMAAOQLEWGE-GFAQYWTKSA-N	520.626	3.445	0	1	KGAF	
CCOC(=O)CC[C@@H](NC(=O)c1ccc(NCc2ccc3nc(OC)c(OC)nc3c2)cc1)C(=O)OCC	5741661	KWLWMAFSJNXVEE-OAQYLSRUSA-N	524.574	3.264	0	1	KGAF	
Cn1c(COc2ccc(C(=N)N)cc2)nc2cc(N(CC(=O)O)S(=O)(=O)c3cccc4cccnc34)ccc21	6183371	FTLMXSZSTUXBFX-UHFFFAOYSA-N	544.593	3.264	0	1	KGAF	
Nc1cc(C2=NO[C@](CNS(=O)(=O)c3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl	25974658	XWHWJTYHDNETAB-MUUNZHRXSA-N	641.131	3.112	0	1	KGAF	
C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@]1(=O)OCC[C@H](c3cccc(F)c3)O1)O[C@H]2n1cnc2c(N)ncnc21	28710275	LOXJWTHQCVOGAD-FKQOMAESSA-N	521.398	3.042	0	1	KGAF	
CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)NCCc2nnn[nH]2)c1	29038841	NWNAJZAIHGZXNI-UHFFFAOYSA-N	556.699	3.440	0	1	KGAF	
NCCCNCc1ccn2ncnc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12	29040614	MPFHXHMMZKGSSL-UHFFFAOYSA-N	509.517	3.129	0	1	KGAF	
O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc[nH]c2=O)CC1	36177858	YVBCJVRZDRSRKK-QFIPXVFZSA-N	526.519	3.296	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1O	67911264	XRWQBDJPMXRDOQ-BNYSJLBJSA-N	534.690	3.254	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@H](C)CC	82237055	SRSSCXQFNJWBNL-VSDWSMLSSA-N	507.075	3.402	0	1	KGAF	
CC(=O)OC(C)(C)/C=C/[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	84587074	UOYMHFQZQYMMCM-CZRHUKMMSA-N	562.744	3.083	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C	95680369	SLKHAHRDIVMNHL-RRQZXNHTSA-N	508.619	3.005	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95832967	SRMOBIZRJZUISC-YOSAUDMPSA-N	546.690	3.066	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O	95834596	YTYKLMHRHBYYNG-RNHFSVANSA-N	544.693	3.246	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1	95885107	LGPONOAYVPFFDU-BPXGVECKSA-N	515.610	3.205	0	1	KGAF	
CN1CCN(CC(=O)Nc2ccc3c(c2)C[C@@H]2CC[C@@H](C3)[C@@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1	101027568	UBWCFTVMEDMMPH-XFAGBWLFSA-N	523.124	3.059	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1	104345168	YWSSQUFIAVUQBS-LOSJGSFVSA-N	538.714	3.308	0	1	KGAF	
COCCOCCOCC(=O)NCCCNc1nc(NCCCc2ccccc2)c2cc(OC)c(OC)cc2n1	105119994	GUFKLZTYXQXBLY-UHFFFAOYSA-N	555.676	3.290	0	1	KGAF	
COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)c1ccccc1C(F)(F)F)C3	105228480	RCUDXZOMFPLRRQ-UHFFFAOYSA-N	616.641	3.062	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2cc(C(=O)O)ccc12	143870355	RIIOETKCPGKZJV-ZTNFWEORSA-N	512.925	3.035	0	1	KGAF	
CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(OC(F)(F)F)cc3)c2)c2cnc(N)nc21	169708070	HWKZJFDKEXSKHD-UHFFFAOYSA-N	528.491	3.447	0	1	KGAF	
CC(C)(C)[C@@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2nccc3ccccc23)C[C@H]1C(=O)N[C@@H]1B(O)OC[C@@H]1C1CC1	195360734	BJONTZUVDXQNAB-OSXMURCFSA-N	606.529	3.228	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)CC3)cc21	207198866	IDQFNZLNXUEMRT-UHFFFAOYSA-N	554.560	3.137	0	1	KGAF	
CCOC(=O)c1cc(C(=O)O[C@@H]2C[C@H]3CCN(C)[C@H]3[C@H]3c4cc5c(cc4C(=O)O[C@H]23)OCO5)c(C)nc1C	238785333	CIGBOXJOIYMZFE-XTRZKMQQSA-N	522.554	3.176	0	1	KGAF	
CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@](C)=O)cc4)COC[C@@H]3[C@H]2c2ccc([S@](C)=O)cc2)CC1	253633888	KNSWALGXILFJCS-XMMIBVJESA-N	554.782	3.242	0	1	KGAF	
CC[C@@H](NC(=O)NC)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	261143820	NNACJEVDIMYBDU-MOXGXCLJSA-N	521.588	3.127	0	1	KGAF	
Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccccc5O)CC4)c(-c4ccccc4)cn23)n(C)c1=O	299864227	QWTRQKKHBPRIJR-UHFFFAOYSA-N	541.656	3.052	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1	299873751	AGOBZCRAADHIGE-PEYKTXOXSA-N	525.115	3.108	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC	299881932	OWLHOINAXDWZEW-KRWYSWARSA-N	512.647	3.460	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299887416	YUNXTNFTMZNEBW-ZYQDXHPFSA-N	517.667	3.097	0	1	KGAF	
O=C(N[C@H](Cc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)O)OCc1ccccc1	587202752	LGTKKYBFBYZMAE-LLVKDONJSA-N	500.680	3.138	0	1	KGAF	
N=c1[nH]c2nc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)nc-2c(Cl)[nH]1	587220834	GWGPEKYUUZONPX-BJKOFHAPSA-N	627.105	3.252	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C=COc4c(Cl)cc(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285287	KBICHXJYFCYFSS-VHLFNOROSA-N	631.417	3.004	0	1	KGAF	
Cc1cc(Br)c2c(c1N)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1C2=O	587285849	JNCQKPBQSMANDG-RZIWTWFESA-N	732.536	3.037	0	1	KGAF	
CCOc1ccc([C@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCC	587305442	FCQGLYUVMIXVHQ-NKMSFPHESA-N	730.719	3.335	0	1	KGAF	
CCc1ccc2c(c1)C(=O)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@@H](c1ccc(OC)c(OC)c1)O2	587317165	UDDZGUWWCBHCGW-SBJCBGDTSA-N	742.730	3.231	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC	587758221	IBTOXRUVGVRBMV-JCQPUDPBSA-N	517.355	3.231	0	1	KGAF	
CCN1C=C(C(=O)NCCC(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3	587769824	ORHOKFLSJQWPQC-ZJWNCGCPSA-N	546.393	3.409	0	1	KGAF	
COc1cccc(-c2cccc(-n3c(O)ccc3O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)c2)c1	587937384	KZZLKUIVPWNREB-GVDONAMHSA-N	592.505	3.441	0	1	KGAF	
CC(=O)OC[C@]12[C@@H](OC(=O)c3ccco3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@@H](OC(C)=O)[C@@H]2OC(C)=O	1772613826	ZVQABXNRQMXWGL-DZQUJVLKSA-N	642.654	3.166	0	1	KGAF	
CCNC(=O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)ccnc2c1	1857556043	MRRYTEGODNMTEV-WBVHZDCISA-N	515.540	3.100	0	1	KGAF	
O=C(O[C@H]1C[C@H](n2cc(F)c(O)nc2=O)O[C@@H]1CO[P@](=O)(O)Oc1ccc2ncccc2c1)c1ccccc1	1857656270	DYQOTLNYCHIRDN-BHDDXSALSA-N	557.427	3.345	0	1	KGAF	
C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CCO	1911586558	GFFVWNPNYNHSPJ-DQEYMECFSA-N	556.711	3.251	0	1	KGAF	
CCCCCC[C@H](O)C(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@](O)(CC(=O)O)C(=O)O	2356553773	KYQBNVOUKLJJOV-AOHZZOSCSA-N	607.697	3.208	0	1	KGAF	
CC(C)=C[C@H]1C[C@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CC[C@]3(C)[C@@H]2[C@@H](C[C@@H]2[C@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@@]23C)O1	2356683270	NUMKZMRCFMHDGU-NUYFQSEMSA-N	636.867	3.312	0	1	KGAF	
O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1	61948564	GLXSTHXGWBHPKH-WXJUAARVSA-N	510.606	3.110	0	3	KGAF	
O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O	95599197	YACRYTQLPVNULP-VMPREFPWSA-N	618.775	3.390	0	3	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O	8214971	XRWQBDJPMXRDOQ-IGLPKLRXSA-N	534.690	3.254	0	1	KGAF	biogenic,in-vitro
Cc1cc(N)c(N)c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12	27191783	ZTWHXUIUOWXEOD-VAPMPTSYSA-N	632.758	3.424	0	1	KGAF	
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc2nonc2c1	27526913	LUKZCSDJGOLWJZ-RUZDIDTESA-N	590.637	3.043	0	1	KGAF	
COc1ccc(CNc2nc(NC[C@H](C)O)nc3c(NCc4ccc(OC)cc4)nc(NC[C@H](C)O)nc23)cc1	27657436	MQUAVLQYYGKYCU-ROUUACIJSA-N	548.648	3.247	0	1	KGAF	
CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O	28132941	YSDNTHYUFYFOEN-UNMCSNQZSA-N	566.659	3.347	0	1	KGAF	
CC(=O)OCC1=CO[C@@H](OC(=O)C=C(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)COC(=O)CC(C)C	28972736	HCGUNEDCTVLVNP-HVLDEAOBSA-N	522.591	3.134	0	1	KGAF	
C[C@H](Cc1ccc2c(c1)OC(C(=O)OC[C@@H]1CCOC1)(C(=O)OC[C@@H]1CCOC1)O2)NC[C@H](O)c1cccc(Cl)c1	29561073	AMOLEAUVLPOKDK-DYZUWXGSSA-N	590.069	3.221	0	1	KGAF	
CC[C@H](NC(=O)[C@H](NC)[C@H](OC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	43871526	VOOWKQLTXMDXLZ-YJKLBIRBSA-N	642.794	3.364	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)[C@H]3O	49777996	NNIHOVDDAZGURH-ZAKGOMEISA-N	636.694	3.400	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCCCC1)C(C)C	49850342	QNWRQGYLFAUXDT-JDGZILGWSA-N	605.780	3.402	0	1	KGAF	
COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2OC)ccc1O	58590585	WXNJNHFYIWEHIL-AHWVRZQESA-N	526.494	3.076	0	1	KGAF	in-vitro
CC(C)C[C@H](N)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1	72118310	MKCCPQXGNZTTHH-PFBJBMPXSA-N	556.711	3.115	0	1	KGAF	
CCCCCCC(=O)Nc1ccc(-n2cnn(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1	72175249	YEEIYLROFRMADL-AREMUKBSSA-N	525.560	3.401	0	1	KGAF	
COc1c(Br)c(CO)c(-c2c(CO)c(Br)c(OC)c3c2OCO3)c2c1OCO2	84732283	ROCOSVNAHDFLFK-UHFFFAOYSA-N	520.126	3.338	0	1	KGAF	
Cc1csc2n(C)c(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)c[n+]12	95561909	KCLCTPSCFVOYGG-DEOSSOPVSA-O	550.661	3.454	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95859647	OVHINVBMPIPKPN-RNHFSVANSA-N	510.635	3.138	0	1	KGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl	95886457	XQNRAEHEBWFOEQ-PABCKOPISA-N	505.974	3.327	0	1	KGAF	
COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cc(C(C)(C)C)ccn3)[C@H]2O)cc(F)c1N)C(F)(F)F	96284106	PMIMNVFAGLMWQP-VSYYDFAYSA-N	561.642	3.497	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCCn1cc(COc2ccccc2)nn1	96916226	JOYVLXIOIOGZNP-FIXSFTCYSA-N	500.669	3.260	0	1	KGAF	
COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N2CCCC2)nc1	96922844	VPXIEFUGNNHLBL-UHFFFAOYSA-N	503.607	3.103	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cnccn4)CC3)nc(NCCCN(C)c3ccccc3)c2cc1OC	105115110	NSWZGAMBIYIAOK-UHFFFAOYSA-N	542.644	3.338	0	1	KGAF	
CC1(C)c2cc(OC[C@@H](O)[C@H](O)CO)ccc2C(=O)c2c1[nH]c1cc(C(=O)NCCc3ccccc3)ccc21	116889846	LGTFWFSQRLTGCB-CLJLJLNGSA-N	528.605	3.104	0	1	KGAF	
COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1OC	150534312	OMBMAJUHTNLCKP-RNVWWRIPSA-N	884.000	3.278	0	1	KGAF	
C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)COC1)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F	169710381	PNXLQFRHHHRCHN-SNVBAGLBSA-N	544.868	3.100	0	1	KGAF	
CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@H]3BOCC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1	195316406	XBOFLKKONWYLEY-BIGMCNFVSA-N	610.561	3.216	0	1	KGAF	
Cc1cc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)sn1	221277456	UXFYQHJUZCDACT-UHFFFAOYSA-N	509.613	3.319	0	1	KGAF	
CN(C)C(=O)Cn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)cc2)CC3)n1	224949227	MUAJURKWULOSJG-UHFFFAOYSA-N	508.590	3.072	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3C[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1	238764604	FMADZOPMALILRC-AYCQXESYSA-N	574.623	3.164	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3OCC=CCc4ccccc4C(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@@H]3C(C)=C1C2(C)C	253652288	XXRKFYBASWOAKI-NXDFUNETSA-N	899.987	3.437	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	253685865	NDMPLJNOPCLANR-LCEVFBILSA-N	768.952	3.420	0	1	KGAF	
CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@H]5[C@H](O)C[C@]43C)[C@H]2C1	255257469	OZJBGTJJVJYLTA-HWWFGNSMSA-N	618.808	3.283	0	1	KGAF	
Cc1nc2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2cc1Br	586935646	MENQBMWHEKYAOT-QGZVFWFLSA-N	531.436	3.143	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(F)cc2)(C2CCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293240	GVVKWTJYNSPXRU-ZUKCZQLWSA-N	608.615	3.121	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1ccccc1F	587293945	LTIOGIPYNGIFHL-BGQHGEOJSA-N	676.646	3.364	0	1	KGAF	
CC[C@]1(c2ccc3cc(OC)ccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305491	FQDOPFWBYKIWSY-XJSBJYOESA-N	630.646	3.363	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C(N)=O)([C@@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]3[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C)O2	587393466	GYRBGUJCOOHJBO-JQBFIFSVSA-N	666.864	3.437	0	1	KGAF	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3c(O)nc(S)nc3[nH]2)cc1	587952811	BRTBVRLUSBTMKS-IRXDYDNUSA-N	508.512	3.172	0	1	KGAF	
CCN1C=C(C(=O)NCCCCCC(=O)O)[C@@]2(NC[C@@H]3CC(=O)N(C)c4cccc2c43)c2cc3c(cc21)OCO3	963020253	DWQAIVVZLZAERA-PBYQXAPXSA-N	546.624	3.197	0	1	KGAF	
COC(=O)C1=C2CCCCN2C(=O)C[C@@]12c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C	963065781	FFBHGFTVKCITMS-WURXVLGASA-N	553.612	3.204	0	1	KGAF	
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963686006	JSTKRJIQHPZKMN-FSJACQRISA-N	711.926	3.161	0	1	KGAF	
CCN1C=C(C(=O)O)[C@@]2(c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c2cc(F)c(F)cc21	963703661	MMBYSMCBSICNIX-CXVLVDDRSA-N	563.557	3.130	0	1	KGAF	
CS(=O)(=O)c1cc(F)ccc1N1CCN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CC1	1772643130	BLPJLFYTYHGNHH-GOSISDBHSA-N	583.715	3.492	0	1	KGAF	
O=C(NC1CCN(S(=O)(=O)[C@H]2CC[C@H](NCCCC(F)(F)F)CC2)CC1)c1cc(C2CC2)on1	1857574633	JUIJVVAAYOHJLW-SAABIXHNSA-N	506.591	3.319	0	1	KGAF	
CN(C)CCCC(=O)N1CCC(n2cc(-c3ccc(Cl)c(NC(=O)c4coc(=N)[nH]4)c3)cn2)CC1	1857596518	ULOCUQHMLPFQHT-UHFFFAOYSA-N	500.003	3.362	0	1	KGAF	
CCCC(=O)O[C@@H]1C[C@H]2C[C@H](O)C[C@@H](C[C@H](C)C=CC=CC[C@H]3O[C@@H](C[C@@H]3C)[C@H](O)C[C@H]3OC(=O)[C@@]1(O)[C@@H]3OC(=O)CCC)O2	2356585611	VTRLEAAMYYAHOD-AENSBWCWSA-N	636.779	3.452	0	1	KGAF	
COC(=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)C(=O)[C@@]2(O)CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356802118	RWNBUBZSZJCPTC-IKARXTQYSA-N	542.581	3.021	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2	787875	JXPBAIZLXNLEMU-RPLLCQBOSA-N	534.657	3.431	0	1	KGAF	
COC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(SC)c2)CCN1C(=O)CC(C)(C)C)C(C)C	3839221	SZOOALJYUIFLMY-TYPHKJRUSA-N	506.669	3.250	0	1	KGAF	biogenic
CN(C)CCNC(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222511	LOPNZSPFVVGLPC-XXRFDWDESA-N	500.709	3.239	0	1	KGAF	biogenic
COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(S(=O)(=O)c3ccccc3)CCCNC2)C(=O)O)cc1	13488152	ACPZTVFLIFYRRX-RBJSKKJNSA-N	522.623	3.070	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1OC	13759539	DQCYYWKVEFPNIO-GOTSBHOMSA-N	511.619	3.159	0	1	KGAF	
CC(=O)O[C@@H](CCCCCCCCCCCC[C@@H](OC(C)=O)C1=CC(=O)O[C@@H]1O)C1=CC(=O)O[C@@H]1O	13900323	SGENNHSRGUVUSS-DDOAZUFRSA-N	510.580	3.134	0	1	KGAF	
O=C(CS(=O)(=O)c1ccccc1)N[C@@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1	25189871	QXEKCXVZLXCGET-HOYKHHGWSA-N	521.570	3.008	0	1	KGAF	biogenic
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)NCC(C)(C)C)C2)cc(OC)c1OC	25963890	ZJUIACXULIBYQJ-NRFANRHFSA-N	617.696	3.477	0	1	KGAF	
CC(=O)NCC(=O)NCCCC[C@@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1	26377810	UOUWAGJWQZFXLA-ROJLCIKYSA-N	638.769	3.075	0	1	KGAF	
O=C(NCc1cccs1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	32086632	OYNOSCALHDSOBA-UHFFFAOYSA-N	518.570	3.466	0	1	KGAF	
CCOC(=O)[C@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl	34252436	XUEMABPGUCMTNO-IBGZPJMESA-N	518.397	3.270	0	1	KGAF	
CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CC[C@H](C)[C@H](OC(C)=O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2	34803498	QLXYLIUKJHHXQH-LHFRPXJWSA-N	694.771	3.187	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)CNC(=O)C[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2cc3ccccc3[nH]2)NC1=O	49853487	LXUWFWJQNFPUFO-GIIILEAUSA-N	567.731	3.003	0	1	KGAF	
NCCCCNC(=O)[C@@H]1CN(C(=O)[C@@H](N)CCc2ccc(Cl)cc2)C[C@H]1C(=O)NCCc1ccc2ccccc2c1	72118336	DUUAMWVBNQNOLQ-NLDZOOGBSA-N	578.157	3.042	0	1	KGAF	
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccccc2)N2CCN(C(C)=O)CC2)CC1	73280288	JDFSLKRZSJQKFT-SSEXGKCCSA-N	568.784	3.241	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(C)C)C(=O)NC(C)(C)Cc1ccc(I)cc1I	95549470	PYARXIAWTDIJNE-GNKBHMEESA-N	835.522	3.173	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)CNC(=O)Cc3ccc(cc3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1	95550988	XNDGXBNDCNRYDE-IOLBBIBUSA-N	813.981	3.076	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C	95680251	VBAUAYUAGSDNTR-YZZKKUAISA-N	558.623	3.392	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O	95736710	RTHYFSWASVTFQP-UTSVKBTJSA-N	709.863	3.476	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95835278	ODDCKWVMRJKSCO-VTJXTGGHSA-N	513.595	3.024	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1	95899247	MPIVLFKNNLWJON-KRAAZVCLSA-N	504.580	3.070	0	1	KGAF	
CC(C)(O)[C@H](O)CCOc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O	96905639	AVAVHNRICSBUBJ-MRXNPFEDSA-N	506.287	3.313	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104362453	YAWPMNZFQJGOCL-FTJBHMTQSA-N	614.143	3.427	0	1	KGAF	
COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104449911	HBZRZVPIYMAUOD-SSEXGKCCSA-N	606.764	3.441	0	1	KGAF	
CCNc1nc(N2CCN(CCNC(=O)c3cc(OC)c4ccccc4n3)CC2)nc2cc(OC)c(OC)cc12	105126120	NQHMNSKITNADIL-UHFFFAOYSA-N	545.644	3.188	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](CO)C(N)=O	150521511	FYSSZXJJEGDRHG-AIMFJYEQSA-N	911.151	3.394	0	1	KGAF	
CO[C@H]1[C@@H]([C@H](CC(N)=O)N(C(=O)Nc2cccc(C(C)=O)c2)[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)O[C@@H]2OC(C)(C)O[C@H]12	150607750	ZPTDDVUEXCCEOQ-XDHDDTRISA-N	669.728	3.278	0	1	KGAF	
CCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3	169291393	LJHLORJKOHOIPQ-DQPHZCCOSA-N	852.968	3.168	0	1	KGAF	
COC(=O)[C@@H](C[C@](O)(C(=O)OC)[C@@H]1Cc2c(oc3cc(C)cc(O)c3c2=O)S1)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F	169347513	XCRAJLXVQINLIG-XNGOEPGBSA-N	640.585	3.307	0	1	KGAF	
Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCOCC4)nc23)ccc1C(=O)NC1CC1	221948134	FJHWXDPTOXZTJA-UHFFFAOYSA-N	505.623	3.421	0	1	KGAF	
c1ccc2nc(C3CN(c4cn5c(-c6ccc(N7CCNCC7)nc6)cnc(N6CCOCC6)c5n4)C3)ccc2c1	222018612	DMNUXZCTWYNFLV-UHFFFAOYSA-N	547.667	3.190	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)C=CCCOC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C	253861318	BNBDQFKAXICEEA-MMYOHEMASA-N	823.889	3.042	0	1	KGAF	
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)CC[C@@]2(C(=O)O)C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	255250225	NZQYKLUUXPXSEM-WVKDUJJUSA-N	650.850	3.001	0	1	KGAF	
CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC)[C@H](O)[C@@H]3O)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	299807763	YDPZWNKTZNATQR-CXECDKQMSA-N	808.019	3.444	0	1	KGAF	
Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccc4[nH]ncc4c3)CC2)cn1	299829237	RADMKUPJROAYIM-UHFFFAOYSA-N	601.533	3.425	0	1	KGAF	
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)CCC/C=C/[C@@H]3C[C@H](C)CO[C@@]3(O)C[C@@H](O2)[C@@H]1C	299844225	NORZLTHXFWGSAT-PBVSYXQWSA-N	901.141	3.160	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(CCO)cc4[nH]3)c2)cc1	586953542	PSQMIIOFQDSGCZ-ZHACJKMWSA-N	577.663	3.396	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C)c(C)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128254	KXBQGWLTYSVBPW-QJANCWQKSA-N	865.867	3.322	0	1	KGAF	
O=S(=O)(Nc1ccsc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(F)cc1	587169922	FVZXJTZKVAXGBU-UHFFFAOYSA-N	522.605	3.252	0	1	KGAF	
COc1ccc(CN2C(=O)[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3cc(OC(F)(F)F)ccc32)cc1	587287882	BXMZIPGHZRXGEU-COBYIGCBSA-N	767.662	3.245	0	1	KGAF	
C[C@@]1(CC[C@@](F)(Cl)C(F)(F)Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289699	GONSEPXCXWDRSM-RNCZLHRISA-N	683.854	3.327	0	1	KGAF	
CCCCc1ccc(-n2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cn2)cc1	587298483	AZPZSUFIAAPTGT-XJSBJYOESA-N	644.677	3.166	0	1	KGAF	
CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC(=O)c1ccc(OC)cc1	587306172	IXJAITPQICKWRK-XMOFFGHVSA-N	716.692	3.264	0	1	KGAF	
Cc1ccc([C@@]2(C(=O)c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587310200	GRHCQRNLODNBPT-VWDUUNGPSA-N	654.668	3.291	0	1	KGAF	
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	618005548	AMUBZPULDIMIKH-WJDYQVTQSA-N	520.707	3.120	0	1	KGAF	
COc1cc(C)c([C@]2(C)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1C	961953467	SJUJIMOUWPYGSA-HEWUYBSCSA-N	529.637	3.267	0	1	KGAF	
CN1CCc2c(Br)cccc2[C@]12[C@H](O)C[C@H](O)C(=O)[C@H]2C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl	963270017	NGRFCDAYYLWTTR-VLWGXROKSA-N	668.912	3.462	0	1	KGAF	
COc1cc(CN(C)[C@@H](c2ccc(Cl)cc2)[C@H](C)C(=O)O)ccc1OCCn1c(=O)ccn(C)c1=O	1772587384	NYDPODMAXLHQFA-BXKMTCNYSA-N	515.994	3.182	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@H]5[C@H](C3=O)[C@H]3CC[C@H]5O3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	1772610383	SNFQYGHOTDNAPO-ACAIXUKVSA-N	696.709	3.004	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H](O)[C@@H]([C@@]5(C)CC[C@H](C(C)(C)O)O5)[C@@]4(C)CC[C@@]34C[C@@]43CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@@H]1O	2356583881	LMXZSKHOEAQAHJ-QSAOTLHGSA-N	636.867	3.288	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356640249	UGXWWFQLBWKALP-AUAHOFGGSA-N	557.695	3.321	0	1	KGAF	
COC(=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)C(=O)[C@@]2(O)CC3=C4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356802119	RWNBUBZSZJCPTC-MZYPKWHWSA-N	542.581	3.021	0	1	KGAF	
CCCCCC1=C2N=CC=C2CN1O[C@@H]1[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]1O	2356876163	ZHYPIVWETQVEQE-JNECDHAISA-N	676.675	3.428	0	1	KGAF	
CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21	765511	NRMBXIPOAOONIZ-CTNGQTDRSA-N	502.681	3.016	0	1	KGAF	
COc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1	4500090	RMZFBQCNGXIWOD-FTJBHMTQSA-N	515.610	3.270	0	1	KGAF	
COc1ccc([C@@H]2Oc3ccc4cc3[C@H]2C(=O)N2CCCCNCCCN[C@H]4CC(=O)NCCC2)cc1	13370468	INJJYAJWOISOND-VCTRFXNDSA-N	506.647	3.055	0	1	KGAF	biogenic
CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C	14943015	OOOXXPKYELPWCH-YTCPBCGMSA-N	618.779	3.153	0	1	KGAF	
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)CS[C@@H]2CCOC2=O)O1	26190104	XAXUUHRSYQHGOZ-PCBNFVQQSA-N	552.636	3.423	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@@]3(=O)OCc4cccc(CCC(=O)OC(C)(C)C)c4O3)O2)c(=O)[nH]c1=O	26734579	GBAQJROIWBIAHA-QBTRFUAWSA-N	520.475	3.307	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCN(CCN3CCOCC3)CC2)c(F)c1	27705287	CTEVYPNDEWWZDP-PDDLMNHVSA-N	603.780	3.038	0	1	KGAF	
CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CCC1	44305787	DUSMRMPLECSLRG-NGDRWEMDSA-N	615.750	3.084	0	1	KGAF	
CN1CCN([C@@H](C(=O)Nc2ccc(NS(C)(=O)=O)cc2C(=O)c2ccccc2)c2ccccc2)CC1	45350471	SUSNZABWYKSXAH-RUZDIDTESA-N	506.628	3.216	0	1	KGAF	
COC(=O)N[C@H]1CC[C@@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1	49695410	HKHJJBDBPGVVKN-BVXNIFABSA-N	546.659	3.221	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CNC)CC3)cc(-c3ccccc3)n2)CC1	49746358	KQIGSADDMXCJMD-MHZLTWQESA-N	622.767	3.229	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(S(=O)(=O)c2cccc3cccnc23)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	49872014	VBXNXLBIEHWXSR-LZSJSZSESA-N	713.901	3.209	0	1	KGAF	
CC[C@H](C)[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC)NC1=O	73168598	QTYKFOHHZIMYIT-SBPKXREESA-N	536.717	3.143	0	1	KGAF	
CCCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C	95548757	BAPKJWYALIHUTH-UCSFFQSWSA-N	791.077	3.335	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95606381	KSMBSRZMXQIWHU-ZONZEDDXSA-N	835.060	3.340	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C	95692655	FDHKBRYHKGCIFQ-IEGUWTFLSA-N	558.623	3.392	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc2c(NC(=O)c3cnccn3)cccc2C1=O	95837194	QUBNYOYZPRCGDK-RNHFSVANSA-N	509.651	3.461	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95861500	WSGLXHVFEUNDNP-LPOPLRKUSA-N	549.672	3.342	0	1	KGAF	
Cc1cccc2c1O[P@@](=O)(OC[C@H]1O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]1OC(=O)[C@@H](N)C(C)C)OC2	96902667	NPYWCCNPPLUOGS-GJNFYKBRSA-N	614.386	3.127	0	1	KGAF	
CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	101177819	UDRTUFZNVUDRLU-CWDIBNIISA-N	516.038	3.303	0	1	KGAF	
CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3nc4ccccc4o3)N(C(=O)c3coc4ccccc34)C2)n(C)n1	103239476	ZFIRUDXVIUCVFF-JPYJTQIMSA-N	540.580	3.199	0	1	KGAF	
N[C@H]1CC[C@H](Nc2nc(Nc3ccc([P@@](=O)(O)CP(=O)(O)O)cc3)c3ncn(C4CCCC4)c3n2)CC1	103261191	VTPXOIYVGVSQFZ-WOVMCDHWSA-N	549.509	3.398	0	1	KGAF	
O=C1[C@H]2[C@@H]3CC[C@H](C3O)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1	104387052	VKVBDORNIIAKBR-WPAXXXLJSA-N	508.688	3.227	0	1	KGAF	in-man
COc1cc2nc(N3CCC(CNC(=O)c4ccncc4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	105135918	FPURGCYWRHGLOS-UHFFFAOYSA-N	547.660	3.113	0	1	KGAF	
C[C@@H](CCC[C@H](CO)COS(=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]1C[C@H]3O	118936756	KAOLEMQCYWHOJQ-PUHIOAGOSA-N	532.740	3.182	0	1	KGAF	endogenous,in-man
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC	169331132	BHWORCLSCSDDIS-VJBGVNKVSA-N	778.001	3.039	0	1	KGAF	
CS(=O)(=O)c1ccc([C@@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)cc1	169354652	WDQQGNUJUAWECX-DXBVXKBHSA-N	500.636	3.355	0	1	KGAF	
CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(OC(F)F)cc3)c2)c2cnc(N)nc21	169708069	KAKRZWFIZLMCHQ-UHFFFAOYSA-N	510.501	3.150	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)Cc2cn(c3ccccc23)[C@@]23C[C@H](NC1=O)C(=O)N1[C@@H](Cc4ccccc4)C(=O)N(c4ccccc42)[C@H]13	196024440	OPQHNERZELMQDK-ISTYLNHASA-N	849.005	3.046	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@@H](c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1	222080228	DADUQVGIFPOINK-NRFANRHFSA-N	632.639	3.457	0	1	KGAF	
COC(=O)C1=C2[C@]3(OC(C)=O)C[C@H]4C[C@H]5[C@@H]3CC[C@@H](C)N5[C@@]24[C@H]2CC[C@@H](O)[C@@H](OC)[C@@H]2[C@H]1C(=O)Oc1ccccc1	255266186	SPFNGNCLOZYRQT-OOHASQQISA-N	565.663	3.041	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1	299811696	RSWCRIZKTCXEMI-JGMVBGSMSA-N	662.784	3.445	0	1	KGAF	
O=C(NCc1ccccc1)Nc1ccc(NC2=NC=N[C@@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@H]23)cc1	299838316	UOIQPVBUBCCGJD-URLMMPGGSA-N	557.699	3.316	0	1	KGAF	
C[C@@H]1C(O)=N[C@H](CCCNC(=N)N)C(O)=N[C@@H](Cc2ccc3ccccc3c2)C(O)=NCC(O)=N[C@@H](Cc2ccc(O)cc2)C(=O)N1C	328577280	DOIPLWFMCRABRU-YGLGWZAOSA-N	658.760	3.386	0	1	KGAF	in-vitro
CC(C)C[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@@H](C(C)C)NC1=O	473091483	YSVXHIUKDPBLJU-VEISPFHOSA-N	710.920	3.330	0	1	KGAF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C[C@H](C)O1	586969889	PRNMPIXNHQTVPB-ROUUACIJSA-N	554.698	3.433	0	1	KGAF	
CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587372564	FKDFRIZLIFJPEX-KTIWRFAQSA-N	511.527	3.352	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC	587583432	WGLBNOBWWDTNFA-KMRXNPHXSA-N	545.504	3.123	0	1	KGAF	
O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCN(c2cc(O)nc(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1	653803726	SGBHZWYQHKEXJT-WCYRKSIYSA-N	615.712	3.398	0	1	KGAF	
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CC(=O)OC[C@H]1O[C@@H](n2c(SCc3cc4cc(Cl)ccc4oc3=O)nc3cncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	71318038	IEXQNFOQPOZYCD-GBEXAXCTSA-N	603.009	3.202	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1	82199305	UFFDFDKHEFWHTR-ZCYQVOJMSA-N	514.619	3.480	0	1	KGAF	
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CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1	150549804	QABZKUPOTSMQRW-CSYVQODNSA-N	903.138	3.388	0	1	KGAF	
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Cc1ccc(-n2nc([C@H]3CCCN(S(=O)(=O)C4CC4)C3)cc2NC(=O)c2cnn3cccnc23)cc1	204779154	KHBGODHLUMDHHZ-SFHVURJKSA-N	505.604	3.147	0	1	KGAF	
CC(C)NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc2c1CCN2	221700180	DYFDKIHVZPKYEV-UHFFFAOYSA-N	537.646	3.091	0	1	KGAF	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@](C)(C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O	238758408	LQBAMYJPZPRLPU-QLVCEJRUSA-N	777.902	3.132	0	1	KGAF	
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CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(N3CCN(C)CC3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204982	MUUUINZCVWNNKS-RQSLGCGOSA-N	629.762	3.336	0	1	KGAF	
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CC(C)[C@@]1(c2ccc(Cl)cc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289393	CWANTMGAYBDCSW-YQEJNGIQSA-N	617.022	3.240	0	1	KGAF	
O=Cc1ccccc1Oc1ccccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587309607	XLIGXMUTOCYDFP-ZRNVJYDMSA-N	642.613	3.242	0	1	KGAF	
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Cc1c(O[C@H](C)[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCC3	587315977	PRRQKWJHOQGRBA-LSJWTYBASA-N	702.709	3.026	0	1	KGAF	
CN(C)c1ccc([C@@H]2CC(=O)C[C@]3(N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)[C@@H]2n2cncn2)cc1	962970306	RSZALSZLELGVHG-HFPSYUQMSA-N	515.948	3.458	0	1	KGAF	
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CC(C)(C)OC(=O)N1CCC[C@@H](COC(=O)N2C[C@H]3[C@H](CNC(=O)c4ccc5nc(O)oc5c4)[C@H]3C2)C1	1857748559	JDALEHPCRNASDD-OWYHZJEWSA-N	514.579	3.225	0	1	KGAF	
CCC1([C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C2=C3[C@@H](C=C(Cc4ccncc4)CC34CCCC4)C(=O)O2)CCCC1	2356344485	KRDDQHZTYSKLAL-SZPPGTLESA-N	712.866	3.210	0	1	KGAF	
C[C@@H](CCC(=O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O)[C@]4(C)C(=O)O	2356560522	UAIKPCUNQQGWIG-LCWZANETSA-N	636.823	3.042	0	1	KGAF	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@@]1(C)O	2356614803	IJVMAHVXIZKYBM-DQMGDLDZSA-N	729.949	3.017	0	1	KGAF	
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@@H](O)[C@]34O[C@@H](C[C@H](C)[C@H]3[C@@]12C)[C@H](C(C)(C)OC(C)=O)O4	2356643929	MNFVVTDCAGCQMF-UWSNUFAISA-N	720.897	3.234	0	1	KGAF	
CC(=O)O[C@@H]1C=C(C)C=CCNC(=O)C=C[C@H](C)[C@H](C(C)C)OC(=O)C2=CCCN2C(=O)c2coc(n2)CC(=O)C1	2356653069	ZPSONGUXJXUVBP-PYHHMDQSSA-N	567.639	3.230	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccccc2)NC(=O)CN(C)C(=O)[C@H](CCc2ccc(O)c(Cl)c2)NC1=O	2356839413	LUFQICSUKUWVRP-BBSPSDCMSA-N	876.452	3.234	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3Br)N(C(=O)c3cnccn3)C2)c1	785140	UPZJVPBVLPNVRP-NFBKMPQASA-N	525.403	3.364	0	1	KGAF	
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	20150824	NUGKYDROHPXWAX-MTPWMDRRSA-N	526.611	3.021	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@@H]2CC(=O)N2CCOCC2)cc1	26181598	WEZCXOSTNFUHCF-DEOSSOPVSA-N	630.192	3.011	0	1	KGAF	
O=S1(=O)[C@H](Cc2ccccc2)[C@H](OCc2cncs2)[C@H](O)[C@@H](O)[C@@H](OCc2cncs2)[C@H]1Cc1ccccc1	27085421	XLBGSVYCWSFTSF-NIVXRMQLSA-N	586.757	3.443	0	1	KGAF	
COc1ccccc1N1CCN(C[C@H](O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(C)=O)C3)CC1	28455934	UOANLNCCXWZSES-QHCPKHFHSA-N	615.516	3.251	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(CC(F)(F)F)S(=O)(=O)CC2	42965485	GLEZETRPRUIAGJ-AHKZPQOWSA-N	622.710	3.386	0	1	KGAF	
COc1ccc2nc(SC[C@H]3O[C@H](n4cnc5c(NC6CCCC6)ncnc54)[C@H](O)[C@@H]3O)sc2c1	49015163	MELCKADWXXEMCY-YHFKFMBFSA-N	514.633	3.211	0	1	KGAF	
CN(Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2C)C[C@H](O)c1ccccn1	49793430	CREJFNMGTZPNLC-VWLOTQADSA-N	546.027	3.122	0	1	KGAF	
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	95610144	TYLVGQKNNUHXIP-BHBQQBKQSA-N	811.881	3.165	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C	95692508	FDHKBRYHKGCIFQ-BSRJHKFKSA-N	558.623	3.392	0	1	KGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl	95886454	XQNRAEHEBWFOEQ-YXPKMTABSA-N	505.974	3.327	0	1	KGAF	
CCCC[C@H](NC(=O)Nc1cccc(NC(=O)Nc2ccccc2C)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@H](C)CC	96300234	MCVGZZQKUJHFRV-IKCXRYJBSA-N	722.844	3.286	0	1	KGAF	
Cc1cccc2c1O[P@](=O)(OC[C@H]1O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]1OC(=O)[C@@H](N)C(C)C)OC2	96902666	NPYWCCNPPLUOGS-MQZSQGTPSA-N	614.386	3.127	0	1	KGAF	
COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1	101729505	NBJXNCDEKOQBAB-REHPLAKNSA-N	573.646	3.073	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104356623	WKNFBRYTBQQQJD-LOSJGSFVSA-N	557.091	3.449	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)C(=O)c1ccccc1	104564191	DTGQSDVZMFEONW-KCHLEUMXSA-N	535.685	3.045	0	1	KGAF	
CCOc1cc(CCNC(=O)[C@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)ccc1OC	104630061	REVACEXHPCFMQP-ILBGXUMGSA-N	534.613	3.051	0	1	KGAF	
CC[C@H](COC)Nc1nc(N2CCCN(C(=O)c3ccc4[nH]nnc4c3)CC2)nc2cc(OC)c(OC)cc12	105125697	ODVAQEWEYQFVFR-GOSISDBHSA-N	534.621	3.108	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150537301	NNNUTEPNNOOBRI-VIILGPODSA-N	908.151	3.182	0	1	KGAF	
COc1cc(OCc2csc(N3CCN(S(C)(=O)=O)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1	205701888	GTGOGXREKPCZFR-UHFFFAOYSA-N	576.682	3.338	0	1	KGAF	
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	238761778	AMUBZPULDIMIKH-IPHOSXNJSA-N	520.707	3.120	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2NC1=O	238777604	QXFNIDXRPPEGFB-OPFNNZRBSA-N	654.853	3.073	0	1	KGAF	
CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1	253639092	WYUGQOIRDIKGIM-HDJSIYSDSA-N	508.446	3.168	0	1	KGAF	
COCCNc1nccc(-c2[nH]c([C@H]3OC[C@@](C)(C(=O)NCC4CC4)CO3)nc2-c2ccc(F)cc2)n1	253664422	JLUQARFDELIKJX-VJXHGUGDSA-N	510.570	3.309	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O	255221855	JUMRSGDJJITQFW-UANGLOFJSA-N	738.956	3.408	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC	299876385	FPHOCESLAMQPCV-HQAQVQPGSA-N	501.649	3.135	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(N)ncc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586910606	IULIYKZBUVGION-FCAKPLADSA-N	584.758	3.445	0	1	KGAF	
CCOC(=O)CCC(=O)CC[C@@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281786	JPGQVPNDJSCHDM-VPBDRAKDSA-N	757.583	3.247	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c[nH]nc2-c2ccc(Cl)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286802	TUFNXWMOFRUTOV-PDOHALIKSA-N	657.459	3.334	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H]([C@@H]2CCCN(c4ccc(C(F)(F)F)cc4)C2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289675	QOABHDLKDHGRHM-ZGWVBLSPSA-N	673.637	3.200	0	1	KGAF	
COC(=O)[C@@H](C[C@]1(c2ccc(OC)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)c1ccc(OC)cc1	587307232	LUNPUQBUBNBGGR-CCSKTLOFSA-N	744.746	3.156	0	1	KGAF	
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(c1ccc(O)cc1)=CO2	587358814	QLNLUZPRKSRGEQ-RJBDVAGGSA-N	674.630	3.112	0	1	KGAF	
CCn1cnc2c1c(=O)n(CC(=O)n1nc(-c3ccc(C(F)(F)F)nc3)cc1OC)c(=O)n2Cc1ccccc1	587868743	ROJQZMXQCPYRNN-UHFFFAOYSA-N	553.501	3.054	0	1	KGAF	
Cc1ccc(NC(=O)C(=O)[C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccccc2)cc1	653733728	VMPBMDOOOUZJKU-RIRHMXKASA-N	580.685	3.345	0	1	KGAF	
COc1ccccc1-c1csc2nc(N3CCO[C@@H](C(N)=O)C3)nc(N3[C@H]4CC[C@H]3CC(OC)C4)c12	653756177	AEUAYRDWDYTYDL-CKJXQJPGSA-N	509.632	3.204	0	1	KGAF	
Cc1ccc(S(=O)(=O)NNC2=C[C@]3(CCC2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc23)cc1	962719288	SXFOZVFTAZIWSJ-IRLDBZIGSA-N	513.513	3.498	0	1	KGAF	
C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34[C@@H]3NCCc4ccc(O)cc43)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	963352610	MOIQGZOPNPNCPW-BQHVLHFKSA-N	523.670	3.292	0	1	KGAF	
COc1ccccc1[C@@]1(c2ccc(CN3CCN(C)CC3)cc2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21	963512596	XLTDDRYLZJKEIU-FREGXXQWSA-N	501.627	3.347	0	1	KGAF	
CC(=O)O[C@@H](CC1=CC(=O)OC1)[C@]1(C)[C@@H]2CCC=C(C)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@]1(C)O	2356335787	CXZGGRDSOZLEIU-JKTSTMIISA-N	520.619	3.424	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	2356346932	FEOBQIPLMOWNTB-PCISDIKNSA-N	858.098	3.489	0	1	KGAF	
CO[C@@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@@H](CCC(=O)c1ccc(OC(C)=O)c(OC(C)=O)c1)O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356444722	GJGVQYBUBAVMPV-BHSVGCCNSA-N	846.788	3.207	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H]([C@@H]6C=C[C@](CCCN)(c7cnc[nH]7)[C@@H]7NC(=O)C8(CCCC8)[C@H]67)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)([C@H](O)CO)[C@@H]5CC[C@]43C)[C@H]2C1	2356508303	TYQDNYREVPOGAJ-YWFPCWQSSA-N	979.266	3.461	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@H](COC(C)=O)[C@H](COC(C)=O)[C@]2(COC(C)=O)[C@H](OC(=O)c3ccoc3)C[C@H]3[C@@H](COC(C)=O)[C@@]2(OC3(C)C)[C@]1(C)O	2356560706	BYBJUXIBJSBJBJ-UYHUKJOKSA-N	722.781	3.182	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C[C@@]3(O)[C@H](C(=O)[C@@H]2OC(C)=O)C2=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]2[C@]13C	2356597676	PYPSEKRVSQOCAG-LHCRNCJCSA-N	526.582	3.451	0	1	KGAF	
CC1=CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	2356598210	IUYCNXIIKHNHTO-SQDXSFQASA-N	750.967	3.377	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N[C@@H](C)C(=O)O)c(=O)cc1[C@H](NC(C)=O)CC2	2356716741	WUCOFTIWHPDPQZ-HTAPYJJXSA-N	569.655	3.425	0	1	KGAF	
C[C@@H]1CC(=O)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	2356792632	JZAARKDAHJJANM-QBPKDAKJSA-N	602.589	3.001	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H](CCc1cc(OCCO)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)[C@H]1CCCCC[C@@H](CO)C1	2356872611	LRNQLLNAKOCGKS-RKXAALHLSA-N	573.707	3.477	0	1	KGAF	
O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O	169304415	XFBWGEOVHHJLHJ-WDYNHAJCSA-N	588.749	3.294	0	3	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1	755941	XEUFRUWVVCBLBP-PQHLKRTFSA-N	586.689	3.213	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2	756135	LAWCVHKRWGICLK-RBISFHTESA-N	520.674	3.209	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1cccc(O)c1)NC(=O)OC(C)(C)C	14943106	KOHJMQXAUBCBFT-QEGGNFSNSA-N	559.704	3.275	0	1	KGAF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O	27325171	PXCULGMOGVUPCB-YRIIQKNPSA-N	571.682	3.180	0	1	KGAF	
Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)ccc2n1	27562541	SBMURNDVYPIYGE-NRFANRHFSA-N	606.039	3.151	0	1	KGAF	
COC(=O)[C@@H]1[C@H](OC=O)[C@]2(O)c3c(OC)cc(OC)cc3O[C@]2(c2ccc(OC)cc2)[C@H]1c1ccccc1	43024417	HMAGEEKSMOZIOP-LUQUYTNASA-N	520.534	3.316	0	1	KGAF	biogenic
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3[C@H](OC)CO[C@@H]3C2)cc1	72113477	IWIKROLTWKFTIX-LTRWVDLRSA-N	590.739	3.233	0	1	KGAF	
COc1ccc(CSC[C@@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1	95615066	DHUFMXQAHWQVFA-MLMSKLGMSA-N	742.986	3.240	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95853773	QLQVUMCVDZIASW-BXOOBUKZSA-N	631.773	3.345	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@H]1CO2	95892886	CMDXATVLXHEPLP-FJIJXJHWSA-N	512.582	3.443	0	1	KGAF	
C[C@H]1CN(c2ccc(C(=O)N3CCC[C@@H]3C(N)=O)cn2)CC[C@@H]1C(=O)COc1cccc2ccccc12	96283482	UOVRUCQCDIYKSY-NGYIFUPDSA-N	500.599	3.435	0	1	KGAF	
CCCC[C@H](NC(=O)OCc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)CC	96300227	WBAMACIAISAPNG-GNRCSDHFSA-N	737.855	3.391	0	1	KGAF	
CC(=O)C[C@H]1O[C@@H](Oc2c(-c3ccc(OC(C)=O)cc3)oc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	96902172	ASLFDLAUZYNCOH-BWEQVBEUSA-N	726.640	3.114	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1cccc2ccccc12	103238506	HJGQHTBMGRNGFC-UZEXBNKTSA-N	597.508	3.107	0	1	KGAF	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC12C[C@H]3C[C@@H](CC(CNC(=O)[C@@H](N)Cc4ccc(O)cc4)(C3)C1)C2)C(=O)O	150548412	LKWCNTPKRBURFF-UOSROSGQSA-N	664.869	3.405	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCN(CCN)CCO)cs1	163588677	OOJRCOFOLADLSQ-HHHXNRCGSA-N	660.797	3.337	0	1	KGAF	
O=C(Nc1ccc(Cl)cc1)[C@H]1[C@@H]2C(=O)N(CCN3CCCCC3)[C@H](C(=O)NC3CCCCC3)[C@]23C=C[C@H]1O3	169302973	XBNKEGBHBSCOGY-LPSUVQJGSA-N	541.092	3.364	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(C)C	201543582	ZSLNEXZMZRVHHL-FFIZALLVSA-N	765.009	3.190	0	1	KGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NS(=O)(=O)CCN3CCOCC3)no2)cc1C#N	214822858	XDLWHZZHADLPLV-XMMPIXPASA-N	537.642	3.301	0	1	KGAF	
COC(=O)Nc1ccc2c(c1)NC[C@@H]1CCN(C1)C(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1	222146705	XJRDDTBJTZWHCY-NRYCPCGZSA-N	617.070	3.419	0	1	KGAF	
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CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O	299808724	ZRNXEMIDBIPJDC-RWUDSGPMSA-N	825.990	3.222	0	1	KGAF	
COC(=O)C[C@@H]1[C@]2(C)[C@@]34C[C@@]1(C)[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@@H](OC(C)=O)[C@@]13O[C@](C)(O4)O[C@@]21CC[C@]1(C)[C@@H]3CC(=O)O[C@H]1c1ccoc1	299847237	YPMCZGZXAYJNQF-RHPQJCCASA-N	686.707	3.439	0	1	KGAF	
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CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Cl)cc(Br)c4[nH]3)CC2)CC1	586954923	BECYHETYIPKVDZ-UHFFFAOYSA-N	518.865	3.292	0	1	KGAF	
Cc1cc(Br)cc(C)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283858	WLVYHNYXVOYALX-FHYWUJKBSA-N	629.456	3.017	0	1	KGAF	
CO[C@H](c1ccccc1)[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307438	JOQLCPLLHIXEIW-FKESJRFOSA-N	642.657	3.179	0	1	KGAF	
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Cc1cccc([C@@]2(C(C)(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587311225	PLICDMIULPMFMM-PMZIPTTOSA-N	592.641	3.146	0	1	KGAF	
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CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1cccc2ncsc12	961784352	MVQHRHNLYGKKHW-CCDWMCETSA-N	514.607	3.077	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@](c2ncco2)(c2cc(F)ccc2F)N1	963727962	DYOBVKNFXDMQRM-IBGGVINMSA-N	519.504	3.277	0	1	KGAF	
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CC(=O)O[C@@H]1[C@@]2(OC(C)=O)C[C@](C)(OC(=O)c3cccnc3)[C@H](OC(=O)C(C)C)[C@@H]2[C@@H](OC(C)=O)[C@@]23CO[C@]1(C)[C@@H]2[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)C(C)C)C3=O	1772645768	JMIBWMIZLGTXNX-ZQZXFBPFSA-N	827.877	3.264	0	1	KGAF	
CCCn1c(O)nc2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Br)cc5)CC4)cc3)[nH]c2c1=O	1857592213	YOLUYNYFTNDDTR-UHFFFAOYSA-N	587.500	3.171	0	1	KGAF	
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CC[C@H](C)[C@@H]1NC(=O)C2(CCCC2)NC(=O)[C@H](CC(C)C)NCCOc2ccccc2C=CCNC1=O	1857743604	KWYCJKRVGBHBOZ-RSEQLOHWSA-N	512.695	3.173	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)=CC)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)C[C@@H]4C(C)(C)C[C@@]3(C)[C@@]1(C)C[C@H]2O	2356613603	ROAOAOLBVDEIGY-SXRLBYHISA-N	963.168	3.468	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]34C)C2(C)C)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O	2356632505	LZWQMJKDWBMYDJ-WQKKWGNLSA-N	809.003	3.063	0	1	KGAF	
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC1=O	2356761325	XYNAVBNWRSKIDD-VAWVGNFVSA-N	712.977	3.382	0	1	KGAF	
COC(=O)[C@@H](CS[C@H]1c2cc(CON)nc3c(N)c(Cl)c(N)c(c23)N1C)NC(=O)c1ccc(Br)cc1	2356843777	NPEUTWIDFIJTKV-PEBXRYMYSA-N	595.907	3.359	0	1	KGAF	
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	8586078	LIOKMIQQPDDTNO-FCEKVYKBSA-N	604.752	3.413	0	1	KGAF	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(N(Cc2ccc3ccc(C(=N)N)cc3c2)S(C)(=O)=O)CC1	28714204	DNUNOPNQOVKCRF-UHFFFAOYSA-N	565.117	3.401	0	1	KGAF	
N=C(N)c1cccc(OCCN(Cc2cccnc2)C(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1	29399867	LVDADRJPEQRJGJ-UHFFFAOYSA-N	529.622	3.401	0	1	KGAF	
COCCOC(=O)N(C)[C@@H]1CCC[C@H]([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1	29567490	RMIHUCKIXBQQLS-YZUZCNPQSA-N	534.631	3.367	0	1	KGAF	
CCOC(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	36191193	WCLMPLYVIIQBDV-PBIKNJLJSA-N	629.799	3.026	0	1	KGAF	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O	36330735	YREHJIJTACGDHN-GOTSBHOMSA-N	534.723	3.229	0	1	KGAF	
CS(=O)(=O)c1ccc([C@@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1	40567791	WDQQGNUJUAWECX-XFAFFCHDSA-N	500.636	3.355	0	1	KGAF	
CN1C[C@](C)(NC(=O)Nc2cccc(-c3nnnn3C)c2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O	42834008	OTSUKARJPJAFRM-IDOVBLGQSA-N	550.639	3.302	0	1	KGAF	
Cc1cc(NC(=O)NCCN2CC[C@@H](NS(=O)(=O)c3ccc(Br)cc3)C2)c2ccccc2n1	49605070	JLWLTAHQSRGULW-GOSISDBHSA-N	532.464	3.480	0	1	KGAF	
Cn1c(N2CCCN(CCCN3c4ccccc4COc4ccc(C(C)(C)C(=O)O)cc43)CC2)cc(=O)n(C)c1=O	71318725	XURYOEGYBXTQTO-UHFFFAOYSA-N	561.683	3.079	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccc(C)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	72134232	SMQGERICWVQOAC-WENCSYSZSA-N	631.773	3.345	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5CN(C(C)=O)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1	72170815	GDJZKLPFWZVQTH-MOZWKJSSSA-N	588.613	3.369	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	82165294	VWKBGANTVCSYDJ-UDZXTKBFSA-N	520.674	3.172	0	1	KGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	82209024	LPJSVEKCYWVVRT-MRLUPLGUSA-N	531.694	3.393	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C	95689482	XWLPDPDFVWQKHJ-FHAGJXEFSA-N	525.650	3.225	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1cccc2ccccc12	95818424	SUQKGVARFDJMIR-DFIYOIEZSA-N	509.607	3.087	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95850783	VVANIYUOJDKOTI-KFDHSVMUSA-N	575.622	3.447	0	1	KGAF	
CCC[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939070	OLXHCSMVOYEFNM-BIYCFNCWSA-N	601.748	3.351	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2	104338953	DWLHALBLKGTDBF-ZTCOLXNVSA-N	592.803	3.499	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O	104342712	AVPQQKKLQYNKPL-YTMVLYRLSA-N	607.752	3.328	0	1	KGAF	
CN1CCN(Cc2cc(Cl)c(F)c(CNC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Nc3cn(C(N)=O)c4ccccc34)c2)CC1	148148336	RIJHBQGVXFXDDG-DVECYGJZSA-N	588.059	3.369	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	165787840	LLZXFIZWHFAINQ-JSOSNVBQSA-N	756.967	3.343	0	1	KGAF	
C/C=C(\C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C\C[C@H](O)[C@@H]1C	169291796	JUJXAYASADIXIM-QXWSRHJUSA-N	826.045	3.238	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2cccnc2)[C@H](C)[C@@H](O)[C@]1(C)O	169345425	KJLQQOXZWMAYGF-JXIXSXHNSA-N	928.244	3.043	0	1	KGAF	
COC(=O)[C@@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccc3ccccc3n1)N(C)[C@@H]2c1ccc2ccccc2n1	169360398	UHYKARPTRKJNJF-SKTIGWRFSA-N	538.604	3.344	0	1	KGAF	
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	169360873	TYLVGQKNNUHXIP-XTSAHDJPSA-N	811.881	3.165	0	1	KGAF	
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COC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(N[C@@H](O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O)C(=O)OC	169712657	MSEUGHRAKBZSLP-DRWHSKMPSA-N	967.090	3.448	0	1	KGAF	
CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)[C@@H]3C[C@@H]3O[C@]32[C@H]1O	255234961	MKTMIPAPOLDOQT-SSSCZGPGSA-N	502.648	3.202	0	1	KGAF	
CCOC(=O)C1=C(Nc2cccc(C(=O)OCC)c2)C(=O)N(c2cccc(C(=O)OCC)c2)[C@H]1C(=O)OCC	299821636	KDFWNKJFENPUSC-HSZRJFAPSA-N	538.553	3.248	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2	299886611	XLPVUCHTIMFRMF-BYXVTNLJSA-N	630.833	3.359	0	1	KGAF	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2c(O)nc(O)nc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O	587257917	TYJCQZSEBHQCNA-HHRRLQASSA-N	811.927	3.439	0	1	KGAF	
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O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2ccc(F)cc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289080	BTWMMQXMQZJIEI-QVOCDDILSA-N	634.584	3.118	0	1	KGAF	
CCc1oc2ccc(C(C)=O)cc2c1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313087	AZZPADYSCDVXBA-KRTLBNQGSA-N	646.645	3.323	0	1	KGAF	
C[C@@]1(c2cn(CC(=O)O)nn2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21	962476110	QUUBSWFORPVHAV-GIGWZHCTSA-N	539.548	3.282	0	1	KGAF	
CC(=C[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N1C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@@H]1C	2356334735	MKLRYAAAEOCPFI-LZVKGNEYSA-N	641.547	3.008	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@@H](C)O)c3)O2)cc(OC)c1O)[C@H](CC(=O)O)Cc1cc[nH]c(=N)c1	2356342973	HJOBAQYBXWCCHH-YZQWQDKJSA-N	712.841	3.125	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@H]3[C@@](C)(O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)CCC[C@]43C)[C@]2(C)C1	2356366995	UINXADINCBSUJA-MLDLSZHASA-N	796.992	3.198	0	1	KGAF	
CN(C)c1ccc(C(=O)N[C@@H]2CC(C)(C)[C@@H]3C[C@](C)(O)CC[C@@]32CCC(=O)NCCN2CCOCC2)cc1	2356516463	YUPHCPRFPDDUPD-CYZBZIJESA-N	528.738	3.047	0	1	KGAF	
CC1(C)C[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)C[C@]2(C)[C@H]1CC[C@]1(C)[C@H]2CC=C2[C@@H]3C[C@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]21C	2356576307	VTAJIXDZFCRWBR-PTJRFCDOSA-N	808.959	3.067	0	1	KGAF	
Cc1cc(Oc2cc(-c3cc(=O)c4c(O)cc(O[C@@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc4o3)ccc2O)c(C(C)C)cc1O	2356593341	ICDSELIXFBKIOM-JTODZQAJSA-N	610.568	3.072	0	1	KGAF	
CC=CC=C[C@@H]1O[C@](O)([C@H](C)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)[C@@H](O)[C@@H](O)C1(C)C	2356641140	FINYNECBRYBQJR-FPLXCXNQSA-N	659.817	3.132	0	1	KGAF	
C[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C	2356692886	ODTTULMJKJGJMN-GZKFCXRHSA-N	638.883	3.128	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](C2=C[C](N)NC=C2CC(=O)N2CC(CNC)C2)[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356812520	YVCWIKDHDWPYMV-XBVPFSNISA-N	657.788	3.165	0	1	KGAF	
Cc1cc(C)cc(C2=C3N=CC=C3CN2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H](COC(=O)[C@H](C(=O)O)[C@H]3NCCC[C@@H]3CO)[C@H](O)[C@H]2O)c1	2356815341	CQDAMASOMBAZBB-RNSVFIJHSA-N	823.852	3.208	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc(Cl)c(C(=O)O[C@H](C)C(=O)NCc3ccco3)c2)c(=O)n(-c2ccccc2)n1C	6144242	IQHXEPTZLFGNRW-QGZVFWFLSA-N	573.027	3.393	0	3	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	61947896	ODDCKWVMRJKSCO-PDSXEYIOSA-N	513.595	3.024	0	3	KGAF	
Cc1cc(C)cc(C(=O)OCCN(C)[C@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)c1	96020480	LLABBFLKCGBOBU-QHCPKHFHSA-N	565.618	3.265	0	3	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	200548905	ISFAOTMJGZASNV-QESAQDPVSA-N	505.656	3.357	0	3	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21	763260	OCOAKHQJIZQCQX-HSZRJFAPSA-N	512.651	3.339	0	1	KGAF	
O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccc(O)cc1	787358	SSPGTTRMHDUOIQ-RRPNLBNLSA-N	569.102	3.449	0	1	KGAF	
CCN(C[C@@H](O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ncnc2nc[nH]c12	22935813	VOUVNDMJFACZAW-QHCPKHFHSA-N	507.589	3.226	0	1	KGAF	
CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)[C@H](Cc2ccccc2)NC(=O)CN[C@H](Cc2ccccc2)C1=O	26575795	OUIAKBNPNUTXHE-NBRFXYHLSA-N	735.930	3.152	0	1	KGAF	
N=C(N)NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCCN1	36285334	AIBOPTDBFGOAQA-YXOGWZJSSA-N	584.765	3.459	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O	36330754	IISMMMUDJAXNCM-UPVQGACJSA-N	502.656	3.132	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O	66077634	VDAXJVDOQRUPPG-FODFUQNVSA-N	516.686	3.285	0	1	KGAF	
COc1ccc(-n2c(C)nc(C(=O)NC[C@@H](O)CN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1	72106703	ZRKUUMSDPNAGPU-JOCHJYFZSA-N	512.054	3.372	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C	82165252	ZCQKTUKBRYKQDW-ILBGXUMGSA-N	500.684	3.366	0	1	KGAF	
COc1ccc(CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	95542060	AJVLLGWDFJYUDZ-MYOMABOUSA-N	855.990	3.189	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1	95609734	HCQSWAXEJLAQFZ-QHDLJYJXSA-N	791.007	3.161	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2	95709399	OLXAFIGJOPTJGQ-LJKQEARRSA-N	553.637	3.018	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95808117	CQTMRYBSHCQYHQ-DDFCPOBKSA-N	675.812	3.408	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95823198	LNVPLDSXTNAJPQ-YTNVWYNJSA-N	709.863	3.476	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95837014	JIVQHRCMRGEILI-LLJLJFOGSA-N	509.603	3.085	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccc(C)cc4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95845851	SMQGERICWVQOAC-XJGOYTCSSA-N	631.773	3.345	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95859799	SZFXRUSIRBLMNX-XHNVNVPESA-N	508.619	3.348	0	1	KGAF	
COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1	95893251	VRPVHEJOGHTQDQ-FBILRYNDSA-N	537.613	3.470	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN(C)C	104944833	YPJBUISNVAJOHF-KRWDZBQOSA-N	570.512	3.409	0	1	KGAF	
CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCC6(CO)CC6)ccn5)n4)ccc3[nH]2)CC1	144204070	YHBLDKGGKIRSCS-UHFFFAOYSA-N	513.602	3.302	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150552357	ZEIRAGBDQDJMBJ-RLRPUUNHSA-N	874.097	3.478	0	1	KGAF	
CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)OC[C@@]4(C(=O)[C@H](OC(=O)c5ccccc5)[C@H]5C[C@](C)(OC(C)=O)[C@@H]5[C@@H]34)[C@H](OC(C)=O)[C@@H]12	169300869	HVQVEQMVCYOICQ-FUZRJGHVSA-N	726.772	3.301	0	1	KGAF	
COC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)cn1	169354399	BJGPRBGISPJUMJ-OAQYLSRUSA-N	663.553	3.256	0	1	KGAF	
N=C(CCSCC(=N)SC(=N)NC(=O)[C@@H](O)c1ccccc1)SC(=N)NC(=O)[C@@H](O)c1ccccc1	169698057	IOTMKOYLHQWJHO-OALUTQOASA-N	546.700	3.100	0	1	KGAF	
COC(=O)Nc1ccc(-c2cnc([C@@H]3C[C@H](C4CCN(S(C)(=O)=O)CC4)CN3C(=O)c3ccc(C(=N)N)cc3)[nH]2)cc1	207279707	KOIMGTSUDSAIRP-DHLKQENFSA-N	593.710	3.414	0	1	KGAF	
COc1ncc(-n2nc(C)c3c2C(=O)N(c2cc(C)c(=O)n(C)c2)[C@@H]3c2ccc(Cl)cc2)c(OC)n1	220138955	FUOUPXXFTDVPGM-HXUWFJFHSA-N	506.950	3.398	0	1	KGAF	
Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)CC2CC2)c1=O	221072665	MUXRRJTXHDUNKD-UHFFFAOYSA-N	515.614	3.265	0	1	KGAF	
CC(=O)O[C@H]([C@H]1C[C@@H](C)[C@H]([C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC=C4[C@]2(C)C(=O)O)C(=O)O1)C(C)(C)O	255280481	XICMFBNYVUYHRX-FOKFKTMJSA-N	692.843	3.115	0	1	KGAF	
CCCN1CO[C@@H]2[C@@H](C)[C@@H]1[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O)[C@@H](C)[C@H](O[C@@H]1C[C@](C)(OC)[C@H](O)[C@@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O	299805046	GZXCXGYLXDXFCM-DISLBDJVSA-N	789.061	3.293	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@@H](C)c3nnc4ccccn34)c(=O)cc1[C@H](NC(C)=O)CC2	504248779	CDSBQNSPONLXMF-HTAPYJJXSA-N	586.649	3.195	0	1	KGAF	biogenic
COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(C(=O)N6CCN(CCO)CC6)ccc5[nH]4)[nH]c23)cc1	586954010	XMKOMQJTZKQMKM-UHFFFAOYSA-N	574.663	3.271	0	1	KGAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)cc2F)c1	587144111	PQIXSZYHRNXUPX-UHFFFAOYSA-N	518.545	3.493	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(c4ccc(Cl)cc4Oc4cc(O)cc(O)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286717	SJHMBMLQATXLPJ-YXVLOYDISA-N	679.030	3.010	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(C4(C(F)(F)F)CC4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291779	RWYCIZRUGBQHLZ-KMXQDNLBSA-N	630.568	3.231	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CC4(CCCCC4)Oc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312586	AQJBPHWYMGVMQR-HAGJMFOQSA-N	632.662	3.277	0	1	KGAF	
C[C@]1(c2coc3c2cc(O)c2ccccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315588	MYLSFNPXJJATPN-RRCJXQQSSA-N	642.613	3.416	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(O[C@@H]2O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	587408783	OHFKNRGHNFFTDQ-FWSCNAAJSA-N	741.702	3.102	0	1	KGAF	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@@]2(C)[C@@]12CO2	587610941	RKPCYEKZESVCSO-LGYRKFOYSA-N	592.641	3.296	0	1	KGAF	
C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCc2c([C@H]3CO3)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)NC1=O	587627775	JSPFJQQIMMIQQS-HTGGGBPZSA-N	645.601	3.488	0	1	KGAF	
CCOC(=O)CC[C@]1(c2ccc(F)c(C)c2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961946025	ADHREPXDFQLVHT-DWDWHFOYSA-N	589.664	3.413	0	1	KGAF	
CN(C)c1ccc([C@@H]2CC(=O)C[C@]3(N[C@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)[C@H]2n2cncn2)cc1	962646793	XJDGPBYUYKVPRK-ALJFMCDRSA-N	529.519	3.425	0	1	KGAF	
COC(=O)C[C@H]1C(=O)N(Cc2cccc(C(F)(F)F)c2)C=C[C@@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12	963474080	UJUZPYNZWIPLOS-XHNVNVPESA-N	518.488	3.249	0	1	KGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(Br)cc(OCC(=O)O)c3)CC2)cc1	1772575995	HEGPIPBYFYKJPN-UHFFFAOYSA-N	513.410	3.211	0	1	KGAF	
CCS(=O)(=O)c1ccc([C@H](NC(=O)NC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1	1857555511	LSYMIBYPOVQXMU-INIZCTEOSA-N	541.470	3.401	0	1	KGAF	
O=C(O)c1cn([C@@H]2CCCC[C@H]2n2cc(C(=O)O)c(=O)c3cc(N4CCNCC4)c(F)c(F)c32)c2c(F)c(F)c(N3CCNCC3)cc2c1=O	1857589637	VMQNTBHAFRWZGX-FGZHOGPDSA-N	698.674	3.445	0	1	KGAF	
O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3oc(O)nc23)CC1	1857769243	HACFIQPIDCCMMT-HXUWFJFHSA-N	507.616	3.447	0	1	KGAF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C[C@H](c2cc(=N)[nH]cc2CC(=O)N2CCC2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356292605	IAZGXGOASOYQLF-BJEYHHSBSA-N	585.657	3.423	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)N[C@H](Cc2ccc(OCC=C(C)C)cc2)C(=O)N(C)[C@H](C)C(=O)O[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N1C	2356515477	QETFLADPCPUPIM-LQNMHIQJSA-N	759.945	3.443	0	1	KGAF	
CC(C)CC(=O)c1c(O)cc(O)c(C[C@]23OC[C@H](O)[C@H]2c2c(O)cc(O)c(C(=O)CC(C)C)c2O3)c1O	2356589491	ZTVUGOZNKOVPKI-IUGBQFMMSA-N	516.543	3.478	0	1	KGAF	
COC(=O)C1=C[C@@H]2[C@H](C[C@H](OC(=O)C=Cc3cn(C)cn3)[C@@]3(C)C=C[C@@]1(O)O3)C(C)=C[C@@H](OC(C)=O)[C@@H]2C(C)C	2356639803	DTXPJIMFCRPUBR-RRBXFTBISA-N	554.640	3.278	0	1	KGAF	
CCC[C@@H]1OC(=O)[C@H](CC)[C@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)[C@H](C(=O)O)[C@H](O)C=CC=CC=CC=CC=C[C@@H]1C	2356697683	MBANWYVGKOASTB-YKONMUPBSA-N	622.796	3.362	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O	786633	PCQNRMSDYNTMOP-FQLXRVMXSA-N	570.690	3.156	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CCCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1	14949587	ORFFWAWVEJAVBU-SPHOGXRMSA-N	560.736	3.063	0	1	KGAF	
NC(=O)CC[C@@H](NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	28761542	ZMSAGJWMPYKHKK-ZRRKCSAHSA-N	609.616	3.446	0	1	KGAF	
CC(C)C[C@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O	28966054	GUCGCZADXZBWLB-HWVUQVAQSA-N	613.844	3.145	0	1	KGAF	
CN[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1	64726034	ICZPJFGVMHFQHA-VYCLJVNGSA-N	512.654	3.219	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236650	WDPPQEJFZLZMCJ-ZEYPLWLESA-N	535.110	3.029	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(F)cc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95537885	RWORBJFJIAKQQQ-GGFBQSEFSA-N	841.938	3.400	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H](C)[C@@H](OC)CN(C)C3=O)c1	95690380	CTXMNAKEZUVJQX-KERYWQKISA-N	610.733	3.466	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95824217	MWCVFAIKIBHHKS-WNGDZKDKSA-N	643.719	3.134	0	1	KGAF	
CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]34O[C@@H]4C(=O)O)[C@@]12C	137268635	MYIIZRCOTDMMDC-WNGDLQANSA-N	532.586	3.210	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150562663	LHABXBWIIYUERU-WJEZPDPISA-N	882.028	3.143	0	1	KGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](COC(=O)Nc7ccccc7F)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2	299848526	JXTZPVUZLNJZPG-STEAHANUSA-N	892.024	3.017	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cccnc2Oc2ccccc2)C1	299879897	LKNORQBVYQYLSZ-DFZDUAMZSA-N	528.609	3.411	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cnccc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586905907	ABUDAZSKPKVSNB-OPLWTLMUSA-N	537.657	3.355	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587207034	ZTUNLJWUFDNAPB-KDGKORCUSA-N	575.622	3.283	0	1	KGAF	
Cc1cc(Br)cc(C)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284145	WLVYHNYXVOYALX-PZXWAXCLSA-N	629.456	3.017	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc4cc(C(F)(F)F)ccc4n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291330	ZNCMPMHMIJXJDH-QYTFUOJBSA-N	641.551	3.204	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CC2CCCC2)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311340	QTAUFVYRNHKPMT-NDEKLWFNSA-N	604.652	3.372	0	1	KGAF	
COc1ccc2c(c1)[C@]1(C[C@H](c3ccccc3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313313	FXHGOJHDUFIMHF-IMZOXLESSA-N	670.667	3.324	0	1	KGAF	
CCc1cc(CC)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(CC)c1	587313850	WDDGOYAFUGAOBG-LMWQPGMKSA-N	606.668	3.324	0	1	KGAF	
O=C1NCN(c2ccccc2)C12CCN(CCc1cc3c(O)nc(O)nc3nc1-c1ccc(F)cc1)CC2	587370133	UGQYFUPVMRBUFR-UHFFFAOYSA-N	514.561	3.213	0	1	KGAF	
CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCOCC4)cn3)c(=O)c3ccccc23)c(O)c1	587671423	WCKVGOGTNZAVEG-UHFFFAOYSA-N	535.626	3.020	0	1	KGAF	
CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCOCC3)cc2)n(CCCC)c1=O	653822801	CDLMXVINGGJMMH-UHFFFAOYSA-N	552.720	3.124	0	1	KGAF	
C[C@H](NC(=O)CNC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	653850975	HNFBDDTWKBWYQO-WXVAWEFUSA-N	598.656	3.154	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1ccccc1OCCCCO	963700407	DQMIPAZXVGVOII-KLJDGLGGSA-N	504.583	3.041	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@@H](C(=O)N[C@H](C)[C@@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(OCc3ncccn3)cc12	1772633880	LOJBCJLLPUCZPJ-QFVAJXNXSA-N	571.465	3.296	0	1	KGAF	
C[C@H](NC(=O)c1cnn(-c2ccccc2)c1N)c1ccc(C(=O)N[C@@H](CC2CCCCC2)C(N)=O)cc1	1857609105	JDMAKKYOOXRRPK-UUOWRZLLSA-N	502.619	3.500	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@@H]2OCCN[C@@H]2c2cccc(C(F)(F)F)c2)cc1F	1857638968	LYMPFPNZOWWYPE-SJORKVTESA-N	522.477	3.124	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NCCN1CCOCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1	1911572062	KINLLXRTIWEFKR-IZZNHLLZSA-N	557.679	3.246	0	1	KGAF	
C[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]23CC[C@]1(C)OC3=O	2356524494	GQIGTWDQVFHWNU-ICLZDIIZSA-N	750.967	3.052	0	1	KGAF	
COC(=O)C(CCC=C(C)C)=C1[C@H]2[C@H](O)C(=O)[C@H]3[C@](C)([C@@H](O)[C@@H](OC(C)=O)[C@H]4[C@@H](C)[C@@H](O)CC[C@]43C)[C@]2(C)C[C@H]1OC(C)=O	2356720741	IGKNMILCWNUNMK-VWOFPESESA-N	618.764	3.446	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C(=O)[C@@]23CO[C@@](C)([C@H](OC(C)=O)[C@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)c5cccnc5)[C@@H]4[C@@H]2OC(C)=O)[C@@H]3[C@@H]2[C@H]1C[C@]2(C)OC(C)=O	2356770804	IKSFPUKDOHSFJX-PKROOXRNSA-N	755.814	3.332	0	1	KGAF	
C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1	66167218	GGQZATUPSKWRKH-BZJQYQKQSA-N	510.606	3.108	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(N)=O)ccc1O2	768102	UUFPADLXWOPZKT-ZCYQVOJMSA-N	521.614	3.077	0	1	KGAF	
COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	2492732	WQXRNTLIIRSWIX-RUZDIDTESA-N	523.630	3.107	0	1	KGAF	
COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4356379	LZBNSJSSFBNVTQ-MUUNZHRXSA-N	579.694	3.308	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC(C)(C)c1nc(Cc2ccc(C(F)(F)F)cc2)no1	14944808	LMGAVKSWOBWZTJ-IBGZPJMESA-N	570.461	3.249	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)c1c[nH]c2ccccc12	26182874	IWJBUWXMLZSQJS-IZZNHLLZSA-N	526.593	3.127	0	1	KGAF	
CN([C@H]1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1)S(C)(=O)=O	28527395	SKFDJABSNXEKAA-JIZBBPSKSA-N	664.272	3.179	0	1	KGAF	
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3nc4n(n3)S(=O)(=O)c3ccccc3N4C)cc2)cc1	28948710	AGVWHIHKGVMYRK-UHFFFAOYSA-N	524.584	3.023	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CSC)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O	29551710	ZIBFDAZSPSCLFW-GOTSBHOMSA-N	559.666	3.262	0	1	KGAF	
CC(C)(C)CCN1C(=O)[C@@H](C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@H]2CCCCCC[C@@H]21	44431704	CBAWUMZXSRNJMP-HFSMHLIXSA-N	552.719	3.374	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc5cccc(OC)c5o4)CC3)nc(NC[C@H](C)O)c2cc1OC	82118392	GJIOOQACSKGPBE-INIZCTEOSA-N	521.574	3.157	0	1	KGAF	
CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1c(F)cccc1F)CC3	82201345	HURIEZJBEPOTOZ-MRXNPFEDSA-N	527.572	3.010	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1	82236125	IFFUHCDIAPUJGS-VPUSJEBWSA-N	520.674	3.254	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)[C@H]4CCOCC45CCCC5)[C@H](O)[C@H]3O)c2c1O	85511438	JIBBJONESPBTGE-RJKKFTPGSA-N	632.703	3.022	0	1	KGAF	biogenic,in-vitro
CCCC[C@@H](N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O)[C@@H](C)CC	95538497	FYNOOCOLTPIGMJ-CNCKBNBHSA-N	823.992	3.221	0	1	KGAF	
COc1ccc(CN2CC3(CN(C(=O)Cc4ccncc4)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc1	95666279	WYNBCLJGAUHMET-AREMUKBSSA-N	512.610	3.452	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1)O2	95819370	JOPAXEBPAKBGEG-OWOAZTCBSA-N	570.712	3.373	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95848453	MPBVMMWROKAOHT-FHAGJXEFSA-N	607.776	3.019	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@H]1CO2	95889353	JBTIQANUJJTSSX-HARLFGEKSA-N	515.994	3.012	0	1	KGAF	
NC(=O)O[C@@H](CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1C(F)(F)F	113413053	GCPCDABXSOXIND-IRXDYDNUSA-N	595.884	3.260	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@@]5(N(C)C)C4)cn3)nc2n1C1CCCC1	118727752	SRXMHCDCBDEWCA-XHCCPWGMSA-N	502.623	3.163	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CCOCC1	169702132	YRDWNESAGCXMTG-VJTSUQJLSA-N	664.608	3.228	0	1	KGAF	
CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2CC2)cc(N2CCCC2=O)c1	222479560	JWXULNOLEDFXNH-VMPREFPWSA-N	576.719	3.365	0	1	KGAF	
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2ccccc2NC(C)=O)[C@@H]1O	238754164	MCWZFHUTIWENCO-WBZJAZHOSA-N	561.635	3.450	0	1	KGAF	
C[C@@H]1C[C@]2(C(C)(C)O)CO[C@]3(O2)[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	255254908	ONGQZGJDTPJPGP-SYUBYSSYSA-N	620.824	3.123	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O	257797407	ZSGIZQTTWRMUOQ-OVQWBMSOSA-N	795.020	3.135	0	1	KGAF	endogenous,in-man
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCSC)C(=O)N2	299880922	NCGONILAFIGUQZ-OUIFVKKZSA-N	598.766	3.231	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@](C)(N)c5ccc(S(=O)(=O)O)cc5)[nH]c4c3)cc2)CC1	586958280	HFSNLLLGBSAOAB-GDLZYMKVSA-N	562.696	3.074	0	1	KGAF	
CN(C)S(=O)(=O)c1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1	586977367	FXDNWOOKFTXTEV-ZDUSSCGKSA-N	518.231	3.286	0	1	KGAF	
Cc1ccc2c3c(cc(-c4cccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c4)nc13)-c1ccccc1C2=O	587103009	URCQPSYTGXTSHC-QFIPXVFZSA-N	515.547	3.029	0	1	KGAF	
CC[C@@]1(c2ccc(OCC(C)C)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308435	NXRLZGPGWKBAED-WVTCYKEDSA-N	622.667	3.236	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@]23F)N1	587713364	CQEWCMLETYRSPA-LYFZAMFYSA-N	608.520	3.383	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2cccc(C3=NC(C)(C)CO3)c2)cc1	587934209	DPCQXIYXYIPWOM-ZSISLLEZSA-N	760.701	3.451	0	1	KGAF	
CC(C)(N[P@@](=O)(OC[C@H](CO)CCn1cnc2c(O)nc(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1	1772606891	ZZIABAVPCUVNMC-VDSJFRCVSA-N	584.570	3.428	0	1	KGAF	
CC(C)[C@H](N)C(=O)N(C)[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)C(=O)O	1857553187	PGJOFLCRPUXKDY-NWVWQQAFSA-N	540.661	3.058	0	1	KGAF	
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CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)[C@@H]4CCOCC45CCCC5)[C@H](O)[C@H]3O)c2c1O	2356741428	KYRKNGNCCZPHDJ-IPTOLISOSA-N	616.704	3.317	0	1	KGAF	
COC(=O)[C@]1(Cc2ccc3c(c2)C[C@@H](OC(C)=O)C(C)(C)O3)OC(=O)C(O)=C1c1ccc(OC(C)=O)cc1	2356786406	AQBHBPBJANNJKW-SKCUWOTOSA-N	524.522	3.238	0	1	KGAF	
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CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C	26258031	BYZVEFKGXBGMQU-KJHMZRPRSA-N	691.892	3.186	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C	26949303	RMHRIQDSVYDAED-XVAIZKMESA-N	695.817	3.463	0	1	KGAF	
CCCC[C@@H](CC)CNC(=O)C[C@@H](NC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)O	27083170	VLPCGCZDGREOFJ-WWUMMRACSA-N	684.724	3.137	0	1	KGAF	
Cc1cc(N)cc(C)c1S(=O)(=O)CC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@@H]21	27189224	YMSAOHMKFPUFAI-AOFUFZEESA-N	665.809	3.237	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N[C@H](C(=O)OC)c4ccccc4)cc3)cc2n(CCC)c1=O	28567495	PHXQVZQTFURMLL-VWLOTQADSA-N	532.597	3.388	0	1	KGAF	
O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCNCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O	28641943	SCTQSPKGLHYWMF-UHFFFAOYSA-N	577.685	3.434	0	1	KGAF	
CC(C)[C@H](NC(=O)Oc1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C	29554377	OCHFAWGHABHHRI-KURKYZTESA-N	503.493	3.202	0	1	KGAF	
Cc1cccc(S(=O)(=O)N[C@H](Cc2ccc([C@@H]3CC(=O)NS3(=O)=O)cc2)c2nc3ccccc3[nH]2)c1	36088844	SXGDVRXCZSTLAD-PKTZIBPZSA-N	524.624	3.024	0	1	KGAF	
C[C@H](NC(=O)C[C@H]1NCCc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	38154902	CFKSTPUYLNWQPP-XOHQIPOJSA-N	551.691	3.336	0	1	KGAF	
CC(C)C[C@H](O[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@@H](O)N[C@H](Cc1ccccc1)C(=O)O	58525357	OGATVNIGZXFFCD-BHIFYINESA-N	508.508	3.091	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)c3cc(Cl)ccc3OC)nc(NC[C@@H](C)O)c2cc1OC	82118693	NIWRTNLEJYFFHL-CQSZACIVSA-N	503.987	3.334	0	1	KGAF	
COc1ccc(CCN(C)c2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3ccc(F)cc3)n2)cc1OC	82140709	NAMBOTBCHMNFPR-UHFFFAOYSA-N	521.593	3.283	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)Cc2ccccc2OC)C1	82198861	XLWXGFDLQINOAA-VXKWHMMOSA-N	514.619	3.366	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	82236973	JYLNFTABVQAXLN-PNTFMKQHSA-N	527.065	3.209	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C	95693110	GMAYLDSADPOMGV-HOZJOUCCSA-N	512.607	3.368	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95855666	IRMPOCWSMNNYEQ-RWYJCYHVSA-N	623.700	3.306	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95861548	KUULAZFVSMPUFO-RPPIVITFSA-N	509.603	3.085	0	1	KGAF	
CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@H]5CC6C[C@@H]4CC(C(N)=O)(C6)C5)c4ccccc43)cc2)CC1	96269573	HWRSTJLFROXQGG-CMZVINFGSA-N	592.766	3.116	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1OC	104186704	GCJZURKIOSKWAM-ZCYQVOJMSA-N	545.478	3.312	0	1	KGAF	
COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1OC	104198550	VVHUXYRJYKQLAJ-LADGPHEKSA-N	531.053	3.211	0	1	KGAF	
NCCN(CCO)CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1	104961133	QCMHHRHMHQFFBX-HSZRJFAPSA-N	563.145	3.292	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c1OC(C)=O	150607610	YJESXMZSSZSLSB-XOVRNOQHSA-N	876.894	3.255	0	1	KGAF	
CNC(=O)NCCS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1	165035888	APPXSAORNVHTLE-UHFFFAOYSA-N	643.048	3.300	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21	165664468	BOGGISDUXXHOCD-DNZWLJDLSA-N	662.850	3.267	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C[C@@](O)([C@@H](OC(=O)c4cccc(F)c4)[C@@H]12)C3(C)C	169294802	OOOJPSFBMKYNLF-BRKAOKFASA-N	888.858	3.294	0	1	KGAF	
CCCO[C@H](CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCCN=C(N)N)C1=O)c1ccccc1	206906725	YJVUOLOUFSCBHJ-MPFGFTFXSA-N	558.727	3.350	0	1	KGAF	
CC(=O)N1CCN(C(=O)[C@@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1	207217457	ILQVKCYLMVUFPY-CQSZACIVSA-N	508.629	3.134	0	1	KGAF	
CC1CCC(NC(=O)[C@H](Cc2ccccc2)C[C@H](O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	219864596	WQBFAERWFDZSEQ-ANNOJEBVSA-N	503.621	3.178	0	1	KGAF	
O=C(Cn1cnc2ccc(-c3cccc(OC[C@@H](O)CN4CCc5ccccc5C4)c3)cc21)N1CCOCC1	220904326	ABTMEYFSZRGPKR-MHZLTWQESA-N	526.637	3.360	0	1	KGAF	
COc1cc(NCCN2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2	221681199	IKIOZWAHFRXAHL-UHFFFAOYSA-N	582.731	3.371	0	1	KGAF	
Cc1cc(Oc2cc(-c3cc(=O)c4c(O)cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4o3)ccc2O)c(C(C)C)cc1O	238733691	ICDSELIXFBKIOM-SQQOACJHSA-N	610.568	3.072	0	1	KGAF	
COc1ccc([C@H]2[C@H](C(=O)N3CCC=CC3=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2C(=O)N2CCC=CC2=O)cc1OC	238782958	NVDXDIYPYKVHGV-RLQUZOAZSA-N	604.656	3.473	0	1	KGAF	
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	255200958	BTPYUWOBZFGKAI-HWUYIIQOSA-N	620.824	3.121	0	1	KGAF	
Cn1c(=O)c2c(nc(Cl)n2Cc2cn(C[C@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)n(C)c1=O	299840017	USCURYKIFLGRCO-LOLUNWTRSA-N	700.089	3.192	0	1	KGAF	
CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@H]1OC(C)=O)Cc1c-3nc2ccc(OC)cc2c1-c1ccncc1	299856778	CBAXMVLNMOKXJQ-UHSQPCAPSA-N	527.533	3.082	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Cl)ncnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205773	UCEIATFABFWUSA-ZIACGZRISA-N	568.034	3.028	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(I)cnc(Cl)c2[nH]1	587231668	UKSOPWAIJYKERO-UHFFFAOYSA-N	775.078	3.416	0	1	KGAF	
C[C@@]1(c2cccc(-c3ccccc3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587309756	DVUZSWVUENJFBQ-LMQCMXTLSA-N	612.631	3.478	0	1	KGAF	
COc1cc(OC)cc([C@@]2(c3c(N)sc4c3CCCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587322630	WJWVSHAQULKRJY-JQCXTYNCSA-N	733.792	3.379	0	1	KGAF	
CS(=O)(=O)C[C@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587358892	FSQTZXLCHSHDJU-ISKFKSNPSA-N	504.557	3.234	0	1	KGAF	
COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@]6(C)[C@@H]5CC[C@@]41C)[C@H](C2)C3=O	587457120	ZMRBQQHIROMUHZ-GKHDUNLQSA-N	624.727	3.422	0	1	KGAF	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1	587789650	AHHICUSNVAEMBW-NYHFZMIOSA-N	544.425	3.498	0	1	KGAF	
COc1nc(N)nc2c1ncn2CC[C@H](CO)CO[P@@](=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1	1772607831	LZLCXDSKFUTMSB-SXFWNIHKSA-N	584.570	3.341	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCCNc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O	1857564457	ZDYIWDFMTLECCN-YTTGMZPUSA-N	831.935	3.088	0	1	KGAF	
C/C(=C/C=C\C=C\[C@H](C)C(=O)O)NC(=O)C[C@H](O)/C(C)=C\C=C\C=C(C)\C=C\C=C/C=C/CNC(=O)[C@H](CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857609855	QJHRJCZWJZGLQY-HPKZQXCOSA-N	742.907	3.055	0	1	KGAF	
CC(=O)OCC(=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[C@@]1(OC(C)=O)C[C@H]1C(=O)C(C)(C)C[C@@H]12	1857652742	OOIODIADTVHKHR-DJEIGJLDSA-N	656.725	3.353	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O	2356323102	IFGOPJQBSCYFNZ-CJTYGSKHSA-N	768.960	3.125	0	1	KGAF	
CC=C(C)[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)OC(=O)C(C)=CC[C@H](O)[C@H]1C	2356379860	JUJXAYASADIXIM-PCEHLUBBSA-N	826.045	3.238	0	1	KGAF	
C[C@@H]1O[C@](O)([C@@H](C)[C@@H](O)[C@@H](C)[C@H]2OC(=O)C=CC=C[C@@H](C)[C@@H]([C@H](C)[C@H](O)[C@H](C)[C@]3(O)C[C@H](O[C@@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)[C@H](C)O3)OC(=O)C=CC=C[C@H]2C)C[C@H](O[C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H]1C	2356695884	AINKKNUSCZUEJM-CRJHCDNXSA-N	997.226	3.338	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)N2CCC[C@@H]2[C@@H]2O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N21	2356721458	FJJIUHUJGHRNDZ-VLMLURGQSA-N	559.711	3.110	0	1	KGAF	
CC1(C)CC[C@H]([C@]2(C)OC(=O)[C@@]34[C@@H]2CC[C@]3(C)[C@H]2CC[C@H]3C(C)(C)[C@@H](O[C@@H]5OC[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]5O)CC[C@]3(C)C2=C[C@H]4O)O1	2356808909	ALGDYBGONRDVJC-QSPZFLEQSA-N	698.872	3.467	0	1	KGAF	
O=C(N[C@H](Cc1c[nH]c2ncccc12)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccccc1	40791290	RAESMYVKYOFPGB-FUHWJXTLSA-N	500.353	3.014	0	1	KGAF	
COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)NCC(=O)O)cc3)sc2n1	45290302	YKLGWSWDUMWHGE-QGZVFWFLSA-N	518.617	3.365	0	1	KGAF	
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CCCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	72177733	PFPDGTCGMHMTSH-SEFGFODJSA-N	507.023	3.174	0	1	KGAF	
COc1ccc(C2=NN(CCCCNC[C@@H](O)c3ccc(O)c(NC=O)c3)C(=O)[C@H]3CCCC[C@H]23)cc1OC	73258794	CYDUYTLCMWZTJY-WRALFONMSA-N	538.645	3.434	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OC[C@H]1CCCN1C	82084441	SMVGAQLDYIWGSO-GGAORHGYSA-N	510.616	3.057	0	1	KGAF	
COCCCN(C(C)=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	82180438	IUMVMCZLXCMYLW-SANMLTNESA-N	514.711	3.465	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC	82197119	IQZIYBILMCLBHE-ZWCUEREDSA-N	505.011	3.087	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1	82200165	KWYWGKKFLCXWDD-GOTSBHOMSA-N	528.583	3.415	0	1	KGAF	
COc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN)n(C)c4)n(C)c3)cn2)cc1	84688020	RFCKXDYJROJIKH-XBXARRHUSA-N	541.612	3.131	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O	95689054	PGMRKFIOHDIEMF-OSWQYVSFSA-N	501.599	3.417	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95700378	VVAWGODPWUSRRN-BVFVYWQFSA-N	539.654	3.298	0	1	KGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	95733146	DLWWRBINVHEARI-MHPIHPPYSA-N	504.587	3.145	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95834160	ZAXVHRFKUROQEE-RZIGYZOXSA-N	631.773	3.345	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2	95862142	DREOLLAWVILHHY-ANSQWYIGSA-N	599.710	3.405	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21	95892721	KUAQBUHJEIVZQC-ZWSUVBHBSA-N	521.618	3.196	0	1	KGAF	
CS(=O)(=O)NCc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2	101669881	MKEAWROWDNSFTN-UHFFFAOYSA-N	573.599	3.281	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4nccc5ccccc45)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	105126136	XOUIPBWPZDTVKR-UHFFFAOYSA-N	612.735	3.172	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150563260	JIDCQMLFDUZVGM-HFTFHDNMSA-N	908.151	3.229	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	169296309	DMXYGECZPMVYMX-GWRUIMLNSA-N	941.283	3.325	0	1	KGAF	
CNC(=O)[C@@H]1NC2(CCN(C(C)=O)CC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F	169700249	REHJJNQNQSNLAN-HWHXTQLESA-N	519.404	3.205	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C	169713257	OBRHZWCYAVPXND-CFFPPYQESA-N	837.028	3.388	0	1	KGAF	
CC(C)(C)OC(=O)NCc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1	205051311	SBFJJLYFBNHDSV-ZDLGFXPLSA-N	504.551	3.252	0	1	KGAF	
CC(C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@@]21C	238735282	WNEXVZHGKQKINC-PPBHIYEISA-N	590.735	3.085	0	1	KGAF	
CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H](C)CC	253643386	CLNVJQAYQULTSY-WODKUCBQSA-N	529.719	3.302	0	1	KGAF	
CC1=C(C)[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	255214220	GWYQGWNTTYSJEW-AXVQOOEUSA-N	632.835	3.383	0	1	KGAF	
CC[C@H](C)[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)/C=C/[C@@H]1C	255221130	JJEXXRLQYFLSMX-MZFRCESOSA-N	664.877	3.185	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC=Cc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1	299813577	WSIXKAHFCWLWHX-UPMWSNGQSA-N	693.823	3.200	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc(OC)c5ccccc5n4)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	299877493	HKEKDKMYMDVPLF-GCJKJVERSA-N	585.665	3.293	0	1	KGAF	
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cncnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	586999064	UHOFIOGKIUASAK-KGRBZTTASA-N	622.432	3.089	0	1	KGAF	
COc1ccc(-c2ccccc2)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587310013	ZFYDJRCPABBGML-ZRNVJYDMSA-N	628.630	3.313	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@](CF)([C@H](CC(=O)OC)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)CC2=O	587467801	UEMSWUVLZJJTPE-FTABFHMPSA-N	866.941	3.296	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C(C)C	587552703	BKUQJBCLSYPDOW-JRNBLUAISA-N	822.840	3.004	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(CCC(=O)O)c1ccc(C)cc1C	961792475	YPNWGYFEWKNUSN-HPSLPFNASA-N	557.647	3.103	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]1(CN1CCC(C(F)(F)F)CC1)c1c[nH]c(C=O)c1	963702536	KBOYVYDMNSKZLV-VWYPKUQYSA-N	598.622	3.459	0	1	KGAF	
C[C@H]1CN(C(=O)C(C)(C)O)C[C@@H](C)N1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1	1772602585	NMPCSALLBCPIRX-BGYRXZFFSA-N	558.687	3.390	0	1	KGAF	
O=C1[C@@H](Cc2ccccc2)N(S(=O)(=O)c2ccc(O)cc2)C(=O)[C@@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(O)cc1	1857638956	JIDIUFAYOFZXKK-VSGBNLITSA-N	606.678	3.069	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=O)[C@H](OC)[C@H](O[C@@H]2C[C@@H]3C[C@H](OC(=O)CCC)[C@]4(O)C(=O)O[C@@H](C[C@H](O)[C@@H]5C[C@H](C)[C@H](CC=CC=C[C@H](C)C[C@H](C2)O3)O5)[C@H]4O)O[C@@H]1C	1857743638	KIWWVCGNBUPTFW-SHTQUDPISA-N	794.932	3.166	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)=CC)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356333390	QVFHHHDKLVZEKJ-DHGOCOKASA-N	963.168	3.468	0	1	KGAF	
CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO[C@@H]6[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C)C(C)C	2356414644	MGUZJVLFKRISAO-ARCXVYLFSA-N	739.000	3.060	0	1	KGAF	
CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)C=Cc1cn(C)cn1)C[C@@H]1C(C)=CC[C@H](C(C)C)[C@@H]1C=C2CO[C@@H]1OC[C@H](O)[C@H](OC(C)=O)[C@@H]1O	2356482006	DWOIXRLFJBZDSB-ZYJXEACSSA-N	656.773	3.244	0	1	KGAF	
C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCOCC1	66157560	VEVCYJQRYNAVLD-CBBCSGBYSA-N	598.704	3.316	0	3	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]2(O)[C@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	100067019	AOUYWWJPLUTFAB-BKVQHDGSSA-N	586.634	3.396	0	3	KGAF	in-vitro
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1	777292	SDWOZTIUUHCFLI-URLMMPGGSA-N	572.731	3.443	0	1	KGAF	
CC(=O)N(CCCCNC(=O)[C@@H]1CSC(c2ccccc2O)=N1)CCCCNC(=O)[C@@H]1CSC(c2ccccc2O)=N1	25992058	LLLVWPRMQMUHDD-ZEQRLZLVSA-N	611.790	3.163	0	1	KGAF	
Cc1cccc(NC(=O)N[C@@H]2N=C(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3N(C)C2=O)c1	26825514	CNOGFXPZJZPWFQ-QFIPXVFZSA-N	506.607	3.419	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	26986359	QWAXKHKRTORLEM-LGAVRUEWSA-N	670.855	3.092	0	1	KGAF	
Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(N6CCOCC6)nc5)CC4)c3n2)c1	49757421	AVZGSICCQIZYHF-UHFFFAOYSA-N	556.671	3.104	0	1	KGAF	
CC(C)C[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C	86003493	KNWLTQIEQCDNSD-SPZUWTHGSA-N	534.701	3.379	0	1	KGAF	biogenic,in-vitro
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95774877	RHIGXZRNAAHAOD-LZJCXSABSA-N	523.630	3.014	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O	95834902	JHXJRFWOBYVITI-NXMSCROESA-N	519.639	3.188	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)c4ccncc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95834919	IGIPABHUNJZEMU-YZIHRLCOSA-N	566.680	3.183	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)O2	95853351	NWAFLBVTFDLZLX-APWUBMLTSA-N	580.748	3.449	0	1	KGAF	
O=C(NN1CCC(N(CCO)CCO)CC1)OC1([C@H]2CCC[C@H](c3cccc(F)c3)N2CS(=O)(=O)c2ccc(F)c(F)c2)CC1	96142706	DKYNIQXBBAYODT-FQLXRVMXSA-N	654.752	3.356	0	1	KGAF	
NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1	96915681	NGKGOYSNALACOZ-KNYYLJOQSA-N	650.824	3.433	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1OC	104214002	UKGABCHNVRTEHH-BDYUSTAISA-N	588.547	3.378	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1	104332060	DSJROGBDGFAQIX-NSOVKSMOSA-N	593.725	3.163	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@H]2CCSC)cc1	104365885	QFLZMEZUIVWNRF-RPWUZVMVSA-N	561.104	3.054	0	1	KGAF	
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	104369871	OVZIMEDUADJHPN-UPQSBBKOSA-N	512.643	3.014	0	1	KGAF	in-man
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621222	VYJYNJMUPFWQAB-RRPNLBNLSA-N	591.661	3.441	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@]2(C/C=C(/C)CCC=C(C)C)c3ccccc3N[C@H]12	150564006	ZEMLTJDQHNPHOS-PAKDPBLDSA-N	929.129	3.007	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)N3CC3)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccco3)C(C)=C1C2(C)C	169364728	GEJNNCGQWSALBO-CCADGANOSA-N	866.914	3.313	0	1	KGAF	
CN1CCN(CC(=O)Nc2ccc3c(c2)C[C@@H]2CC[C@@H](C3)[C@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1	195097273	UBWCFTVMEDMMPH-LLJLJFOGSA-N	523.124	3.059	0	1	KGAF	
CC(=O)O[C@H]1C[C@](O)(CO)O[C@@]2(C)[C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)[C@@]3(C)C(C)=CCC[C@@H]3[C@@]12C	238760215	HTLPOQVIZKATML-FCTNOIHXSA-N	594.661	3.402	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@H](C)[C@@H](OC(=O)[C@@](C)(O)[C@H](C)OC(=O)/C(C)=C/C)c1cc(OC)c2c(c1)OCO2	238787766	AENRKCLQOOLIEF-YWWZEZLXSA-N	622.664	3.238	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)CCCCC=CCCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C	253640044	TYPCHVOQBNWVPM-RIXYBJMCSA-N	795.923	3.228	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C5=C(CC[C@@H]43)[C@@H]3CC(C)(C)CC[C@]3(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC5)C2(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	255201903	CESLMJOIHBNCGO-ZQNCCZSQSA-N	750.967	3.098	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cccc(S(N)(=O)=O)c7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586911557	LRABVQSARPPARQ-HPUMIPRUSA-N	647.835	3.115	0	1	KGAF	
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ncc[nH]c-3n2)[C@@H](O)[C@H](O)[C@H]1O	586998468	KPKPYWNWEGGRSJ-VYOKSUKLSA-N	622.432	3.040	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(C)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128675	PMKZZXQXTHJWRK-QBCKSJLUSA-N	851.840	3.014	0	1	KGAF	
CC(C)[C@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281489	HEEXUMCKJCJSHR-CVIZDBQZSA-N	643.483	3.210	0	1	KGAF	
C[C@]1(c2cccc(CCC(F)(F)F)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288750	BGDKCPKJIHLDKZ-UGECXMDZSA-N	650.574	3.445	0	1	KGAF	
Cc1ccc(Cl)c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)nc12	587288827	BXVLJEBXNHACIJ-CCWOLWBXSA-N	622.026	3.147	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2ccc(I)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293677	NTQSJOMTJVGGIF-QVOCDDILSA-N	724.500	3.444	0	1	KGAF	
COc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C(C)(C)C	587307578	NKHXRJYCGSQXFE-CUNUCGBXSA-N	622.667	3.117	0	1	KGAF	
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	618006039	BTPYUWOBZFGKAI-SZPWIUJYSA-N	620.824	3.121	0	1	KGAF	
COC(=O)C[C@H]1C(=O)N(CCc2cnc[nH]2)C=C[C@@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12	962950930	FIXCGLZHAGAMPL-NBGIEHNGSA-N	518.536	3.053	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC1=O	2356327906	LFSLYDFQJRLEHP-MPJBSJSCSA-N	672.871	3.481	0	1	KGAF	
CO[C@H]1[C@@H](O)[C@@H](O[C@@H]2CC[C@]3(C)C(=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@]5(CC[C@@H]43)[C@H]67)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1	2356555076	IJURZYNOTGJREA-GHFAYPRPSA-N	778.933	3.232	0	1	KGAF	
CCCC(=O)O[C@@H]1C[C@H]2C[C@H](O)C[C@@H](C[C@H](C)C=CC=CC[C@H]3O[C@@H](C[C@@H]3C)[C@@H](O)C[C@H]3OC(=O)[C@@]1(O)[C@@H]3OC(=O)CCC)O2	2356585612	VTRLEAAMYYAHOD-JJYYJUPNSA-N	636.779	3.452	0	1	KGAF	
CC(=O)C[C@@H]1[C@H](OC(C)=O)[C@H](CO[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@H](Oc2cc(O)c3c(=O)c(-c4ccc(OC(C)=O)cc4)coc3c2)[C@@H]1OC(C)=O	2356735305	NGBAFYSTKQXCPE-YMWZNLGRSA-N	870.810	3.210	0	1	KGAF	
COc1cc(OC)c2c(c1)O[C@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)[C@H](C(=O)N(C)C)[C@@H](O)[C@@]21OC	2356870164	XOBIJETWWIODNM-QEYWMCFBSA-N	535.593	3.410	0	1	KGAF	
COc1cc(OC)c2c(c1)O[C@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)[C@H](C(=O)N(C)C)[C@H](O)[C@@]21OC	2356870165	XOBIJETWWIODNM-SSMJTAMXSA-N	535.593	3.410	0	1	KGAF	
CCOC(=O)C[C@H]1O[P@@](=O)(OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21	13561201	YOLJQHZMNWACNZ-CEIGINJQSA-N	512.839	3.180	0	1	KGAF	
COCc1cc(Oc2c(I)cc(C[C@@H](N)C(=O)O)cc2I)ccc1O	27564129	CGUKSZHLQJXXJP-CQSZACIVSA-N	569.133	3.495	0	1	KGAF	
Cc1c(CN(C)C[C@@H](O)c2ccc(S(N)(=O)=O)cc2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12	28822553	GKPDRNPEDFPWGR-JOCHJYFZSA-N	589.139	3.305	0	1	KGAF	
CCOC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc3c(Cl)c[nH]c3c2)C1	28826216	TYMLQLUKAZIRAK-BJKOFHAPSA-N	547.999	3.341	0	1	KGAF	
COC(=O)OC[C@]12C[C@H]3O[C@]4(O)[C@@H](O[C@H](C)C[C@@]45N=C(N)CS5)O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12CO	49932959	IJBGFUBKHPRTLJ-WDWZINAHSA-N	676.829	3.272	0	1	KGAF	
O=C(CCc1ccc(O)cc1)NCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1	58581725	IKAYYYUNFUAKCG-UHFFFAOYSA-N	540.620	3.423	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198125	YUNXTNFTMZNEBW-OJJQZRKESA-N	517.667	3.097	0	1	KGAF	
CCC[C@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1	82201472	JTCAEAPMWSABAB-ICSRJNTNSA-N	505.619	3.008	0	1	KGAF	
CCOc1ccc(CCNC(=O)[C@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)cc1	82214372	ANZRELLVSUHLFO-AOYPEHQESA-N	504.587	3.043	0	1	KGAF	
Cc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\OCC3(C)CC3)C(=O)Nc3cccc(Cl)c3)CC2)cc1N	84652208	HKDMLGUOJQXJFG-MDCBPPBZSA-N	575.135	3.499	0	1	KGAF	
Cc1ccc([C@@](O)(CN[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)Cn2cncn2)cc1	84707136	REXDMQBQSPHJGX-SONOPUAISA-N	581.048	3.483	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95565268	KSMBSRZMXQIWHU-IGZANMRMSA-N	835.060	3.340	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95826159	VJLRAPUULLUHLH-UETOGOEVSA-N	633.764	3.405	0	1	KGAF	
CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95859706	WFLFJSWGMBRYGM-LLBQEJIASA-N	566.721	3.107	0	1	KGAF	
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)NC5CC5)cc4)nc(N4C[C@@H]5CC[C@@H](C4)O5)c3s2)CC1	101306933	NLNIZBXJXWGGBP-VXKWHMMOSA-N	597.767	3.087	0	1	KGAF	
CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(Oc4ccccc4)c3)cc2s1	144115518	XXQLUKPZPCZZTM-JOCHJYFZSA-N	545.664	3.246	0	1	KGAF	
CC(C)CCNc1ncnc2c1nc(SCc1ccccc1)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O	169320635	DKEWECLZKUIHQW-QTQZEZTPSA-N	521.536	3.351	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccoc3)c3ccccc3)C(C)=C1C2(C)C	169366842	JKNUSPYZNOLBAF-MHHARFCSSA-N	843.879	3.329	0	1	KGAF	
CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)C[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	169373327	IYHBTOLHYLMVJH-QZHCFBADSA-N	715.922	3.036	0	1	KGAF	
Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)C2CCC2)c1=O	221072850	BGIAGLAAKACCKE-UHFFFAOYSA-N	515.614	3.265	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C)CC)Oc2ccc(cc2)/C=C/NC1=O	238765159	VNEXXKFUERBRNG-LGQNPVPDSA-N	631.818	3.370	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](C5=CC(=O)O[C@H]5O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C	238788932	AYQZTSSHVBADHQ-GMJHNSMZSA-N	584.662	3.365	0	1	KGAF	
CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)NC[P@](=O)(O)C[C@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1	253856337	YESRVWYRSOICAY-WSOBSPQKSA-N	669.760	3.265	0	1	KGAF	
C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(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@]3(C)[C@H]21	299808151	RQTXEZTYXQREQG-QRCCZIQQSA-N	620.824	3.121	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccccc4)c(F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289099	BYPLADQGEJNXIR-CUOCVEGISA-N	616.594	3.443	0	1	KGAF	
CCCOc1c(C)cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587306063	DLIKBXBDBMOHIF-PTQYOSPBSA-N	608.640	3.043	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@H](c4ccccc4)Oc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315052	LYHTUHIKKAQYQF-KZULIDFXSA-N	640.641	3.315	0	1	KGAF	
O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc(C(=O)O)[nH]c1-2	587524697	LLLXIBOFSLUKPP-AREMUKBSSA-N	502.435	3.107	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587557392	RKNUTANOCAFXHM-UHOBIDSMSA-N	902.930	3.340	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](n2cc(CN3C(=O)/C(=C/C=C/c4ccccc4)c4ccccc43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	653854608	UUWPCUOLIISNAF-GEHLOEJCSA-N	658.664	3.177	0	1	KGAF	
CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCN(CCCN(C)C)CC3)c(F)cc2c1=O	1772590911	YSRYWGYCRAFLDK-UHFFFAOYSA-N	517.552	3.053	0	1	KGAF	
C=CC(=O)N1CCC[C@H]1COc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)nc2[nH]cc(-c3cncc(NC)n3)c12	1857595760	OVZFGDLRGZEYKG-QHCPKHFHSA-N	596.696	3.425	0	1	KGAF	
CNC(=O)c1ccccc1N=c1[nH]c(Nc2ccc(C(=O)N3CCN(C(=S)SCCN(C)C)CC3)cc2)ncc1OC	1857618747	JIORUMFDOIOVJQ-UHFFFAOYSA-N	608.794	3.091	0	1	KGAF	
CCCC[C@@H](C[C@H](O)CCCCCCCCCCC(=O)c1c(O)cc(O)cc1O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356608682	SOXCKQVMWFZPNW-UHRMVDBRSA-N	586.719	3.013	0	1	KGAF	
CC=C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](C)C[C@@H](C)CCC)[C@H](C)OC1=O	2356629417	CUJBKWCXRLZJMY-XARPQQHWSA-N	699.890	3.004	0	1	KGAF	
CNC(=N)N[C@@H]1CCC[C@@H]2CC[C@H]([C@H](O)C[C@@H](CCc3ccc(O)c(OC4CCNCC4)c3)OC(C)=O)C[C@H]21	2356686257	YHEXWWWEENOIHG-HQPNRLEWSA-N	544.737	3.467	0	1	KGAF	
CC[C@H](C)C[C@H](C)C=CC(=O)O[C@@H]1[C@H](O)[C@@]2(CCC(C)=C[C@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@](O)(C(=O)O)[C@@]1(C(=O)O)O2	2356748398	BVWWWQRIGQHVCP-YBFDNCBFSA-N	632.703	3.342	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccc(F)cc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]12	2356774168	RYMDIDSCGVDVKK-DQHYPEPGSA-N	682.756	3.189	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)CO[C@@]3(O)[C@@H](C=C4[C@@H]5CC(=O)O[C@H](c6ccoc6)[C@]5(C)CC[C@@]4(O)[C@@]13C)[C@@H]2OC(=O)C(C)C	2356793852	KTIQWJJJVAHTCQ-GBJOTNAGSA-N	572.651	3.463	0	1	KGAF	
C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356835441	KRXFBWAVDGDSRN-IBFFHWDWSA-N	507.668	3.437	0	1	KGAF	
COc1ccc(C(=O)OCCCN(C)[C@@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)cc1OC	96020449	UWMIMZCBAPZGKC-JOCHJYFZSA-N	611.643	3.055	0	3	KGAF	
COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)cc1	758321	NLEUMFFTDKKTFE-SANMLTNESA-N	507.631	3.287	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(N)=O)ccc1O2	768074	DEFOATCSMIVONE-ILBGXUMGSA-N	520.630	3.381	0	1	KGAF	
CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	777822	YYQVHFKIMPEBNM-IZZNHLLZSA-N	577.751	3.296	0	1	KGAF	
CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(F)(F)F	5729403	BIDHEVOACWBNGV-OAQYLSRUSA-N	526.493	3.447	0	1	KGAF	
COC(=O)C[C@H]1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1	26185859	VIFUJJWPUCXRLN-NRFANRHFSA-N	575.112	3.325	0	1	KGAF	
O=C(N[C@@H]1[C@H]2CC[C@H](C2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	26473866	GQCWIZZVARXZGR-FCLIILHHSA-N	547.516	3.192	0	1	KGAF	
C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	27561082	AEWCNAURTILZJX-NDZUUTOVSA-N	648.760	3.316	0	1	KGAF	
CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O	28132947	YSDNTHYUFYFOEN-RBBKRZOGSA-N	566.659	3.347	0	1	KGAF	
CC(C)CCn1cc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O	29053548	PKNPUXNJTPBFHM-UHFFFAOYSA-N	536.657	3.261	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@H](O)CN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1	40951843	SQEHFDDHHDUNCK-SANMLTNESA-N	528.653	3.406	0	1	KGAF	
Nc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](COCc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O	44281319	AZIXNDKDTLENJY-HUBRGWSESA-N	581.555	3.424	0	1	KGAF	
COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	82130849	OXSZFSICEAJFGJ-LJQANCHMSA-N	506.607	3.063	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC	82236398	QQMGFEZRLWLBCZ-RPBOFIJWSA-N	526.703	3.363	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95846239	RNRGMNIDXDVDTM-DFIYOIEZSA-N	638.772	3.337	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95847375	QVGBRGZSFUIHFN-CBGDNZLLSA-N	530.588	3.166	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)CC1CC1	95847639	IWLVCZMDKVXRSC-DPOKWSEZSA-N	519.639	3.188	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@H]1CN(C)CC1CCCCC1	95855531	ICTRKSOOJQUIHO-JWZKTCGFSA-N	544.737	3.080	0	1	KGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCC4CC4)O[C@H]2CO3)cc1	95892865	IGRBOWQNYYEHHT-RSEQLOHWSA-N	507.587	3.244	0	1	KGAF	
CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CC[C@@H](C(=O)c3csc(CN4CCN(c5ccccc5)CC4)n3)[C@@H]21	96904370	HUYXCSSJQAYNQY-MHHVOYGZSA-N	530.716	3.117	0	1	KGAF	
CN1CCN(CC(=O)Nc2ccc3c(c2)C[C@H]2CC[C@H](C3)[C@@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1	101027573	UBWCFTVMEDMMPH-GGUMNFRJSA-N	523.124	3.059	0	1	KGAF	
CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccccc1	101294365	ALABQWJNSWBAKG-JOCHJYFZSA-N	517.629	3.368	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548477	ZSFOUYWMICBEIF-FTJBHMTQSA-N	555.672	3.465	0	1	KGAF	
CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cnccn3)C2)cc1	104584712	NLNJWWQXABBOBU-WEWMWRJBSA-N	516.642	3.294	0	1	KGAF	
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]3Nc3ccc(F)cc34)c3cc(F)ccc3N[C@H]21	238750060	VFABKFCAGLDENT-BJHDJDSNSA-N	700.746	3.328	0	1	KGAF	
CC1=C[C@@H](OC(=O)CNC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)C=CC=Cc2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O	253995006	BMOTVKZLRKTCNH-SAMKCILYSA-N	772.924	3.359	0	1	KGAF	
CC(=O)[C@]1(O)CC[C@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@@H](O)CC3=CC[C@@]12O	255249677	NXDYHYDLOHUSEW-WONIGMAVSA-N	510.627	3.095	0	1	KGAF	
CC(C)C[C@H]1CNC(=N)N1C[C@H](Cc1ccccc1)N(C)CCN1CCN(C[C@H](Cc2ccc(O)cc2)N(C)C)C1=N	299828127	HGZBQYDRJAWECA-DTXPUJKBSA-N	576.834	3.215	0	1	KGAF	
CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2CCCCN)cc1	299883251	QZUJJMHENUBGKJ-YDZBWFOPSA-N	577.770	3.398	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(Br)cnc(Cl)c2[nH]1	587041111	VNSBBCQTCOCXBY-WSMBLCCSSA-N	558.934	3.386	0	1	KGAF	
NC(=O)c1nnn(Cc2cc(Cl)c([C@@]3(c4ccc(Cl)cc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(Cl)c2)c1N	587282819	BXIRPZGMRCZHHB-XQPGHWCHSA-N	841.057	3.121	0	1	KGAF	
CCCOc1c(Cl)cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCC	587285274	QDYBEZWOGVRIDX-QSPQLFMXSA-N	659.084	3.478	0	1	KGAF	
CC(C)(C)OC(=O)N1CCn2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3cccc(c32)C1	587301649	JDLHYCFDUQSYPW-BYXPOVJDSA-N	716.740	3.343	0	1	KGAF	
Cc1ccc(-c2cncc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587303631	VNKOTCFBHWWUJI-CUOCVEGISA-N	613.619	3.008	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(OCc2ccccc2)c1	587306589	KGRZAHSGUQNIIG-BGQHGEOJSA-N	658.656	3.225	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2cnc(Cc3ccc(F)cc3)nc2)cc1	587947070	RJVMXBDGKGUXTD-RJVNQJJGSA-N	773.675	3.415	0	1	KGAF	
C=CN1CC[C@@H]([C@@]2(c3cccc(N(C)C)c3)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)C1=O	963727393	CNQLWKIPSBYYLM-ATIRDNPNSA-N	568.674	3.102	0	1	KGAF	
CO[C@H](CNS(=O)(=O)c1ccc(C(C)=O)cc1)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	1772657029	TXKKPTXYEBQDIH-BVIJCPSYSA-N	550.677	3.206	0	1	KGAF	
CN(CCN(C)c1nnc(NC(=O)Cc2ccccc2)s1)c1nnc(NC(=O)Cc2ccccc2)s1	1857552571	QDQIIMWFLSYGRJ-UHFFFAOYSA-N	522.660	3.325	0	1	KGAF	
CO[C@H]1[C@@H]2C[C@H]3C(C)(C)O[C@@](/C=C/C(C)(C)O)(C2=O)[C@@]32Oc3c(c(O)cc4c3C(C)(C)[C@@H](C)O4)C(=O)[C@H]12	1857752103	SBHILASQBFAISW-NRHQHQEYSA-N	512.599	3.489	0	1	KGAF	
N[C@H](CCC(=O)N[C@H](CS[C@@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C[C@H]1C(=O)OC2=C13)C(=O)N[C@@H](O)C(=O)O)C(=O)O	2356297525	VQWMGESNTDRWLJ-PGTLLWNGSA-N	722.861	3.130	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@@H]4CC[C@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC(=O)C(=CC[C@@H]65)[C@H]78)C4)[C@H](O)[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@H](C)O1	2356509575	UNJUDVUHGWTTMH-AVMULHINSA-N	967.112	3.373	0	1	KGAF	
COC(=O)C1=C2Nc3ccccc3[C@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@@H]6CCN6CC[C@]8(c9cccc(OC)c9N(C4)[C@]58O)[C@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23	2356549978	OAWSGPFBYAPTDU-DPUOBWLUSA-N	748.877	3.007	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2C[C@@]3(OC2(C)C)[C@H](C)C[C@H](O)[C@H](OC(C)=O)[C@@]3(COC(=O)c2ccccn2)[C@H]1OC(=O)c1ccccc1	2356598262	LBABJNNECHAMDZ-HRJBOVMDSA-N	595.645	3.282	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCCCN(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	2356661571	GWKMRXKCHRCYFQ-UKILVPOCSA-N	600.782	3.465	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O	2356865622	WCRCHLPWAKAILY-BAHKIWNRSA-N	868.111	3.115	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)[C@H](CO)CC1=CN[C@H](N)C=C1	2356867426	WRTGRNWNKCDQAH-GERRSGNJSA-N	604.656	3.262	0	1	KGAF	
CCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1	3988394	BYKBUQDQTLDNLE-KBPBESRZSA-N	500.558	3.085	0	1	KGAF	investigational
CCCN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](C)N)cc(N(C)C[C@H]2C[C@@H]2C)n1)S(C)(=O)=O	14961871	RSJGSKPMYGFGRC-LBVMUVSTSA-N	501.697	3.038	0	1	KGAF	
CC(C)(C)[C@H](O)C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F	26275378	ZVSVUBPVSZEOSK-CSILHSIFSA-N	609.617	3.253	0	1	KGAF	
N=C(N)N1CCC[C@H](C[C@H](NC(=O)CN2C(=O)CN(Cc3ccccc3)C(=O)[C@@H]2Cc2ccc3ccccc3c2)C(=O)c2nccs2)C1	26496799	AHUSMYLIXHLALB-POLDFPFKSA-N	665.820	3.442	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](NCc1ccc(Cl)cc1)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1	27549459	LNSBIIRHKIFEDU-JXHHNEAKSA-N	577.129	3.063	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@@H](C2CCCC2)CCN1C(=O)[C@H](NC(=O)[C@H](N[C@H](O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1	28100824	MMIPUVGFRDRMQF-HOIDDBBVSA-N	709.933	3.077	0	1	KGAF	
CS(=O)(=O)Nc1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1	28527804	IWMFSFRUELQRAL-UHFFFAOYSA-N	634.572	3.140	0	1	KGAF	
Cc1cc(=O)oc(C)c1C(=O)N1C[C@@H]2CN(CC[C@@H](c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@@H]2C1	64528436	NTXQSFSEZXNHJY-NXCFDTQHSA-N	541.714	3.106	0	1	KGAF	
Nc1nc2c(ncn2COCCO[P@](=O)(Oc2ccccc2)N2CCC[C@H]2C(=O)OCc2ccccc2)c(=O)[nH]1	72140777	UATFGVGRTQBXAA-HSAUTYGNSA-N	568.527	3.087	0	1	KGAF	
COC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2cnc(OCCCOCc3ccccc3OC)nc2)C2CC2)c1	82140259	AYPJRNHUBXTUNJ-MUUNZHRXSA-N	667.163	3.476	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C(=O)c3ccco3)C2)c1	82214027	FOKGZLLHYVKVQC-XZOQPEGZSA-N	508.571	3.464	0	1	KGAF	
CN1CCN(c2ccc(Nc3nc4c(Nc5ccccc5CN(C)S(C)(=O)=O)cccn4n3)cc2)CC1	96169693	DUEHFNZJWLDLBA-UHFFFAOYSA-N	520.663	3.360	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@@H](C)O)OCC	104644824	BKHYNQNHENFVCX-BVYCBKJFSA-N	512.584	3.233	0	1	KGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(NC(=O)c4ccco4)c(OCC(=O)O)c3)CC2)cc1	115249974	WUXXGWLNOBRLRZ-UHFFFAOYSA-N	543.598	3.293	0	1	KGAF	
Cc1oc2c(c1CC(=O)Nc1nc(-c3ccc(F)c(OC(F)(F)F)c3)cs1)c(=O)n(C)c(=O)n2C	139094756	YNQDIELZBNNYMX-UHFFFAOYSA-N	512.441	3.481	0	1	KGAF	
C/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(/C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1	169291818	GNRFSBPOFSPDNV-FIPDTXSWSA-N	826.045	3.238	0	1	KGAF	
CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H]1CCCN(CCO)C1)C2	169301872	WNAMEDIVXAAFJK-RIQGMHGPSA-N	557.801	3.312	0	1	KGAF	
O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1CCc1ccccc1	169341287	ASWPFFLMSHOYIM-NLIGWKNISA-N	514.622	3.366	0	1	KGAF	
CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@H]1C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)N[C@H](C(=O)OCc4ccccc4)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169351661	LTIJPATVQGKHFO-UCZPXGEGSA-N	927.013	3.412	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC[C@H](C1)OCC=Cc1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1	254086064	DOPFAJXYFJSQLF-FGPADDPPSA-N	834.993	3.436	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c(O)nc(S)nc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586910622	IVUOPPYMQXTXJO-NBVDTOPBSA-N	618.797	3.252	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(-c4ccccc4)nn4ccnc(Cl)c24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289163	CQESODFBAVQKJB-XUSWUTEMSA-N	674.062	3.000	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H]([C@H](c2ccccc2)c2ccc(F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292953	FDBYUJYBOGUFBP-GQXYCEELSA-N	630.621	3.236	0	1	KGAF	
COc1ccc(OCc2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc2OC)cc1	587309143	XEROIKNMCPBSCW-FBYUKEOBSA-N	688.682	3.233	0	1	KGAF	
CC1=C(Oc2ccccc2)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(O)cc2O1	587313068	FBGLTJJEXFOBAN-VXUDEVRBSA-N	684.650	3.200	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1ccc(S(=O)(=O)CC2CCCC2)cc1	961779178	BBJBBOIJIWRFMS-CHQNGUEUSA-N	603.741	3.432	0	1	KGAF	
CNc1c([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)OC)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(=O)n(C)c(=O)n1C	963376989	BYCBVWHEWXOSCT-XCZPVHLTSA-N	596.640	3.270	0	1	KGAF	
NC[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncc(F)c2)C[C@@H]1O	1772601922	KNEQRSGBPMTLDX-YWZLYKJASA-N	507.900	3.459	0	1	KGAF	
COc1c(N2C[C@@H]3CCCN(Cc4cn(CCN5C(=O)C(=O)c6ccccc65)nn4)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	1857553664	BDSMMOKQXQCCAM-UZTOHYMASA-N	655.687	3.104	0	1	KGAF	
COc1cccc([C@@H](CO)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1	1857645938	HBMGBHIZPYXVEP-XMMPIXPASA-N	552.031	3.202	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3ccccc3OC)nn2)[C@]1(C)O	1911572178	PQNBLUTVRQULRR-NQNWSRFNSA-N	832.005	3.424	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@H](CC(C)C)C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)C=CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]21	2356479312	LLZKJMREUXHIRU-QSOJMHQCSA-N	647.817	3.037	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)[C@@H]4CCOCC45CCCC5)[C@H](O)[C@@H]3O)c2c1O	2356510728	JIBBJONESPBTGE-ZGABPNLNSA-N	632.703	3.022	0	1	KGAF	
CO[C@@H]1CC[C@@H](O)c2c1oc1c3c4c(c(O)c1c2=O)-c1c(c(Cl)c2cc(C)n(N)c(=O)c2c1O)C[C@H]4OCO3	2356604362	TXIOMJATGBQNLX-JHJVBQTASA-N	554.939	3.340	0	1	KGAF	
C[C@@H]1CC[C@H]([C@H](C)[C@@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)C2)N(C)C1	2356678981	AJCZYFSHGSRKDD-FRIZLNFNSA-N	591.830	3.376	0	1	KGAF	
Nc1ccc([C@H](O)[C@H](CO)Oc2ccc(-c3cc(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@@]6(O)[C@H]([C@H]7CNCN7)C(Cc7ccccc7)=C[C@@]5(O)[C@@H]6O)cc4o3)cc2)[nH]1	2356874350	YVIPVCKHCHKZAF-LDHBFFMUSA-N	975.017	3.432	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(CC(=O)O)c(C(=O)O)c1)C(=O)N[C@@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O	14880873	CEKLBQMULVLLTD-WDYNHAJCSA-N	585.657	3.424	0	1	KGAF	in-vivo
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	15956236	VEWJVIDJCZGNJZ-JJEOQYAHSA-N	528.650	3.458	0	1	KGAF	biogenic
CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(S(=O)(=O)c3ccc4oc5ccccc5c4c3)CC2)ccc1O	26279537	SHUMLMXHWRHUSZ-DEOSSOPVSA-N	559.666	3.139	0	1	KGAF	
O=C(O)C[C@H](NC(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2cccc3ccccc23)C1)C(=O)COc1c(F)c(F)cc(F)c1F	26637312	CTJOSQUKQMFBCP-QYWGDWMGSA-N	603.525	3.227	0	1	KGAF	
CC(C)OC[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1	26662568	BJQLQULIQREYIS-MHZLTWQESA-N	535.626	3.212	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCC2CCCCC2)SC1(C)C	27207681	JDQVFOBPOUGCFL-WDJZTPSCSA-N	741.056	3.493	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CN1C(=O)CCC1=O)C2	27315276	YIXFBWIVECEPSW-MHWRTBLVSA-N	512.672	3.083	0	1	KGAF	
CCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2ccccc2s1)C1CCC(N)CC1	28116286	DMDYYBQUPZKWGZ-QQMQZRDQSA-N	625.817	3.023	0	1	KGAF	
Cn1c(=O)c(S(C)(=O)=O)c(CCc2ccccc2)c2cc(OCC(=O)NCc3ccccc3)ccc21	64560415	QEOBHVHLWKBNJY-UHFFFAOYSA-N	504.608	3.422	0	1	KGAF	
COc1ccc(CCN(C)c2nc(NCCCN3CCOCC3)c3cc(OC)c(OC)cc3n2)cc1OC	82125135	KMVVPMXDSPYXKP-UHFFFAOYSA-N	525.650	3.477	0	1	KGAF	
C[C@H](NC(=O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)n2CCCN1CCOCC1)C(N)=O	82191106	YNENOHNCMXLVES-INIZCTEOSA-N	518.540	3.125	0	1	KGAF	
CNCC(=O)O[C@@H](C1(Cc2ccc(O)c(OC)c2)CCNCC1)C1([C@@H](CCC[C@H](C)O)OC(C)=O)CCCC1	85596792	BIMPVXRLDODWNH-OEQAEZTDSA-N	548.721	3.488	0	1	KGAF	biogenic,in-vitro
CCCCOc1ccccc1N1CCN(CCc2nnn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)n2)CC1	95556320	DVMRTPZRYZWPLX-KPURRNSFSA-N	581.672	3.235	0	1	KGAF	
COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CCOCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	95703465	QTNBYNGHMARMRP-FYQCMVGJSA-N	532.703	3.489	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	95826199	KGXPZLJPTXNFCX-ANSQWYIGSA-N	569.659	3.258	0	1	KGAF	
CCN1[C@@H]2CC[C@@H]1CN(C(=O)OC1([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2	101866676	BCOLPYKOHOIONU-YXPKMTABSA-N	524.083	3.346	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2	104339054	NCGONILAFIGUQZ-RMUDUWAUSA-N	598.766	3.231	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626653	XEKYTFMXMBHZSM-VSGBNLITSA-N	575.662	3.287	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	165736114	OSDNRLKZIJLFOZ-MGBGTMOVSA-N	688.870	3.220	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](COC(C)(C)C)NC1=O	202072254	UKKZVWPWNWUPQF-DEEGFUGBSA-N	580.770	3.160	0	1	KGAF	
CC(C)C(=O)N1CCC(N2C(=O)NC(=O)[C@@H]2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1	205346134	GBNYNPFPSQWZSM-DEOSSOPVSA-N	550.637	3.112	0	1	KGAF	
CC(CO)(CO)c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)[nH]c4cc3Cl)cc2)cc1	220830989	OFHSGGLYYDIHQU-WMMXXEOUSA-N	538.000	3.094	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@H](c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1	222080168	DADUQVGIFPOINK-OAQYLSRUSA-N	632.639	3.457	0	1	KGAF	
CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)CC1=C[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)C2=O)C1(C)C	253695011	XMDHIHGBHFVDPF-AAYVWNHRSA-N	576.639	3.317	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	253930080	WOVSJGHVUPQNQC-MUUXJJEOSA-N	807.931	3.156	0	1	KGAF	
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)CCCC)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCC	254074759	DNLPJYRRMWBREC-ZZVGPYKZSA-N	622.708	3.148	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Cc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	254124669	KEEPZGNIEOJIJZ-DMICRPEOSA-N	910.200	3.020	0	1	KGAF	
CC(C)(C)OC(=O)C[C@H]1CC=CC[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O	254141547	CFKXLZMHZOCZAV-VPBXCIAMSA-N	558.716	3.485	0	1	KGAF	
COc1cc(/C=C\C(=O)OC[C@@H]2O[C@H](O[C@]3(COC(=O)/C=C/c4ccc(O)cc4)O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)ccc1O	263638092	RNXDQKHOEWIRNH-RDXVENSLSA-N	998.940	3.063	0	1	KGAF	
CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(=O)CCCCCCCCCC(=O)O)[C@H]1[C@H]2OC(=O)c1ccccc1	299815078	AGZZJVVJCAESJS-SZFKWICDSA-N	801.971	3.224	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(=O)N[C@H](C)c1ccccc1	299860984	KFSKVYHMCPJMMO-LVWCUCSXSA-N	544.652	3.400	0	1	KGAF	
O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	299878238	IRAAVXJYYMOORV-WMJDNDCMSA-N	549.668	3.394	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1	299881256	NRECQANAGCRJLV-QLBJFCOMSA-N	521.639	3.462	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1)C(=O)c1ccccc1	299886578	XKBCVGUBPGOTJX-ZONZVBGPSA-N	521.658	3.175	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(N)(=O)=O)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586910577	INKLYETYFFRADM-ZDYXWUHNSA-N	647.835	3.115	0	1	KGAF	
CCCOc1c(C)cc(C)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307369	JIXDLMIOKLEOAY-PTQYOSPBSA-N	608.640	3.043	0	1	KGAF	
CC(C)(C)C[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311883	XERVVOOIGMWLLW-NZYLAUOXSA-N	592.641	3.228	0	1	KGAF	
CC/C=C/CCCCC[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313001	SHYPAKBAZZGCDT-SZIDSPKKSA-N	570.635	3.181	0	1	KGAF	
O=C(O)c1ccc2oc([C@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2c1	587314833	JAOORWAMXKKELZ-PGZDUBDJSA-N	682.634	3.284	0	1	KGAF	
CC(C)(C)OC(=O)N1CC(Sc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)C1	587315376	PWAMRHHWULHUIY-CUOCVEGISA-N	709.770	3.349	0	1	KGAF	
CCOc1ccc(C(=O)[C@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1OCC	961956651	YDHRCYBDHPJWSH-QXTIUPHPSA-N	573.646	3.100	0	1	KGAF	
COc1cccc(O[C@@H](C)[C@@]2(C)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1	962045470	PNDOVRUNIVPMAE-ACYDIRTHSA-N	545.636	3.070	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCc2ccccc2/C=C\CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	1772649238	DIZKGLGOKSGKDU-QSIVYGLDSA-N	518.702	3.341	0	1	KGAF	
COc1ccc(NC(=O)Cn2cc(COc3ccccc3OCc3cn(CC(=O)Nc4ccc(OC)cc4)nn3)nn2)cc1	1857534647	UMNPBIMYFWLFOT-UHFFFAOYSA-N	598.620	3.322	0	1	KGAF	
Cn1cc(-c2ccc3c(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1	1857617954	VDEZYUOBIXKTHI-NVQXNPDNSA-N	557.504	3.272	0	1	KGAF	
CC(C)[C@H](CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O	2356313323	WKYNRZGNFRKSLN-KSMFDGEESA-N	532.740	3.323	0	1	KGAF	
COc1cc(O)c(C(=O)O[C@H](C)CC(=O)O)c(C[C@H](C)OC(=O)C[C@H](C)OC(=O)c2c(O)cc(O)cc2C[C@H](C)OC(=O)C[C@H](C)O)c1	2356456422	CMDJCHRKKBHENM-FSGKZVOOSA-N	678.684	3.187	0	1	KGAF	
CCCCCC=CC=CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@@H]2OC(=O)C=CC=CC[C@H](O)C=CC=CCCCCC)[C@@H](O)[C@H](O)[C@H]1O	2356579266	WHBQKCNBNMZYEO-FZYFGIGESA-N	858.975	3.429	0	1	KGAF	
C[C@H]1CC[C@H]([C@H](C)[C@@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)C2)N(C)C1	2356678982	AJCZYFSHGSRKDD-IMMVFWDNSA-N	591.830	3.376	0	1	KGAF	
C[C@H](CCC[C@](C)(O)COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356863805	UTBBBXZUPUXYGZ-TZENMVOMSA-N	532.740	3.325	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c([C@@H](CCO)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C](N)C=C1	2356874830	WNNAQMPWAZHQQB-VUFFHGHUSA-N	631.706	3.156	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	72135967	WPBFLPQQELKMJW-YYULODDRSA-N	591.731	3.286	0	3	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	789512	IZZDLASTITXCKN-BJKOFHAPSA-N	553.704	3.266	0	1	KGAF	
O=C(N[C@@H](CCc1ccccc1)CCS(=O)(=O)c1ccccc1)[C@H](CCS(=O)(=O)c1ccccc1)NC(=O)N1CCOCC1	24803340	UBNUVKZLXUKEGC-FIBWVYCGSA-N	641.812	3.242	0	1	KGAF	in-vitro
CCCC[C@@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	28571273	YGRWTFVDMXHDOB-HNXNQENGSA-N	738.927	3.146	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2C[C@@H](O)CN2CCC(c3ccccn3)CC2)C1	49777437	GMALOPFMKHYUIT-VWLOTQADSA-N	722.856	3.473	0	1	KGAF	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O	58468451	BBKRFCWFPOAKNE-OODJHRJMSA-N	656.633	3.247	0	1	KGAF	
O=C(c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12)N1CCCC1	58583858	DWXOHIIQMHXSBD-UHFFFAOYSA-N	535.601	3.326	0	1	KGAF	
O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)NC[C@H]1CC(Br)=NO1)OCc1ccccc1	70460274	HBODNRVFZLKEGI-XLIONFOSSA-N	515.364	3.325	0	1	KGAF	
COCCCN(Cc1ccncc1)C(=O)CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1	71317786	BVFXQUSSAAQIQC-UHFFFAOYSA-N	538.096	3.367	0	1	KGAF	
CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(C)=O)CC1(CCN(C(C)=O)CC1)O2	82182456	BYBOTSGQSILVGW-RUZDIDTESA-N	526.678	3.282	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC	82236958	MOGBAMVRAHHUFY-VXKWHMMOSA-N	525.115	3.109	0	1	KGAF	
CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(C(N)=O)CC1	84634573	YNBLMNMHRYWGHL-UHFFFAOYSA-N	512.695	3.320	0	1	KGAF	
NCCNCCNC(=O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1	95582737	QUWIYTWTCFUKSU-UHFFFAOYSA-N	547.472	3.111	0	1	KGAF	
O=C(CN1[C@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2cccc(I)c2)S1(=O)=O)Nc1nccs1	95609602	KVNMMQYWUYFLTJ-WNOSTQBWSA-N	750.637	3.366	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	95710333	MEAWCKNWCJEHCM-GOHWNWGWSA-N	526.659	3.053	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1	95733799	AOAVRGNJVMAOBU-IECBHUPTSA-N	516.664	3.101	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95837059	FKANFRXLPYFSCC-GNMOFYLKSA-N	617.746	3.037	0	1	KGAF	
Oc1ccc([C@@H]2Oc3c(c(O)cc4c3[C@@H]3c5c(O)cc(O)cc5O[C@](c5ccc(O)cc5)(O4)[C@H]3O)C[C@H]2O)cc1	95911200	LQRHGTVFFPMWCG-BDHPMLJSSA-N	544.512	3.382	0	1	KGAF	biogenic,in-vitro
COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCO)c(OC)c1OC	104590579	WAAXJYJDOBGOBQ-TYXCHYJQSA-N	540.657	3.318	0	1	KGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(F)cc1)CC3)NC[C@@H]1CCCO1	105229492	ZUVZXSBCABNLOL-NRFANRHFSA-N	529.572	3.437	0	1	KGAF	
CN1CCN(CC[C@H](Nc2ncnc3c(C(N)=O)cccc23)c2cccc(NC(=O)c3cc(C4CC4)n[nH]3)c2)CC1	114344327	UIDDBMQHEJVZNK-DEOSSOPVSA-N	553.671	3.372	0	1	KGAF	
CSc1c(N2CCOCC2)nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc1N1CCN(C)CC1	118173619	FIMGLBRSEDCMNO-UHFFFAOYSA-N	520.663	3.493	0	1	KGAF	
CO[C@@H]1CCN(CCN2C[C@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6nc[nH]n6)cc5)c4n3)C2=O)C1	141222305	VIDOEIAXPHMMCG-FYYLOGMGSA-N	515.622	3.169	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)c4ccoc4)[C@H](OC(=O)c4ccccc4)[C@]2(COC(=O)C(C)C)[C@H]1OC(C)=O)[C@H]3OC(C)=O	161831786	SMPQVRAZXSOPQP-RERFATMLSA-N	728.744	3.343	0	1	KGAF	
CCOCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	195418644	GMTAZIDCGCRSHZ-YYGRYSEYSA-N	525.646	3.050	0	1	KGAF	
CO[C@H](C[C@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C=C/Cc1cnc(C)o1)[C@]1(O)[C@H](C)C(=O)N(C)[C@@]12C(=O)O[C@H]2C	255193453	AIFNQWJNODEFQR-ULBOLUIPSA-N	683.843	3.125	0	1	KGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2ccc(-n3cnnn3)cc2[nH]1)OCc1ccccc1	587222513	KELZPQCJJSMADM-FIRIVFDPSA-N	643.708	3.420	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(-c4ccccc4)cs2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587319356	VLNRGBMPSIWNHL-UPBIIVBMSA-N	604.633	3.366	0	1	KGAF	
Cc1ccc(C)c(-c2csc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)n2)c1	587321966	ULPRESOSMZISAM-PMZIPTTOSA-N	633.675	3.378	0	1	KGAF	
CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3	587766512	GGUCAACATWYJDJ-IZEVZFMRSA-N	546.393	3.408	0	1	KGAF	
Cc1c(-n2c(SC[C@@H]3NC(=O)[C@@H]4[C@H](N3)S[C@H](C)[C@@H]4C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C	618012428	GKLNFBSURYFZLD-SVDVCUKXSA-N	562.721	3.035	0	1	KGAF	
COC(=O)[C@H]1C[C@]2(CN1S(=O)(=O)c1cccs1)c1c(ccc(OC)c1OC)CCN2C(=O)C(=O)c1c[nH]c2ccccc12	963779312	VLBQEAMUBCDCAU-RCRUUEGKSA-N	623.709	3.346	0	1	KGAF	
COCC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1	1857613174	RCYSKZYQEULPIS-UHFFFAOYSA-N	520.659	3.403	0	1	KGAF	
CC[C@H](C)CN(CCO)C(=O)Cc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc3n[nH]cc3c2)ccc1F	1857759210	BTWGETGNRRHGOX-QMTYFTJSSA-N	536.608	3.378	0	1	KGAF	
CC(C)=CCC=C(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]2(C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@]2(C)C(C)(C)[C@H](O)CC[C@@]12C	2356614852	LDWYLENMYNXSBM-LXALFCCTSA-N	781.037	3.343	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)[C@@H]4CCOCC45CCCC5)[C@@H](O)[C@@H]3O)c2c1O	2356741429	KYRKNGNCCZPHDJ-LOGDQDIUSA-N	616.704	3.317	0	1	KGAF	
CC(=CCC[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(=O)C[C@]12C)CO	2356756662	BHGPYRWYIIFMBM-GKORZFGESA-N	634.851	3.426	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCN(C)C)c(=O)cc1[C@H](NC(C)=O)CC2	2356762284	MTSJSDCVOAMKIR-VWNXMTODSA-N	586.755	3.074	0	1	KGAF	
C[C@H](CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356828457	IGVZUMPVFZKTRH-RISFZKAOSA-N	548.769	3.226	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@@H]2N[C@@H](C)CC[C@@]2(CC(=O)O)CC2=CCNC(N)=C2)c1O	2356836656	LCBIGFYQFPDTTD-BESFXEIESA-N	740.895	3.327	0	1	KGAF	
CC(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@H]13	2356839870	LZEWOYWZZKHFGF-RCRGHCMWSA-N	829.015	3.396	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@H]2CCO)cc(OC)c1O)[C@H](CC(=O)O)CC1=CCNC(N)=C1	2356863837	VIPODUOQWFKPRO-BQSCXJFPSA-N	685.815	3.105	0	1	KGAF	
CN[C@@H]1CCC[C@H](OC[C@]2(O)C[C@@]34C(=C2C(=O)O)C[C@@H](CC[C@@H]3C)[C@]42CN(C(=N)NC3CCCCC3)CC[C@H]2CNCCO)C1	2356865652	WCVQTOLEHSLFSE-ANEPXVFBSA-N	629.887	3.233	0	1	KGAF	
COc1ccc(CCN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1OC	758255	KLIWHEBKOAQFQW-IZZNHLLZSA-N	578.710	3.139	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	787334	ZNAKLLWJNPDROK-WUFINQPMSA-N	577.081	3.111	0	1	KGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	791781	JQMVWKISHAPIAI-ZONZVBGPSA-N	535.685	3.459	0	1	KGAF	
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1	26279565	UWDSAWYVWRSKPP-GOTSBHOMSA-N	538.622	3.336	0	1	KGAF	
O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1	27553986	VANHQTOUHVZHHF-IBGZPJMESA-N	663.448	3.382	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCC(=O)N[C@H](Cc1ccccc1)C(N)=O	27769358	YZZWIGHROGGDQZ-RPBOFIJWSA-N	549.672	3.103	0	1	KGAF	
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)c4ccccc4)cn3C)cn2C)cn1C	28863658	HUXFPSOSVRCCLN-UHFFFAOYSA-N	571.686	3.326	0	1	KGAF	
C[C@H]1OC(=O)N(CC(=O)NCc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)C1=O	29207479	KEMLTGLUJRRKCP-QGZVFWFLSA-N	560.563	3.178	0	1	KGAF	
O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1	49767087	RFNSWXHHUPFDJP-UHFFFAOYSA-N	579.015	3.152	0	1	KGAF	
CC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C(C)C	64540272	XESKRTWBOYRKRZ-XITCUVNESA-N	614.743	3.379	0	1	KGAF	
C[C@@H]1O[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[C@H](O)[C@H]1O	66103806	NQOMDNMTNVQXRR-IFCDQZMKSA-N	504.664	3.485	0	1	KGAF	
O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(O)nc2c1=O	73157789	JNBFORLQLVKROC-UHFFFAOYSA-N	520.492	3.153	0	1	KGAF	
CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2C)cc1	82235213	CPQXQYPNLFNWIL-OREGWCPLSA-N	520.674	3.289	0	1	KGAF	
CCCC[C@H](CCCO)[C@H](C[C@@H](OC(=O)CNC)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O	85596812	IVULXKQCUWIZQZ-NRRYGQPISA-N	536.710	3.345	0	1	KGAF	biogenic,in-vitro
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[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]2N(C3CN(Cc4cccc5[nH]cnc45)C3)C(=O)O[C@]12C	95536881	WJEFIOKWUSZUFM-FYPZYZAJSA-N	783.964	3.297	0	1	KGAF	
Cc1nc(NC[C@@H]2CCCCO2)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1	95552069	FOMRIPLSLITGLU-OKLJIELZSA-N	528.679	3.039	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95834400	MBBKRZVZTMIJAL-UDCNLSRBSA-N	538.645	3.357	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95845953	YDWWAWIBCYMHMJ-YGKZAACZSA-N	544.653	3.134	0	1	KGAF	
COc1ccc([C@]23Oc4cc5c(c(OC)c4[C@](O)([C@@H](C(=O)N4CCC[C@@H]4NC(=O)C(C)C)[C@@H]2c2ccccc2)[C@H]3O)OCO5)cc1	95912499	HAFLZKVDLUXIRO-ZHTOYOMRSA-N	630.694	3.403	0	1	KGAF	biogenic,in-vitro
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1	104345172	YWSSQUFIAVUQBS-JWQCQUIFSA-N	538.714	3.308	0	1	KGAF	
COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC[C@H]1C(N)=O	205008517	QVCNURRJWQRMTO-JPYJTQIMSA-N	502.550	3.021	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2cc(C#N)n3-c2ccccc2C#N)C1=O	220131354	POIRGBLAIOEGMB-CYFREDJKSA-N	518.577	3.392	0	1	KGAF	
CCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)/C=C/[C@H]3C/C(=C/C(=O)OC)C[C@@H](C[C@](O)(O2)C1(C)C)O3	255202852	COKSHECSBQOSFI-QSUYKDKWSA-N	852.968	3.168	0	1	KGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299878744	JQMVWKISHAPIAI-PFBJBMPXSA-N	535.685	3.459	0	1	KGAF	
Cc1c(Br)cnc2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12	586934273	FDLUZVJLWJCCSI-MRXNPFEDSA-N	531.436	3.143	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587218821	LKZSMRVNRKHIEI-XMMPIXPASA-N	565.671	3.402	0	1	KGAF	
Nc1ccc2c(c1)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc(Br)ccc1-2	587284170	WWUIMUMJDBKLKE-HJSWHDQHSA-N	690.499	3.165	0	1	KGAF	
Cn1c(-c2ccc(Cl)cc2)ccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287495	YDWLKVOMUMLOSH-NSBDNBHFSA-N	636.053	3.296	0	1	KGAF	
COc1ccccc1C(=O)Nc1cccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587294257	DZDNNOGTXKBDIG-VXUDEVRBSA-N	685.682	3.072	0	1	KGAF	
CC(C)c1ccc(C[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587312055	ZIINBTZQEOSPNI-NSBDNBHFSA-N	592.641	3.021	0	1	KGAF	
COP(=O)(C[C@]1([C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)OC	587321533	UFSCDMMLMPYISM-QLEXIHFFSA-N	753.735	3.060	0	1	KGAF	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587355434	DKQCXQOEXCHNQZ-WGFASAGZSA-N	644.604	3.304	0	1	KGAF	
CCN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCO)c3c2)CCC1=O	1857619851	UETZKWWJGPPNEJ-DEOSSOPVSA-N	512.610	3.054	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](O)[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)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O	2356350078	UMIWHEZVNWCFDU-WXOKKRSLSA-N	620.824	3.420	0	1	KGAF	
CO[C@H]1C[C@@H](C)Cc2cc(O)cc3c2O[C@H]1[C@H](C)C=C(C)[C@H](OC(=N)O)[C@H](OC)CC(=O)C[C@](C)(O)C(=O)N3	2356402953	VUEYGLBTPNFKRZ-CYGRZGMHSA-N	548.633	3.265	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H](COC(=O)CCC(=O)[C@H](O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]3O2)[C@@H]1OC(=O)C=Cc1ccccc1	2356617798	RTVXDHYKIASJTP-CHCRCBLFSA-N	818.910	3.401	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H](Cc2cccc(O)c2)C2=CCNC(N)=C2CC[C@@H](CC2=CN[C@H](N)C=C2)[C@@]1(C)O3	2356852003	QLZCDLCTEDHEFO-PLEWCCGSSA-N	738.838	3.395	0	1	KGAF	
CC(C)C[C@@H](O[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](Cc1ccccc1)C(=O)O	27876563	OGATVNIGZXFFCD-BHDDXSALSA-N	508.508	3.091	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1	28003382	FWUSSOHFKULSSA-GNKBHMEESA-N	536.673	3.353	0	1	KGAF	
CC(C)(N)CC(=O)N[C@@H]1COc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O	28261560	PJFIRCYASUNIFO-JOCHJYFZSA-N	511.586	3.072	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C(F)(F)F)cc4)CC3)nc21	45259335	DEKWQMMVPGEFFP-UHFFFAOYSA-N	506.510	3.047	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)c2ccccc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CCC1)C(=O)C(N)=O)C2(C)C	49793877	YACHMUPCSSYXFI-WNNHWGDASA-N	699.915	3.090	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	82197706	INDMAFNVDWEOFL-AGRXCRRYSA-N	533.669	3.454	0	1	KGAF	
O=C(NCCC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCc1ccccc1	82213105	PKUUNAZCWQSBTQ-QUMGSSFMSA-N	529.678	3.289	0	1	KGAF	
C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82213302	GBWOQXMRGHIUNU-NYMACZPPSA-N	539.673	3.284	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC	82213844	FPHOCESLAMQPCV-NWZJSZKRSA-N	501.649	3.135	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1	85562698	CPSHNAKHKBMLFV-YTCPBCGMSA-N	815.760	3.137	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95541642	HISBBQBOZDPJJS-WNDXWUHUSA-N	823.948	3.261	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2	95687258	AKZWMHDEGJRRDW-GGUMNFRJSA-N	515.582	3.057	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95824411	LJZXIHRRBJCZJL-DPOKWSEZSA-N	564.104	3.158	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95847948	DNKUYHDHYPGMDW-VKIDHGPPSA-N	546.624	3.415	0	1	KGAF	
CC1(C)C[C@@H]2C3=CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC[C@]2(C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1O	100772024	CEMJRABGGWOEJQ-GNAAZYIWSA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
COc1cc(C2C(C(=O)N3CCC=CC3=O)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2C(=O)N2CCC=CC2=O)cc(OC)c1OC	101527610	ACSFIAACPMCYMR-SUFZYDOPSA-N	634.682	3.482	0	1	KGAF	
O=C1C(=O)N(Cc2ccccc2I)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21	103299376	VZUJUIONFIJSIE-AWEZNQCLSA-N	528.343	3.143	0	1	KGAF	
CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)ccc1OC	104630049	REVACEXHPCFMQP-ZCYQVOJMSA-N	534.613	3.051	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccc(OC(C)C)cc4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105127533	YMADPDYZDSRWRE-VWLOTQADSA-N	605.740	3.067	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(C#N)c(F)c3)CC2)C1	118795739	RGYNREPMIHXCLK-UHFFFAOYSA-N	509.549	3.062	0	1	KGAF	
COC(=O)c1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	150536108	PRRXSIHCBMVPMH-AYXCPNKJSA-N	870.961	3.039	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(C)C)C(=O)N[C@H](CO)C(C)C	201571034	IFTCWZVIBXFDCE-HHVZCBCDSA-N	736.999	3.010	0	1	KGAF	
COc1ccc(Nc2cc(N3CCC[C@H](C(=O)Nc4ccc(C(=O)O)cc4)C3)nn3ccnc23)nc1OC	207407951	NZDYZXBEQSLTOT-KRWDZBQOSA-N	517.546	3.438	0	1	KGAF	
Cc1ccc2c(c1)[C@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1N2	238755544	KHGFVCRXADLUMT-ZXGAAVFLSA-N	678.793	3.358	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	255229292	LWBFDADHSVYUPS-GPNHCVNNSA-N	738.956	3.242	0	1	KGAF	
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)[C@@H]3[C@@H](O)C[C@]12C	255280990	XNGXWSFSJIQMNC-BRNDVJLRSA-N	638.883	3.296	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(N3CCN(C)CC3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204984	MUUUINZCVWNNKS-WVYXNTRSSA-N	629.762	3.336	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C[C@@H](NC(=O)OCc5ccccc5)C(=O)O)[nH]c4c3)cc2)CC1	587206997	QAWJHCOYQLOWKS-HHHXNRCGSA-N	570.650	3.485	0	1	KGAF	
CCOC(=O)CCCOc1cc(Br)ccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282675	QINPXYUKHLNBEY-BIUVMLSKSA-N	731.545	3.122	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(F)cc2)(c2cccc(F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294260	MOYLVKADYHXVLQ-QVOCDDILSA-N	634.584	3.118	0	1	KGAF	
CCOC(=O)c1c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n(Cc2cccs2)c1C	587316331	DLPJZGDTBUCOIM-WLQQDCIXSA-N	707.754	3.342	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4c(Cl)sc(Cl)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316680	GHHKMXLGAVGJRR-IPBGYVKJSA-N	637.490	3.496	0	1	KGAF	
Cc1ccc([C@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587321523	SWHMDMSERMSXLL-VWDUUNGPSA-N	670.667	3.155	0	1	KGAF	
Cc1cc(S(=O)(=O)N2CCN(C)CC2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O	653682126	CDPFOGAUJZJOMI-IBGZPJMESA-N	536.654	3.386	0	1	KGAF	
O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	962926694	TZLNMHKGDXLOQP-LSYYVWMOSA-N	549.605	3.154	0	1	KGAF	
O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@@H](c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2O)N1C(=O)OCC1c2ccccc2-c2ccccc21	963043815	VCOSPAYMQILYDP-JPGUHONBSA-N	661.614	3.218	0	1	KGAF	
C[C@@]1(c2ccc(OCc3ccccc3)c3nc(O)ccc23)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963216625	FMZUPCJRZMEENS-IHMCZWCLSA-N	509.566	3.264	0	1	KGAF	
CCOC(=O)[C@@H]1CCCN1[P@](=O)(OC[C@H]1O[C@@H](n2cc(/C=C/C(=O)OC)c(O)nc2=O)C[C@@H]1O)Oc1cccc2ccccc12	1772573412	FZPOETLVPOUUQA-KVAZZWHHSA-N	643.586	3.168	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nc(Cl)nc(=N)[nH]5)CC4)cc3n2)cc1Cl	1857598726	VFEWFVAHYXPUOM-UHFFFAOYSA-N	501.378	3.249	0	1	KGAF	
COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)OC(C)(C)C)C4)c3c2)cc1NS(C)(=O)=O	1857600538	LMEIKUSQLBXRBP-KRWDZBQOSA-N	514.608	3.493	0	1	KGAF	
CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(C)CC1	2356489841	MIIUNLIPEFFZSW-YBVHWXSISA-N	580.726	3.464	0	1	KGAF	
CC(=O)OC[C@@H]1CC(O)(O)[C@H](O)[C@@H](O[C@@H]2C[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]3CC[C@@]45C[C@]4(CC[C@H]5[C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]23C)O1	2356624413	CFWYBPMXRHTUKV-KYAFAKFPSA-N	694.903	3.229	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C4CCCC4)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)([C@H](O)CO)[C@@H]5CC[C@]43C)[C@H]2C1	2356736842	TZBFFJUTKWTVCK-TYFRZDTCSA-N	720.941	3.144	0	1	KGAF	
COC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@@]3(C)C=C3[C@@H](CC[C@]3(O)COC)[C@H](C)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1OC=CC(C)C	2356742324	IZZIZHGPMWXMBD-KCAZEUKWSA-N	594.786	3.497	0	1	KGAF	
CC(C)=CC[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C(C)=CC=CC(C)=C[C@](C)(O)CC=CC=CC(=O)O	2356758854	LUVNAVZCRYWYPQ-YLUSXRDWSA-N	506.636	3.342	0	1	KGAF	
CNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OCCO)c1)CC[C@@H](CO)O4)-c1ccc(O)cc1[C@H](Cc1ccc2c(c1)=CCN=2)C3	2356831327	JOEZMQSGJMBDHV-FYJAOLBMSA-N	678.782	3.356	0	1	KGAF	
C[C@@H]1CCc2cc(OCNC(=N)N)ccc2[C@@H]1C[C@@H](CC=C[C@H](O)c1ccc(O)cc1)S(=O)(=O)O	2356860214	UCUMKYYULLXFGQ-LNDODUDPSA-N	503.621	3.204	0	1	KGAF	
CCC/C=C/c1ccc(CN2[C@@H](CC(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1	72102788	MZHAFMWWJWOJLW-HWMYGDGXSA-N	559.733	3.443	0	3	KGAF	
CC(=O)O[C@@H]1CO[C@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5732285	NDYRYWNRTMVRTQ-WBJOIXBTSA-N	526.567	3.154	0	1	KGAF	
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CS[C@H]12	5837698	BJSRJSIBEOXZBR-ATIYNZHBSA-N	520.632	3.270	0	1	KGAF	
CC(C)[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2cccc(c2)OCCCCNC1=O	14943204	KECRHHMVDCUMCW-KUXCXQDQSA-N	582.742	3.071	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	26284332	FZHAQHMUXBBFKS-OEHSNOHSSA-N	608.736	3.267	0	1	KGAF	
CC(C)[C@@H](C(=O)O)N(C)C(=O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](C(=O)O)C(C)C)OCc1ccccc1	27627340	GJPVONFLVJBXNU-RKFAPSRVSA-N	600.709	3.043	0	1	KGAF	
C[C@@H](NC(=O)c1cnccn1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1	27744913	HFRQKDTUHISGPA-HXUWFJFHSA-N	559.602	3.064	0	1	KGAF	
O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCF)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1	28827348	LBXBNMNARNXVNF-OXQOHEQNSA-N	530.551	3.094	0	1	KGAF	
CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(NS(C)(=O)=O)cc2CN1	29134276	TXPZSPKPSKLGPV-XAOJMSMDSA-N	542.746	3.219	0	1	KGAF	
O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]12O3	38147193	WKUAZJHWQDLJKW-HGQALCJKSA-N	585.543	3.473	0	1	KGAF	
NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCN	72132799	PIHIJDUVKHNVTR-POLDFPFKSA-N	704.464	3.356	0	1	KGAF	
COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	82130851	OXSZFSICEAJFGJ-IBGZPJMESA-N	506.607	3.063	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H]4[C@](O)(CC[C@@H]5CCC[C@@]54O)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1	85511772	YHWUGQWUQASDQB-WLDIFPCFSA-N	592.641	3.249	0	1	KGAF	biogenic,in-vitro
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C	95608241	OBRHZWCYAVPXND-BXSOBBQHSA-N	837.028	3.388	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)CCO)[C@H]2O)[C@@]2(C)C[C@H](C)[C@H](O2)[C@H](C)[C@@H](O)[C@]1(C)O	95611217	NJKSIPRBZKSPLT-XECHLZNCSA-N	731.965	3.015	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)NC3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95834865	OEGNUPQTXRKXRQ-DNVFCKCGSA-N	517.671	3.411	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95850088	YHPGSYJSBQWSKM-NOMHHCBYSA-N	566.680	3.183	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95852323	CBULECKJAZQIBE-XLNZFTOWSA-N	585.645	3.437	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95855565	HBYOCZCBZSNSMO-TYPXCFOJSA-N	565.692	3.409	0	1	KGAF	
CO[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1	95899061	FWFBMTYWKZBKQZ-HYFFOGBASA-N	501.020	3.274	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)N1CCCCC1	95901350	LAKKLMAURSLPRJ-XDCBZQCGSA-N	504.580	3.024	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	95912173	VUBCDVLKKVVOTB-USLJWFFESA-N	634.851	3.463	0	1	KGAF	
CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)OC[C@@]4(C(=O)[C@H](OC(=O)c5ccccc5)[C@@H]5C[C@](C)(OC(C)=O)[C@H]5[C@@H]34)[C@H](OC(C)=O)[C@@H]12	96909247	HVQVEQMVCYOICQ-NSMQUQDUSA-N	726.772	3.301	0	1	KGAF	
CC(C)C[C@H](NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)C(=O)NCCCCN	100861422	JWKZUHLNUALVKF-ZWGMSLSKSA-N	631.862	3.377	0	1	KGAF	
CCOC(=O)N1CCC(NC(=O)[C@H](Cc2c[nH]cn2)Nc2nc(-c3cc(OC)c(OC)c(OC)c3)cs2)CC1	105225216	MHAMKCDEERLZEZ-IBGZPJMESA-N	558.661	3.319	0	1	KGAF	
Cc1cccc2nc(Cn3nc(I)c4c(N)ncnc43)c(-c3cccc(F)c3)c(=O)n12	114790100	ZEYGYQAFDRTRAI-UHFFFAOYSA-N	527.301	3.184	0	1	KGAF	
CC(=O)c1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	150568280	DJKJNQXZDZNJFO-CLLHQPRTSA-N	854.962	3.455	0	1	KGAF	
O=c1[nH]cc(O)n1-c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1	169729144	WPIPOWLQGUKFSF-SANMLTNESA-N	513.635	3.292	0	1	KGAF	
COc1ccc(C(OC[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1	195475963	MIWPHKKTILHSTN-QAXCHELISA-N	707.719	3.020	0	1	KGAF	
O=C1O[C@@H]2[C@H](O)CO[C@]23O[C@@H](c2ccc(O)cc2)[C@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)[C@@]13O	198020798	BCXLPQSOXFZGRX-DYPZWVSESA-N	628.586	3.079	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1	222116974	WJEKCJFNTWYCAO-HSZRJFAPSA-N	672.704	3.455	0	1	KGAF	
CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2CCOCC2)c(F)c(N2CCCCS2(=O)=O)c1	299858471	SDQPPRXTGYPFMS-BDYUSTAISA-N	561.720	3.179	0	1	KGAF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@@H](C)CC	299888184	ZZHHAOSCDALGFU-GKBBYZSKSA-N	506.647	3.432	0	1	KGAF	
Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(O)c1	587240965	SWJQVLGGCKCHBE-UHFFFAOYSA-N	506.584	3.446	0	1	KGAF	
CC(C)(C)OC(=O)N1CCCCC[C@@H]1C[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587299268	FPQZLCZAIHHHCI-DPRKBGMNSA-N	671.740	3.224	0	1	KGAF	
CC(C)c1ccc2c(c1)[C@]1(CCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312091	JKXMKNXNBKPYKE-WVTCYKEDSA-N	604.652	3.251	0	1	KGAF	
CCc1ccc([C@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587321617	UHFCIUFYMQENPU-VWDUUNGPSA-N	670.667	3.100	0	1	KGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)Nc4cc(C5CC5)[nH]n4)c(OCC(=O)O)c3)CC2)cc1	1772619082	BOEXHJOINAIRHK-UHFFFAOYSA-N	583.667	3.301	0	1	KGAF	
CS(=O)(=O)N1CC[C@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1	1772645781	LBFJPHVBMKFYAI-KRWDZBQOSA-N	531.496	3.333	0	1	KGAF	
CN1CCC[C@@H]1c1cncc(-c2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(-c4cncc([C@H]5CCCN5C)c4)nn3)nn2)c1	1857546788	FDQRJPLLIJWLLC-URZIEALYSA-N	969.195	3.410	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O)[C@@H](CC(=O)O)Cc1cc[nH]c(=N)c1	2356293887	LUDNGCUFGCJAIQ-YKUHLWEKSA-N	655.745	3.147	0	1	KGAF	
CC=C(C)C(=O)OC(C)(C)[C@]1(Cc2cc(=N)[nH]cc2CC(=O)N2CC(CNC)C2)Cc2cc3ccc(=O)oc3cc2O1	2356297748	XYBNSKHUVIZBOE-YTTGMZPUSA-N	574.678	3.025	0	1	KGAF	
CC=C(CCNC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@@H](CO)Cc1ccc(=N)[nH]c1	2356332099	AZKWYPKKTSWLHX-SVACFKQLSA-N	645.709	3.183	0	1	KGAF	
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(=C2C1)CC[C@@H]1[C@]2(C)CC[C@H](OS(=O)(=O)O)[C@@](C)(COS(=O)(=O)O)[C@@H]2CC[C@@]13C	2356430438	UXAAKPMCRDHSMD-LGTKXXJPSA-N	794.979	3.263	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)NCCCC(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	2356715456	XKCDLVBYMDOCMB-KDYSTLNUSA-N	569.655	3.281	0	1	KGAF	
CCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(=O)O)[C@@H](C)CC)C(C)C)C(C)C	2356788962	CSHYYSZWYUXMNK-BMSVOBLTSA-N	618.816	3.446	0	1	KGAF	
C[C@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1	4381094	XGMDOKOFUXZXFY-WDDJKNHOSA-N	545.636	3.337	0	1	KGAF	
CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)c1ccc(-c2ccccc2S(N)(=O)=O)cc1	13487648	NEADDJFFXHODFW-UHFFFAOYSA-N	508.625	3.404	0	1	KGAF	
CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1	26385301	CIAYTLSNZSGEEC-LICLKQGHSA-N	553.706	3.273	0	1	KGAF	
NC(=O)CC[C@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	26577117	KVVSAASHRNEHPB-CJTHLFDFSA-N	549.649	3.262	0	1	KGAF	
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)[C@@H]1c1ccc(F)c(F)c1	27547473	VRERDSWPFMZSEX-RUZDIDTESA-N	557.598	3.409	0	1	KGAF	
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H](CC(=O)Nc2ccc(Br)cn2)NC(=O)c2ccncc2)cc1	28376910	SNAJTJZQHOWXAL-QFIPXVFZSA-N	623.489	3.319	0	1	KGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3c(F)cc5c(c3F)NC(=O)CS5)C4)c2n1	28817466	JFMUWLGUVLLOQW-CYBMUJFWSA-N	522.537	3.434	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O	28819981	XHIDRVCCMYQHQX-XARGGIHNSA-N	501.071	3.312	0	1	KGAF	
COc1ccccc1N1CCN(c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)C(=O)O)cc2)CC1	28978614	CFXNSLXHWYNOJM-YTMVLYRLSA-N	606.745	3.295	0	1	KGAF	
COc1ccccc1NC(=O)NCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1	36285094	MMLZRENQCJKARS-RUZDIDTESA-N	628.561	3.444	0	1	KGAF	
CCOC(=O)[C@@H](C)NP(=O)(N[C@H](C)C(=O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1	40410944	BYKBUQDQTLDNLE-ZIAGYGMSSA-N	500.558	3.085	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCO)cc(-c3ccccc3)n2)CC1	49757408	AMUKYTROGRJGRA-DEOSSOPVSA-N	568.671	3.108	0	1	KGAF	
CN1C(=N)C([C@H](CS(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=N)N(C)C1=O	58608624	GQQXPEDXTUOUJT-BHWOMJMDSA-N	531.443	3.178	0	1	KGAF	
CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3cccc(O)c3)CC4)c(Cl)cn2)CC1	66074208	CUSFVIQRVHXXSC-UHFFFAOYSA-N	558.042	3.495	0	1	KGAF	
CNC(=O)c1cccc(CNC(=O)c2ccc(Cl)s2)c1NC(=O)c1nc2c(s1)CN(C)CC2	73168727	PXPPQDNZBSIYOH-UHFFFAOYSA-N	504.037	3.388	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)COc2ccc(C(=O)O)cc21)C(=O)N[C@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1	95536899	YDUCAOCKDMXEPY-MEVGNSNYSA-N	829.996	3.368	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1	95832865	BWKAZYYAMLSJGW-JLELKNTQSA-N	597.720	3.260	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)C2=O	95834444	UGWYHUMMXSJLSL-QZTZHPFYSA-N	555.632	3.329	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1	95885659	YFVNJWJCKWNIAW-BPXGVECKSA-N	515.610	3.205	0	1	KGAF	
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	96095081	DGPLWSJZLQMHSN-FXFLXJQASA-N	616.763	3.393	0	1	KGAF	in-vitro
COc1cc2nc(N3CCN(C(=O)c4nccc5ccccc45)CC3)nc(NCCCN3CCOCC3)c2cc1OC	105113852	OPJLUGOKVAFVDE-UHFFFAOYSA-N	571.682	3.292	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4cc5cccc(OC)c5o4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105127470	VFWPKZDCKBLPSL-JOCHJYFZSA-N	617.707	3.034	0	1	KGAF	
Cc1c(N2CCN(C[C@H]3COc4ccccc4O3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	116973714	GDRJFVYUJABCEI-CUBQBAPOSA-N	603.670	3.307	0	1	KGAF	
C[C@@H](n1nnnc1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	138721722	UXMTUWJSIYCJBD-CJAUYULYSA-N	577.562	3.075	0	1	KGAF	
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)C(C)C	140308335	KHLDVDGEVBRYTL-JABWOZRQSA-N	534.606	3.090	0	1	KGAF	in-vitro
Cc1sc2nc(N3CC[C@H](C(N)=O)C3)nc(N3CCC(CNCC[C@@H]4CCCCN4C)CC3)c2c1C	146412296	ZKMYMZXODGHJQG-VXKWHMMOSA-N	513.756	3.300	0	1	KGAF	
C[C@@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1	150621457	PIENOBKDRRYRRS-CCDAEPRHSA-N	891.171	3.331	0	1	KGAF	
CC(=O)n1cc(C[C@H](NC(=O)C[C@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	169728689	NAPRVHFRCLJTHE-PKPKQVPRSA-N	730.866	3.373	0	1	KGAF	
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](NC)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	207687025	FPLBRCJNODNRQZ-IFKJJAFLSA-N	639.812	3.038	0	1	KGAF	in-vitro
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)C2)c1	299887793	ZLDKDGIVPOQEHN-JPHCZMGXSA-N	579.694	3.402	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c(O)nc(S)nc3[nH]2)c(C)c1	586933099	XQWJITQRUBMFGO-HNNXBMFYSA-N	578.721	3.121	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cncc(Br)c4[nH]3)cccc12	586938879	ZBMHFAVFUBSAAQ-QGZVFWFLSA-N	559.494	3.222	0	1	KGAF	
O=C(c1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1)N1CCN(CCO)CC1	586985233	SLFJNTVASISYGH-HSZRJFAPSA-N	512.452	3.261	0	1	KGAF	
Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1	587297760	FTGMUMWDIUMJHI-GHQKCLERSA-N	668.655	3.391	0	1	KGAF	
CCn1nc(C)c(-c2nn(-c3ccccc3)cc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1C	587298220	LANWSAZUJUNUGP-SNPIZWGWSA-N	710.740	3.323	0	1	KGAF	
C[C@]1(CSc2nnc(-c3cccc(Br)c3)o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315524	RMDBXNCEBWJYAB-GRRLHASESA-N	729.558	3.259	0	1	KGAF	
CCCC[C@]1([C@H]2CCOC(C)(C)C2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317461	VLXTWBCHDDTOCZ-ZZXYVUINSA-N	614.688	3.030	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1	587839480	HHMKCENVRVVMKN-CWTRNNRKSA-N	505.431	3.112	0	1	KGAF	
CCc1cc(-c2noc(-c3ccc(C4CCCC4)c(OC)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	653850104	RFVVNRDYQJSCDT-FQEVSTJZSA-N	510.591	3.184	0	1	KGAF	
COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](C(=O)O)(c2cc(S(N)(=O)=O)cn2C)N1C(=O)OCC1c2ccccc2-c2ccccc21	963366466	LSKLEWCPVAXRDM-QVWWMRLHSA-N	631.663	3.055	0	1	KGAF	
Cc1cccc(NCCCC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)n1	1772628264	VMXDSWMLXPSSCM-UIOOFZCWSA-N	593.706	3.186	0	1	KGAF	
O=C(O)CNC(=O)c1ccc(-c2c(CCc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1	1772644023	VFXGBSQFZYQRAJ-UHFFFAOYSA-N	536.592	3.381	0	1	KGAF	
CO[C@H]1[C@@H](O)[C@@H](O[C@@H]2CC[C@]3(C)C(=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@]5(CC[C@@H]43)[C@H]67)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1	2356555077	IJURZYNOTGJREA-WUFXLWNPSA-N	778.933	3.232	0	1	KGAF	
COC(=O)[C@@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@]4(C)C[C@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	2356580304	SFDCJCLBKPVTLL-WYDYMTJESA-N	692.887	3.270	0	1	KGAF	
CC(C)[C@H](CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O	2356863927	VJGDCHBUVLJKOW-YXRWIVDJSA-N	532.740	3.323	0	1	KGAF	
CC(=O)Oc1cc(C)c2c(c1C(OC(C)=O)OC(C)=O)Oc1c(c(C)c(OC(C)=O)c3c1[C@H](OC(C)=O)OC3=O)OC2=O	3978457	WRJZHQYUZXGMTL-MUUNZHRXSA-N	600.485	3.336	0	3	KGAF	biogenic,in-vitro
CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]12C	38146118	OJOMXRIYBYCQSF-LLHPUKMZSA-N	531.378	3.461	0	3	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@H]2CC(C)C)cc1	787436	AMZCJSTXQMUTAS-DQEYMECFSA-N	543.064	3.347	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@H]2CC(C)C)cc1	787437	AMZCJSTXQMUTAS-RPBOFIJWSA-N	543.064	3.347	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	4337275	GGWPBHXXWOWBBQ-PKTZIBPZSA-N	565.733	3.494	0	1	KGAF	
C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H](O)[C@@H](O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1	26834018	DKQJLZSTNWVSBB-JNHOWWPTSA-N	511.681	3.042	0	1	KGAF	
CC(C)(CC(=O)O)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	27522944	UIACMMRQPLYYRX-YONKHTIBSA-N	520.594	3.092	0	1	KGAF	
C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1cccs1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1	34717923	XYPIYAMNGMADEW-GCCWUPBUSA-N	714.763	3.233	0	1	KGAF	
COc1c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc12	44419135	SQJYKHCACNIJAZ-UHFFFAOYSA-N	542.449	3.095	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NCc1cccs1	49592870	XHJKCFKNHZQLKU-BILQSEOESA-N	673.877	3.291	0	1	KGAF	
C[C@H]1c2ccccc2CN(C(=O)[C@H](N)Cc2ccc(O)cc2)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	49765390	FHYMFNMJTKMYQF-FJGHPGDJSA-N	648.760	3.316	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OC[C@H]1CCCN1C	82084442	SMVGAQLDYIWGSO-FYYLOGMGSA-N	510.616	3.057	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	82220843	SAAUJEGEAKWPEZ-HFRGRHLUSA-N	505.571	3.179	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O	95823722	WPRRAVISHZMZQM-NKQBKRSGSA-N	637.727	3.235	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95846343	WGJMZZVUHBZMRX-OREGWCPLSA-N	601.747	3.337	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCCN(C)C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95847592	PMLHJQWQXDUQJQ-PBDKAQRYSA-N	569.703	3.360	0	1	KGAF	
COc1ccc(OCCN2C[C@H]3CCC[C@H](C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC	101674701	SKHXTJALGUZKRW-OXQOHEQNSA-N	517.629	3.147	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCN(C(=O)NS(=O)(=O)c2ccc(C)cc2)CC3)cc1	117609115	XHVZHQXFJHMHSE-UHFFFAOYSA-N	556.666	3.313	0	1	KGAF	
COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1OCC1(OC(=O)CN)CC(F)(F)C1	140513507	YAWXFXJRNHUUAP-UHFFFAOYSA-N	545.930	3.258	0	1	KGAF	
CC(=O)N1CCN(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc2)CC1	143953833	BQXGAXHVZLYFLW-UHFFFAOYSA-N	514.977	3.494	0	1	KGAF	
COc1ccc(C(=O)N[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c5ccccc5)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)cc1	169360301	KYTNYQLBEGLYGY-PZHXYNAZSA-N	878.969	3.412	0	1	KGAF	
COc1ccc(OC)c(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)C=C(C)C)c5cccs5)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)c1	169366277	GRAGMBTYRORWIG-PCGINMIGSA-N	897.993	3.467	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccncc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169366817	BUWWMTKSACQRJA-BUAPSFARSA-N	854.906	3.131	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1OC(C)=O	253783547	YWTUZIXCNQDLDQ-UBHGEECYSA-N	967.156	3.126	0	1	KGAF	
CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)c1ccccc1)C4=O	253839247	HVQVEQMVCYOICQ-QVLFGDENSA-N	726.772	3.301	0	1	KGAF	
CCCCO[C@H]1O[C@@H](COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCC	253850999	IAWQYZKYGRNTRW-OCTYKTFPSA-N	718.834	3.387	0	1	KGAF	
CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](OC(=O)c1ccc(C(=O)OC)cc1)[C@@H]42	254113665	HNQCHEPSHIIJPI-HHACNNEQSA-N	611.732	3.316	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2cccnc2)[C@H]2[C@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@H]([C@H](C)O)[C@]12C	255203152	CQNYSPSUCSXRLG-GXYVUUGYSA-N	515.647	3.274	0	1	KGAF	
O=C(OCCC[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)c1ccc(O)cc1	587307843	LNYADEXYUFMXSO-AIPRJJQSSA-N	700.693	3.134	0	1	KGAF	
C[C@]1(c2ccc3cccc4c3c2CC4)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311015	NLUVOGUIVUQWAR-YHVKRWFOSA-N	612.631	3.063	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(=O)Nc4cc(SCc5ccccc5)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315074	OZPXCKASIQXUIF-KPDQASITSA-N	685.707	3.036	0	1	KGAF	
COc1cc(C2=C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3ccccc3O2)cc(OC)c1OC	587323376	ZHBHAUGVSIQJRI-YXLOZYTJSA-N	728.703	3.251	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1	587756236	QKGWLUNSDBJZJA-WINIVTDRSA-N	611.505	3.483	0	1	KGAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1	587863302	FZOAXTWXJCWCCA-UHFFFAOYSA-N	508.522	3.202	0	1	KGAF	
CCOc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(S(=O)(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)CC1	1857553816	TXUWSKNGSNTMNH-KPKJPENVSA-N	658.181	3.354	0	1	KGAF	
CCCCC[C@@H]1C[C@]2(O)[C@H](O)[C@H](O)[C@H](Oc3cc(C(=O)O)cc4cc(C)c(C(C)=O)c(O)c34)O[C@@H]2[C@@]2(O)CCC[C@@H]12	2356355086	DARRKIXYSHSMBZ-CEHSRCANSA-N	572.651	3.443	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCc1nc(-c3ccccc3)no1)[C@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356387700	DWIYWTFWWLMUGE-OCOQMYJFSA-N	564.646	3.380	0	1	KGAF	
CC(=O)C[C@@H]1[C@H](OC(C)=O)[C@H](CO[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(OC(C)=O)cc4)coc3c2)[C@@H]1OC(C)=O	2356735302	NGBAFYSTKQXCPE-AZEWPOPBSA-N	870.810	3.210	0	1	KGAF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356762623	JDZGRSUAPCXYEM-BSDZUQITSA-N	583.682	3.367	0	1	KGAF	
CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4cccc5c4CCN[C@@H]5N)=C3C2)c1	2356849539	PLFFFBPLVYIXAP-CWAYLNQUSA-N	574.722	3.416	0	1	KGAF	
C[C@@H](CCCCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)N=C(N1)N32)OC(=O)[C@@H]1[C@H](C)N[C@@H]2NC(=O)C[C@@H]3CC[C@H]1N32	2356868652	XECRMSRKSAZFEY-XEQZSCFXSA-N	542.769	3.236	0	1	KGAF	
COc1ccc([C@H](c2nnnn2-c2ccc(OC)cc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1	72104518	RQRXPOYEJZFRAF-AREMUKBSSA-N	525.613	3.197	0	3	KGAF	
CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1	72104664	ICCMFMCYWTUKIC-HHHXNRCGSA-N	603.145	3.345	0	3	KGAF	
COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95892813	QTFAPORQFWHYLC-XFQXTVEOSA-N	508.980	3.085	0	3	KGAF	
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C3(CCOCC3)OC[C@@H]2Cc2ccccc2)cc1	14953682	IWXVUTHBNOZHND-RRPNLBNLSA-N	586.751	3.256	0	1	KGAF	
O=C(O)COCCCC[C@H]1[C@H](CNS(=O)(=O)c2ccc(F)cc2)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2	26014270	JYLLXBVJECJDGL-LCXINAFSSA-N	509.571	3.488	0	1	KGAF	
CO[C@@H]1O[C@H](CNC(=N)NC(=N)N)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1	26183129	MLYUMHLWPBSNLD-JQPIIJRMSA-N	547.656	3.121	0	1	KGAF	
CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@H](CC)NC(=O)c2ccc(C(=N)N3CCC(O)CC3)cc2F)CC1	26396822	NSXMNJVSOKYCEJ-DEOSSOPVSA-N	546.684	3.334	0	1	KGAF	
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ncc(CO)n1C	27105854	UICFCOFDSWADFQ-ORYMTKCHSA-N	718.987	3.230	0	1	KGAF	
COc1ccc(-c2cc(SC)nc(Nc3nc(NCCCN4CCOCC4)nc(NCCCN4CCOCC4)n3)n2)cc1OC	42924147	BPXCJWNDXYMDTA-UHFFFAOYSA-N	640.815	3.080	0	1	KGAF	
COCOc1cc(OC)ccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1	44405132	OIUWDMOSKOGIMQ-VWLOTQADSA-N	532.593	3.254	0	1	KGAF	
O=S1(=O)Nc2c(cc(F)c(F)c2Nc2ccc(I)cc2F)OC[C@@H](O)[C@H](O)CC12CC2	68267680	FENWEVRRFMFDBS-ZIAGYGMSSA-N	570.327	3.231	0	1	KGAF	
CCOC(=O)N1CCN(c2cc3nc([S@@](=O)Cc4ncc(C)c(OC)c4C)[nH]c3cc2NC(C)=O)CC1	72174670	NQQAYYOVDJHJJX-DIPNUNPCSA-N	528.635	3.128	0	1	KGAF	
Cc1cccc(C(=O)Nc2ccc(-n3cnn(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)c3=O)cc2)c1	72177965	AGKDKSMYRQYTGJ-MHZLTWQESA-N	531.523	3.052	0	1	KGAF	
Cc1ccccc1C(=O)Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1	72177966	CLAXEYFHOSCIIW-MHZLTWQESA-N	531.523	3.052	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(F)cc1)C(=O)c1ccccc1	82196651	UMVAKAUZCNROTQ-SXOMAYOGSA-N	517.601	3.443	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C	82236820	NNHDCVWGZLWTKI-ZPMCFJSWSA-N	525.115	3.108	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(Cc4ccccn4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	95610376	DBEGQLGZFWSADG-XLTIUPLHSA-N	749.003	3.083	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	95614290	XPWGEIGKKBITIR-IEVKGZDRSA-N	836.003	3.009	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95837110	WEPIMXJLENMARA-KYTVRQNUSA-N	605.710	3.167	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95837148	JIVQHRCMRGEILI-GGUMNFRJSA-N	509.603	3.085	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95850744	NEJFTABTHXHYFG-AXHZCLLHSA-N	593.749	3.090	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)c3ccncc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95856712	RWCQFJGOOHAVAK-QJMRKGMQSA-N	564.643	3.252	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95859271	PPYWVCVFIVORDV-CEYNDMKZSA-N	531.675	3.058	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1c(C)noc1C)CC31CN(CC2CCOCC2)C1	95867529	VHGYWENKJQVQTR-JOCHJYFZSA-N	509.607	3.342	0	1	KGAF	
O=C(NN1CCC(N(CCO)CCO)CC1)OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2CS(=O)(=O)c2ccc(F)c(F)c2)CC1	96142705	DKYNIQXBBAYODT-URLMMPGGSA-N	654.752	3.356	0	1	KGAF	
CC(C)(C)CC[C@]1(C)CN(C2CC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O	100095198	QVVASGCIHVPYBO-HSZRJFAPSA-N	524.665	3.220	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccco4)C[C@](C)(O)[C@@]13OC2(C)C	101329029	FHEIQFBGQDHGKU-JLPHXNQSSA-N	574.579	3.216	0	1	KGAF	
CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1NC(=O)OCc1ccccc1	103270976	IXWYGOSFRDOORT-ATALWYEFSA-N	504.583	3.353	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CNC(=O)OCc2ccccc2)C1	104594349	LQPUUQVJZGUEQC-PKTNWEFCSA-N	578.710	3.134	0	1	KGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)ccc1OC	104607165	ZPBUIFZBRCUZDX-VVYCWGTDSA-N	514.619	3.036	0	1	KGAF	
CCCCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](O)[C@H]2C(C)=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C	137083763	RHQDEEDZJCZIOP-ZIWVANHVSA-N	564.672	3.318	0	1	KGAF	
O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1	138804832	LEQUWEAXSVQMKU-QGZVFWFLSA-N	505.902	3.375	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349334	WMCAEQASQDNTCO-QSXPHGPDSA-N	796.917	3.456	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)/C(=C/NC(C)(C)C)C(=O)N2	150535683	GZOQOMRIPHHODZ-KNULWNILSA-N	670.829	3.474	0	1	KGAF	
COc1cccc(C(=O)O[C@H]2[C@@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@@]32OC(C)=O)c1	169345464	NGFBCBPGTFZFPQ-AKOBRMTLSA-N	857.947	3.433	0	1	KGAF	
C[C@@H]1COB[C@@H]1NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2	195317535	UNXYFGOFXOADIV-ZXEXBSTBSA-N	624.588	3.462	0	1	KGAF	
COc1ccc2c(c1)c(CC(=O)OCOC(=O)[C@@H]1CCCN1[N+](=O)NOCOC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1	200460212	KQNVZHNZRPQESV-VWLOTQADSA-N	618.019	3.002	0	1	KGAF	
Cn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cc(OCCO)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1	205652838	SESUGVPQBNLAEV-HLIPFELVSA-N	523.487	3.040	0	1	KGAF	
COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(NCc3ccccc3N(C)S(C)(=O)=O)n1)CCN2	221703069	MLYQWCVFYNSALM-UHFFFAOYSA-N	539.662	3.041	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	257618698	XCHARIIIZLLEBL-PHCSWRKZSA-N	664.833	3.093	0	1	KGAF	endogenous,in-man
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	263597978	HKBCLKRVQCJQGZ-GHXUOPFNSA-N	616.763	3.393	0	1	KGAF	
Cc1cncc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)c1	299825759	FRCZZUPRMLPOQM-UHFFFAOYSA-N	576.523	3.252	0	1	KGAF	
CCOC(=O)CCC(=O)CC[C@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281784	JPGQVPNDJSCHDM-APFQIPFXSA-N	757.583	3.247	0	1	KGAF	
C[C@]1(c2c(Br)ccc(Cl)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289013	AWILRAIMLMDEAQ-TWMXGUFLSA-N	667.864	3.366	0	1	KGAF	
CCOc1ccc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309157	XFYNHDBDQNMWHH-NVGCTPTOSA-N	642.657	3.238	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C	587725916	SVLSIBYDXJYEID-MKISGKPNSA-N	633.465	3.027	0	1	KGAF	
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	888075730	ZDZOTLJHXYCWBA-SNJOVONOSA-N	807.890	3.260	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1ccc(OCC(=O)OC(C)(C)C)cc1	961949285	IYRMSEJBMZPRLA-XEVVZDEMSA-N	587.673	3.188	0	1	KGAF	
CN1CCc2c(Br)cccc2[C@@]12[C@@H](C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl)C(=O)[C@@H](O)C[C@H]2O	963270005	NGRFCDAYYLWTTR-DOWOIAEBSA-N	668.912	3.462	0	1	KGAF	
CCOC(=O)[C@]1(c2ccc(C3OCCCO3)c(F)c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963686411	KKICNJZXAAILFV-IUEKTVKYSA-N	592.620	3.181	0	1	KGAF	
C[C@H]1CN(C2COC2)C[C@@H](C)N1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1	1772638598	VNIPBGOGRAAHLT-BGYRXZFFSA-N	528.661	3.491	0	1	KGAF	
CO[C@@H](C)CN1C(=O)c2c3c(c(O)c(=O)n2[C@]12CC[C@H]1C[C@H]12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772645974	DBVDNZRKBVBRKB-LJPHUDMFSA-N	515.969	3.118	0	1	KGAF	
COc1cc(N=c2[nH]c(N3C[C@H](C)N[C@H](C)C3)ncc2F)ccc1NC(=O)c1cccc(Br)n1	1857555345	FNTYNMNNLSPEGI-OKILXGFUSA-N	530.402	3.386	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCNC(=O)c3c(C)nn(C)c3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[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	1857774079	CXDIBVWTMGBPJW-ARLSPDBYSA-N	962.664	3.440	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c([C@H](c3cc[nH]c(=N)c3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCc1ccc(=N)[nH]c1	2356292962	BJWYTDMOCCZKIM-QITLUZOASA-N	738.794	3.396	0	1	KGAF	
CC(=O)NCCS[C@@H]1CC(=O)[C@H](O)CCC(C)=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]32C1=O	2356326432	XEUIJZSFKASMIJ-WEQHZWLKSA-N	518.720	3.213	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@@H]2O[C@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O[C@H]3O[C@@H](CCC)CCCCC[C@@H](O)C(=O)CCC(=O)OC[C@H](O2)[C@H]1OC(=O)C=Cc1ccccc1	2356617800	RTVXDHYKIASJTP-VXXHSETNSA-N	818.910	3.401	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](O)C[C@@H](O[C@@H]4[C@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(C)=O)[C@]6(C)[C@H](C(C)=O)CC[C@@]76O)C5)C[C@@H]4OC)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@@H]1O	2356672593	QJCQLSCHXQYDCB-VAVMTVGMSA-N	955.145	3.119	0	1	KGAF	
COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C	2356680832	WAQCRPPEESZBBB-HVDOQIGJSA-N	550.733	3.340	0	1	KGAF	
Cc1cc2c(c(O)c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1O)O3)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@H]1C)O2	2356726568	XPCAPFZNSNDTQW-IYQGIQCDSA-N	566.559	3.149	0	1	KGAF	
CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCCO	2356744208	LNYDMLQGXOGIFN-NIIFMQKASA-N	555.672	3.188	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)c(=O)cc1[C@H](NC(C)=O)CC2	2356754475	GGHLNLJFKXWCKG-POCHDABASA-N	569.655	3.279	0	1	KGAF	
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)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1	2356773316	WNRDHIDWADTLIO-VHCINYDHSA-N	634.851	3.463	0	1	KGAF	
CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O	2356820777	FOCKVLFURVJJQP-WQDGKYIDSA-N	668.880	3.463	0	1	KGAF	
CNCO[C@@H]1Cc2c(cc(OC(CO)CO)c3c2C[C@H](Cc2ccc4c(c2)=CCN=4)c2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1	2356842981	NAMFKBFSEBBSAD-OYQNDBQWSA-N	652.744	3.040	0	1	KGAF	
COC(=O)[C@H](c1ccccc1)N(Cc1cccc(CN([C@@H](C(=O)OC)c2ccccc2)S(C)(=O)=O)c1)S(C)(=O)=O	38152148	NVFXSDRCIHISOF-WMPKNSHKSA-N	588.704	3.038	0	3	KGAF	
CCc1nc2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(CCN(C)C)CC1CC1	61925773	UOIMNOHXXMTZSC-UHFFFAOYSA-N	506.651	3.394	0	3	KGAF	
CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	777700	LFQHGQRDAQVPHL-AREMUKBSSA-N	550.725	3.495	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCO	14943395	PKOHXONANBPFJD-NPVSZXFSSA-N	569.743	3.372	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(-c2ccccc2)c1)C(N)=O	14945945	HUPMEFWUWBYIQC-YRCZKMHPSA-N	607.755	3.278	0	1	KGAF	
COc1cc(CC(=O)N2C[C@@H](Oc3ccccc3)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C	14966102	FQZFXECFUKRRQS-WNJJXGMVSA-N	629.714	3.467	0	1	KGAF	
CC(C)[C@@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NS(=O)(=O)C2CCCCC2)c1=O)C(=O)C(F)(F)F	26015909	QBGJUUQENCBSBC-HXUWFJFHSA-N	560.570	3.396	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3cccnc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@H]2C=CC=C[C@@H]21	26576648	ZDSLLBLLWIHXNT-JWUUFLJZSA-N	723.793	3.103	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)NCc2ccc(cc2)OCCOCCNC1=O	26990732	TZULDDUNYAGRDC-JFKVGHNISA-N	745.918	3.240	0	1	KGAF	
C[C@@]1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	27712060	WHAMHFBSIWLDIJ-RXVVDRJESA-N	501.388	3.054	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](Cc2ccccc2)[C@H]1C(=O)N1CCOCC1	29467413	DDPPBKSFIPPHAN-XPLARICQSA-N	668.901	3.357	0	1	KGAF	
CCCn1c(=O)c2c(nc(-n3cc(I)cn3)n2Cc2ccccc2)n(CCC)c1=O	40566752	IIXLKKGNJNOSOT-UHFFFAOYSA-N	518.359	3.018	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CC[C@H](O)C4)c3)nn2C[C@@H](O)CN2CCC(c3ccccn3)CC2)C1	49793248	OYXMEFKTEQQIOT-DQEYMECFSA-N	722.856	3.207	0	1	KGAF	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	66124027	UHYAVUSNKRTTSS-TUPCFRFDSA-N	570.623	3.408	0	1	KGAF	
COc1ccccc1CNc1nc(N(C)CCN(C)C(=O)c2cnccn2)nc2cc(OC)c(OC)cc12	82118162	VLMOEGOGAVPCAM-UHFFFAOYSA-N	517.590	3.266	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2	82165579	CZCDGAMCQSYUBD-IZZNHLLZSA-N	520.674	3.172	0	1	KGAF	
CC1(COc2c(N3CCN(S(=O)(=O)Cc4cccc(N)c4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1	84671666	HVMKZRCGDKKIFM-UHFFFAOYSA-N	544.077	3.299	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95541771	YCORHQFIUPALIG-KQXRJBDZSA-N	776.980	3.439	0	1	KGAF	
O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1cn[nH]n1	95594158	KNZRWRDSESFSHQ-VPKVUBIPSA-N	560.000	3.067	0	1	KGAF	
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	95610545	ZDZOTLJHXYCWBA-FCLKLXQTSA-N	807.890	3.260	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95663579	MTFDVIIDZKMIIW-PAPQREIWSA-N	629.692	3.205	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95754301	XZPJZQRXIJDAIW-GNBJCERTSA-N	599.710	3.405	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)CC1CC1	95834849	JHXJRFWOBYVITI-QZTZHPFYSA-N	519.639	3.188	0	1	KGAF	
COc1ccc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c(OC)c1	104480751	DSCDITOLPJMLKO-SVBPBHIXSA-N	561.635	3.433	0	1	KGAF	
CN1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc4c3cnn4-c3ccc(F)cc3)cc2)CC1	115312468	HRRUHZIKMAGKFB-UHFFFAOYSA-N	507.591	3.031	0	1	KGAF	
COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@@H]3CO)cc2OC)ccc1O	195429158	LCXGTSCVCJANHX-DFTNRRLTSA-N	584.618	3.115	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](C(=O)OC)C(C)C	201543635	RTDHGQYHDSTXNG-VTLKACFESA-N	746.991	3.356	0	1	KGAF	
COC(=O)[C@@]1(O)OC[C@@]23[C@@H](OC(=O)/C=C/c4ccccc4)C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@]4(C)CO[C@@H]([C@@H](O)[C@@](C)([C@]56O[C@@]5(C)[C@H]5C[C@@H]6O[C@@H]6OC=C[C@@]65O)[C@H]12)[C@@H]34	255259541	PNGKXFPGBYNSCI-FIGGFWPJSA-N	812.865	3.085	0	1	KGAF	
CO[C@H]1[C@H](C)O[C@H](O[C@@H]2[C@@H](O)CO[C@H](O[C@H]3C[C@H]4CC(=O)[C@]5(O)O[C@@H](C[C@@H]5C)C(C)(C)[C@H](/C=C/C=C/C(C)C)OC(=O)C[C@H](O4)[C@@H]3C)[C@H]2OC)[C@@H](OC)[C@@H]1OC	255280455	XHNNUQSFYPLOKK-INJILUOTSA-N	798.964	3.255	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)CC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205108	XPPHLKDPPKGVJV-BHKGNFJISA-N	623.732	3.378	0	1	KGAF	
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CC12CN3CC(C)(CN(C1)C3c1ccc(N)cc1)C21N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962646098	WEPCLCWPNNWQAQ-MROVBQIPSA-N	502.537	3.318	0	1	KGAF	
COc1ccc2c(c1OC)[C@@](CC(=O)C(F)(F)F)(c1ccn(C)n1)N(C(=O)c1ccccc1N)CC2	963135918	GEYJPFOSQMTHHL-XMMPIXPASA-N	502.493	3.483	0	1	KGAF	
CCOC(=O)C1=C(CN2CCS(=O)CC2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br	1772605543	MUZLRNIRKDVCIS-SFHVURJKSA-N	541.468	3.017	0	1	KGAF	
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CC(C)[C@@H]1NC(=O)C(C)(C)C=Cc2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O	1857750299	PBRSIHXDDHBUFT-JHFSOIRNSA-N	549.672	3.033	0	1	KGAF	
COC(=O)[C@H](CCSC)NC(=O)CCC(=O)Oc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC	1857766183	JPIHETNMHGHNBB-ZRBLBEILSA-N	617.717	3.383	0	1	KGAF	
C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3OS(=O)(=O)O	2356316662	GLYPHOJMMLQNJQ-VWLUZCSOSA-N	529.696	3.421	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@@H](OC(=O)c5ccccc5)[C@@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(OC(C)=O)[C@H]1OC(=O)c1ccccc1)[C@]2(C)O	2356375565	BSWSCSMJOUKQGT-MVNDRBGTSA-N	915.898	3.374	0	1	KGAF	
COc1cc([C@H]2OC[C@@H](Cc3ccc(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)[C@H]2COC(C)=O)ccc1OC(C)=O	2356424292	MQYUPFADGZFBJL-HSAYILNRSA-N	774.769	3.201	0	1	KGAF	
CC[C@@H]1C[C@H](C)[C@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)C=CC=CC[C@H](C)OC(=O)C[C@H](O)[C@H](OC)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@H]1O	2356537895	KHMFVGCYAPJHTA-PUKQRWNESA-N	829.082	3.146	0	1	KGAF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H](O[C@H]3O[C@H](CO)[C@H](OC(C)=O)[C@@H](O)[C@@H]3O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@@H]4[C@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)C1(C)C	2356556782	ORSAQZNKGQGVFO-AGABPTBHSA-N	738.956	3.242	0	1	KGAF	
CC[C@H](C)CCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O	2356566228	CWWWHXMQYXOJSZ-FCTLLVHJSA-N	867.054	3.282	0	1	KGAF	
O=C1N[C@H](Cc2ccc(F)cc2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]12	2356774171	RYMDIDSCGVDVKK-SXJAIGIASA-N	682.756	3.189	0	1	KGAF	
CC(C)[C@H](O)C(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]5O)CC[C@]4(C)C3=CC[C@@]12C	2356843781	NPGMKRXZXCEEDA-NXMPCDEMSA-N	738.915	3.015	0	1	KGAF	
CCCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O	13490038	NXIFQDCSZVPVLT-OAQYLSRUSA-N	511.575	3.050	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1	13759541	FRACLEVIDYQZNB-ZEQRLZLVSA-N	511.619	3.159	0	1	KGAF	
CCOC(=O)CCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C	14967590	CKOOPCQQFYOAEC-KAMZKSLDSA-N	524.699	3.099	0	1	KGAF	
Cc1cnn(-c2ncnc3c2ncn3C[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1	22937611	YZHCCUCYDYPJER-RUZDIDTESA-N	508.630	3.089	0	1	KGAF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NC[C@@H](O)c1ccccc1	27405610	ZTHSETGUYKRPPC-JCYYIGJDSA-N	559.663	3.474	0	1	KGAF	
COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)[C@H](O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC	40913968	WAIJSAHPQFLUGE-PWWSGAPCSA-N	528.598	3.245	0	1	KGAF	
CN1CCN(Cc2ccc([C@@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)CC1	62225049	KOIKIOIHIGLQAU-LJAQVGFWSA-N	514.722	3.118	0	1	KGAF	
O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21	71316755	YYTCWUDLORCZAE-IBGZPJMESA-N	525.558	3.001	0	1	KGAF	
Cc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)NCCCN3CCN(C)CC3)co2)cc1	82071560	WVLDJHKTHPEYGM-SANMLTNESA-N	535.714	3.436	0	1	KGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)Cc1cccc(OC)c1)CC3	82222899	BGNIFBYEDQHMDB-GOSISDBHSA-N	531.613	3.283	0	1	KGAF	
C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O)c1ccccc1	82236480	BTNRRQJJDVGKDC-ZBLYBZFDSA-N	514.626	3.245	0	1	KGAF	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2n2cc(Cn3cc(I)c(=O)[nH]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1	95550557	NKMNFFRSQATFHI-YKILCQELSA-N	815.625	3.486	0	1	KGAF	
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C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95602339	NQBSYXGUJZNUSC-ASHZAFPQSA-N	553.656	3.133	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NC(=O)CCCCCC(=O)Nc3ccccc3N)cccc2C1=O	95809485	YDAWVTVXZRUUDX-IWHLBADBSA-N	683.832	3.071	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	95834241	ROXPMFGZZQEKHB-YZZKKUAISA-N	567.108	3.411	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95834898	FTHSYOCLCTUJQN-QZTZHPFYSA-N	585.683	3.476	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2	95850259	DREOLLAWVILHHY-GNBJCERTSA-N	599.710	3.405	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95862532	QLQVUMCVDZIASW-KERYWQKISA-N	631.773	3.345	0	1	KGAF	
CCOc1cc(C[C@H]2SC(N3CCN(C4=NC(=O)[C@@H](Cc5ccc(O)c(OCC)c5)S4)CC3)=NC2=O)ccc1O	96910706	OUNUUJGPJBTEDI-DNQXCXABSA-N	584.720	3.294	0	1	KGAF	
COc1ccc(OCCN2C[C@@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC	101674697	SKHXTJALGUZKRW-JXFKEZNVSA-N	517.629	3.147	0	1	KGAF	
CC(C)OC(=O)N(C)C[C@H](Nc1ncnc2c1=CCCC=2C(N)=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1	166982371	KVMFMAFRXJBOKN-DEOSSOPVSA-N	607.509	3.332	0	1	KGAF	
COc1cc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(OC)cc3OC)nn2)cc(OC)c1	169352348	QPIFOVFUHMPXCC-UHFFFAOYSA-N	504.547	3.429	0	1	KGAF	
C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@H](C)CC)[C@H](C)OC(=O)[C@H](C(C)C)NC1=O	169371089	JELPMFCCZQVXAV-PDVOZBQZSA-N	967.263	3.475	0	1	KGAF	
CC(=O)O[C@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](OC(C)=O)[C@H]1O	255272342	UXBDSTDTKIZOPD-NYYPZDBGSA-N	967.156	3.126	0	1	KGAF	
COC(=O)C[C@H]1[C@]2(C)C[C@]34O[C@@]5(C)O[C@@]6([C@@H]7CC(=O)O[C@@H](c8ccoc8)[C@]7(C)CC[C@@]6(O5)[C@]13C)[C@@H](OC(C)=O)[C@]4(OC(C)=O)[C@H]2OC(C)=O	255284929	YPMCZGZXAYJNQF-ZRXADVTKSA-N	686.707	3.439	0	1	KGAF	
CCn1c(=O)c2c(no[n+]2[O-])n([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1=O	299823221	DHCIINVPUNPKQR-QWOIFIOOSA-N	600.628	3.090	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OC(F)(F)F)cc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290460	WCNDNWUKHGLEDI-ABPSVTMWSA-N	685.398	3.298	0	1	KGAF	
CCN(C(=O)[C@@H]1C(=O)N(C)c2cccc(Cl)c2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3)c1ccccc1	587291268	OASPFRBCTFUGFG-CRHFMFHISA-N	773.191	3.091	0	1	KGAF	
Nc1ncc(C2CCC(NC(=O)CO)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1	1772618248	SUCNGCMDLVHHCX-LHMWJSETSA-N	542.011	3.116	0	1	KGAF	
CN(C)C(=O)c1nc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)ccc1C(F)(F)F	1857562188	KTWCSJHBHXIJFD-IBGZPJMESA-N	520.434	3.001	0	1	KGAF	
CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)OC)c1	1857637178	IIZRLNOBXIGZFR-UHFFFAOYSA-N	509.581	3.363	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@H](NC(=O)c3cn(Cc5ccc6c(c5)OCO6)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	1857772805	ZXBNZBBFDCFJBH-XNIDFOTDSA-N	642.621	3.215	0	1	KGAF	
CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)[C@H](NC(=O)c3cccc(C)c3F)C3CCCCC3)CC2)C1=O	1911574982	VEUHXNSTBPQLMM-MUUNZHRXSA-N	577.701	3.226	0	1	KGAF	
CCc1ccccc1C=CC[C@H](C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@H](O)[C@H]1O	2356321648	IEBZXOUZMARTNC-HKRRRURFSA-N	702.757	3.187	0	1	KGAF	
C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cnccn4)nc3[C@H](C)[C@H]2[C@@H]1O	2356478187	VLNSZZSTJMAVGK-HMEXEJRCSA-N	515.705	3.450	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC)Oc2ccc(OC)c(c2)C=CNC1=O	2356593232	BZZQDUJJXJCFBF-YGXSLXPDSA-N	647.817	3.037	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@@H]3C(=O)C[C@H]2[C@@]1(C)C(=O)OC	2356694799	JEPIEBDHKJYZEP-QOGFLCEGSA-N	517.663	3.472	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](NC)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC)C=C[C@H]1CNCCO	2356704950	OEOWYGBRKIQEJV-IZGPRUSNSA-N	629.887	3.460	0	1	KGAF	
CC=C(CO)C(=O)O[C@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(=N)[nH]c1	2356727971	VGBJIOZHXRCIDJ-BNHRFMORSA-N	588.613	3.348	0	1	KGAF	
COC(C)(C)[C@H](CC[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)C(=C3CC[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	2356729174	LDFQAHKOQAMTNF-PVNIMPSMSA-N	767.998	3.445	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@H](C)OC(=O)CC	2356729512	ODPNKPYOFDDULA-YQVCETDPSA-N	762.002	3.297	0	1	KGAF	
CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4cccc5c4CCN[C@H]5N)=C3C2)c1	2356849541	PLFFFBPLVYIXAP-GADKUWDNSA-N	574.722	3.416	0	1	KGAF	
COc1ccc(CN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1	758348	PLGHZOSGTANOMA-GDLZYMKVSA-N	578.710	3.011	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O	786581	GBEBUNBAWHZWLG-XTEPFMGCSA-N	548.684	3.104	0	1	KGAF	
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NS(C)(=O)=O	3915841	CFEMEYSXDKRIBE-DCMFLLSESA-N	679.861	3.391	0	1	KGAF	
CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	22467221	YWMRAKYSMGJXET-SSEXGKCCSA-N	636.863	3.274	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)N[C@@H](C(=O)C(F)(F)C(=O)O)C(C)C)C1Cc2ccccc2C1	27547740	CHHLKVBHQKGYMN-FTJBHMTQSA-N	601.647	3.363	0	1	KGAF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(C[C@@H](CCN2C(=O)c3ccc(OC)cc3C2=O)C(=O)O)CCCCC1	29464063	YZEPUSAWUGGWQU-RLWLMLJZSA-N	593.677	3.205	0	1	KGAF	
COc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Sc2cccc(N(C)C)c2)CC1	40938411	XCISKIZFGMYESY-JOCHJYFZSA-N	521.687	3.220	0	1	KGAF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1cccc(CN2CCOCC2)c1	43278637	LYKJZXVKPVATSG-CEJQVZHGSA-N	565.707	3.479	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC	71782891	RZKGYUBITDXCBT-YDIMBITNSA-N	505.575	3.029	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC	82165557	WNJBYAKPJQAWPL-LQGLAIQGSA-N	500.684	3.366	0	1	KGAF	
CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2	82181969	MOLUTWYEERZXDW-QFIPXVFZSA-N	504.697	3.264	0	1	KGAF	
C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O)c1ccccc1	82236479	BTNRRQJJDVGKDC-IDISGSTGSA-N	514.626	3.245	0	1	KGAF	
O=C(CCN1CCOCC1)Nc1cc(-n2cccn2)c2[nH]c3c(-n4cccn4)cc(NC(=O)CCN4CCOCC4)cc3c2c1	84670245	ZATGIVPYODKKKG-UHFFFAOYSA-N	611.707	3.014	0	1	KGAF	
CC[C@H](C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(OS(=O)(=O)O)cc1)N(C)C	85948789	WDFYWWGDTRJXQU-WDNCENIBSA-N	545.658	3.487	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](CO)C(N)=O	95548626	OKCFBSOEXVCKNI-LVAZSYGDSA-N	861.135	3.492	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CC2)O3)cc1	95754836	QXAOQHVOPCCVBV-BUEREQSYSA-N	529.703	3.287	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95832847	VFBXZESSZXKRAU-KERYWQKISA-N	597.709	3.477	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NC(=O)C3CC3)cccc2C1=O	95833925	JIVQHRCMRGEILI-YTZAWJCFSA-N	509.603	3.085	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(C(=O)O)cc1)O2	95856183	IVCWXLSTMUVHLA-MHPIHPPYSA-N	526.634	3.267	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21	104455081	WZYCRRAACPBPPX-DMTNHVFBSA-N	618.797	3.469	0	1	KGAF	
CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	104502880	QKYVWGFLSCFKRV-HZFUHODCSA-N	553.700	3.445	0	1	KGAF	
COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1	104762544	PPPNUSSAPSVYSG-UOSMJJQQSA-N	550.700	3.108	0	1	KGAF	
N[C@H]1C[C@@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149157439	UQVNDLXCWMYEIP-PVOBNBDXSA-N	548.619	3.025	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)c1	169710791	AKPAWWJWAAXTNB-DEOSSOPVSA-N	514.051	3.299	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@@H]3[C@@H](C)C3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(OCc3ncccn3)cc12	210840930	JCKWSCOGPWSJDQ-ABOBMDNISA-N	571.465	3.153	0	1	KGAF	
CC[C@@H]1C=C(C)[C@@H](O)[C@@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	254077779	NOQNPBXNHMZMTC-OHAXOYIFSA-N	808.019	3.444	0	1	KGAF	
C[C@H]1O[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[C@H](O)[C@@H]1O	255248013	NQOMDNMTNVQXRR-YLRCKWPCSA-N	504.664	3.485	0	1	KGAF	
CC[C@H](C)C(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@]23OC(C)(C)[C@H]1[C@H]3OC(C)=O	299831034	NGPBJNRCCJBPGZ-NRBWKWKYSA-N	632.703	3.161	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1)C(=O)c1ccccc1	299883239	QZKXMTYYZDMHSJ-IDZRBWSNSA-N	557.691	3.097	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1	586933042	JCQDBUZWTVDSTP-UHFFFAOYSA-N	504.450	3.067	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(C(=O)O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205547	RXDIAMHVIDZZON-ZRFOLKJESA-N	575.622	3.283	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Cl)cc2[nH]1	587231032	KYFRUKKSAYGKDX-UHFFFAOYSA-N	648.194	3.416	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(Br)cc2)(c2ccco2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284230	XLWCZAPONWMKPK-YUFYRPNISA-N	667.461	3.195	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(Cl)cc2)([C@@H](O)c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285429	MFCHYLZVBPANOO-IZYGBDRKSA-N	663.075	3.178	0	1	KGAF	
CN(C)/C=C/[C@]1(c2ccc(Cl)cc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285971	OCTXOIYPQWJZRG-LAYNQKRDSA-N	660.503	3.174	0	1	KGAF	
O=C1c2ccccc2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cccc(Br)c21	587286252	MCBZIWIBPQLRLW-QIMPWMGPSA-N	703.494	3.147	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(=O)N(CCc4ccccc4)c4ccc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286651	OJMXVUZEEQMHQN-QQAVAHMLSA-N	746.563	3.143	0	1	KGAF	
CC(C)[C@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288546	JTRFFVUYPJQONO-CVIZDBQZSA-N	632.584	3.466	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(Cl)oc4ccccc24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291853	SXUVJBPULUBRFJ-LATSPALZSA-N	596.972	3.037	0	1	KGAF	
CC(C)(C)OC(=O)n1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(O)cccc21	587299130	PTKJQTSFHHDEEG-NOPWWDKOSA-N	677.659	3.081	0	1	KGAF	
COc1ccc(C2=C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3cc(OC)ccc3O2)c(OC)c1	587315871	OXJODGGDSAENGI-OIPLQSNLSA-N	728.703	3.251	0	1	KGAF	
CCOC(=O)C[C@]1(c2cccc(S(=O)(=O)N(C)C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607365	MDEOSTLYOOVSIO-JYFHCDHNSA-N	511.552	3.453	0	1	KGAF	
COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NCCCC(N)=O)C2CCCCC2)cc(OC)c1OC	653687487	VMGIQKADEYUEBT-RDPSFJRHSA-N	503.640	3.139	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1ccc(OCC(=O)N2CCC(C)CC2)cc1	961947190	FBDIIDJGKBLHOW-MZSJJGOWSA-N	612.727	3.105	0	1	KGAF	
CCOc1cc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc(Br)c1OCC(N)=O	962976321	ZNRDHTZBJFSMLJ-FZKQIMNGSA-N	519.726	3.332	0	1	KGAF	
CCC(=O)Nc1cccc([C@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c1	963688112	QXIXXCVJWMKHRM-QEMZJVQQSA-N	501.583	3.331	0	1	KGAF	
CN1CCC[C@H]1c1cncc(-c2cn(CCOCCOCCOCCOCCOCCOCCOCCn3cc(-c4cncc([C@H]5CCCN5C)c4)nn3)nn2)c1	1857564953	JQGPKMIMLMJUON-LQDDJWCHSA-N	792.983	3.343	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2[C@H](O)C[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@@H]4CC[C@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@@H]1O	2356403676	QYKGFAFEQMXHRJ-NGGKRLAPSA-N	764.906	3.379	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@H](C[C@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)C1	2356432998	RSWCRIZKTCXEMI-UUGKYQMGSA-N	662.784	3.445	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H]2OC(=O)CC[C@]2(OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C	2356665259	ZSJFAQDKIXULKO-FHGHKDSVSA-N	808.871	3.438	0	1	KGAF	
CCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H]1C	2356785013	RBOUIDZVBXQNSJ-UITJLXAYSA-N	630.827	3.335	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)C[C@H](O)[C@@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]23C(=O)O[C@@](C)(C=CC=C(C)C)[C@@H]13	2356792605	JXQSTYNCEXSPKS-CVLHXQNZSA-N	905.088	3.120	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)C[C@@H](Cc2ccc3c(c2)=CCN=3)c2cc(O)ccc2-4)ccc1O	2356814653	CJZBPNVDDSBFNR-ZEUROAAHSA-N	579.649	3.478	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)C=C[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(O)[C@@H](OC(C)=O)[C@H]2C=C(C)[C@H]1OC(=O)c1ccccc1	2356875535	ZRBOGSQITRZXJM-JWSHTPHSSA-N	614.688	3.257	0	1	KGAF	
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	56897526	MYEJFUXQJGHEQK-AXCGWTDBSA-N	530.658	3.014	0	3	KGAF	in-vitro
COC(=O)C1(C(=O)OC)c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC(=O)c1ccccc1	95570284	MHZVBICEGRBNRG-XMMPIXPASA-N	507.564	3.429	0	3	KGAF	
NCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCCC1CCCCC1	13761920	NPBHBDBZCHCPLI-UIOOFZCWSA-N	539.806	3.024	0	1	KGAF	
CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1	22930700	UXKZMYMPEYJJKA-UHFFFAOYSA-N	511.626	3.057	0	1	KGAF	
COC(=O)[C@@](O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4	26006211	AXNLSACSJTXPHB-ZBVBGGFBSA-N	515.603	3.076	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1	26577149	HSBMXZBFFIYWNX-PJKILVJMSA-N	542.677	3.265	0	1	KGAF	
CC(C)CNC(=O)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C	26842420	VASWCZNNYHXDLS-RKSPLQEMSA-N	687.907	3.091	0	1	KGAF	
COc1cc2c(cc1C(=O)N1CCn3c(cnc3-c3ccc(F)cc3F)C1)c(C(=O)C(=O)N(C)C)cn2C	28708607	FOBYNQHMVPKSGV-UHFFFAOYSA-N	521.524	3.256	0	1	KGAF	
NCCOCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)Cc2ccccc2C1	28825174	GMWHYDAZOMZFAJ-NDEPHWFRSA-N	614.768	3.004	0	1	KGAF	
CC(C)NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(C)C	29037412	QIMOZJSXOGGKAV-FHQWFHQGSA-N	679.884	3.414	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C	44387569	YORUYHMMCZCFAB-SBFWRKJZSA-N	604.745	3.321	0	1	KGAF	
Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CCC3(c4ccccc4)CN(S(=O)(=O)C4CCCC4)C3)C[C@@H]2C1	49756838	UNBFIGLKGNIVIA-PSWAGMNNSA-N	537.730	3.013	0	1	KGAF	
CCCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(F)cc1	49777765	NBFLHFJMQDXWNG-VMPREFPWSA-N	607.679	3.084	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2nnc(-c3ccc(N(C)C)cc3)o2)cc1	49937614	QZFWUXSTOBKWML-RNCAPKPVSA-N	711.886	3.229	0	1	KGAF	
O=C(Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)C(F)(F)Cl	72107078	SZHARFNVMLXMCU-QFIPXVFZSA-N	544.912	3.176	0	1	KGAF	
COc1cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(NC[C@H]3CCCO3)c2cc1OC	82119603	WJGNWAXBDKNMAH-LJQANCHMSA-N	507.591	3.289	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82207936	JZOXWMPOEHWEIN-DQEYMECFSA-N	539.673	3.311	0	1	KGAF	
O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)[C@H]1CCCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F	95581531	NQFRITQTCVVWDE-KAYWLYCHSA-N	565.605	3.127	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95754771	WWHCVEOPPFVYJH-FYQCMVGJSA-N	517.630	3.010	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95755103	LBZTWAMCOJEJTQ-CJYOKPGZSA-N	597.713	3.009	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cn(nn2)CCCC1=O	95836529	JATGFWCPGFHVCF-OHUGHZGNSA-N	509.607	3.087	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95860900	ZRYCJVWXCNEQKV-XFAGBWLFSA-N	500.640	3.229	0	1	KGAF	
CC(=O)N[C@H](CC1=CC=C(OP(=O)(O)O)CC1)C(=O)N[C@H](C)c1ccc(OC2CCCCC2)c(C(N)=O)c1	96142623	UIGSZEXKPUTMEQ-WAIKUNEKSA-N	549.561	3.282	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC	150562765	QXIDYPVHAGHZKK-SVTGUICBSA-N	901.071	3.393	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)C(C)(C)C)C(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C	150593849	GWZSYMMFPPDARG-NSOVKSMOSA-N	699.805	3.132	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCOCCN(C)C)cs1	163589608	VENPCBFTCKKLQQ-RUZDIDTESA-N	672.830	3.246	0	1	KGAF	
C[C@@]1(Cc2ccc(P(=O)(O)O)cc2)NC(=O)C[C@H](c2ccc(CP(=O)(O)O)cc2)/C=C\C[C@@H](Cc2cccc3ccccc23)CNC(=O)[C@H](CC(N)=O)NC1=O	169343496	GPPWBJRNTGJGNA-FUAVNGDHSA-N	804.774	3.207	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@H]2[C@H](OC(=O)CC(C)C)[C@]2(O)C[C@@H](OC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C	169357294	CYNYXSSCXJIWDI-RSZZKFOTSA-N	809.947	3.236	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2F)CC1)C(=O)C(=O)NC1CC1	169702095	OQVJUAAFCYLUII-LEOXJPRUSA-N	638.545	3.350	0	1	KGAF	
COCCN(CCOC)Cc1ccc2cc(C(=O)[C@H]3C=NN(c4ccc5nc(C)[nH]c5c4)[C@H]3N)[nH]c2c1	205250764	NKOQGUAOVGXWMB-JIPXPUAJSA-N	503.607	3.037	0	1	KGAF	
CC(F)(F)CNC(=O)c1cccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1	222120337	KFANTUASJATNOF-LJQANCHMSA-N	656.677	3.161	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCc2ccccc2C=CCNC1=O	253684858	RUZCGDCNWPZDNR-UPRLRBBYSA-N	534.701	3.094	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@H](C)[C@@](C)(O)[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@@H](O)[C@@H]1O	255207634	DTBFNZSJBVOXES-AYSACYRHSA-N	692.887	3.005	0	1	KGAF	
C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	255211781	GCTHJJODZWGWQS-SQZZBCSBSA-N	778.977	3.292	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](C)CO)OCC	299874642	BSCQOWNKYSOXPD-STZQEDGTSA-N	512.584	3.233	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(N)c(N)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586908882	KAVGWXMRVOKLHJ-XSEOHNTGSA-N	566.699	3.125	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc(I)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128076	IOUIYNJITDRXMO-DZUOILHNSA-N	963.709	3.310	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(OC(F)(F)F)ccc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288518	JEZJKKDVYWLPLP-ABPSVTMWSA-N	685.398	3.298	0	1	KGAF	
COc1cccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1OCc1ccccc1	587307797	POKHUFWFNXBREN-KQIFFABSSA-N	658.656	3.225	0	1	KGAF	
C[C@@]1(c2cccc(-c3cccc(CC(=O)O)c3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315684	GUMCOGSGTUCKLH-QCHCXUROSA-N	670.667	3.105	0	1	KGAF	
Cc1c(O[C@@H](C)[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCC3	587315980	PRRQKWJHOQGRBA-OMVPGUTRSA-N	702.709	3.026	0	1	KGAF	
C[C@]1(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320368	PPNWWEOEVADJPU-XJSBJYOESA-N	726.156	3.266	0	1	KGAF	
CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H]3CN(S(C)(=O)=O)CCO3)c(=O)c3ccccc23)c(O)c1	587667271	XZIVWLYHOYYZEU-VWLOTQADSA-N	556.685	3.476	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC	587756302	CZOOLWOTOPNMEJ-OZAJXLCCSA-N	547.381	3.240	0	1	KGAF	
CCOC(=O)[C@H](OC(C)=O)[C@@]1(C)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962972254	QSRZGCMSOXHBLO-QRKVHIBLSA-N	573.982	3.009	0	1	KGAF	
CNC(=O)COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)cc1OC	963066048	GGOWMOIUQFVTPU-NOMHHCBYSA-N	553.612	3.388	0	1	KGAF	
C[C@H]1CN(c2ccc(C(F)(F)F)c(-c3cnc(N)c(C(=O)Nc4ncccc4N4CCC(C)(N)CC4)n3)n2)CCO1	1772636345	CDSMPVVXLHABBR-INIZCTEOSA-N	571.608	3.330	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)C[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@@]12C)[C@H]3OC(C)=O	2356466134	UNHCEURWPMIHQE-MOFVNALWSA-N	500.588	3.450	0	1	KGAF	
CC(=O)OC[C@H]1O[C@](CO)(O[C@H]2O[C@H](CO)[C@H](OC(=O)CCCCC(C)C)[C@@H](OC(=O)CCCCC(C)C)[C@@H]2OC(=O)CCCCC(C)C)[C@H](O)[C@H]1O	2356489143	LSTSIOYSAFHODX-BLVRYZDQSA-N	762.931	3.477	0	1	KGAF	
CCCCCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](O)[C@@H]2C(C)=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]12C	2356539532	RHQDEEDZJCZIOP-NDSMPPKUSA-N	564.672	3.318	0	1	KGAF	
CO[C@@H]1O[C@H](O[C@@H]2CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	2356562773	CVFNXWVSEJBHMJ-DVGKLMDYSA-N	766.966	3.105	0	1	KGAF	
CC=C1CN2[C@H]3C[C@]45c6ccccc6N[C@@]4(O3)[C@H]2C[C@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC	2356573859	CLCDMQIWPVOTMQ-VGVWKHCGSA-N	562.619	3.499	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCCC(=O)O)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2	2356715457	XKCDLVBYMDOCMB-ZBLYBZFDSA-N	569.655	3.281	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(=C1C[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)ON1)NO2	2356752730	MSUQRBGGMAYWIP-XSLAGTTESA-N	677.966	3.338	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)OC(=O)[C@H](NC(=O)c2cccc(N)c2O)[C@@H](C)OC1=O	2356786821	BCFRTNHKQCXFNX-KDYKSOQDSA-N	668.740	3.294	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H](O)[C@@H](C)O[C@H]1[C@]1(C)C(=O)C2=NC1=CC1=NC(=CC3=NC(=CC4=NC(=C2)C(C)=C4)[C@](C)([C@H]2O[C@@H](C)[C@@H](O)C[C@H]2OC(C)=O)C3=O)C=C1C	2356854691	RRKAZCFESTZESS-WFZXDQROSA-N	740.810	3.337	0	1	KGAF	
CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N[C@H]2CCCCN(Cc3ccccn3)C2)cc1	26383508	XPIVZNXRCWWQSS-AIHHMALZSA-N	582.748	3.494	0	1	KGAF	
CC(C)N(CCCNS(=O)(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)C(=N)N	28132692	OMSBZMRSWCTKJX-UHFFFAOYSA-N	530.526	3.402	0	1	KGAF	
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1Cl	28766162	LAQSIGINZGZCON-UHFFFAOYSA-N	518.735	3.357	0	1	KGAF	
C[C@H]1CC[C@@]2(C(=O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2[C@@H]1C	38143859	CLZXUPFAWZANJB-SGFYHPSZSA-N	648.834	3.413	0	1	KGAF	
CC[C@H]1C=CC(=O)O[C@@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)C(C)C)C1)OP(=O)(O)O	83923024	LOAKADZNOAGFPM-PVZOKEAMSA-N	599.658	3.230	0	1	KGAF	in-vitro
CCOC(=O)/C=C/[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1	84687238	IQQYHRQPYGMNDD-ONOODXEBSA-N	514.526	3.354	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95616221	XXMFNJNYWDVWMY-QTCSXKEMSA-N	761.969	3.064	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95849861	OSOZDPAMGFFICY-ISCCLHIJSA-N	617.746	3.037	0	1	KGAF	
Cc1nnc(NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)s1	96937873	AYOQZYIGBZUOIH-PGMDNKBISA-N	650.783	3.074	0	1	KGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	104610202	GFXHDTIZTWTOED-VLVIYKPJSA-N	570.683	3.444	0	1	KGAF	
O=C(N[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCS(=O)(=O)CC2)C1)c1ccccc1	114341906	JLZPKSPVSJYVHZ-TZIWHRDSSA-N	509.550	3.144	0	1	KGAF	
O=C(O)C(=O)N1C[C@H]2CN(c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)C[C@@H]2C1	114708437	FIBLLLAUGKSSSB-NHCUHLMSSA-N	521.662	3.126	0	1	KGAF	
CC[C@]1(O)[C@@H](C)C(=O)[C@H](C)[C@H](OC(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@@H](C)c2oc(C)c(C)c(=O)c2C)[C@H]1C	140341905	JNKMSCYJWSFNIT-NJEIKRNQSA-N	506.636	3.415	0	1	KGAF	
CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2OCC[C@@H](/C=C/[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](OC)[C@H]1O	253632550	HSNWVAHNEQGZIV-AQSONEIXSA-N	754.999	3.030	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(Br)cccc2OC(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289169	NFEAREVSEXJJJG-UFIAHDHXSA-N	685.398	3.298	0	1	KGAF	
C[C@@]1(c2cc(Br)ccc2OC(F)F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290183	SULHQRPYBLXQDW-BYZAAMDHSA-N	681.435	3.175	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1n[nH]c2cccc(Br)c12	961950126	LNHCAEGHPYEEDP-FXSPECFOSA-N	576.451	3.106	0	1	KGAF	
COc1ccc2c(c1)[C@]1(CCCC2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	962041857	GBYVUKRTNUCCHQ-OLWNVYNHSA-N	541.648	3.357	0	1	KGAF	
Cn1ncc(I)c1C(=O)Oc1cccc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)c1	962917393	GLJXOHQOJVLKGU-ROUUACIJSA-N	521.286	3.071	0	1	KGAF	
CCOC(=O)C[C@@]1([C@@H]2CCOC2)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962957131	STZGMSBINCUTRR-UEHUNHISSA-N	572.010	3.484	0	1	KGAF	
CCOC(=O)CC1CCN(C(=O)C[C@@H](CC)NC(=O)c2ccc(C(=N)N3CCSC3)cc2F)CC1	1772624070	PACNGEUJCLRLPB-LJQANCHMSA-N	506.644	3.248	0	1	KGAF	
CCCc1c(-c2nc(-c3ccc([C@@H](O)CN4CCN[C@@H](C(=O)O)C4)cc3)no2)noc1-c1ccccc1	1857600459	WPAXHVDZIROVIQ-YADHBBJMSA-N	503.559	3.403	0	1	KGAF	
CC(C)[C@@H]1NC(=O)NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O	1857604819	TVUGIKHYNPROAK-GNKBHMEESA-N	502.700	3.429	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCCCCCC[C@](C)(N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O	1857761862	FCGIKWSCRARHTA-JKRYBRSWSA-N	826.093	3.341	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@H]2C=C3[C@@H]4CC(=O)O[C@H](C5=CC(=O)O[C@@H]5O)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@H](CC(=O)OC)C1(C)C	2356404767	WJECNELINURYJS-LULYHHFXSA-N	586.678	3.445	0	1	KGAF	
Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@H](C)O[C@@H]2C=C1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)C4(CC4)N[C@@H]32)n2c1nc1ccccc1c2=O	2356629496	HPHYQZNMDQIWSH-SWMFQGSCSA-N	705.724	3.176	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1CCC[C@H](C=CC=C[C@H](O)C[C@H](OP(=O)(O)O)[C@](O)(C=C[C@H]2OC(=O)C=C[C@H]2C)CCN)C1	2356658593	XSMWXXNFIRCGST-XCRPNTPQSA-N	599.658	3.230	0	1	KGAF	
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	95599045	VKJLHZZPVLQJKG-JUHRILGKSA-N	506.724	3.026	0	3	KGAF	
CCOC(=O)CC[C@@]1(C(=O)OCC)C[C@@H](CC(=O)NCCc2ccccc2OC)C(=O)N2CCCC=C21	203469133	KACHAPFXNXJVLA-LYZGTLIUSA-N	514.619	3.163	0	3	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)NC[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1	205700247	VBPOAUBNKUOISK-ZEQRLZLVSA-N	540.509	3.496	0	3	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2CC(C)C)cc1	755945	HOFRFADFAXFZEK-XNMGPUDCSA-N	536.673	3.311	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2	756164	BOOOTDTYJCQHJX-IHLOFXLRSA-N	554.691	3.450	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cccc(C)c3NC(=O)[C@@H]2Cc2ccccc2)cc1	786815	GPOFZQVKYXHCAS-LMSSTIIKSA-N	556.663	3.199	0	1	KGAF	
CCCCS(=O)(=O)N[C@H](CCCc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2Cc1ccccc1)C(=O)O	3842591	CMPNEPDGENSXNT-HHHXNRCGSA-N	598.766	3.097	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(C(C(=O)O)C(=O)O)c(C(=O)O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O	3979523	CGOGPQNYHFBUEF-NSOVKSMOSA-N	629.666	3.049	0	1	KGAF	in-vitro
CC(C)C[C@H](O[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	13651490	PYXYCBMAOSXARX-SFTDATJTSA-N	506.492	3.299	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@]1(C)C[C@H](O)CC(C)(C)C1	13759532	RVUJRRBCTAYDMG-KOBSQPAKSA-N	531.694	3.485	0	1	KGAF	
C[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	14942881	ZWBLHWHBSYSDFK-BDBVNMLISA-N	577.788	3.056	0	1	KGAF	
COC(=O)c1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)c2nc3ccccc3o2)C(C)C)C(C)C)cc1	27311973	HODIJOSTSWEISE-HVCNVCAESA-N	576.650	3.384	0	1	KGAF	
CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@H](C(=O)NCCCCO)c1ccccc12	28706045	KXRQDVHALFIPTE-XTEPFMGCSA-N	562.755	3.168	0	1	KGAF	
CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C[C@@H]2C[C@@H]2C(=O)OCC)C[C@@H]2C[C@@H]2C(=O)OCC)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21	29125130	MTAFKZCVXGJVEX-UUFIHWKQSA-N	703.797	3.389	0	1	KGAF	
CCN(Cc1cc(=O)oc2cc(Cl)ccc12)[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	34718173	FLRZXQXHDBGMRH-MEDUHNTESA-N	517.050	3.284	0	1	KGAF	
O=C(NN1CCNCC1)c1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1	36127078	GQAYUTWIMYAGRV-UHFFFAOYSA-N	542.619	3.413	0	1	KGAF	
COc1ccc(N2N=C(S(C)(=O)=O)[C@@H]3CCN(c4ccc(C5(CN6CCCC6)CC5)cc4)C(=O)[C@H]32)cc1	40390806	DOZKWGKHXPBOML-RPBOFIJWSA-N	522.671	3.422	0	1	KGAF	
CC[C@@H](CN(C(=O)C(=O)O)c1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)O	49614867	YMFKPQJFMJWDRV-JTHBVZDNSA-N	673.716	3.118	0	1	KGAF	
COc1ccc(S(=O)(=O)N2c3ccccc3CC[C@H]2CCS(=O)(=O)N2CCC(NCC3CCOCC3)CC2)c(OC)c1	49694997	BPRTVWSFENDHFX-SANMLTNESA-N	621.822	3.414	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)COc4ccc(Br)cc4)CC3)cc21	49708867	IWWPNUWFEWTNRT-UHFFFAOYSA-N	532.366	3.349	0	1	KGAF	
CN(CCc1ccccc1)C(=O)[C@H]1C[C@@]23C=C[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5	49802986	XTSYSSUSRFOCHS-ZZVPPEEFSA-N	512.650	3.440	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@@H]2CC(=O)N2CCC[C@H](C(=O)O)C2)cc1	49813786	QXYJOWRQJACGAJ-ZCYQVOJMSA-N	672.229	3.475	0	1	KGAF	
CN(C)CC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)NCCn3nc4c5c(cccc53)C(=O)c3ccccc3-4)n(C)c2)n1C	52955872	KKCZCHUDXUEVCY-UHFFFAOYSA-N	592.660	3.107	0	1	KGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1	82193300	AEMZPNWFJIVQMB-SDHOMARFSA-N	516.598	3.187	0	1	KGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(OC)c1)CC3	82196437	KXVIKFSLVJAMFM-QGZVFWFLSA-N	517.586	3.354	0	1	KGAF	
N[C@@](O)(CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CCCCCC14CCCC4)C1(CCCC1)C(Cc1ccncc1)=C[C@H]3C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O	85507463	LXRHXPMDQMXYIJ-QVTPYNSVSA-N	768.930	3.310	0	1	KGAF	biogenic,in-vitro
C[C@]1(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1	101543881	QMTOBZMYQWILCD-IKLKXQMDSA-N	530.609	3.055	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1	104338311	KMNMJJYETYOSOA-RRPNLBNLSA-N	596.725	3.202	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626755	TUPLXIFEIOTYNE-XZWHSSHBSA-N	589.689	3.330	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4cc(OC)c5ccccc5n4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	164000146	RANNWARFEHEATE-UHFFFAOYSA-N	642.761	3.180	0	1	KGAF	
CCCCCCNC[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC	169371776	WDHWQDWDTZXTJP-YQSKFHJKSA-N	848.173	3.099	0	1	KGAF	
O=c1cc(N2CCN(Cc3ccccc3)CC2)n(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)c(=O)[nH]1	205359356	MSHFACDQLFPWQR-UHFFFAOYSA-N	583.670	3.223	0	1	KGAF	
C[C@H]1CC(CN2CC[C@H](CNC(=O)c3ccc4ccccc4c3)N[C@H](CCCN=C(N)N)C2=O)C[C@H](C)C1	216527867	VCQJMRSDQYAODK-RLKINFHOSA-N	520.722	3.255	0	1	KGAF	
CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1NC(=O)OCc1ccccc1	261117067	IXWYGOSFRDOORT-VHFKECKOSA-N	504.583	3.353	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)CC(C)C)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	299804959	UJJJGMFYLRNQNB-ZHPJMZQKSA-N	807.931	3.156	0	1	KGAF	
CSc1nc2ncnc(NC(P(=O)(O)O)P(=O)(O)O)c2cc1-c1ccc(OC(C)C)cc1	299824632	BOUNGEFZSURKKX-UHFFFAOYSA-N	500.410	3.252	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(CO)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204995	MYFGYUOQHPROJM-PIHNYQAJSA-N	561.639	3.077	0	1	KGAF	
C[C@]1(c2ccc(F)c(C(F)(F)F)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288690	AMJQZWNSXMLESW-TWMXGUFLSA-N	640.510	3.108	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc4cc5c(cc4nc2Cl)CCC5)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290659	KIYJGLXWSJEZRU-YOPJJWGNSA-N	648.064	3.328	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(-c4ccc(F)cc4)nc4ccccn24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292440	GFTKMPYQTHOIRM-YQUZHOEJSA-N	656.619	3.091	0	1	KGAF	
Cc1cc(CN2CCC(C)CC2)c(C)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587302274	MUXFRAYRQDXOJK-FBYUKEOBSA-N	661.748	3.486	0	1	KGAF	
CCc1ccc2oc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2c1	587314173	FLSMJLRMEAQEGG-GYEITWLLSA-N	604.608	3.120	0	1	KGAF	
COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@@]6(C)[C@@H]5CC[C@@]41C)[C@H](C2)C3=O	587457128	ZMRBQQHIROMUHZ-UYEOYYQHSA-N	624.727	3.422	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1cnn(-c2cccc(Br)c2)c1	961784468	NLXVRDDDIDRFPZ-HZFUHODCSA-N	602.489	3.416	0	1	KGAF	
COc1ccc(-n2cc([C@]3(c4ccccn4)c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)nn2)cc1	963683389	AULBLKMGGFANNA-NTBNWUQQSA-N	590.640	3.076	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOCC2)NC(c2ncc(OC)s2)=N[C@H]1c1ccc(F)cc1Br	1772602562	MGPACXDLGFBCJB-IBGZPJMESA-N	539.427	3.294	0	1	KGAF	
O=C(NC[C@H](O)CO)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1	1772609752	HAIJTONPYJOFIJ-INIZCTEOSA-N	509.925	3.062	0	1	KGAF	
COC(=O)c1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccccc4[nH]3)C[C@H]2C)n1	1772656416	ZXNXNNGNEOZCNM-CYBMUJFWSA-N	533.536	3.426	0	1	KGAF	
COC(=O)C1(S(=O)(=O)c2ccc([C@@H](C)NC(=O)c3cc(-c4ccc(F)cc4)nn3C)cc2)CCOCC1	1857584701	JVOIMKYJMOUWLK-QGZVFWFLSA-N	529.590	3.213	0	1	KGAF	
CCCCC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@H]5[C@@H]([C@H](CC[C@H](N)O)c6cnc[nH]6)NC(=O)[C@H]5CO)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]3(C)[C@@]21C	2356368127	IKHNXUXVWOBGSM-AAFSSVHTSA-N	987.286	3.322	0	1	KGAF	
CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(O)cc2CCN1O[C@]1(C)OC[C@H](O)[C@@H](O)[C@H]1O	2356436993	CKIJLHKLOAUUBM-YSIMVJPVSA-N	628.763	3.114	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@H](C)CC)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)[C@H]3O	2356602505	BLWAQKPMNRLBHN-WXRIDZOZSA-N	622.708	3.353	0	1	KGAF	
C[C@]1(CO)C[C@@H]2CCC[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5Cc5cnc[nH]5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]2(C)[C@]13C	2356772846	KJIPCGVAGOVUBJ-LKKUZINVSA-N	854.095	3.335	0	1	KGAF	
Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H]([C@](O)(CO)OC(=O)[C@@H](C(=O)O)[C@H](CCO)NC3CCCC3)[C@H](O)[C@H]2O)c1	2356833484	KGPSKYQNEPIIMK-DGPCIPFTSA-N	897.931	3.263	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	2356848925	PJUZKPOOVJIMHQ-DETSGFEDSA-N	900.087	3.311	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	66157337	KAIFSXNQEUFTRX-DFXHWTJYSA-N	615.709	3.485	0	3	KGAF	
C[C@@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@H](O)c1ccccc1	4500073	GPUQMMIACRMZMK-NLALRGLNSA-N	529.637	3.183	0	1	KGAF	
CSc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1	13762500	VSPDMNZQRRTGKJ-OTWHNJEPSA-N	515.598	3.426	0	1	KGAF	
CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O	15954661	ZEUPDQHWXDSIGM-YADHBBJMSA-N	514.623	3.068	0	1	KGAF	biogenic
Cc1cn([C@H]2C=C[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OCCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	26187246	CGOXUXJGSUGKBJ-DJDLBUOISA-N	555.524	3.266	0	1	KGAF	
C[C@@H](O)CNC(C)(C)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O	26659209	SVVUPQGHOYWEIT-FQRUVTKNSA-N	553.667	3.247	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2cnc3occc3c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	27090451	QVJNQJNEJNILTO-MSLOJJSMSA-N	667.807	3.253	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	28250445	AXYJYQWEJGEZEY-UHFFFAOYSA-N	641.154	3.236	0	1	KGAF	
CC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F)C(C)C	28368950	PNZPPAFNQZUOHS-FIXSFTCYSA-N	634.668	3.399	0	1	KGAF	
CC[C@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)OC)cc1	28895141	NETBAEWIBGVYTD-QUCCMNQESA-N	501.967	3.113	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O	29489352	MIAHOWFGIYZPJD-JNXKOWIVSA-N	740.946	3.081	0	1	KGAF	
CC(C)C[C@H]1C(=O)NCCCc2ccccc2OCCN[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(C)C)C(=O)N1C	36160639	NHQNHINOQQUCII-IUAQSZDVSA-N	566.743	3.048	0	1	KGAF	
CCc1ccc(S(=O)(=O)N2CCN(c3cc(OC)cc(OC)c3)C[C@@H]2C(=O)NCc2ccc(OC)cc2OC)cc1	71317486	XATMAGAYHHSFGZ-MUUNZHRXSA-N	583.707	3.479	0	1	KGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3ccc(Br)cc3)cs2)CC1	82194367	OTLBHRQZBRJULB-HKUYNNGSSA-N	523.453	3.249	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C)OCC	82197144	NMLFTDRCLZDRIZ-RBZQAINGSA-N	526.611	3.395	0	1	KGAF	
COC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)(O)O2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCC1c2ccccc2-c2ccccc21	95582083	XLPGJDZXXXUSOG-SVBPBHIXSA-N	665.640	3.067	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(C)C)C(C)C	95616163	NICZOWKVVXJBGY-VTPGPZMHSA-N	749.994	3.496	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95699467	AETIMQSMVRGFDE-ZYLNGJIFSA-N	530.691	3.491	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2	95734823	PGLSEMLPCXRKER-DPOKWSEZSA-N	507.587	3.370	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95822261	HQJOFRMQAQJUMZ-CEYNDMKZSA-N	581.135	3.340	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95846390	WOHYWJSEENQCMJ-JVAFGIKQSA-N	509.647	3.325	0	1	KGAF	
CC1(C)C[C@H]2C3=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@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1	96085468	GRNFGBBADZIGAQ-OPHXPXDDSA-N	873.090	3.235	0	1	KGAF	in-vitro
CC(=O)O[C@@H]1C[C@]2(C(C)(C)O)O[C@H]3C[C@H]4[C@@H]5C=C[C@@]6(O)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@]1(C)O2	137715326	LIOOOIBKTVOKMO-KBIWYFCZSA-N	504.664	3.484	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)O[C@H](C)CO)c(F)c3)c2C1=O	142212688	VWMPKOQTHATNKR-NXHRZFHOSA-N	543.596	3.213	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)CN1CCOCC1	143140398	DTTIJFZDEJYJJU-UHFFFAOYSA-N	573.423	3.227	0	1	KGAF	
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ccn2)C1	150188828	CXHULVDMUOOGDN-AFFXMYPXSA-N	508.585	3.232	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2	165655408	OTXLERHADQPDJH-VTIYRKAUSA-N	661.844	3.345	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccco2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169366422	UCLXBYBARUOWKB-JDIPGYPESA-N	843.879	3.329	0	1	KGAF	
CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1cc(OC)ccc1C)[C@H](C)CC	253694571	UMASYPJHBOWLCA-LWIMQRDRSA-N	505.700	3.275	0	1	KGAF	
COC(=O)[C@]1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@]3(C(=O)O)CC[C@]21C	255267170	SQWIIRMYXCLTGU-KUYUSZDOSA-N	678.860	3.182	0	1	KGAF	
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C2=C(C)c3ccccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1	299830919	ZMKRLIQLFDZOLS-KDGVZHGYSA-N	609.723	3.343	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299874660	BTAOIDQEHYUBOW-ARMFNRFLSA-N	522.646	3.472	0	1	KGAF	
O=C(O)[C@@H]1[C@@H]2C[C@]3(C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2	587299630	IFSOZMCCVGCEQQ-MKMAUTISSA-N	807.805	3.379	0	1	KGAF	
COC(=O)c1cccc(OCCOc2cccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587310492	YOPKDXOOPSOZCJ-YXLOZYTJSA-N	730.719	3.056	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](C(c2ccccc2)c2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587311482	SZWSSTPDUOSEAU-YHVKRWFOSA-N	612.631	3.097	0	1	KGAF	
CC(C)(C)C[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311886	XERVVOOIGMWLLW-PMZIPTTOSA-N	592.641	3.228	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CSc2nc4ccccc4s2)(C2CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318687	JMETVUSGKIUQLB-LEHBOTKPSA-N	665.742	3.447	0	1	KGAF	
C[C@@H](C(=O)O)c1cccc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587322343	WHIKTTVACITIJU-YDSIESSGSA-N	670.667	3.028	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(CCCC(=O)O)c1ccc(I)cc1	961780197	FDJGGPOJXSUPOP-HEWUYBSCSA-N	669.516	3.481	0	1	KGAF	
CC(=O)CSc1nc(N)c([C@H](c2ccc3c(c2)OCO3)c2c(N)nc(SC[C@]3(C)NCCc4c(C(=O)O)cccc43)nc2O)c(O)n1	963152140	UJYBKBZDILXMOM-BGOLNKOXSA-N	677.765	3.284	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@](C)(c2ccnc(N)n2)N1C(C)=O	963300370	DMNWLSUTIZDXNT-RCXVBCEZSA-N	690.735	3.126	0	1	KGAF	
CCCS(=O)(=O)N(C)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1	1857656215	PRINDMKXVIWHLA-UHFFFAOYSA-N	504.056	3.495	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@H]4CC=C4[C@@H]6C[C@](C)(C(=O)O)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]1O	2356332496	GIQGWHSRWQUCSD-NYLVJZTPSA-N	750.923	3.223	0	1	KGAF	
COC(=O)C1=C2[C@]3([C@H]4C[C@H]5[C@@H](CC[C@H](C)N53)[C@]2(OC(C)=O)C4)[C@@H]2CC[C@H](O)[C@H](OC)[C@@H]2[C@H]1C(=O)Oc1ccccc1	2356440233	SPFNGNCLOZYRQT-ZDQUGLAFSA-N	565.663	3.041	0	1	KGAF	
COc1cc(C[C@H](OC(=O)C=Cc2ccc(O)c3c2[C@@H](C(=O)O)[C@H](c2ccc(O)c(OC)c2)O3)C(=O)O)ccc1O	2356658383	QQPFHBFQFCFWRM-DFCKQENNSA-N	566.515	3.375	0	1	KGAF	
O=C(O)[C@H]1[C@@H](CC2(c3ccccc3)CCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1	2356776661	IRHNNVLGFBCHAC-GEFRMBHZSA-N	741.794	3.089	0	1	KGAF	
Nc1ccccc1CNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	4229612	TWLPVQIFFGITIA-AOYPEHQESA-N	522.646	3.378	0	1	KGAF	
Cc1nc2cnccc2n1CC1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(N)cc2)CC1	13863947	MOZOVXPGODUHEI-UHFFFAOYSA-N	518.643	3.456	0	1	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	22467209	UQTNWMGGESGRHU-SSEXGKCCSA-N	620.795	3.109	0	1	KGAF	
CC(C)[C@@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccncc2)c1=O)C(=O)C(F)(F)F	26016575	ZCSSBKPWYBEIFP-HXUWFJFHSA-N	549.481	3.465	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3ccc(C4=NNC(=O)C[C@@H]4C)cc3)C(=O)[C@H]3CC=CC[C@H]23)cc1OC	26165558	OZUHZRXDNSSAMN-HSQYWUDLSA-N	529.597	3.331	0	1	KGAF	
CC(=O)Nc1ccc([C@@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cc1	28524917	ATGORNGJKHFGTD-PFBJBMPXSA-N	518.658	3.367	0	1	KGAF	
CC(=O)n1cc(C[C@@H](NC(=O)C[C@H]2NC(=O)[C@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	49804027	NAPRVHFRCLJTHE-XPHHWFPMSA-N	730.866	3.373	0	1	KGAF	
COc1cc(-c2[o+]c3cc(O)cc4oc(-c5ccc(O)cc5)cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c43)cc(OC)c1O	59727101	QVDUZUIZMDYJSK-BGXVWEPQSA-O	609.560	3.107	0	1	KGAF	in-man
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCCCC5)nc(N5CCCCC5)n4)CC3)c(F)c21	71319317	IUWJUMAXPJBPCH-UHFFFAOYSA-N	582.656	3.490	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC	82165059	JYUUBMXAYLZYOI-UPVQGACJSA-N	518.724	3.073	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC	82213203	KWFZWQHDRASJBF-CZYKHXBRSA-N	502.589	3.239	0	1	KGAF	
CC1(C)C[C@@H]([C@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)N(S(C)(=O)=O)C1	84671501	WYASJWPRGNYFKW-SFTDATJTSA-N	580.603	3.428	0	1	KGAF	
Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(C4CCN(C(=O)NCCc5ccccc5)CC4)C3)CC2)n1	87721806	GNNAYSDUGFJSSA-AREMUKBSSA-N	518.706	3.167	0	1	KGAF	
COC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCNCC3)cc2)c(=O)c2ccc(F)cc2n1-c1ccccc1	95560623	RXFQQWFTSGTXMV-UHFFFAOYSA-N	535.597	3.101	0	1	KGAF	
COC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)(O)O2)NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21	95584021	ITVOIHJLUTVPKC-DEOSSOPVSA-N	566.503	3.435	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C/c1cccs1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95609690	SPJCSYUKRLKAQT-DHYJGJBJSA-N	829.977	3.322	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1c(C)noc1C)O2	95821321	JIVQXSOFFQOXNC-YWTKSJFSSA-N	618.713	3.010	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95824571	ICGJMNFIRUJJTH-RRQZXNHTSA-N	625.766	3.158	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95834480	UVXAFLJBJDTYHD-DYLHXGEVSA-N	605.710	3.167	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95834485	HVTZBCWXWCGGCZ-LGVUCKNBSA-N	619.737	3.476	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95834953	RWCHNWIJGTXRBV-ROKPMTFOSA-N	607.776	3.398	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95847666	HVZAAXCGJPPTNA-YPCDYVTLSA-N	545.725	3.161	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3ccccc3F)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104633166	IAIPAWVNWXWDHP-IXCJQBJRSA-N	547.627	3.452	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	164880100	QJOGYVNIJZNNKM-FQLXRVMXSA-N	688.936	3.365	0	1	KGAF	
CC(C)[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@H](C)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O	165381366	JXOFEBNJOOEXJY-UPXSFOFASA-N	879.109	3.096	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC	169713274	WBHAHKAAUWGEAL-DBRKLKQOSA-N	812.018	3.297	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1ccccc1)[C@@H]2O	238741651	CANDPEIHATZBEA-CAQYPJOUSA-N	652.693	3.429	0	1	KGAF	
COc1cc(C2C(C(=O)N3CCC=CC3=O)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2C(=O)N2CCC=CC2=O)cc(OC)c1OC	253665247	ACSFIAACPMCYMR-TZTHEWANSA-N	634.682	3.482	0	1	KGAF	
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(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](OS(=O)(=O)O)[C@@](C)(COS(=O)(=O)O)[C@@H]2CC[C@]13C	255272335	UXAAKPMCRDHSMD-OQDXBBLYSA-N	794.979	3.263	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(Br)nc3[nH]2)cc1	586932962	HGDDSPCMOVTJMD-UHFFFAOYSA-N	514.361	3.465	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)nccc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203606	FTDWORAKWYBUOR-XOETXKDRSA-N	546.628	3.288	0	1	KGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cncnc2[nH]1)OCc1ccccc1	587226265	WGMPLULRWNOSKO-CLJLJLNGSA-N	577.645	3.234	0	1	KGAF	
Cc1ccn2c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(-c3ccccc3)nc2c1	587302426	ONXGJSKILDHVHP-BMNFKJGUSA-N	652.656	3.260	0	1	KGAF	
Cc1ccc(Sc2ncccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587314563	LRQXIRHHUKYNPK-NZWDZGGHSA-N	645.686	3.492	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)n2NCc2ccccc2Br)cc1	587939451	DPBAWZRKLYIQQS-OFYJFSOTSA-N	771.522	3.412	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1[C@H]1CCN(C(=O)OCc2ccccc2)C1	962048085	WCGFOJLDQBFAJN-UGIQSDBZSA-N	584.673	3.078	0	1	KGAF	
Cn1c(=O)c2cc([C@]3(C)c4ncccc4C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)n(C)c2n(C)c1=O	962564899	CDUXSBDHMGBKFX-OOXUFLSTSA-N	605.651	3.495	0	1	KGAF	
O=C(N[C@@H]1CNC[C@H]1O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1	1772589702	LRYSXEPMNGTMIU-FGZHOGPDSA-N	520.952	3.042	0	1	KGAF	
O=C(Cn1cc(COc2cccc(OCc3cn(CC(=O)Nc4ccccc4)nn3)c2)nn1)Nc1ccccc1	1857585687	XESMJIVBDNBYJD-UHFFFAOYSA-N	538.568	3.305	0	1	KGAF	
CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(=O)NC3COC3)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1	1857592282	JXNGBQDHJIDVTP-DSPMFFIESA-N	755.917	3.473	0	1	KGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)[C@@H](C)N)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2	1857605484	XKOLRHKVAPICGI-AKTKGLHISA-N	646.866	3.009	0	1	KGAF	
COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(C[S@@](=O)c3ccccc3)nn2)cc1	1857649403	PKPSCWYGVJWONR-OCXQEGGUSA-N	517.611	3.056	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C6CCCCC6)[C@H](C[C@H]6[C@@H]([C@H](CC[C@H](N)O)c7cnc[nH]7)NC(=O)[C@H]6CO)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1	2356371274	IOYIYFCQZFWCHB-JHKQIXJDSA-N	985.270	3.076	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3[C@@](C)(CO[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)C[C@]43C)[C@@H]2C1	2356563966	GSJRSVPSJQJADQ-PSDLAGMYSA-N	650.850	3.001	0	1	KGAF	
CC[C@H](C)CCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O	2356566229	CWWWHXMQYXOJSZ-GGWHNLFISA-N	867.054	3.282	0	1	KGAF	
CCOC(=O)C1=CC(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC)C[C@H](C(C)(C)O)O3)O1	2356816763	DESRGZXPAFIFBH-WTYVLRPYSA-N	543.616	3.313	0	1	KGAF	
CC(=O)OC[C@@]12[C@H]([C@H]3[C@@H](C[C@H]1OC(C)=O)C3(C)C)[C@](C)(O)C(=O)[C@]1(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]1[C@H]2OC(=O)c1ccccc1	2356821608	GCXJISBMJWCIPK-CIYVJVDCSA-N	656.725	3.209	0	1	KGAF	
Nc1ccc(CCOc2ccc(-c3cc(=O)c4c(O)c(OCc5cccc(O)c5)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(C6([C@@H]7CNCN7)CCCCC6)[C@H](O)[C@H]5O)cc4o3)cc2)[nH]1	2356833762	KJQUEYDTHGDVIZ-MLEWEVJRSA-N	828.872	3.093	0	1	KGAF	
CCOC(=O)C1=CC(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC)C[C@H]([C@@](C)(O)CCCCO)O3)O1	2356852631	QRQCMMAXQXPBJM-WTMCREGASA-N	601.696	3.456	0	1	KGAF	
CC=C(C)C(=O)OC(C)(C)[C@]1(CC2=C[C](N)NC=C2CC(=O)N2CC(CNC)C2)Cc2cc3ccc(=O)oc3cc2O1	2356872352	ZZAHEAOPBSJENO-YTTGMZPUSA-N	575.686	3.074	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)ccc3NC(=O)[C@H]2CC(C)C)cc1	756103	HBYVSDWVIYFCFD-FTJBHMTQSA-N	522.646	3.002	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2	756163	BOOOTDTYJCQHJX-XZWHSSHBSA-N	554.691	3.450	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	4051212	QMHDOKZOYIDZMR-YROCYRMSSA-N	516.392	3.295	0	1	KGAF	
CC[C@H](C)/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O	25997260	LULBOWHKBZHNPL-OXVOYSCSSA-N	505.358	3.223	0	1	KGAF	
COc1cccc([C@H]2O[C@H](CC(=O)N(C)CC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC	27523281	GGZNHPQUCVFOCU-ZJSXRUAMSA-N	549.020	3.130	0	1	KGAF	
CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@](C)(O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C	27633662	BZWMWBUXAIKSBR-UFPFNLFASA-N	641.895	3.263	0	1	KGAF	
O=C1c2ccccc2C(=O)N1CCC[n+]1ccc(CCc2cc[n+](CCCN3C(=O)c4ccccc4C3=O)cc2)cc1	27995804	KTNJIBZFBNASRS-UHFFFAOYSA-N	560.654	3.419	0	1	KGAF	
COc1cccc(-n2c(=O)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F	28114101	AVTHMVNRODCACK-IBGZPJMESA-N	548.468	3.215	0	1	KGAF	
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(C)Cc4ccccc4)cnc3OC(C)(C)[C@H]2O)cc1	29056323	FJCBNDSHLGAJEK-RPWUZVMVSA-N	509.628	3.468	0	1	KGAF	
CCO/C(O)=C1\C(COCCn2nncc2C(N)=O)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl	29487640	MXJRYPMWRPHLKA-BUIMCUSZSA-N	538.388	3.192	0	1	KGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C(C)=C[C@]3(OC(C)=O)C[C@H]2C)CC1	40409232	MGMRQABEGQLUFM-MAOQPNQYSA-N	509.647	3.116	0	1	KGAF	
CCN1C(=O)N(C[C@H](O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O	40422672	BBFXZBCUCLIVQU-AREMUKBSSA-N	528.653	3.406	0	1	KGAF	
Cc1cc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc(Cl)n1	72107010	YDTMRMDLJOKXKX-UHFFFAOYSA-N	547.999	3.245	0	1	KGAF	
CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(C)cc1)CC3	82201013	MLFWLQQWDPRJHS-FQEVSTJZSA-N	505.619	3.040	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95855312	GHSBNWVRWBOOLF-JKSBSHDWSA-N	543.608	3.429	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95859868	UCFUIHLHJQJJKY-WOGZVKCMSA-N	595.718	3.497	0	1	KGAF	
CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1	95898896	ZQAIRSWGSLNDJM-HYFFOGBASA-N	553.530	3.337	0	1	KGAF	
Oc1ccc([C@]23Oc4cc(O)cc(O)c4[C@@H](c4c(cc(O)c5c4O[C@@H](c4cc(O)cc(O)c4)[C@H](O)C5)O2)[C@@H]3O)cc1	100829257	FCJSPNBYCRWDHZ-VBTGPZNISA-N	560.511	3.088	0	1	KGAF	endogenous,in-man
CO[C@H]1C[C@@H](OC)C[C@H](OCCN2CCC[C@H](COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)C2)C1	101645210	ZVJDGFQQAMPVGR-IACLWVNRSA-N	516.635	3.054	0	1	KGAF	
CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21	102043953	AVIHKVSTIDETJB-LOSGSANQSA-N	536.676	3.076	0	1	KGAF	
CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2CCCCN)cc1	104330563	QZUJJMHENUBGKJ-NSQMQTOTSA-N	577.770	3.398	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC	104338968	SHPGWKSTBVVMJK-XZOQPEGZSA-N	564.749	3.007	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104368578	LAUZSKAPNCTVQU-SVBPBHIXSA-N	614.143	3.427	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)N2CCCNCC2)cs1	104941198	WFRWPWJRLAHQEL-IBGZPJMESA-N	536.658	3.140	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O	150590317	RZGOIGKRVXBOMH-ZFYNQJMMSA-N	881.044	3.060	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CCCCO2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	169318781	XIVUGOWDJWBGHM-AKOATAGVSA-N	673.885	3.065	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NO[C@@H]1[C@@H](COC(C)=O)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)CC2	169335071	PXSRLQCIQFUVRA-YTOAJIENSA-N	719.762	3.053	0	1	KGAF	
O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](CO)c3ccccc3)s2)s1)[C@H](CO)c1ccccc1	169697678	VVBIAVOXBJFRGV-WOJBJXKFSA-N	584.749	3.337	0	1	KGAF	
CC(=O)N(C(=O)/C=C/c1ccccc1)[C@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O	169715105	KFKFRAHSDOWCOF-ODKGNKAWSA-N	820.967	3.470	0	1	KGAF	
COC(=O)n1cc(C[C@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	169728685	ALNKYQMLZWZRGR-DOEAACDXSA-N	746.865	3.327	0	1	KGAF	
O=C(NCc1cccc(Cl)c1)[C@H]1O[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H](O)[C@@H]1O	169729048	AVXGGEFLORGKGC-KGYLXKDPSA-N	655.280	3.285	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NC[C@H](O)Cc1c(Br)ccc(O[C@@H]3CNC(=O)O3)c1Br)=NO2	238730905	UQKZBULTPVHBNA-QVBLESPASA-N	775.039	3.097	0	1	KGAF	
NCCc1ccc(CCNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCc5ccc(CCN)cc5)CC4)CCC3)CC2)cc1	253708396	UQTSQSYZVUSVFC-TYHGNQNSSA-N	748.970	3.493	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CP(=O)(OCC)OCC)C1	299882966	QPFWPSXRXNXZDW-VAMGGRTRSA-N	533.603	3.164	0	1	KGAF	
CCN(CC)CCNC(=O)N=c1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)cn2[nH]1	473097904	DHJDUPOSBIQOLR-UHFFFAOYSA-N	573.079	3.139	0	1	KGAF	
CC(=O)O[C@H]1CC(=O)O[C@@]2(C)CO[C@H]3[C@@H](OC(=O)[C@@H](O)C(C)C)[C@]4(C)[C@H](CC[C@@]5(C)[C@H](c6ccoc6)OC(=O)[C@H]6O[C@]654)[C@]1(C)[C@@H]32	473129455	GSOQRONQHADWRA-CSUOWGQCSA-N	630.687	3.039	0	1	KGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	586936314	KZKFSKVLHYKTKS-SNVBAGLBSA-N	532.353	3.084	0	1	KGAF	
COC(=O)c1cc2nc(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2cn1	586953058	MJOQCIQYFFSQOR-MDZDMXLPSA-N	592.634	3.042	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@@H](NC(=O)OCc4ccccc4)C(=O)O)[nH]c3c2)cc1	587207376	SAODGBBNQUCOHW-JOCHJYFZSA-N	524.555	3.294	0	1	KGAF	
C[C@@]1(c2cc(Cl)ccc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283677	VHKMQFRMTVPYEB-OQTUKKHTSA-N	649.874	3.227	0	1	KGAF	
CC(C)(C)OC(=O)Nc1cccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587296831	XLBQDZNQRFNCRJ-FRAUWOFPSA-N	651.665	3.158	0	1	KGAF	
C[C@]1(c2sccc2-c2cccc(C=O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315927	BUCHTQUGHVGZIU-XLVSDDPCSA-N	646.670	3.352	0	1	KGAF	
O=C(O)CC[C@]1(c2ccccc2)CCCC[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318719	KYBKLUDLDXDUNF-AWTDCOLHSA-N	662.688	3.012	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)O2	587388283	ZORWAMXAGQCTKQ-JAYJDBRPSA-N	631.819	3.129	0	1	KGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O[C@@H](O)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O	587606815	FAUWTSYUUHDKOW-OFFDQPJRSA-N	668.692	3.388	0	1	KGAF	
CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)c(=O)c3ccccc23)cc1OCC	587668392	ABGIAHWRZFEDDO-UHFFFAOYSA-N	549.653	3.181	0	1	KGAF	
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)C1=CC=C(SC)[C@@]3(C=C1[C@@H](NC(C)=O)CC2)c1[nH]c2ccccc2c1C[C@@H](C(=O)O)N3C(=O)c1ccccc1	963450570	VBDVOZIZFQKCIH-UBVZMRACSA-N	853.947	3.432	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O	1772589986	DBCWMJXIDHBLSB-IMOBILLVSA-N	536.692	3.480	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@H](c3ccccc3)N3C(=O)[C@H]5[C@H](C3=O)[C@H]3CC[C@H]5O3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	1772641387	BVXCDYYFLVIYSI-IXURPPMFSA-N	682.682	3.134	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(N)=O	2356346933	FEOBQIPLMOWNTB-QOKZOTOCSA-N	858.098	3.489	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)O[C@H](CCCCC[C@H](C)O)C[C@H](O)[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	2356634378	FYFLUENRPAAKQH-YGEKKXTFSA-N	518.695	3.231	0	1	KGAF	
CC1=CC=C[C@H](O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@@H](C)C=CC(=O)NCC=C1	2356696838	VWMQPPPXWRFZID-ISJBWFOZSA-N	509.603	3.256	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1	2356715644	NODOLTRBPIFGCQ-YQSVTLJPSA-N	606.805	3.107	0	1	KGAF	
CNC(=N)N1CC[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@](O)(Cc5ccccc5)C[C@H]4O2)C(C(=O)O)=C3C1	2356849814	PYHWSIVMVJHBFD-DJFORLQPSA-N	664.888	3.304	0	1	KGAF	
CO[P@H](=O)O[C@H]1[C@H]2O[C@H]([C@@H](C)C(C)C)C[C@@H](C)[C@H]2[C@@]2(C)CC[C@H]3[C@@H]([C@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]12	2356874061	YSBSYGBYDQZDLT-MMYKYRFASA-N	638.757	3.473	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	4381235	CEZCEXABGXDNSN-COCCXFIDSA-N	551.684	3.497	0	1	KGAF	
NCCC[C@@H](N)[C@@H](O)CN[C@H](CCc1ccccc1)c1nc(C(=O)Nc2cnc3ccccc3c2)co1	13587025	JCTGRQQTEPWZBB-NOOIUNMQSA-N	502.619	3.166	0	1	KGAF	
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1cc(Br)ccc1Br	26145922	URGHRWYTWIPHBB-TUJVIWBISA-N	514.214	3.355	0	1	KGAF	
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C	26257230	GYCBDZKROMUPOU-ZXYZSCNASA-N	659.894	3.240	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1	27527141	YSIBIWDZONWTAW-IRSSOGQRSA-N	653.906	3.111	0	1	KGAF	
C[C@@H](NC(=O)c1ccno1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1	27734754	CHHPJHRDDAPFBV-LJQANCHMSA-N	548.575	3.262	0	1	KGAF	
CN(C)Cc1nccn1-c1ccc(C(=O)N[C@@H](CC(=O)Nc2ccc(Cl)cn2)C(=O)N2CCCCC2)cc1	28377685	BOOOMRPQCWNMRO-QFIPXVFZSA-N	538.052	3.122	0	1	KGAF	
COc1ccc(Br)cc1S(=O)(=O)N1CCN(C(=O)Cn2c(=O)oc3ccc(Cl)cc32)[C@@H](CN2CCCC2)C1	42892475	KUVFWLMOALDROB-IBGZPJMESA-N	627.945	3.017	0	1	KGAF	
CC(C)CN[C@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)N[C@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	49816806	FCZORALTFUWLST-FNBYOJNGSA-N	583.818	3.423	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@H]([C@H]4CC[C@@H]3C4)N(Cc3ccc(Cl)cc3)C1=O)N2	53239250	HKVZDSUKEXMELI-ZUVUYASXSA-N	577.084	3.493	0	1	KGAF	
O=C1OCCN1c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12	58591968	FQDBXSGMGHFFIC-UHFFFAOYSA-N	523.546	3.047	0	1	KGAF	
CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCc1ccccc1)CC3	82201371	MZPPGLHEVUFRMB-NRFANRHFSA-N	519.646	3.051	0	1	KGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236735	JUWDKXSAMIVYNB-LZFFWASXSA-N	517.070	3.322	0	1	KGAF	
Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2cccc3ncccc23)CCC(N)=O)C(C)C)no1	95553177	PKPPYGXQWHCRHE-ODQVOIADSA-N	686.741	3.202	0	1	KGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95733535	DLWWRBINVHEARI-OSWQYVSFSA-N	504.587	3.145	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95850379	WXJCYEGRNWVSCE-RWYJCYHVSA-N	523.630	3.045	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CCN(C(=O)c2cccnc2)CC1	95868745	ZHHIWJMMVIIJEE-XMMPIXPASA-N	511.582	3.330	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N(C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CCCCNC(=O)/C=C/c1ccc(O)cc1	96130857	IHDGRMXKGXPBRQ-HTKQHKCPSA-N	853.974	3.309	0	1	KGAF	
Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	96226253	BGEFPQTXZJNKSN-KKYWTPOSSA-N	607.756	3.426	0	1	KGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](C(=O)O)(c3ccccc3)CC2)C1	101441593	TWXZQXCPTUKUNZ-OKDASEJXSA-N	503.521	3.201	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	104370100	AANLTESHKOJMSG-CLJLJLNGSA-N	552.741	3.269	0	1	KGAF	
COC(=O)c1ccc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)NCc4cccc(Cl)c4F)C[C@H]4C[C@H]43)c2c1	143978160	VSXHUZROBMYAOF-BSIFCXSSSA-N	526.952	3.124	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCOP(=O)(O)O)C(C)C)C(=O)NCc1ccccn1	169320495	JNZVHVKLIVQYNX-NHUNQVCMSA-N	996.157	3.184	0	1	KGAF	
CN1CCN(c2ccc(C(=O)N[C@H]3CC[C@H](CCN4CCN(c5nccc6c5CCO6)CC4)CC3)cc2)CC1	169697063	FNDLZQGZKLRGIU-OGLKEZPNSA-N	532.733	3.269	0	1	KGAF	
Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN(c6nccn6C)CC5)cc4c3)n2)c1	205652215	NAPMJXWZEAOLBC-UHFFFAOYSA-N	516.997	3.451	0	1	KGAF	
COC(=O)/C=C1/C[C@H](C)[C@@H](C)[C@H](OC(=O)c2ccccc2)c2cc3c(c4c2[C@@]1(C(=O)C(=O)OC)CO4)OCO3	238767211	YCWBIIJFJQIHOP-NBEJUEQJSA-N	536.533	3.461	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC)Oc2ccc(OC)c(c2)/C=C\NC1=O	238768113	BZZQDUJJXJCFBF-VOIKWJTDSA-N	647.817	3.037	0	1	KGAF	
CCCC(=O)O[C@@H]1C=C[C@@]2(C)[C@H]([C@H]1C)[C@@H](OC(C)=O)[C@@]1(O)[C@H](/C=C(/C)CC[C@H]2OC(C)=O)OC(=O)[C@@H]1C	238775220	SBIJGYIQYCQWIF-FIRLGOCVSA-N	520.619	3.423	0	1	KGAF	
CO[C@@H]1[C@H](OC(=O)c2[nH]cnc2C)[C@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C	253633066	DEYGWLUFPIVBEH-XRLCUDTISA-N	593.589	3.206	0	1	KGAF	
CC(=O)Nc1ccc(CN[C@@H]2C[C@H](N(C)C)CC[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	253664859	GXMWJFIHTJCCIL-WXFUMESZSA-N	533.595	3.151	0	1	KGAF	
CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@]2(C)C(C)(C)[C@@H](O)CC[C@]12C	255225666	LDWYLENMYNXSBM-WGLYOUNZSA-N	781.037	3.343	0	1	KGAF	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1	586945512	HMXRPZLSSVFBPH-UHFFFAOYSA-N	536.658	3.180	0	1	KGAF	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)[C@@]2(C)[C@@]12CO2	587536679	VTZGXUQNPQFLNB-PPAKTWCYSA-N	552.664	3.473	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587581692	WZHDSBPUFDLOOT-GISWLQHSSA-N	807.905	3.218	0	1	KGAF	
CC(=O)CSc1nc(N)c([C@H](c2ccc3c(c2)OCO3)c2c(N)nc(SC[C@@]3(C)c4ccccc4C[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)N3C(C)=O)nc2O)c(O)n1	962048124	WOKFUJRKSYSSPM-UGUVMSPQSA-N	881.994	3.131	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12CCN(C)C[C@@H]2C(=O)OC	962987140	LTVSWQXDDGDTIA-ZBLYBZFDSA-N	515.006	3.335	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@]2(C=COC(=O)[C@H]2C)N1C(C)=O	963327949	BSLVMCRIYCVZSA-LCFAYYECSA-N	679.704	3.392	0	1	KGAF	
CCn1ccc(C(=O)C[C@]2(C(=O)OC)c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)n1	963795515	HSSAEMXROZFVLZ-SSEXGKCCSA-N	558.591	3.310	0	1	KGAF	
Cc1ccc2oc(=O)c(CSc3nc(=N)[nH]c4c3nc(SCc3cc5cc(C)ccc5oc3=O)n4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2c1	1857546598	VZMUQCFIJHWZHC-ZYWWQZICSA-N	675.745	3.265	0	1	KGAF	
CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1	1857578494	AHBAOVHPRFFERA-NHKHRBQYSA-N	685.826	3.053	0	1	KGAF	
CNC(=O)CN1CCN(C(=O)[C@H]2CC[C@@H](NC(=O)Cc3sc4ccccc4c3C)CC2)[C@@H](Cc2ccccc2)C1=O	1857631970	IYXYXQDRVMICOH-GSLIJJQTSA-N	574.747	3.455	0	1	KGAF	
CN(C)NC1=NC[C@H](Cc2c(Cl)cccc2Cl)C(=O)N(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1	1857752394	GKZIYEBJQVXMQL-SFHVURJKSA-N	542.471	3.498	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23CC[C@@H]4[C@H]([C@@H](C=C(COC(C)=O)[C@@H](OC(C)=O)[C@]12O)C3=O)C4(C)C	2356454775	XLPLYIPUTHRBCU-AQVVQLIJSA-N	500.588	3.228	0	1	KGAF	
CCC(O)=C1C(=O)O[C@H](c2ccoc2)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34O[C@@]5(C)O[C@]3([C@H]12)[C@H](OC(C)=O)[C@]1(O)[C@H](OC(=O)C(C)C)[C@@]2(C)C[C@@]1(O5)[C@]4(C)[C@H]2CC(=O)OC	2356529805	SQOQPYMECDYHFH-HDFBXISESA-N	844.860	3.420	0	1	KGAF	
CO[C@H](c1ccccc1)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@H](C)CO)N(C)C(=O)[C@H]([C@H](O)C2=C[C@H](C)c3ccccc32)NC(=O)[C@H]([C@H](C)C=C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O	2356791792	IYNNEWJTIPVFHJ-YLGJDNSGSA-N	972.238	3.370	0	1	KGAF	
C[C@@H](CCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356828456	IGVZUMPVFZKTRH-JIEVLTHBSA-N	548.769	3.226	0	1	KGAF	
CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)N2CCN(c3ccccc3)CC2)cc1	36388167	BAXATPPGENCTFE-UHFFFAOYSA-N	518.618	3.327	0	3	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	100067028	AOUYWWJPLUTFAB-ZSQKBIMKSA-N	586.634	3.396	0	3	KGAF	in-vitro
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2	756137	LAWCVHKRWGICLK-SKCUWOTOSA-N	520.674	3.209	0	1	KGAF	
COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)/C=N\CCNCCNCC/N=C\2	22859968	XMEUERRTPNIWEK-VRONRDDVSA-N	517.630	3.287	0	1	KGAF	
O=c1[nH]c2c(O)ccc(CCNCCS(=O)(=O)CCCOCCc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2s1	25422020	QLEDIBLHZXJHAW-UHFFFAOYSA-N	619.787	3.292	0	1	KGAF	
COC(=O)CCc1ccc(OC)c(Oc2ccc(CCNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)cc2)c1	26504529	ZSJVAGJKLLALLD-NRFANRHFSA-N	543.617	3.021	0	1	KGAF	
CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C	28465458	NSCCXVGDPMXPML-WKXXOEGVSA-N	669.974	3.140	0	1	KGAF	
c1ccc2c3c([nH]c2c1)[C@H](c1ccc2c(c1)CCO2)N(c1ncnc(N2CCN(CCCN4CCOCC4)CC2)n1)CC3	49744809	MLFBDCLOABMUNJ-HKBQPEDESA-N	580.737	3.284	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C[C@@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)C1CCCCC1	71330059	XMCAETDASGAZSZ-CUNXSJBXSA-N	547.674	3.181	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCCCN(C)C	82084365	BFKNFDNWHDARFT-IBGZPJMESA-N	513.085	3.274	0	1	KGAF	
COc1cc(-c2nc(N3CCN(C(C)=O)CC3)ncc2C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OC	82143382	VLGOYCXKWNXAJQ-UWJYYQICSA-N	511.623	3.146	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95609795	KSMBSRZMXQIWHU-OFAMWEBGSA-N	835.060	3.340	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95610555	OUGONPIBNDBFDE-HVRNLMOBSA-N	818.973	3.063	0	1	KGAF	
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CC(=O)N[C@@H](CCCCN1C(=O)C(O)=C(C(=O)NCc2ccc(Cl)c(Cl)c2)[C@@H]1c1cccc2c1OCO2)C(=O)O	96142730	XCWNCCVKPZLNPG-UGKGYDQZSA-N	592.432	3.494	0	1	KGAF	
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CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H]([C@H](C)O)NC(=O)/C=C\C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O	169332197	ZTENKMSLGHZFRH-YVJJRVTLSA-N	542.673	3.174	0	1	KGAF	
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CC(C)(C)c1ccc(CC[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587313830	VYLRZEDZIMRQSK-YCTHSNQNSA-N	606.668	3.195	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)c1c[nH]c(Br)c1C	961949088	IINIECSLSINCGQ-WCYRKSIYSA-N	553.457	3.041	0	1	KGAF	
COC(C)(C)[C@H](OC(C)=O)[C@@H]1C[C@H](C)[C@@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@]35CC[C@]21C	2356485919	YEBHGSMKFNGICI-KPYWFWOASA-N	694.903	3.301	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(OC)c(c2)C=CNC1=O	2356498606	YTPWZBXRZAQHQB-QAWDZKIWSA-N	661.844	3.379	0	1	KGAF	
CC(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C	2356631313	YHRMXSUWBSIQGK-WCPUPSJZSA-N	554.680	3.458	0	1	KGAF	
COc1cc2cc(c1)NC(=O)C[C@H](O)[C@H](C)C[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	2356700555	AMXYRISNWVYNNP-RVVQYYJHSA-N	502.608	3.308	0	1	KGAF	
COC(=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)C=C3C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356811697	BQBXFQABJZSBGW-JRNKHICESA-N	584.618	3.159	0	1	KGAF	
CC(C)c1c(C(=O)NCCc2ccccc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O	14967951	YIUGYUCTBRGVMO-YADHBBJMSA-N	513.566	3.073	0	1	KGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2COC(=O)COc1ccc(F)cc1	27204068	BOINMYLONBEIKU-LJAQVGFWSA-N	530.508	3.341	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1	27992921	UHBKNSOVBQQMQP-VXNXHJTFSA-N	688.681	3.004	0	1	KGAF	
CCOC(=O)[C@H](CSC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1)NC(=O)C(C)(C)CO[N+](=O)[O-]	38750112	FYPGPIFFJRREOU-QRWLVFNGSA-N	506.577	3.494	0	1	KGAF	biogenic
COc1cc2nc(N(C)CCN(C)C(=O)c3cc4cccc(OC)c4o3)nc(NC[C@@H](C)O)c2cc1OC	82118215	ZVZOZQNLJWFBMT-MRXNPFEDSA-N	523.590	3.403	0	1	KGAF	
COc1cc2nc(NCCCCNC(=O)CCOc3ccc(F)cc3)nc(NC[C@H](C)O)c2cc1OC	82118563	SQVWADKXLCSMMM-KRWDZBQOSA-N	515.586	3.356	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95847128	DNKUYHDHYPGMDW-SEXOINJZSA-N	546.624	3.415	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95850580	CDDVQLFIGWDKFX-SEPYTNNBSA-N	543.608	3.429	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC(C)C)O3)cc1	95854962	HJQIIGSKSQOFKI-FHAGJXEFSA-N	546.690	3.066	0	1	KGAF	
C[C@H](O)[C@@H](NC(=O)c1cccnc1N1CCC(CCCC2CCN(C(=O)CCC(=O)c3ccccc3)CC2)CC1)C(N)=O	96910712	STFOJTWAFUFUCA-YUDQIZAISA-N	591.753	3.335	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4cc(F)ccc4C)CC3)nc(NCCCn3ccnc3)c2cc1OC	105126376	JQBCPMMLUUASPP-UHFFFAOYSA-N	576.677	3.345	0	1	KGAF	
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CC1(C)OC[C@H](C2(OC(=O)N3C[C@H]4CC[C@H](C3)N4CCO)CC2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1C1CC1	169300629	XJVAATLSEOQVFP-LUGTWXOSSA-N	568.136	3.097	0	1	KGAF	
CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3C[C@@H](O)[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	169341629	IGHZDAOOCHJKBY-JDRATXSISA-N	808.019	3.444	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=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@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C	169360920	MONQGXJWJJUFKU-HIAKNYLLSA-N	829.005	3.295	0	1	KGAF	
Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1Cl	195203272	QQUUFEFCHOAQKI-MRRCRFPLSA-N	599.172	3.401	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCCCC2=O)CN1	219043761	HKJYMEJFXJIWHQ-AUSIDOKSSA-N	525.644	3.250	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	253663235	GDWNAJGFHLZQOE-YEENUCFOSA-N	812.018	3.091	0	1	KGAF	
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CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](c3ccoc3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	255204803	CYXFQNHBKNUWEH-JGYBNLFOSA-N	755.943	3.226	0	1	KGAF	
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C=C2CO[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1OC(C)=O	299807343	XOPYFXBZMVTEJF-AWMDEDEHSA-N	656.773	3.244	0	1	KGAF	
C[C@H]([C@@H]1C[C@@H]1C(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C	299847833	GVXYQXMZUGYSCA-KGGONESJSA-N	511.725	3.253	0	1	KGAF	
CCOC(=O)c1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1	586943887	IKZNTKXTMGRAQX-UHFFFAOYSA-N	504.996	3.351	0	1	KGAF	
O=C(c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1)N1CCN(CCO)CC1	587156946	DERCEEIDTFODHD-UHFFFAOYSA-N	543.397	3.050	0	1	KGAF	
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COC(=O)c1ccc(OCCOc2cccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587305262	AOGJNQPBQWPPFH-NKMSFPHESA-N	730.719	3.056	0	1	KGAF	
COc1cc(-c2ccccc2)ccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587309189	VNIZXDZIKRLFSO-ZRNVJYDMSA-N	628.630	3.313	0	1	KGAF	
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CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962953138	KNHSPKVMEPSOQG-VWLOTQADSA-N	552.571	3.350	0	1	KGAF	
CC(C)(C)OC(=O)NCCS(=O)(=O)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1	963227114	MIBLREHCJAEZPY-PKTZIBPZSA-N	511.600	3.222	0	1	KGAF	
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CC1(C)CC(=O)[C@@]2(C)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@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	2356330455	KEZYYTJSDKZBRV-BQADHMFNSA-N	778.977	3.089	0	1	KGAF	
CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(O)cc2CCN1O[C@]1(C)OC[C@H](O)[C@H](O)[C@@H]1O	2356436990	CKIJLHKLOAUUBM-GUCITSIZSA-N	628.763	3.114	0	1	KGAF	
CC=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	2356453797	LXWLOFYIORKNSA-HRTNQVMZSA-N	622.708	3.148	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](C[C@H]6[C@@H]([C@H](CCCN)c7cnc[nH]7)NC(=O)[C@H]6CO)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC5(CCCC5)[C@]43C)[C@H]2C1	2356505238	XAPIMCOQJGBCQB-DFGBXMFESA-N	955.244	3.368	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]3(C)[C@@]4(O)CC[C@]3(O)[C@H](C)O)C2)O[C@H](C)[C@H]1O	2356678776	SMOUAFMAHYJWIP-VINLLCABSA-N	632.791	3.102	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](NC(C)=O)[C@@H](C)CC)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O	2356845504	OFOXVNWTUKUNBI-KMGSKFDDSA-N	608.780	3.292	0	1	KGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCOCCO	4152135	DSCQCEKSUKTZAS-FYYLOGMGSA-N	537.407	3.082	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CN(c2ccccc2)C(=O)O1)C(C)C	14965620	XESKRTWBOYRKRZ-PIGSMKKWSA-N	614.743	3.379	0	1	KGAF	
CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OC[C@@H](C(=O)O)O4)c(Cl)c2)CC1	28225773	JKIWMIGBZFKLHT-IVYDRHTBSA-N	502.976	3.420	0	1	KGAF	
COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC4CCN(C)CC4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O	29045019	CSZWVONPDRUZRG-UHFFFAOYSA-N	613.785	3.054	0	1	KGAF	
CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1cc(Cl)ccc1C(=O)O	49677801	SRQYYCMRAFRVDO-DNQXCXABSA-N	707.202	3.006	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N3CC[C@@H](OC)C3)cc(-c3ccccc3)n2)CC1	49722758	XFEHHZLLMOWWQC-NOZRDPDXSA-N	639.706	3.012	0	1	KGAF	
COc1ccc(OC)c2c(Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc(C)nc12	73310158	QCVJTGPWOOVZAH-UHFFFAOYSA-N	584.606	3.197	0	1	KGAF	
Cc1c(Cl)ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCC(=O)N(CCCCN)CC2CCNCC2)c1Cl	84690241	TZNAYZDIQFFJSU-UHFFFAOYSA-N	626.651	3.219	0	1	KGAF	
Cc1ccncc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(C)c2c1=O	88345721	SWCFQSIUSVQEOV-UHFFFAOYSA-N	523.338	3.377	0	1	KGAF	
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](NC(=O)OC(C)(C)C)[C@@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95541697	JDLLUOFFUJQDGY-QESMWLIESA-N	807.890	3.260	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc4c(c2)OCO4)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95834855	JBQLQJBKRILBSN-VXNLTHLCSA-N	563.655	3.062	0	1	KGAF	
C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]21CO1	95909380	YFBKCESBPAGZCB-PAFWGECMSA-N	590.666	3.376	0	1	KGAF	biogenic,in-vitro
O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)[nH]2)nc2c(Br)cc(N3CCOCC3)cn12	102416526	LDUYTIQFCFLYQV-UHFFFAOYSA-N	500.328	3.119	0	1	KGAF	
CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)c(C)n2)o1	103266202	TYZQHQRIQUPYRU-KRWDZBQOSA-N	555.087	3.103	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cc(Br)ccc2F)CC1	104186650	SOHWIOARZRMTNG-GGAORHGYSA-N	503.416	3.434	0	1	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2	104454767	VADLAZDNRQFWHT-RWPDHJIBSA-N	593.721	3.479	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)CCOc4ccc(F)cc4)C3)nc(NCCCN3CCCC3=O)c2cc1OC	105130627	MCCNZTMNWLXNGR-OAQYLSRUSA-N	580.661	3.375	0	1	KGAF	
Cc1ccc(-n2nc(C3CCN([S@](=O)c4cnn(C)c4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1	145884162	KRYPGTRETJMVPE-LHEWISCISA-N	529.630	3.111	0	1	KGAF	
O=C(Cn1cnnn1)NCCSCCOc1ccc2ccccc2c1-c1c(OCCSCCNC(=O)Cn2cnnn2)ccc2ccccc12	150580645	PRMWALQBXPWEMM-UHFFFAOYSA-N	712.862	3.490	0	1	KGAF	
C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1	169294189	HKFDJFYKRXTMJU-WZJRXETASA-N	524.633	3.499	0	1	KGAF	
CC[C@]1(NC(=O)NCCO)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	169296331	ITVPRMNGADJDKB-NBYAZNDQSA-N	897.083	3.290	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12	169369839	LQBLSQUSWJJCSP-MOUGGMAISA-N	557.732	3.242	0	1	KGAF	
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	253685158	VUNYOZIVPZQAHF-XGXYJRQCSA-N	867.127	3.329	0	1	KGAF	
COC(=O)c1cc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@H]3O)[nH]c2cn1	586906515	DYELQDFETOSNQL-SXMNWQKISA-N	595.693	3.142	0	1	KGAF	
CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1	586948429	ILCSDJSUFHULQX-UHFFFAOYSA-N	602.691	3.468	0	1	KGAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1	587048787	ALZNVVFFLOXCSE-HJWRWDBZSA-N	539.036	3.357	0	1	KGAF	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2c(O)nc(N)nc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O	587257302	FMXPSVFCFMXKOB-HHRRLQASSA-N	810.943	3.631	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccccc2CCC(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288833	BZXLMDRKFTWFHT-SCFOVMRDSA-N	618.557	3.132	0	1	KGAF	
Cc1cccc(C)c1-n1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587298812	QKQBVTBLUTUPIH-GTWXUQJJSA-N	615.635	3.045	0	1	KGAF	
O=Cc1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587311783	GTBKQPDZCBIFMH-RDZCSRKXSA-N	626.614	3.117	0	1	KGAF	
CCCC[C@H]1Cc2ccccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587312092	JLNGTUISGPZFNX-ACEYPGRJSA-N	604.652	3.154	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@H](c4ccccc4)Oc4cc(O)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316527	RPCTVVOUZITEHT-KZULIDFXSA-N	656.640	3.021	0	1	KGAF	
COc1cnc(-n2cnc(C)n2)c2[nH]cc([C@@]3(C(=O)N4CCN(C(=O)c5ccccc5)CC4)N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)c12	962774929	YQZQSJUGAUFDIE-HPMVVLTCSA-N	672.668	3.335	0	1	KGAF	
Cc1cc(NC(=O)[C@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23c2[nH]c4ccccc4c2C[C@@H]([C@@H](O)CC(=O)O)N3C(=O)OC(C)(C)C)no1	963077792	RTPBRKRWTYQXPN-KATWGWPHSA-N	665.725	3.347	0	1	KGAF	
COC(=O)[C@@H]1C[C@]2(CN1S(=O)(=O)c1cccs1)c1c(ccc(OC)c1OC)CCN2C(=O)C(=O)c1c[nH]c2ccccc12	963779310	VLBQEAMUBCDCAU-CHJDUVSTSA-N	623.709	3.346	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)[C@@H](C)N(C)C1=O	1772569760	GSWQQGWFXBOXQR-QIDJRYDTSA-N	557.135	3.360	0	1	KGAF	
CN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6nc(O)sc6c5)c34)C2)C[C@H]1CCO	1772632335	FEKQZJPXNBNQKN-GOEBONIOSA-N	524.672	3.380	0	1	KGAF	
CN1Cc2c(ccc3c2OCO3)[C@H]2[C@@H](OC(=O)CCCC(=O)NCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)Cc3cc4c(cc3[C@H]21)OCO4	1911577720	ZANQPANBLBSNOD-QPWONNCLSA-N	748.767	3.092	0	1	KGAF	
COC(=O)[C@H](Cc1cn(Cc2ccccc2)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cn(Cc3ccccc3)cn2)C(=O)OC)n1	1911582543	GVYWARZJSKFZHF-PXLJZGITSA-N	664.811	3.385	0	1	KGAF	
CCC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](CC)C(C)(C)[C@H](O)[C@H](O)C(=O)[C@H](C)C[C@](C)(O[C@@H]3C[C@H](N(C)C)[C@H](O)[C@H](C)O3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)C[C@@]1(C)OC(C)=O	2356399593	ZTJIVRKEBWZBTM-UXNMSPCFSA-N	975.224	3.114	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)C=Cc4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)[C@@H](C)O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1O	2356426147	XLVYFAXXHUCCDJ-YHQLTZAMSA-N	961.152	3.463	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H]([C@H](C)SC)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@@H](C)[C@@H]1O	2356455873	KIZRHQYLFABJAA-DWLXDGFWSA-N	764.032	3.012	0	1	KGAF	
COC[C@@H]1O[C@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC4CCN(C(C)C)CC4)nc32)[C@H](O)[C@H]1O	2356550835	ZXBZAYAHKFDODW-VITPZRMMSA-N	615.779	3.298	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2cc[nH]c(=N)c2C2=CCC4=C2[C@H](Cc2c[nH]c(=N)cc2C4)[C@@]1(C)O3	2356607078	PCOXUNZQURKHJN-WZZVSIEWSA-N	676.726	3.253	0	1	KGAF	
CC=C1C(=O)N[C@H](C)[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C=CC(C)=C[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)C[C@@H](C(=O)O)CCC(=O)N1C	2356818179	DRHFNZYRUBHJCI-ARFBYVBESA-N	794.007	3.208	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H]([C@H](Cc1ccccc1)C[C@@H]2C)[C@@]31CN(C(=N)NC)CC[C@@H]1CNC	2356864014	VKEQDSFTFMTPSW-KPEYHJPISA-N	538.733	3.126	0	1	KGAF	
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(CCc1ccccc1)CCC(=O)N2C	66156443	KIBCRDRZLAOAAV-UHFFFAOYSA-N	543.672	3.468	0	3	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	66166371	UUDWFZMIZJDDQS-YYULODDRSA-N	585.683	3.476	0	3	KGAF	
COc1cccc(C(=O)N[C@@H](Cc2cccnc2)C(=O)N2CCC[C@H]2C(=O)NCCc2ccccc2Cl)c1	95598656	HVYVHBXKUUKUPW-UIOOFZCWSA-N	535.044	3.435	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2	2491635	BLPZBWHOWFYVDH-SANMLTNESA-N	518.658	3.423	0	1	KGAF	
COc1ccc(CN[C@@H](C(=O)N[C@@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1	26179920	VSKGJQQOHQMSIK-XOZXEBRTSA-N	575.706	3.425	0	1	KGAF	
O=C(CN1CC[C@@H](NS(=O)(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1	27104094	LGIFDRMRYOXUCN-NPAAKHOSSA-N	522.646	3.031	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cncn2)CC1)[C@H]1Cc2ccccc2CN1	27215901	PKHOEKKVDQTOOR-FQLXRVMXSA-N	584.124	3.070	0	1	KGAF	
COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(CC(=O)O)cc2)NC(=O)Cc2cccc3ccccc23)cc1	29471639	LSYQFVUCRYGWQH-CONSDPRKSA-N	639.705	3.412	0	1	KGAF	
N[C@H](Cc1cc(I)c(OCCc2ccc(O)cc2)c(I)c1)C(=O)O	36011784	QOJMECIIVGHXAH-OAHLLOKOSA-N	553.134	3.177	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](C(=O)Cc1ccccc1)[C@H](O)C(=O)O)C(C)C)C(=O)N(C)c1ccccn1	36774640	WVFVYHKXJBDHSE-DVZFNFNFSA-N	668.832	3.003	0	1	KGAF	
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(I)cc1	49774642	ZXZZWQALHFDJRR-XGTKUTNFSA-N	572.443	3.360	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1CC(O)CN1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C)C(=O)NC(C)(C)C	58618143	BYOWPXHGRRGXTL-BBACVFHCSA-N	718.984	3.312	0	1	KGAF	
CCCN1C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]3(C)O)O[C@H](C)C[C@@H]21	95551003	MIJZRAJYLOTJJJ-QOZHOPFTSA-N	789.017	3.209	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1	95900827	OKSBXXIUCLCGOM-DFICYWPVSA-N	515.006	3.406	0	1	KGAF	
O=C(O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2c(=O)[nH]c(=O)[nH]c2cc1F	103252940	AVWQINKQNNNGGP-UHFFFAOYSA-N	504.405	3.297	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104335572	WLRYCZVPWNHHOG-VMPREFPWSA-N	607.752	3.409	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1	104370989	ZRQRIMLQBJYVQQ-IAPPQJPRSA-N	550.700	3.268	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	104612170	BJLSKGCKIHXSHE-SHSRKSKBSA-N	589.689	3.218	0	1	KGAF	
CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)N[C@@H]5CCNC5)ccn34)c12	117882498	SKNVXLIQXHNREQ-HXUWFJFHSA-N	522.613	3.342	0	1	KGAF	
C[C@@H]1O[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[C@@H](O)[C@@H]1O	118936967	NQOMDNMTNVQXRR-HLAKXYGHSA-N	504.664	3.485	0	1	KGAF	endogenous,in-man
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@@H]3CCCC(=O)N3)CC2)C1	149125705	UUIMLSGJBLJBMQ-CVAIRZPRSA-N	504.557	3.088	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCC(=O)c1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	150538950	JMYFAHGOQLWURN-ZQWQDMLBSA-N	884.385	3.478	0	1	KGAF	
CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@H]2C[C@@H](C)[C@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O	150583398	CGTSIOOWWWIZQG-RFFXTFEBSA-N	886.122	3.432	0	1	KGAF	
COc1ccc([C@@](Nc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)(c2ccc(C)cc2)c2ccc(C(N)=O)cc2)cc1	169319214	XSPSKFLEVKUBMD-RDWHIKKYSA-N	631.640	3.114	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1	169357225	ZDFGKRBKHGJHPV-OEYMDENSSA-N	606.716	3.379	0	1	KGAF	
CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)C[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	169373325	IYHBTOLHYLMVJH-ZNEXHDQFSA-N	715.922	3.036	0	1	KGAF	
CO[C@]12O[C@@H]3C[C@@]4(C)C(=C[C@@H]3O[C@@H](O[C@@H](C)[C@@H]1O)[C@@H]2O)CC[C@@H]1[C@@H]4CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O	169373501	MPNWICWZBYJUOX-IKIIVCOZSA-N	558.668	3.004	0	1	KGAF	
COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)N1c1cccc(NC(=O)NCCCN2CCN(C3CCCCC3)CC2)c1	169717169	GITYCQXRPVBGSS-SANMLTNESA-N	568.719	3.376	0	1	KGAF	
CC[C@H](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	255220386	IWLKKMZNFBKYCF-GAZXINLWSA-N	809.003	3.110	0	1	KGAF	
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=C[C@H](O)OC4=O)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(=O)c4ccccc4)[C@@]1(C)[C@@H]23	255257827	PBDAJSUSMKDVAS-SKYIRQJZSA-N	608.684	3.109	0	1	KGAF	
CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C	257550295	TZCNBGOTFQYFAL-ONMACDOBSA-N	736.984	3.449	0	1	KGAF	endogenous,in-man
COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	299880308	MBBGKYRUQLOMEP-TZBSWOFLSA-N	558.075	3.327	0	1	KGAF	
Cc1cnc(Cl)c2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12	586935047	JGBJPBQSZVXRAI-QGZVFWFLSA-N	529.070	3.422	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4CCCN4C(=O)CNS(=O)(=O)c4ccc(C)cc4)[nH]c3c2)cc1	586940011	GTWPBEMMONVZJO-VWLOTQADSA-N	583.692	3.323	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(c2cccc(Br)c2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587282309	LUBUOUKPZSLOPL-SEECOPSQSA-N	785.641	3.457	0	1	KGAF	
Cc1ccc(S(=O)(=O)n2ccc([C@@]3(c4ccsc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587318493	HTCMWXPYOGYDOS-ITMWZBJBSA-N	747.800	3.248	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)[C@@]1(CF)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587556547	OSKXKTRRPZWVBP-YOFCZTKNSA-N	665.671	3.477	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)(C2C(=O)[C@@H](O)C[C@H](O)C2=O)N1	587710238	QSYICJYEDGZTDF-LTQSJNOYSA-N	686.902	3.382	0	1	KGAF	
COc1ccc2cc([C@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)c(OC)nc2c1	963705317	RJCBKBXBGIIPEG-DOEKTCAHSA-N	527.577	3.455	0	1	KGAF	
NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2ccc(Br)cc2)cc1	1857564403	HHZDGJQZHBDQHX-UHFFFAOYSA-N	507.435	3.138	0	1	KGAF	
CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)CN5CCNCC5)CC4)cc3)oc2c1	1857601484	DCGISQSFCJLAKJ-UHFFFAOYSA-N	503.647	3.064	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@@H](N)CC(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	1857629721	PUKHPFROBHTUAL-DUENCVSESA-N	527.570	3.334	0	1	KGAF	
Cc1cc(C)cc(S(=O)(=O)n2c(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)nc3ccccc32)c1	1857647430	XNFLXHCISXQPBD-UHFFFAOYSA-N	549.030	3.208	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@H](NC(=O)c3cn(-c5ccc6c(c5)OCO6)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	1857769774	GYWWPYKUORJBNR-NGKASCGSSA-N	628.594	3.156	0	1	KGAF	
COc1cc(C[C@@H](O)[C@H]2C[C@H](O)[C@@H](c3ccc(O)c(OC)c3)[C@H](c3ccc(O)c(OC)c3)O2)ccc1O	1911579333	YNMAAXHVNFCRQU-PVGMEBOWSA-N	512.555	3.408	0	1	KGAF	
COc1c(OCNCCC(C)C)ccc2c1O[C@@H]1c3c(-c4cccc(O)c4)cc4c(c3OC[C@@H]21)N[C@@H]1C=C[C@@]2(C(=O)O)O[C@@]1(O4)[C@H](O)[C@@H](O)[C@@H]2O	2356366755	PPQJHXSFGTZOBO-XHLNVMKFSA-N	704.729	3.025	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3cc(F)ccc34)C[C@H]12	2356377812	MFFIWHOOXAKPKX-MDMYPXSFSA-N	682.756	3.189	0	1	KGAF	
CC(=O)OC(C)(C)CCC(=O)[C@@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C	2356520078	ZFZUVOGTEOWRBB-IPPYPWNUSA-N	694.903	3.045	0	1	KGAF	
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	2356586733	MCXFLSYAJJLCEY-JXIJHOBKSA-N	530.625	3.394	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)C=C3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)C[C@@H](OC(C)=O)[C@H]3[C@@]1(C)C2=O	2356620198	JKLCUPWPSAVXMO-IDMSATGFSA-N	586.634	3.239	0	1	KGAF	
CO[C@H]1C[C@@H](C)[C@]2(O)O[C@@H]1[C@H](OC)C[C@H](C)CC(C)=C[C@H](C)C(=O)C[C@H]([C@H](C)[C@H](O)C(C)=C[C@@H]1CC[C@H](O)[C@H](O)C1)OC(=O)[C@@H]1CCCCN1C(=O)C2=O	2356703676	OSXGQVZIMZVZGT-MAASSBIVSA-N	763.966	3.429	0	1	KGAF	
Nc1cnc(-c2cccc(Cl)c2)n(CC(=O)N[C@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O	14139882	NUNGDKUJSAHDEV-XMMPIXPASA-N	594.018	3.394	0	1	KGAF	
N=C(c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1)N1CCOCC1	26172720	JMQKFPYHLCESRV-UHFFFAOYSA-N	571.497	3.407	0	1	KGAF	
CC(=O)N[C@@H]1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1	28528225	RMZKWZBVLHQSBB-AFEGNUHBSA-N	614.190	3.424	0	1	KGAF	
CC[C@@H](C)[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C	33831220	ULQXKOIGVXLOOC-QXXMAFPNSA-N	500.684	3.183	0	1	KGAF	in-man
CCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1	34801588	XSKNMWQZATUMBK-DEOSSOPVSA-N	542.658	3.297	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC	43014443	RZKGYUBITDXCBT-IMWIBFENSA-N	505.575	3.029	0	1	KGAF	
O=C(NCc1ccc(Cl)cc1)c1cn2c(CCN3CCOCC3)cc3cc(CN4CCOCC4)cc(c1=O)c32	43082577	OXJGJNXRWWZNOW-UHFFFAOYSA-N	549.071	3.181	0	1	KGAF	
O=C(Nc1ccc(Br)cc1)N(CCN1CCOCC1)C[C@H](O)COCc1ccc(F)cc1	45324049	ICCBIZPOVKDPTI-QFIPXVFZSA-N	510.404	3.332	0	1	KGAF	
CC(=O)N1CC(=O)[C@H](NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C1	49867235	XQJKOFKOHOLQKZ-ZDXQCDESSA-N	585.620	3.373	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2CCCCO2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	49888593	XIVUGOWDJWBGHM-SUDWRPNZSA-N	673.885	3.065	0	1	KGAF	
CCNCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1	60325970	CJUVOUSLWUAKSP-UHFFFAOYSA-N	505.278	3.249	0	1	KGAF	
O=C(Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)C(F)(F)Cl	72107517	JGROBTYXSPMRBG-JOCHJYFZSA-N	526.922	3.036	0	1	KGAF	
C/C1=C\[C@@H](C)C[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)CNC(=O)[C@H](C)C1	73354977	INYUFROKXKFBJE-VJXRTOEVSA-N	580.520	3.089	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)OCCN(C)C)cs1	82070878	CQCBIORDDGHXBA-SFHVURJKSA-N	525.631	3.423	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	82165527	LTNMUUMBGPAQEZ-BAURHKQJSA-N	536.673	3.311	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1	82235772	QMSHGYRYZGSOEY-CLJLJLNGSA-N	536.673	3.104	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](O)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cnc(C3CC3)nc2)C[C@@H](C)C(=O)[C@H](C)[C@@H]2NC(=S)O[C@@]21C	95607336	UCJYATLSHHZPPD-GMXXXCCFSA-N	818.003	3.033	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95781685	RTHYFSWASVTFQP-PUMORYBASA-N	709.863	3.476	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)O3)cc1	95823273	HRANYFDCXZEPRE-DTTPJGKXSA-N	721.899	3.346	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O	95834013	IWXBPKNLJDGCTB-UYXZNNOOSA-N	623.700	3.306	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95846315	RWCHNWIJGTXRBV-NMMYMHLASA-N	607.776	3.398	0	1	KGAF	
COc1ccc(CNc2nc(N3CCN(C(=O)c4cnccn4)CC3)nc3cc(OC)c(OC)cc23)cc1OC	105114697	GPYDDPHFUATOSS-UHFFFAOYSA-N	545.600	3.029	0	1	KGAF	
O=C(N[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCS(=O)(=O)CC2)C1)c1ccccc1	114341904	JLZPKSPVSJYVHZ-FPOVZHCZSA-N	509.550	3.144	0	1	KGAF	
CCCN(C)Cc1cc(C)cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)c1	115395764	ILYBJPXUBAXQSY-DEOSSOPVSA-N	510.635	3.273	0	1	KGAF	
COc1cnc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4=O)cc3)c(F)c2)nc1N1CCOCC1	118279615	MPTMRYAUKGFXEK-UHFFFAOYSA-N	522.537	3.135	0	1	KGAF	
Cc1cc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5nc4C(F)(F)F)CN3C2=O)no1	164519566	ORQIJRNAUBJCDN-FWWYWRJJSA-N	773.791	3.096	0	1	KGAF	
CCCC(=O)N1CCC(N2C(=O)NC(=O)[C@H]2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1	205344973	PAYMNIONGIBHLQ-XMMPIXPASA-N	550.637	3.257	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1n1c(=S)n(-c2ccc(C)cc2)c(=O)c2ccccc21	254224075	NDYRYWNRTMVRTQ-FVEXOFTDSA-N	526.567	3.154	0	1	KGAF	
CC(=O)OC[C@]1(C)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3OC[C@@H](OC(C)=O)[C@H](O)[C@H]3O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@]3(C(=O)O)CC[C@]21C	255222550	KGDDABFWPVKVPJ-ZZTNWBGSSA-N	967.156	3.126	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@@]3(C)[C@H](C5=CC(=O)OC5)[C@@H](O)C[C@@]43O)C2)O[C@H](C)[C@H]1O	255262794	ROKXRURUBUVHBD-IZSVKWRLSA-N	534.690	3.110	0	1	KGAF	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	299804461	BVNPZYWRHMOCRH-CCSITDHKSA-N	723.009	3.388	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	299882341	PMVRBOZFQZJHLS-HVWQDESWSA-N	537.657	3.424	0	1	KGAF	
CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C(=O)C1=O	473110108	UVUQQKAHEHBGSC-YRCZKMHPSA-N	687.882	3.463	0	1	KGAF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(S(=O)(=O)Nc5ccccc5Cl)cc4[nH]3)CC2)CC1	586955984	PXUUQVMUTALANI-UHFFFAOYSA-N	595.147	3.330	0	1	KGAF	
CC(C)(C)OC(=O)Nc1nc(Cl)ccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289586	FQJLUHXLDQMZPI-WOJQIUKDSA-N	673.071	3.033	0	1	KGAF	
C[C@@H](OCc1ccccc1)C(=O)O[C@H](C)[C@H](NC(=O)c1ncccc1F)C(=O)NCCCC(=O)OCc1ccccc1	1857756053	YNVYVTOJTBQMJC-LOYIFYEOSA-N	579.625	3.496	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O	2356608325	LAKVCKDIQVBGSZ-BGBNXGLDSA-N	597.709	3.446	0	1	KGAF	
CC(=O)OC[C@]12[C@H]3O[C@@]4(C=C(C)[C@]1(C)[C@H](OC(C)=O)[C@]3(C)O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@@H]1[C@@H](C[C@@]24C)OC3=O	2356755619	BPRFRXZPTGBRDQ-MDBIWQJZSA-N	574.667	3.026	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@H]([C@]34CCCC[C@H]3CCc3ccccc34)C=C[C@@]21C(=O)O	2356775624	OWDVTBNZFXEMKE-VFQCVFADSA-N	821.880	3.138	0	1	KGAF	
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@H](C4(c5ccccc5O)CCCCC4)C=C[C@@]32C(=O)O)ccc1O	2356779571	AVRNIQRPMIFZEB-BQYIYLEDSA-N	839.895	3.234	0	1	KGAF	
CO[C@H](c1ccccc1)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@H](C)CO)N(C)C(=O)[C@H]([C@H](O)C2=C[C@H](C)c3ccccc32)NC(=O)[C@H]([C@H](C)C=C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC1=O	2356791789	IYNNEWJTIPVFHJ-DRYYOJSRSA-N	972.238	3.370	0	1	KGAF	
CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F	3934234	QERRYNKMJLOQEN-CYFREDJKSA-N	591.514	3.083	0	1	KGAF	
CC(C)OC(=O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12	26653584	NQXSBCTYTMQGGJ-ZABNAPTISA-N	689.854	3.466	0	1	KGAF	
N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)Oc3ccccc3)CC2)c1	26836421	WXGVLBLPMZPYCV-MUUNZHRXSA-N	585.686	3.357	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(N2C(=O)CC[C@@H](c3ccccc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1	27311563	INGDHYBUWPVOQF-QKDODKLFSA-N	553.615	3.427	0	1	KGAF	
CN(C)CCCOc1ccc([C@H](NC(=O)c2ccc(-c3cccc(NC(=O)c4ccc5[nH]c(=O)c(=O)[nH]c5c4)c3)o2)C(N)=O)cc1	28386463	UBRNXTSDXNMBLB-NDEPHWFRSA-N	624.654	3.016	0	1	KGAF	
COc1cc(Oc2c(I)cc(C[C@@H]3NC(=O)NC3=O)cc2I)ccc1O	29123881	XWCKALNSQFREFM-LBPRGKRZSA-N	580.116	3.153	0	1	KGAF	
O=C(N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1	36310712	FORCEXNNBSDSEI-NFGXINMFSA-N	566.614	3.473	0	1	KGAF	
CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCCC(F)(F)F)cc31)N(C)S(=O)(=O)CC2	43073458	BFPPEQNMYUIWBA-XUZZJYLKSA-N	566.646	3.227	0	1	KGAF	
O=C(NCCCN1CCCC1=O)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1NCCc1ccccc1	49746140	RWUOGFGTXRCAHW-UHFFFAOYSA-N	541.700	3.196	0	1	KGAF	
C[C@@H]1c2ccccc2CN(C(=O)[C@H](N)Cc2ccc(O)cc2)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	49760124	FHYMFNMJTKMYQF-ZRARJSIISA-N	648.760	3.316	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(Cc2ccc(O)cc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49793710	SKWPDRCOKUQDMQ-JTUVPFNSSA-N	637.822	3.174	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@@H](C)OC(C)=O	49865010	TWIQTHYWEQZMKC-PBARPUTESA-N	745.959	3.115	0	1	KGAF	
C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)nc2)CC1)C(F)(F)F	53312925	QHVUTNKVJKGQJO-LBPRGKRZSA-N	526.459	3.191	0	1	KGAF	
Cc1cc(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c(C)cn1	66074979	SOTNGZPOQMJOPI-BVZFJXPGSA-N	521.659	3.402	0	1	KGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1	82236755	AVISXFNDOXPNBM-BJKOFHAPSA-N	527.065	3.209	0	1	KGAF	
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	86026679	VKJLHZZPVLQJKG-FNJPGLSGSA-N	506.724	3.026	0	1	KGAF	in-man
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccn(-c3ccccc3F)c2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	95542308	JHOFCODADOCEIF-NGKSUJSQSA-N	738.783	3.397	0	1	KGAF	
CC(=O)Nc1cc(C)c(S(=O)(=O)NC[C@H]2CN(c3ccc(N4CCSCC4)c(F)c3)C(=O)O2)s1	95592789	UDEWJOXCUXGMEF-INIZCTEOSA-N	528.653	3.011	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95608399	GDWNAJGFHLZQOE-ORPRYTKVSA-N	812.018	3.091	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2	95681136	AXFWPVHCXUAJJS-XHNVNVPESA-N	501.599	3.417	0	1	KGAF	
O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](C(=O)O)(C3)C2)[C@@H](C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066684	KRSITBCUJXKYET-JIRIUXCISA-N	506.569	3.397	0	1	KGAF	
COc1ccc(CNc2nc(N3CCN(CCNC(=O)c4ccc5[nH]nnc5c4)CC3)nc3cc(OC)c(OC)cc23)cc1OC	105127670	SBEIAJDQRIYEFJ-UHFFFAOYSA-N	627.706	3.100	0	1	KGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(CNC(=O)C(F)(F)F)c3)nc2n1	141479603	VJSWJOLPAPEAIE-IRXDYDNUSA-N	530.551	3.321	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@@H](c1nc2c(F)cc(-c3ccccc3)cc2s1)S(=O)(=O)Cc1ccccc1	144259944	CALHVDHMYNCYLO-QFIPXVFZSA-N	547.655	3.163	0	1	KGAF	
CC(C)CN(Cc1ccc(N[C@@H]2CCN(S(C)(=O)=O)C[C@H]2F)cc1)S(=O)(=O)Cc1ccccc1	147292285	LITKZSFMHOJVAS-DNQXCXABSA-N	511.685	3.459	0	1	KGAF	
CC(=O)Nc1c([131I])c(NC(C)=O)c([131I])c(C(=O)O)c1[131I]	150340266	YVPYQUNUQOZFHG-LPJQMLIDSA-N	625.921	3.115	0	1	KGAF	in-man
CCN1CN([C@@H](C(=O)Nc2ccccc2NC(=O)OCC(C)C)C(=O)c2ccccc2)S(=O)(=O)N1CC	169314755	RTKKSQILGDOGRI-JOCHJYFZSA-N	531.635	3.158	0	1	KGAF	
NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C2CCNCC2)CC1	219779572	WGAZQGSVJXMVOV-UHFFFAOYSA-N	532.546	3.488	0	1	KGAF	
CN[C@H](C(=O)N[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)C(C)C	238747324	SBDJWBSJRCPRDV-YACGFHFQSA-N	545.684	3.128	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ncc[nH]c-7n6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586909904	FXNUDSXBWNUDCO-GWPKRJAUSA-N	570.731	3.210	0	1	KGAF	
C[C@@]1(Cc2cc(Cl)ccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283019	BGJSWQJFOLGPNT-CTQXOZRDSA-N	619.450	3.204	0	1	KGAF	
COc1ccc(Oc2cccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587308099	PUZYCMDYNRFOEV-XJSBJYOESA-N	644.629	3.438	0	1	KGAF	
C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@]4(C[C@H]3[C@@H]1CC[C@@H]2O)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]4[C@@H](c1ccc(O)cc1)O2	587318798	LRRBCJUKEMTRRE-YGNLGYAESA-N	702.753	3.172	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1	587494058	VYZIUOJMQPTVRK-AOYPEHQESA-N	507.568	3.242	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2ccc(N3CCN(C)CC3)c(Br)c2)cc1	587937993	XNFFNGYFTYGCKH-ORPZFVFJSA-N	840.629	3.409	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(C)CC(=O)Nc1nc2ccccc2s1	961950616	MJSBRKYKRJCJQC-WBXFWKJNSA-N	585.686	3.232	0	1	KGAF	
CC(C)(CO)Oc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1	1857639925	BXMJIORHIRNWCP-VQTJNVASSA-N	528.499	3.394	0	1	KGAF	
CC1(C)c2[nH][nH]c(=N)c2CN1C1=Nc2c(C(N)=O)cccc2[C@@H](NCc2c(F)cccc2C(F)(F)F)N1	1857643455	GEMZAKSGOONGIT-NRFANRHFSA-N	516.503	3.209	0	1	KGAF	
O=C1NCC=Cc2ccccc2OCCN[C@@H](C2CC2)C(=O)NC2(CCCC2)C(=O)N[C@H]1Cc1ccc(Cl)cc1	1857743623	FGFVMPRXEPPQNH-BDYUSTAISA-N	565.114	3.387	0	1	KGAF	
O=S1(=O)CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)ccc32)CC1	1911574521	AITSGHFYOCKIDM-GOSISDBHSA-N	568.599	3.445	0	1	KGAF	
CC(C)[C@H](C)[C@@]1(C)C(=O)C[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@]4(C)C3=CC[C@]2(C)[C@@H]1C(=O)O	2356506817	KTRZOFQWEWCGPB-DCCVRAEWSA-N	650.850	3.310	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H]([C@H](Cc1ccccc1)C[C@@H]2C)[C@@]31CN(C(=N)NC)CC[C@H]1CNC	2356864016	VKEQDSFTFMTPSW-QZMJNLAPSA-N	538.733	3.126	0	1	KGAF	
Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O	8830532	RUVNRBPHLJGMGW-UHFFFAOYSA-N	510.506	3.025	0	3	KGAF	
O=C(Cc1ccc(NC(=O)C2CCN(C(=O)C3CCC3)CC2)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1	61942872	WCTFBIGZQUDKGG-UHFFFAOYSA-N	532.641	3.317	0	3	KGAF	
CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](CC(C)C)N1C[C@H](Cc2ccc(O)cc2)N(CCc2ccccc2)C(=O)C1=O	199210700	ZEVYEDQJAGAWFG-YRCZKMHPSA-N	659.872	3.469	0	3	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C	203458255	SCWIIUDNNVLZHW-RPEVRGQESA-N	543.661	3.024	0	3	KGAF	
COC(=O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1Cc2ncccc2C1=O	27900030	FGJCVOIMFXKYOT-DZXSPZCNSA-N	592.737	3.169	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC	43014440	RZKGYUBITDXCBT-JXQFQVJHSA-N	505.575	3.029	0	1	KGAF	
CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc31)N(C)S(=O)(=O)CC2	49745482	FOVVKZUXJPCNPW-BHBYDHKZSA-N	590.746	3.484	0	1	KGAF	
CC(C)[C@@H]1O[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](O)[C@H](O)[C@H]1O	72113877	XASLXOYIOYRYQL-JKOHYWCYSA-N	548.717	3.092	0	1	KGAF	
COC(=O)NCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1	72174994	XYPPWOVMUJRBQJ-RTWAWAEBSA-N	535.472	3.475	0	1	KGAF	
COc1nc(C(C)(C)NC(=O)c2nnc(C)o2)nc(C(=O)NCc2ccc(F)cc2)c1OC(=O)c1ccccc1	73199148	HECZHZLCTMZUHF-UHFFFAOYSA-N	548.531	3.130	0	1	KGAF	
CSCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82218339	ZLSKSWXKLZEVJV-ZEQRLZLVSA-N	513.660	3.359	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC	82236959	MOGBAMVRAHHUFY-FCHUYYIVSA-N	525.115	3.109	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95537891	HKPDMGNOFMSZFO-KKDLDRFYSA-N	776.980	3.439	0	1	KGAF	
Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccc(S(C)(=O)=O)cc34)CC2)c1Cl	95559830	YMYZSITWBGWUAF-MRXNPFEDSA-N	582.506	3.181	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NC[C@H](O)c1cc(Br)c(OC[C@H]3CNC(=O)O3)c(Br)c1)=NO2	95589200	WKUSHGVKGFQCSJ-MAHFXZGTSA-N	775.039	3.270	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(C)=C1C2(C)C	95608744	DEIRDSPEIJXRGX-DKQTWGCLSA-N	841.826	3.020	0	1	KGAF	
CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	95610121	RYGZCZJNNREQIG-XDYJYFMZSA-N	793.992	3.054	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2	95708630	VIZJKWJLLZZPMZ-UDCNLSRBSA-N	553.637	3.018	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95854143	QYYXGHRGMRCFCC-RYUVBPIJSA-N	538.601	3.148	0	1	KGAF	
CO[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO	95898988	NYUANTAUILYKHE-CBGDNZLLSA-N	503.562	3.456	0	1	KGAF	
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)C[C@H]1C	96085889	OZXWCKDLDCHGLN-ZNUSNMFFSA-N	634.851	3.319	0	1	KGAF	in-vitro
COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1	104621487	QQDCZRWWYAKWBK-RNXOBYDBSA-N	546.624	3.196	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[C@H]1CCCCNC1=O	104943675	GIWAJBGGHSTIOR-WMZOPIPTSA-N	609.549	3.089	0	1	KGAF	
COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)c1ccc2ccccc2c1)C3	105228886	VCDIKBVBKFCWDX-UHFFFAOYSA-N	598.704	3.196	0	1	KGAF	
CCc1nc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)cs1	113897701	IAMKUFQDLHWRPW-PMACEKPBSA-N	532.644	3.288	0	1	KGAF	
CCCCOc1ccccc1N1CCN(CCc2nnnn2[C@@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	137273246	GICZWFIJPXMIRN-PZGXJGMVSA-N	581.672	3.235	0	1	KGAF	
NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1	144360390	FXBVEEBXIZYGRY-DQEYMECFSA-N	573.675	3.300	0	1	KGAF	
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cc(Cl)ccn2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12	145721692	DDOZHOLPFKQAEQ-CRYDRMAXSA-N	553.462	3.137	0	1	KGAF	
N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)O)c(Cl)c2)cc1	147638324	OBIKLPPECWOYDP-NRFANRHFSA-N	512.925	3.358	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	150528923	ROOGAFNCGGSPCK-MVTDWJHSSA-N	738.927	3.001	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@H]2CCCNC(=O)OCc2ccccc2)cc1	164272006	PQRVYXACDOAYKR-NDKRRWIDSA-N	703.793	3.372	0	1	KGAF	
Cc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N(CCN2CCCCC2)[C@@H]4C(=O)NC2CCCCC2)c1	169298763	HAGZTRCOFZNZBW-YCNRJCJISA-N	534.701	3.327	0	1	KGAF	
CC(=O)NC[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](NC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	195475132	LNDTXIMMLBSMGM-SSEHZUPASA-N	530.577	3.028	0	1	KGAF	
COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)n2)cc1F	205056001	AEOHEXWDZQICMA-QHCPKHFHSA-N	509.517	3.155	0	1	KGAF	
O=c1ccn([C@@H]2O[C@H](CO[C@@H]3CCCCO3)[C@H](O[C@@H]3CCCCO3)[C@H]2O[C@@H]2CCCCO2)c(=O)n1-c1ccccc1	254081261	YBQVRHHWTGXDDA-DRIQPCBYSA-N	572.655	3.263	0	1	KGAF	
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	255273510	VPUNMTHWNSJUOG-YIDWKYFZSA-N	534.690	3.110	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	299810611	NZSLQDJARYZBJR-OJJQZRKESA-N	500.684	3.183	0	1	KGAF	
CCCN(c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC	299858368	QYGSMOCMCQQATA-UHFFFAOYSA-N	550.977	3.216	0	1	KGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(Br)cnc(Br)c3[nH]2)cc1	586940169	LSMFHJYYSOPFCO-AWEZNQCLSA-N	557.268	3.433	0	1	KGAF	
CCCOc1c(Br)cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587282468	NCOYVFSNJUQMKV-WSWROVAQSA-N	689.508	3.197	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2CCC(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288834	BZXLMDRKFTWFHT-VYXARDAWSA-N	618.557	3.132	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(SC(F)(F)F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291304	YMGDVQHLFYWNEK-RNPBDUJBSA-N	622.570	3.249	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OCCc4ccccc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587310005	VNGOKFATVKPEAS-BGQHGEOJSA-N	642.657	3.259	0	1	KGAF	
C[C@@]1(CCC2CCCCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312011	YQVHSBQTNXXRCK-YQEJNGIQSA-N	570.635	3.015	0	1	KGAF	
C[C@]1(c2ccccc2-c2cccc(C(=O)O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315266	DAPNPMUSIBADBQ-KQIFFABSSA-N	656.640	3.177	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CCc2ccccc2)(c2ccccc2OC[C@H]2CO2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317987	YAQGRYVIJTZFCP-XZRKBZJFSA-N	698.721	3.202	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)CC2)cc1	587662164	WAFCEHCJGSKKKF-UHFFFAOYSA-N	520.586	3.158	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1Oc1ccc(O)n1-c1cc(Cl)cc(Br)c1	587939844	FXUSFGLJTSAUMR-QQRWZLOUSA-N	599.722	3.182	0	1	KGAF	
O=C(O)[C@@H](Cc1ccc2cc(OCCCN3CCNCC3)ccc2c1)NS(=O)(=O)c1ccc(Br)cc1	1772607152	QAGYQGBLJVBOGZ-RUZDIDTESA-N	576.513	3.251	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@H](Cc3cc5ccccc5[nH]3)N3C(=O)[C@H]5[C@H](C3=O)[C@H]3CC[C@H]5O3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	1772621957	BWCROLDCLFGNDX-AQSHATKHSA-N	735.746	3.485	0	1	KGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2	1857561126	IHSYMUOQDGPYKS-NHFRSVBPSA-N	564.760	3.228	0	1	KGAF	
CN(C(=O)/C=C/c1cccs1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	1857628290	PWIAYFWDZXCTLH-VBHJYAQWSA-N	508.640	3.049	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(CO)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]13O)[C@H](C)C[C@@H]1[C@H]2[C@@]1(C)COC(=O)c1ccccc1	2356378685	SRDIRBTYIYWSJE-JVFLOHNESA-N	550.648	3.169	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@@H]4CC[C@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC(=O)C(=CC[C@@H]65)[C@H]78)C4)[C@H](O)[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@H](C)O1	2356509577	UNJUDVUHGWTTMH-HSBNKUCTSA-N	967.112	3.373	0	1	KGAF	
CCC[C@@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H]([C@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)OC(=O)C(C)=CC[C@@H](O)[C@@H]1C	2356854437	RORCVIYTNLLWHF-SFSLLMBJSA-N	828.061	3.414	0	1	KGAF	
C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OC(F)(F)O3)n1)C1CCCCC1	95755254	GNBATSJGENIVHB-OAHLLOKOSA-N	504.538	3.270	0	3	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	4326321	MSTIRBATNJCFPG-MUUNZHRXSA-N	605.736	3.484	0	1	KGAF	
CCCc1nc(C)n2nc(S(=O)(=O)N(C)C)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	13737986	XXJCQFFQFGZDEG-UHFFFAOYSA-N	517.619	3.073	0	1	KGAF	
CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NS(=O)(=O)C2CCCCC2)c1=O)C(=O)C(F)(F)F	26015917	QBGJUUQENCBSBC-FQEVSTJZSA-N	560.570	3.396	0	1	KGAF	
COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c3ccccc3c(=O)c2C)cc1	28979737	XLFMAUBWHRIARE-VWLOTQADSA-N	511.578	3.114	0	1	KGAF	
CN(C)Cc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1	29130719	JENHCPNBBPPGMN-GOSISDBHSA-N	526.059	3.055	0	1	KGAF	
CN(C)CCNC(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553613	LOPNZSPFVVGLPC-KFJFRPCUSA-N	500.709	3.239	0	1	KGAF	biogenic
C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCN(CCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1	66098590	KPFZRWSNHNPUHB-SBUREZEXSA-N	562.495	3.213	0	1	KGAF	
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)N2CCN(C(C)=O)CC2)CC1	73280286	JDFSLKRZSJQKFT-PMERELPUSA-N	568.784	3.241	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H]3C[C@@](O)([C@H](C)OC(=O)CCCCCCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2	95611126	QWZSBDMBEGKPNE-DPEDTGSQSA-N	785.928	3.452	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CCN(C(=O)c2ccncc2)CC1	95662160	NXAONDQDXIFKOW-VWLOTQADSA-N	532.641	3.058	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O	95773214	CAYVERVTSCJBAC-ZXPXOXBPSA-N	691.873	3.337	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95819255	LNVPLDSXTNAJPQ-QXFFIUSXSA-N	709.863	3.476	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95823147	UKZBJNHKAOTMEH-GTNJKRJXSA-N	560.651	3.313	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(C)(=O)=O)cc2CC1=O	95836582	YVPPWHBSXPUNSW-NXMSCROESA-N	557.635	3.358	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1	95901334	XQIKAWRGYKBNCI-XILASOBOSA-N	540.613	3.370	0	1	KGAF	
COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1	95901648	JDHDHCLBKAEOSQ-QXPQREGVSA-N	523.508	3.497	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cn1	96270491	HZBUIXYJBJCFHE-VCOUNFBDSA-N	520.049	3.291	0	1	KGAF	
O=C1[C@@H]2[C@H]([C@@H]3C=C[C@H]2[C@H]2C[C@H]32)S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	100668021	VLSLCAFEPIBHBX-RSFSFSNISA-N	509.594	3.216	0	1	KGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1	104187622	AUYVJHUZJNFHBX-UPVQGACJSA-N	515.452	3.303	0	1	KGAF	
CCOc1cnc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4=O)cc3)cc2)nc1N1CCOCC1	118219657	OFFUCZSHSOPKDS-UHFFFAOYSA-N	518.574	3.386	0	1	KGAF	
NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(N)=O	144494779	BVKYTKVUMKYONQ-NSOVKSMOSA-N	558.679	3.402	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2c1)C(=O)N[C@H](C(N)=O)[C@@H](C)O	150548199	HCWUZEWHLXRLRK-BUDICBDCSA-N	871.086	3.025	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@@H]1C[C@H]2O	169336127	FIJISNNFRZGICM-POLGGGNPSA-N	805.915	3.076	0	1	KGAF	
N[C@]1(c2ccc(-c3nc4ccc5nnc([C@H]6NCNN6)n5c4cc3-c3ccccc3)cc2)C[C@](O)(C2CC2)C1	169685290	ZRAVSJSOSCTVLX-BKHJTQGXSA-N	518.625	3.354	0	1	KGAF	
CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCS(=O)(=O)CC1	220096292	HYVCEBXFUXEKRX-UHFFFAOYSA-N	515.661	3.277	0	1	KGAF	
CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)C1=CN[C@@H]4C=CC=C[C@@H]14)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5	220554854	VXGJXKQHRSPOES-YRJALUKASA-N	541.692	3.331	0	1	KGAF	
O=C1OCCNC(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)CC=CCC[C@H]1Cc1ccc(F)cc1	254015113	CHFYSNYKNVURIG-RPBOFIJWSA-N	510.606	3.411	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O	255200805	BRAQGYOYQRQKSH-TYXUYOHKSA-N	794.932	3.004	0	1	KGAF	
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]3OC(=O)C[C@H](C)[C@H]3[C@]12C	255262543	RKTWPXXLEHCPIO-XHTCGTEOSA-N	590.754	3.353	0	1	KGAF	
Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)CF)CC2)c1F	299834076	TVSIXBJHCVIUCO-UHFFFAOYSA-N	500.524	3.243	0	1	KGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O[C@@H]7O[C@@H](COC(=O)Nc8ccccc8F)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2	299846292	NHHYVMFOPIGKEZ-XUNMUKFZSA-N	892.024	3.017	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	299881963	OYPOSKNVCSRIHL-HPQIJTKRSA-N	551.684	3.497	0	1	KGAF	
CCOP(=O)(OCC)[C@@H]1C[C@@H](C(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)ON1C	473133752	DCLGLOOBQZOHBR-LEWJYISDSA-N	532.534	3.164	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)OC)c(OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204985	MVKHVFZHWCHEFM-JYAKTIFJSA-N	619.675	3.380	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)F)cnc2[nH]1	587231939	XZCDNPQPULFUCS-UHFFFAOYSA-N	682.734	3.177	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OCCN4CCCCC4)c(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587284547	ZSYPOLAAUAIWTE-XJSBJYOESA-N	728.589	3.264	0	1	KGAF	
CC[C@@]1(c2cc(F)cc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290030	SHHLHLYQBDMIFX-CTQXOZRDSA-N	636.547	3.359	0	1	KGAF	
Cc1ccn2c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(-c3ccc(F)cc3)nc2c1	587291754	BIFKFOBANLCPNM-LQMZAZKNSA-N	670.646	3.399	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c[nH]c4cc(Cl)cc(Cl)c24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292238	VMQRAFZZAGWSBP-FHYWUJKBSA-N	630.433	3.425	0	1	KGAF	
COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1	587356463	JYQYYMXVCXGMRK-BDRRSWKMSA-N	674.630	3.112	0	1	KGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587845006	QCFWBJPMSAAECQ-NYPHWPCISA-N	523.833	3.257	0	1	KGAF	
COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(=O)(=O)CCCN(CCO)CCO	653727831	OFCBUOPABBUCIE-UHFFFAOYSA-N	714.882	3.097	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12C(=O)N(Cc1ccccc1F)c1ccccc12	961946142	BGSVIQCFCNHWAA-SVFJEUMRSA-N	606.654	3.308	0	1	KGAF	
CN(C)C[C@@H]1CCCN1C(=O)Cn1cc(NC(=O)c2c(N)nn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1	1772612909	YBEBRIPNYQKBIS-INIZCTEOSA-N	588.019	3.235	0	1	KGAF	
COCc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1C(F)(F)F	1772629542	YPXYBPVNHTYOHY-UHFFFAOYSA-N	516.528	3.251	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)nc2n(CC)c1=O	1857597790	XLLICFZBPTYQNU-UHFFFAOYSA-N	557.076	3.148	0	1	KGAF	
CN(CCCN=c1[nH]c(Nc2ccc(OCCOCCOCCOCCOCCOCCNc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)cc2)ncc1Br)C(=O)C1CCC1	1857608797	KBWJIKISWARIEZ-BHVANESWSA-N	953.889	3.440	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@]1(C(=O)O)C=C1C[C@H](CO)C=C[C@]12[C@@]12CCCC[C@@H]1CCc1cccc(O)c12	2356779673	WGNHGRYECMAENI-RHVWKYNYSA-N	919.981	3.152	0	1	KGAF	
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1csnn1	13579376	KMLVXUITTLDAQL-UHFFFAOYSA-N	517.949	3.331	0	1	KGAF	
COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C(c1ccccc1)c1ccccc1	25977759	MNSLHONIQQUMSX-AZGAKELHSA-N	527.625	3.135	0	1	KGAF	
O=Cc1ccn(-c2ncnc3c2ncn3C[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1	26576330	CORMDZWOTMPBKG-SANMLTNESA-N	521.625	3.198	0	1	KGAF	
O=C1N(C[C@@H](O)CNCCN2CCOCC2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2	28528398	RNBJHJNXUGOLGB-SANMLTNESA-N	512.739	3.010	0	1	KGAF	
CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1	28714176	JWLBJPBVPIALFF-UHFFFAOYSA-N	535.091	3.392	0	1	KGAF	
COC(=O)c1ccc2oc(C(=O)[C@H](Cc3ccccc3)NC(=O)Cn3c(-c4cccc(F)c4)ncc(N)c3=O)nc2c1	28756429	XTLKGPCVQYOEJO-QHCPKHFHSA-N	569.549	3.170	0	1	KGAF	
OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C[C@@H]2O	28763071	BWHAIDUMUGNTQL-BZIRYSOJSA-N	511.751	3.001	0	1	KGAF	
COc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1C	28952422	TZUMZWROSICREM-NRFANRHFSA-N	536.595	3.250	0	1	KGAF	
O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088755	UKSZLKJLWYGBCP-VXKWHMMOSA-N	545.042	3.369	0	1	KGAF	
NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1	40405946	RKOLFARMYLKKLL-IBGZPJMESA-N	517.633	3.007	0	1	KGAF	
NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(O)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1	42875228	IYEGWFIGJOHWCT-UHFFFAOYSA-N	546.590	3.227	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)OCc1ccccc1)C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49832789	IHXGHZKZWBJRMK-RIXJBJNRSA-N	679.859	3.215	0	1	KGAF	
CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	49881882	LFPCXKIHMSUMPT-CDXJDZJCSA-N	543.633	3.243	0	1	KGAF	
CC(=O)OC[C@]12[C@H](Oc3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2Oc1ccccc1	85541350	UYXVZENRQIZTDR-PEHHQXOISA-N	610.656	3.196	0	1	KGAF	biogenic,in-vitro
COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C	95687141	KLLMHBMLZNELKB-QZTZHPFYSA-N	515.582	3.057	0	1	KGAF	
CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95753716	IKHNOPCXKIAMPI-DVAKJLRASA-N	593.791	3.358	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95833841	HCWMKQYEAWMZMO-ZTEVPRNISA-N	563.655	3.031	0	1	KGAF	
CC[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)o1)c1ccccc1	103234360	FEDCNVUXAYQQJI-ALTZYDRJSA-N	621.654	3.042	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCSC)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	104645821	IVQLCNNFMNNVDQ-JWQCQUIFSA-N	543.686	3.367	0	1	KGAF	
NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(F)c(F)cc12	148046139	AAKKBRZEMWPCRL-BLVKFPJESA-N	510.875	3.066	0	1	KGAF	
C/C=C/C(=O)OC[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169332241	NAONGUOLWOWJMF-UPYXCDPISA-N	873.002	3.138	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c1OC(C)=O	169339156	YJESXMZSSZSLSB-VKVQOJISSA-N	876.894	3.255	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H]2[C@H](C)[C@@H](OCN2C(C)C)[C@]1(C)O	169370993	YGJLSGLLHWSGJA-HVXHBMGESA-N	789.061	3.291	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C	169713256	OBRHZWCYAVPXND-WAZLZYKQSA-N	837.028	3.388	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3[C@@H](C)C3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(OCc3ncccn3)cc12	210840866	JCKWSCOGPWSJDQ-KOMSSTCPSA-N	571.465	3.153	0	1	KGAF	
CS(=O)(=O)N1CCN(c2cc(Cl)ccc2CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CC1	222595928	SAPIJPYQHPLLPK-UHFFFAOYSA-N	566.952	3.169	0	1	KGAF	
CCN1C[C@@]2(COC(=O)c3ccc(N4C(=O)C[C@H](C)C4=O)cc3)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@H](OC)[C@H]32)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1	263638685	WMFKHWGJHAYWLJ-VKLGBQJMSA-N	772.892	3.246	0	1	KGAF	
CC(C)[C@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N[C@@H](Cc1cn(C)cn1)C(=O)O	299866198	VHEVYTJWDOQVAE-HOTGVXAUSA-N	523.434	3.416	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2c(Cl)c(Cl)cnc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128185	JMHMVUOQBAMOTL-CQJMVLFOSA-N	907.691	3.407	0	1	KGAF	
CCCOc1cc(Br)ccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281675	HZXLDVBGJQMXSY-QYTFUOJBSA-N	659.482	3.189	0	1	KGAF	
C[C@@]1(c2ccc(C(F)(F)F)cc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290188	UGLICPDHOYXTIW-OQTUKKHTSA-N	638.975	3.484	0	1	KGAF	
CCC[C@@H](N1CCCC1)[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587301240	GJOFXVQAERGTAV-OZLXKUFZSA-N	647.721	3.056	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2nc4ccc(Br)cc4s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587322422	VOSVXBPGSLSQNT-SYCDHDTOSA-N	658.479	3.009	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2=O	587491232	KXMJBRIJXXSPOY-AREMUKBSSA-N	517.600	3.180	0	1	KGAF	
COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)cc(C)c1O	587945328	KOVWJZFIUNJQFX-UHFFFAOYSA-N	518.509	3.371	0	1	KGAF	
CCC[C@@H](C)[C@]1(c2ncco2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	962041877	GLWLMBRHLWJYPN-FXSZWLEGSA-N	518.614	3.046	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3cccs3)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c1C(=O)OC	963071475	LMAWLVFCGDIUAN-PBWJEYPYSA-N	639.687	3.335	0	1	KGAF	
CCCn1c(O)nc2nc(-c3ccc(S(=O)(=O)N4CCN(c5cccc(Br)c5)CC4)cc3)[nH]c2c1=O	1857566395	KVRGNXSLUZKBTA-UHFFFAOYSA-N	573.473	3.176	0	1	KGAF	
COC(=O)CCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3nc(C(=O)NCCCN(C)C)c(CCC(C)C)s3)n(C)c2)n(C)c1	1857578313	NQZSBGVXMGEZGU-UHFFFAOYSA-N	656.810	3.487	0	1	KGAF	
CCCCNC=C1C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21	1857624350	SHHRVERJYITQRY-ZLJSHSKUSA-N	670.829	3.476	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)O[C@H]([C@@H](C)CCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1	1857627574	NODOLTRBPIFGCQ-FNIOIVQNSA-N	606.805	3.107	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccc(CCC(=O)Nc2ccc(CCC(=O)N3CC[C@H](O)[C@H](O)C3)cc2)cc1	1857763008	NZVNFXQAGNWHAL-BJKOFHAPSA-N	511.619	3.492	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)C=CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]21	2356517555	NGPXLVQKRYROAU-YWQBQJLMSA-N	715.851	3.430	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@H](C)[C@](C)(CCc3ccoc3)[C@H]3CCC=C(C)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	2356554535	YJFUPLDNQJPTTQ-AOJOSJOCSA-N	506.636	3.377	0	1	KGAF	
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]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]2[C@@H]1C	2356560348	WMEIEXHVUODGAD-ZIRIYPLRSA-N	750.967	3.377	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@@H]3C(=O)C[C@H]2[C@]1(C)C(=O)OC	2356694801	JEPIEBDHKJYZEP-WMQQRHEMSA-N	517.663	3.472	0	1	KGAF	
COc1ccc2c3c4n(c(=O)c2c1OC)[C]1C=CC(O[C@@H](C)C(=O)NCCCN2CCCC2=O)=CC1=C4C=CN3	2356820237	WZWDIDCAYDXVJI-KRWDZBQOSA-N	543.600	3.093	0	1	KGAF	
COc1cccc([C@@H](c2nnnn2C2CCCC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC	72136205	MMJQEMKADIIIMB-DEOSSOPVSA-N	517.634	3.323	0	3	KGAF	
CCOC1=C2[C@H](c3ccccc3)N(S(=O)(=O)c3ccccc3)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1	72138649	RUCWZVRKLWBSNY-BVAGGSTKSA-N	530.606	3.092	0	3	KGAF	
CN(CCOC(=O)c1occ2ccccc12)[C@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1	96020597	PDBZKJLSONFTND-NRFANRHFSA-N	544.033	3.029	0	3	KGAF	
COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1	758402	XBFCNJSSEFITGD-IZZNHLLZSA-N	534.657	3.088	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc(NC(=O)N2CCOCC2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)C(F)(F)F)C(C)C	27521406	ZYTQZFPARIHAFU-BDTNDASRSA-N	647.642	3.204	0	1	KGAF	
CCO/C(O)=C1\C(COCCNC2=NS(=O)N=C2OC)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl	27643096	CNOZYSITPNWJET-BNXWUAKWSA-N	573.455	3.427	0	1	KGAF	
C[C@@H](NC(=O)[C@H]1CCCO1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1	27733165	OMOVFSOWXBMKNT-CJFMBICVSA-N	551.619	3.140	0	1	KGAF	
CC(C)(OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1)C(F)(F)F	29129874	HQAPOSLRNYKVLN-PJVZLEMVSA-N	641.515	3.363	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)O)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	40936365	YCZPCJLVOPOEAY-ULFGMLNVSA-N	516.023	3.047	0	1	KGAF	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(NCCCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O	49771816	DJXCSFITSMYHGG-AOFBEVEVSA-N	696.875	3.312	0	1	KGAF	
CCOC(=O)[C@H](C)O[P@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1	49784242	KLHQUMPQNXSFLX-BJBBEUPESA-N	507.415	3.331	0	1	KGAF	
C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)cn2)CC1)C(F)(F)F	53229332	YDAABCXERXOGDC-GFCCVEGCSA-N	526.459	3.191	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)NCCCCCCO)[C@H](C)CC	58512917	CXGCHEZFTWDLBA-QXISNKTOSA-N	600.842	3.408	0	1	KGAF	
N[C@@H](Cc1c[nH]cn1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1	72118967	GFORVGYVHVFCPB-AHWVRZQESA-N	541.608	3.313	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	82211634	OFWFAZQBQPCMHX-ZWIPKKCSSA-N	511.663	3.402	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)COc2ccncc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1	95608757	SCQMRTUMHGZDGV-RRNXAADDSA-N	786.975	3.065	0	1	KGAF	
CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1	95889456	RMESLOKDPTXCEQ-HFSMHLIXSA-N	505.493	3.474	0	1	KGAF	
C[C@H](NP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1)C(=O)OCC(C)(C)C	103279766	NKCQRPMNLDHWMI-CADBVGFASA-N	597.654	3.346	0	1	KGAF	
COCCCN(C(=O)c1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104450498	WWYPZKYXLODEET-LJAQVGFWSA-N	610.727	3.271	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccc(OC(C)C)cc4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105127528	YMADPDYZDSRWRE-RUZDIDTESA-N	605.740	3.067	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)CNC(=O)c3ccc(C(F)(F)F)cc3)C(C)=C1C2(C)C	150597391	FDHXWMWIPNDHNO-PTGARHHTSA-N	845.817	3.013	0	1	KGAF	
COc1ccc(C2=NN(CCCCNC[C@@H](O)c3ccc(O)c(CO)c3)C(=O)[C@@H]3CCCC[C@@H]23)cc1OC	169295890	LOLOJUCTWYOWPX-VDKIKQQVSA-N	525.646	3.358	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1CC[C@@H]2CCC[C@H]21)C(=O)N[C@@H](CC(C)C)C(=O)O	169297217	UJSOJPDHNUFLSP-IRDQMPJVSA-N	783.024	3.387	0	1	KGAF	
Cc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCN4CCCCC4)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)c1	169298767	HAGZTRCOFZNZBW-KBBGZRRDSA-N	534.701	3.327	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2cccnc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169301264	PHIZZROKZABMQZ-JKZNWJFHSA-N	854.906	3.131	0	1	KGAF	
CC(C)=CC[C@@H](O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O)/C(C)=C/C=C/C(C)=C/[C@@](C)(O)C/C=C/C=C/C(=O)O	169622931	LUVNAVZCRYWYPQ-MQABIMNBSA-N	506.636	3.342	0	1	KGAF	
COc1cc([C@H]2[C@H](C(=O)N3CCC=CC3=O)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2C(=O)N2CCC=CC2=O)cc(OC)c1OC	238763160	ACSFIAACPMCYMR-LPOKLPNDSA-N	634.682	3.482	0	1	KGAF	
CN[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1	253981590	ICZPJFGVMHFQHA-ICTDUYRTSA-N	512.654	3.219	0	1	KGAF	
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)CCC/C=C/[C@@H]3C[C@H](C)CO[C@@]3(O)C[C@@H](O2)[C@H]1C	299844224	NORZLTHXFWGSAT-LENXHXQUSA-N	901.141	3.160	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)c3cc(OC)ccc3OC)C2)c1	299884937	USGDJBGBUFXYIO-KODFZCBSSA-N	548.636	3.232	0	1	KGAF	
O=C(c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1)N1CCN(CCO)CC1	587025273	GJIKKEZQROBCHN-ZPZUNKDASA-N	521.687	3.449	0	1	KGAF	
Cc1ccc2c3c(cc(-c4ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc4)nc13)-c1ccccc1C2=O	587103321	WDMPCEQBONPWKA-JOCHJYFZSA-N	515.547	3.029	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCc4c(OCc5ccccc5)cccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308282	RNTVFGDMIPAVQM-HLFLDCRVSA-N	654.668	3.317	0	1	KGAF	
C[C@]1(c2ccc(O[C@H](C(=O)O)c3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310136	WMQFJSCNCAZGCK-OABGNSBPSA-N	686.666	3.016	0	1	KGAF	
CCCCC(CCCC)[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311915	XKZQHFYDLKCJEM-PTCLSOGWSA-N	572.651	3.261	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(S(=O)(=O)c4ccc(Cl)cc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318860	JDGQIIJTJDFBLD-HJSWHDQHSA-N	697.114	3.123	0	1	KGAF	
COC(=O)[C@@H]1CC2=Cc3nc4nc(O)nc(O)c4cc3C[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13	587563037	PBRLAZWBCHKVQB-FMRREVAUSA-N	533.581	3.224	0	1	KGAF	
C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCc2c([C@@H]3CO3)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)NC1=O	587627787	JSPFJQQIMMIQQS-PWZKHPGZSA-N	645.601	3.488	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(C)c1c(O)nc(=O)n(Cc2ccccc2)c1N	963066888	LZIXCNBVIRNVPX-GUARRIROSA-N	589.649	3.322	0	1	KGAF	
COC(=O)[C@H](NC(=O)COCCOCCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C	1772594370	YBDNIZYBAJQOLT-JGCGQSQUSA-N	696.798	3.452	0	1	KGAF	
COc1cc(-c2nnnn2S(=O)(=O)c2ccccc2)ccc1OC[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl	1857535403	RFOLSDGWTMCGRT-RUZDIDTESA-N	602.460	3.451	0	1	KGAF	
Cc1c(C(=O)N2CCN(c3ncc(-c4ccccc4C(F)(F)F)o3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857588286	BRVZVIYRYXYJHA-UHFFFAOYSA-N	538.490	3.153	0	1	KGAF	
CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN(CC)CC)cc2)n(CCCC)c1=O	1857766061	WGEVOMAITWLUII-UHFFFAOYSA-N	595.789	3.250	0	1	KGAF	
COc1cc(C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C	1911585587	GBGQVKUZCXSIOV-UHFFFAOYSA-N	570.698	3.439	0	1	KGAF	
CN1[C@H]2CCN(Cc3ccc(C(F)(F)F)cc3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCc2ccccc21	2356290689	ZCUOTWCJNWTVCR-NMVJMZGASA-N	500.565	3.448	0	1	KGAF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(-c3ccsc3)nc1[C@H]2CC(=O)NCCN1CCOCC1	2356456619	LKMILIKJICSUGF-NCQXNLFWSA-N	519.733	3.126	0	1	KGAF	
COC(=O)C(C(=O)OC)[C@@H]1C(C)(C)[C@H](O)[C@H]2C(=O)[C@@]1(C)[C@@H]1CC[C@]3(C)C(=C21)CC(=O)O[C@H]3c1ccoc1	2356463895	QLAWTTLLJHMDFW-USZWFQMESA-N	514.571	3.165	0	1	KGAF	
CCCC[C@@H]1OC(=O)CCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H](C(C)C)NC(=O)C1(C)C	2356785262	SDJBPKPHAINOQW-ADUOGZPQSA-N	587.758	3.413	0	1	KGAF	
CC=C(CCNC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)CC2=CCNC(N)=C2C2=CCC4=C2[C@@H](CC2=CN[C@H](N)C=C2C4)[C@@]1(C)O3	2356831996	HYXSXYJRHOGHGV-DYNLPDGPSA-N	707.828	3.143	0	1	KGAF	
CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	787084	FNGLKFFHPASFIN-RPWUZVMVSA-N	527.065	3.209	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2ccc(cc2)OCCCCNC1=O	14943191	AOOUKNIZXIPRPV-YVHASNINSA-N	582.742	3.071	0	1	KGAF	
COc1cccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)c1	28108713	NQWWMEUHXGMTCJ-BVZFJXPGSA-N	509.553	3.065	0	1	KGAF	
N=C(N)NCCC[C@H](N)C(=O)N[C@H]1C[C@@H](C(=O)NCCc2ccc(Cl)cc2Cl)N(Cc2ccc(Cl)cc2Cl)C1	28824979	YBNTYYLISGNKJM-VJBMBRPKSA-N	617.409	3.309	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	29336523	XDMLTXRFNAMMEN-SVBPBHIXSA-N	560.699	3.267	0	1	KGAF	
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCO)CC2)C1	29338107	ZUKYKNIWXRZXON-GCJKJVERSA-N	542.727	3.411	0	1	KGAF	
O=C(O)[C@H](CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2nc3ccc(F)cc3[nH]2)cc1	34801779	LOZYBBRAEOAORI-NRFANRHFSA-N	507.499	3.282	0	1	KGAF	
CN(C)CCNC(=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	43553480	HUNOKRGBBOFONI-CLQMSADSSA-N	532.682	3.018	0	1	KGAF	biogenic
CS(=O)(=O)c1cc2c(Nc3ccc(N4CCOCC4)cc3)c(C(N)=O)cnc2cc1Br	45230542	VRJYASCZBKBXHY-UHFFFAOYSA-N	505.394	3.080	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@H]2CC(=O)N2CCC[C@H](C(=O)O)C2)cc1	49813788	QXYJOWRQJACGAJ-UKILVPOCSA-N	672.229	3.475	0	1	KGAF	
COc1cc(OC)c2c(=O)c(OCCn3cnc4c(N)ncnc43)c(-c3ccc(OC)c(OC)c3)oc2c1	84655331	ZDPQABCSCGKINQ-UHFFFAOYSA-N	519.514	3.295	0	1	KGAF	
CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)cc(c2O)[C@H](OC)[C@@H](C)C[C@H](O)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O	85546028	CCESUXMPGRBGBI-LHCIKUOKSA-N	548.633	3.049	0	1	KGAF	
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1	95536905	LRPXBEBEWLBXLL-RPBOFIJWSA-N	751.886	3.389	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)O	95608264	HFNYGDLEULFDOF-RWQZGRFQSA-N	832.008	3.405	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)Cc1ccncc1	95834989	AGORTOPMOHYRAG-ZYLNGJIFSA-N	503.603	3.081	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)Cc1ccccc1	95848026	DVROWRXPELZBKK-BERHBOFZSA-N	510.679	3.319	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O	95853801	OXMRNLOAPCUKTE-WYEJZRMESA-N	501.649	3.049	0	1	KGAF	
CCO[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1	96903174	TUVIFJVAMRWHFX-OALUTQOASA-N	518.998	3.149	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1OC[C@H](n2cnc3c(NC4CC4)ncnc32)O1)Oc1ccccc1	96911241	ICIWNNBROJUENQ-VNDPWAHCSA-N	532.494	3.017	0	1	KGAF	
CC[C@H](C)C(=O)O[C@H]1CC(=O)[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2	103289727	XUXQPEZRTLXTOS-HSOKWXGPSA-N	548.629	3.093	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@H]2CCSC)cc1	104359387	ZTPLAGBXZPQXGP-ISKFKSNPSA-N	561.104	3.054	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)NCCCN2CCN(C)CC2)cs1	104950225	AAMNKXWWYUMNJL-UHFFFAOYSA-N	593.754	3.025	0	1	KGAF	
CCOC(=O)/C=C/CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)OC)C(C)C	150596768	KYLWZCUDPFOGBG-PWBNMAIFSA-N	658.793	3.017	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169320292	JLEIRHCPAYNNLA-GCRPBELOSA-N	874.097	3.430	0	1	KGAF	
CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCCCCc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@]1(C(=O)O)O2	195339045	NQKZCOPOYQXZLY-IGPFKXPZSA-N	608.681	3.154	0	1	KGAF	
CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(F)c3)cn2CCN2CC3(COC3)C2)CC1	219780299	BTHHPHAIATVJEX-UHFFFAOYSA-N	509.605	3.479	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(COC(C)=O)[C@@H](OC(C)=O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)[C@@]1(C)COC(C)=O	238743003	XMPGMPGSZRUCAL-NKUQUXSJSA-N	572.651	3.017	0	1	KGAF	
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]([C@@H]8COC(=O)C8)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	253637602	WWCGMGNIMDOEGK-HRBLUJRNSA-N	766.966	3.327	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(-n8cnnn8)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586912799	PHOYHSRIEMEUTN-AWAFCHHLSA-N	636.794	3.444	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc4c(cc3[nH]2)OCCO4)NC(=O)OC(C)(C)C)cc1	586932315	MKPPXPNKOHQYTG-SFHVURJKSA-N	572.688	3.361	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)c(Br)cc3[nH]2)[C@@H](C)O)cc1	586939833	XPAPDBLCIVUEFG-ABKXIKBNSA-N	519.215	3.497	0	1	KGAF	
CC[C@@]1(c2ccc(Br)c(C)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282264	KXZDFXBABXQXLU-YQEJNGIQSA-N	643.483	3.272	0	1	KGAF	
C[C@@]1(c2cccc(-c3cc(C(=O)O)ccc3F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288996	AOBBQOFIDMYPTM-JLJSDRHTSA-N	674.630	3.316	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Cl)cc2C(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292594	WWJFKGURMUWDHQ-RNPBDUJBSA-N	624.948	3.309	0	1	KGAF	
CCOC(=O)/C=C\c1cc([C@@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C	587299445	TYJLFXQDEDJBPL-UIGQAGSSSA-N	713.736	3.063	0	1	KGAF	
Cc1c(C=O)c2ccccn2c1[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305682	NYCADIOHGUCMJN-AIPRJJQSSA-N	679.678	3.213	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2cccc4cc(O)[nH]c24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307131	GZSZBMOVLAZDFV-WLCLTTRBSA-N	653.640	3.027	0	1	KGAF	
Cc1nc(Cc2ccccc2)sc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315739	AFJDLIMAKWZBRG-GZFCLSPJSA-N	647.702	3.167	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2-c2ccsc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317422	BNWUBCAKVVHFLU-JQEKMVKZSA-N	604.633	3.366	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(CSc1nnc(CN2NC(C)=CCC2=O)n1C)c1ccc(Cl)cc1	961789367	SEGKQZFOUQWSLM-OEZLWVFVSA-N	743.290	3.337	0	1	KGAF	
Cc1ccc(Cn2cc(CCC(=O)N=c3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)n[nH]3)nn2)cc1	1857608392	KDLYXJILURZOHN-UHFFFAOYSA-N	596.721	3.411	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)C=C[C@H](C)[C@@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@@H]3OC(=O)CC[C@@](O)([C@@H]1OC(=O)C(C)C)[C@H](OC(=O)c1ccccc1)[C@@H]32	1857634919	RQFYCDKVNJQUSN-QRHYIYDCSA-N	802.867	3.317	0	1	KGAF	
CCC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](CC)C(C)(C)[C@H](O)[C@H](O)C(=O)[C@H](C)C[C@](C)(O[C@@H]3C[C@H](N(C)C)[C@H](O)[C@H](C)O3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@H]2C)C[C@@]1(C)OC(C)=O	2356399591	ZTJIVRKEBWZBTM-CZJBZKOHSA-N	975.224	3.114	0	1	KGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)C=C3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356466238	YCYOSVKUIZDMEZ-ROVUCZEISA-N	572.651	3.304	0	1	KGAF	
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	95599047	VKJLHZZPVLQJKG-AWKQTGINSA-N	506.724	3.026	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2	755894	LARNXNDLKDNPLS-YTMVLYRLSA-N	562.711	3.412	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2	756092	PMWPVTBUDLRUSH-SXOMAYOGSA-N	520.674	3.254	0	1	KGAF	
CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccn2)c1=O)C(=O)C(F)(F)F	26018970	VHVMNIVHKLTEOD-FQEVSTJZSA-N	549.481	3.465	0	1	KGAF	
CN(C)CCn1cc(C(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	26182202	QZYSMYBDECLSSY-FTOUHTJISA-N	595.744	3.164	0	1	KGAF	
O=C(O)C(Oc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccc(OC(C(=O)O)C(=O)O)cc2)cc1)C(=O)O	26735751	SPBBORVXOFHIHB-HHHXNRCGSA-N	706.657	3.081	0	1	KGAF	
Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1	28898222	BNMNXPAFKBDIBX-RNWIMVQKSA-N	545.596	3.050	0	1	KGAF	
Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C2(O)CCCC2)c(C)c1	38384616	QFLAMIXVPDNZNV-QFIPXVFZSA-N	506.569	3.214	0	1	KGAF	
CC(C)C[C@@](C)(CN(C)S(=O)(=O)c1ccccc1)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C	49711207	VRZGWCIADOAFMA-QDODBFTMSA-N	730.973	3.038	0	1	KGAF	
CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](C)O	68208822	UZFAOTIMARRSKT-TYUOOWEOSA-N	665.857	3.026	0	1	KGAF	in-vitro
COc1cc2nc(N3CC[C@H](NC(=O)c4cc5cccc(OC)c5o4)C3)nc(NC[C@@H](C)O)c2cc1OC	82119208	DJOVGDXNWMNQOE-WBVHZDCISA-N	521.574	3.203	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]([C@@H](C)CC)N(C)C)C(N)=O)N(C)C	95551590	INFXIXVSUREZIF-XTHFRJJYSA-N	746.010	3.103	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC1Cc2ccccc2C1	95576439	PXGRAVSBFCSBGH-UPOWBIQQSA-N	639.573	3.370	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2	95708626	VIZJKWJLLZZPMZ-LJKQEARRSA-N	553.637	3.018	0	1	KGAF	
C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95774378	RTHYFSWASVTFQP-KJMNMTOCSA-N	709.863	3.476	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95820707	VCXGROJQVVTXEO-MHPIHPPYSA-N	581.135	3.340	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95836936	UVXAFLJBJDTYHD-UNVFRBQDSA-N	605.710	3.167	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@H]3[C@@H](CO)O2)cc1	95900188	SQCXDLWHKVIWRB-HVZNUZIDSA-N	556.612	3.336	0	1	KGAF	
CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	98065445	YAWDIXVIMRZNCX-ZHGKNVNTSA-N	752.851	3.483	0	1	KGAF	
COCCOCCOCC(=O)N1CCCN(c2nc(NCCc3ccc(OC)cc3)c3cc(OC)c(OC)cc3n2)CC1	105123698	BPDYQKBPDXSDID-UHFFFAOYSA-N	597.713	3.029	0	1	KGAF	
C[C@H](O)[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc(NC(=O)c4ccccc4)nc32)[C@](C)(F)[C@@H]1O	142692416	RNRUCLGNYQYKGV-OXRBMHJZSA-N	507.522	3.025	0	1	KGAF	
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](NS(=O)(=O)c4ccc(C)cc4)[C@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169360818	YXZHXYPVCKMKCL-WWPLZMRNSA-N	861.963	3.022	0	1	KGAF	
CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5	220558133	WNIILMDFKJINIT-LZDVKRKESA-N	543.708	3.303	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)/C(C)=C\C	238752969	AENRKCLQOOLIEF-XTXZBBNMSA-N	622.664	3.238	0	1	KGAF	
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)CCCC)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCC	254074757	DNLPJYRRMWBREC-KXNOZUOYSA-N	622.708	3.148	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O	255229287	LWBFDADHSVYUPS-BBEHSSDESA-N	738.956	3.242	0	1	KGAF	
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	255234949	MKQCLTNEQAMHGK-AKXCBCNQSA-N	620.824	3.121	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N(C)C)c2cccc(O)c2C)cc1	299862610	JXVLREOFSKUYIO-NYDCQLBNSA-N	654.830	3.039	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1)OCC	299876501	FUZCZTAOCGBMTG-DSNGMDLFSA-N	548.573	3.297	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299878190	INDMAFNVDWEOFL-UOAKPFHASA-N	533.669	3.454	0	1	KGAF	
Cc1nn(-c2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c(C)c1Br	587282969	RPIBAKNYANVSMT-XPFLTLNHSA-N	709.546	3.376	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cnc(-c4cccc5ccccc45)nc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587301484	HRVZFRQPYLWYLG-YRQNYXDJSA-N	650.640	3.247	0	1	KGAF	
COc1cc2c(cc1OC)[C@@H]1C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H](CC(C)C)CN1CC2	587305625	YQVODYWQZBJVEZ-LHVNYKBVSA-N	733.811	3.317	0	1	KGAF	
CCCCCOc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587308402	NNVCQPCZHCEDBQ-CUOCVEGISA-N	638.666	3.215	0	1	KGAF	
CCN(CC)c1ccc(-c2nn(-c3ncccc3S(=O)(=O)N3CCOCC3)c(=O)c3ccccc23)c(O)c1	587671163	SVAVKZVRHUCNNF-UHFFFAOYSA-N	535.626	3.020	0	1	KGAF	
O=C(Nc1ccc(Br)cc1)N1CCN(c2nc3c(c(N4CCOCC4)n2)CSCC3)CC1	653715428	BJCLXEARNBOSCI-UHFFFAOYSA-N	519.469	3.219	0	1	KGAF	
CCCCCOc1ccc([C@]2(c3cccc(OC)n3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963203085	KTLISYVGTBEYRT-BOSRLCDASA-N	515.614	3.432	0	1	KGAF	
CCOc1cccc(-c2nnc3n2[C@@H]2CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)C[C@@H]2CC3)n1	1772570329	CSYOXTGFJYLPPR-LBUQITIBSA-N	514.552	3.452	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O	2356408396	DVTUBVYKYQYNDH-DCHIKBMMSA-N	728.884	3.116	0	1	KGAF	
CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](O)(CCN)[C@H](C[C@H](O)C=CC=C[C@H]1CCC[C@@H](OC(=O)C(C)C)C1)OP(=O)(O)O	2356457307	LOAKADZNOAGFPM-SOSKRFDISA-N	599.658	3.230	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@@H]3OC(C)=O	2356479561	VLDOGFDAFSEYTM-VQGBGSGCSA-N	710.729	3.114	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O	2356871074	XXAZBHYOBSBVRO-LNZUDFSWSA-N	712.977	3.382	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12	61945744	WIMCLPXWPPGBKL-UMEGOILYSA-N	509.607	3.087	0	3	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@]5(C)O[C@@H]5C)[C@@]5(C)C[C@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2	299872558	BUVRFGBECZFCRL-KYWUVNNVSA-N	844.904	3.345	0	3	KGAF	in-vitro
CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2	777827	ALMWFKZDKGDOME-SVBPBHIXSA-N	546.668	3.339	0	1	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	788056	SMWFQTXKGUVBLJ-HHHXNRCGSA-N	590.725	3.057	0	1	KGAF	
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(Cc3cnc(=O)[nH]c3)c2)c(I)c1)C(=O)O	26982299	IKHLFBPWFJBIGD-INIZCTEOSA-N	633.180	3.022	0	1	KGAF	
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccccc1	28223587	KPJXUJAKTAQSNR-FQLXRVMXSA-N	564.690	3.458	0	1	KGAF	
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](O)C[C@H]4Cc5nn(CCO)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	28368580	PIRQUSPXLAPSLM-GWJRQROPSA-N	515.695	3.037	0	1	KGAF	
CCCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NC(=O)OC(C)(C)C	42804084	KBSPPLPYKGTQNC-UVEFMEQMSA-N	610.664	3.375	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	43888703	KEEQQEKLEZRLDS-WEIIOBSLSA-N	514.615	3.343	0	1	KGAF	
CC(C)C[C@@](C)(CN(C)S(=O)(=O)c1ccccc1)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C	49711210	VRZGWCIADOAFMA-FNDIJVJJSA-N	730.973	3.038	0	1	KGAF	
CC(C)C[C@@H](/C=C/C(=O)n1cccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)OCc1ccccc1)C(C)C	64485880	FEUNRJMGHZVMPI-SDONMRDCSA-N	639.794	3.320	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCCCN1CCCC1	82084293	VIKHRJFMNOPPHS-DEOSSOPVSA-N	523.659	3.022	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1	82165577	FJQOAGCNWWQWMK-FTJBHMTQSA-N	520.674	3.316	0	1	KGAF	
C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C)CC(C)(C)C	82236606	PVRQBDXJFFSZQK-OPYAIIAOSA-N	507.075	3.402	0	1	KGAF	
CCCCOC(=O)N[C@H]([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@](C)(O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)C(C)(C)C	95610189	LWSXBHZIIRKOGS-GLSDQBJPSA-N	801.927	3.325	0	1	KGAF	
COc1cccc(CN2CC3(CCN(S(C)(=O)=O)CC3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)c1	95796482	VAFFSZLLIFAKOL-DEOSSOPVSA-N	513.660	3.038	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95848257	XAGUIJCYFDBWOM-KYTVRQNUSA-N	595.162	3.161	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1	95901492	SGAJFFANPLXWDT-SFUHPXFESA-N	518.607	3.460	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2	104459224	MAAHGYAPHGYKCV-HKBQPEDESA-N	607.771	3.489	0	1	KGAF	
N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(C(=O)CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1	114710072	CWDMENTVJYQECG-UHFFFAOYSA-N	543.628	3.365	0	1	KGAF	
CC(=O)N[C@H]1CC[C@@H](N(C)c2cc(-c3cnn(CCN4CCOCC4)c3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1	147080639	AQNZAJISYIHHKZ-OGESRWMOSA-N	617.795	3.309	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)C(F)(F)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349345	JPNUBJMDNMABFC-RINSDBHJSA-N	832.950	3.445	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1C[C@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1	150540705	ASJKOUPQWPDSJA-KAROUVGQSA-N	871.053	3.021	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCC1	169320614	CCRXOGOQFWDYFL-NZHWZIQRSA-N	790.012	3.039	0	1	KGAF	
CCCC(=O)[C@@H](C)[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4OC(=O)c4ccc(OC)cc4)[C@@H]3OC(C)=O)[C@@H](O)[C@@]12C	169358890	RRPSBWSRMLRXIK-KYIOMHCCSA-N	844.992	3.244	0	1	KGAF	
CC[C@H](O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F	205877994	OEALQQJYLLGJFL-PKOBYXMFSA-N	527.569	3.402	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)C/C(=C1\C[C@]3(C=C(Br)C(OC)=C(Br)[C@H]3O)ON1)NO2	214463422	MSUQRBGGMAYWIP-CUVJCVNXSA-N	677.966	3.338	0	1	KGAF	
CC(C)(C)c1cc(Br)c(O)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587281651	FPMCPGCZRHHVCJ-PDOHALIKSA-N	673.509	3.403	0	1	KGAF	
C[C@@]1(c2oc3ccccc3c2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288141	ZGNWTIUWTBOVTC-BXVZVJTPSA-N	655.450	3.320	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1ccccc1C=O	587307528	OAHGGLVXEPRIGE-QPBKTWBUSA-N	686.666	3.037	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)cc1	587944574	DTWAOIXMEFQBJR-GSAJKGFXSA-N	834.740	3.365	0	1	KGAF	
COC(=O)Cn1ccc2cc(Nc3ncc4cc(S(=O)(=O)c5ccc(F)cc5F)c(=O)n(C)c4n3)ccc21	653782709	DYPVUNJDCDROGK-UHFFFAOYSA-N	539.520	3.311	0	1	KGAF	
CC(=O)Nc1ccc(Br)cc1[C@]1(C)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961957123	ZNFFQMYBIRXFJV-VWYPKUQYSA-N	607.505	3.363	0	1	KGAF	
Cn1c(=O)nc(O)c2c1nc(Br)n2C[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962703178	HWYWATIUGSEKOG-QMHKHESXSA-N	596.335	3.299	0	1	KGAF	
Cc1cccn2c(=O)c([C@@H]3N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)c(N3CCSCC3)nc12	962978076	RDALLAXNTPCJPI-DNVCBOLYSA-N	506.962	3.176	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12c1ccccc1OC(=O)[C@@H]2CN1C(=O)c2ccccc2C1=O	963144672	LZDXGCHBJZHTSK-YSDGCRRSSA-N	575.599	3.465	0	1	KGAF	
COc1cc2ncnc(Nc3ccc(F)c(Br)c3)c2cc1OCCCN1CCNCCNCCNCC1	1857560411	GDVKMKUWCBUFRS-UHFFFAOYSA-N	576.515	3.137	0	1	KGAF	
Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cnc(N4CCNCC4)cc23)cn1	1857603390	ZEVIDIAVNXOTJB-UHFFFAOYSA-N	512.401	3.147	0	1	KGAF	
CN(C)CCCNC(=O)c1ccc2nc(-c3ccc4nc(CNC(=O)CN5CCN(CC(=O)NCc6nc7ccc(-c8nc9ccc(C(=O)NCCCN(C)C)cc9[nH]8)cc7[nH]6)CC5)[nH]c4c3)[nH]c2c1	1911577633	QGSWQYNCNDLACO-UHFFFAOYSA-N	949.138	3.439	0	1	KGAF	
COc1cc2c(O[C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	2356335520	BKJXLGUSQKIEGG-SDEBYOROSA-N	638.578	3.453	0	1	KGAF	
C[C@@H](CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)NCCS(=O)(=O)O	2356390795	LUBLVJXOGCYWKT-CHICCEDVSA-N	557.794	3.394	0	1	KGAF	
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]6OC[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	2356467138	DWUOJEMDTCMWEH-OGIHDLBHSA-N	750.967	3.377	0	1	KGAF	
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@H](C4(c5ccccc5O)CCCCC4)C(CCCO)=C[C@]32C(=O)O)ccc1O	2356479523	SXTHJILKYISLOL-JRUPIIGESA-N	897.975	3.376	0	1	KGAF	
COC1=C(CO)C(=O)OC1=C1OC2=CC[C@@H]3C[C@@H]4CCC5=CC[C@H](C)C[C@@H]5[C@]4(O)[C@@H]4CCC[C@H]([C@@H]2[C@H]1CO)N34	2356533758	RXFIOAUAVVBJGU-LBPCFPOISA-N	539.669	3.299	0	1	KGAF	
CCC(=O)O[C@@H]1[C@]2(O)[C@H](OC(=O)C(C)C)[C@@]3(C)C[C@@]24O[C@@]2(C)O[C@]15[C@@H]1CC(=O)O[C@H](c6ccoc6)[C@]1(C)[C@H](OC(C)=O)C[C@@]5(O2)[C@@]4(C)[C@H]3CC(=O)OC	2356543489	OGNUDDXQTPMOQQ-INHPFOKRSA-N	744.787	3.436	0	1	KGAF	
CC(C)CCC[C@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@@]21C	2356627480	KLTBPPZMCKDFRK-IBDQKXMYSA-N	612.804	3.008	0	1	KGAF	
CN[C@@H](CCO)[C@@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3C=CN=C3[C@@H]2c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356846341	ONAAARMBYSQBCJ-RIVXRLBHSA-N	797.814	3.032	0	1	KGAF	
COc1ccc(CCN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1OC	4182812	BPVABZLYZCDDQL-NSOVKSMOSA-N	620.747	3.398	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccc(F)cc1F	27182118	SRXHYXCLXLIPKH-IDISGSTGSA-N	542.535	3.245	0	1	KGAF	
CN(C(=O)Cc1ccc(CNS(=O)(=O)Cc2cccs2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1	28467231	ICXBFICRTSSMNH-AZGAKELHSA-N	527.712	3.177	0	1	KGAF	
O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCC2CC2)C1	29221176	PKZJYZRNAZUWID-ZMKXSNQSSA-N	512.610	3.456	0	1	KGAF	
C[C@H]1CC[C@]2(C(=O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2[C@@H]1C	38143857	CLZXUPFAWZANJB-BLMQMTGSSA-N	648.834	3.413	0	1	KGAF	
C[C@@H](NC(=O)C[C@H]1NCCc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	38154903	CFKSTPUYLNWQPP-BMIOMVLPSA-N	551.691	3.336	0	1	KGAF	
CN1C[C@@](C)(NC(=O)Nc2cccc(-c3nnnn3C)c2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O	42834010	OTSUKARJPJAFRM-WQHXYCOISA-N	550.639	3.302	0	1	KGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)CCNC(=O)OCc1ccccc1	82199098	JCCLWQJJVVGUCT-RPWUZVMVSA-N	505.656	3.412	0	1	KGAF	
Cc1ncsc1CCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@H](c1ccccc1)CN2	82209293	MHUZUYMXHHQUPM-FQEVSTJZSA-N	503.584	3.343	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN	82237131	NAMZNEYTFAXQQC-VXQMPNGUSA-N	543.753	3.229	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C	95693866	CQZVRHUHRGDROH-JXXFODFXSA-N	564.652	3.453	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O1	95854471	LTGDTYHJVMKPBL-FAWUNYRSSA-N	534.742	3.324	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	100357198	YMGQSHGKXIETNW-WYNJNVBPSA-N	625.810	3.174	0	1	KGAF	
COc1ccc(CNS(=O)(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2c(O)c4cccnc4n(CCC(C)C)c2=O)N3)cc1	101149951	ODGIDYPLDCUVLP-UHFFFAOYSA-N	626.717	3.164	0	1	KGAF	
NC(=O)[C@@]12CC3C[C@@H](C1)[C@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2	101676364	AKWMGLFHWVBCBK-QKDGXSAOSA-N	619.792	3.044	0	1	KGAF	
CC[C@H](C(=O)NS(C)(=O)=O)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=S	103229842	OWMICLFFIIFKIW-AAWPKVBNSA-N	502.401	3.165	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2	104339058	NCGONILAFIGUQZ-LPPUWEFUSA-N	598.766	3.231	0	1	KGAF	
Cn1c(OC2CCN(c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)CC2)nc(-c2ccncn2)cc1=O	149418394	SSZFOXFDJYYDCO-UHFFFAOYSA-N	547.660	3.342	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	165667483	WTZSNXJTILQGJJ-JIZBBPSKSA-N	730.973	3.134	0	1	KGAF	
O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@H]1C(=O)N(CCN1CCCCC1)[C@@H]3C(=O)NC1CCCCC1	169302970	XBNKEGBHBSCOGY-YYGRYSEYSA-N	541.092	3.364	0	1	KGAF	
NC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]3CC[C@@H]1C3)C1CCCCC1)C2(Cl)Cl	169363581	GJIHPKAZFQTPQC-MXNLBPGFSA-N	625.594	3.210	0	1	KGAF	
NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1	169701569	SAJAWNZBKHGJOW-WUFINQPMSA-N	567.646	3.239	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@H]1C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)N[C@H](C(=O)OCc4ccccc4)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	253638536	LTIJPATVQGKHFO-RNGSKRMESA-N	927.013	3.412	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299875659	DGRYZLSKOPDNRY-YXZVHERUSA-N	535.641	3.030	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2	299878013	IFGFKWRDAQDDPB-FDJWOJMMSA-N	520.674	3.425	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cccc(C(F)(F)F)c2)(C2CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287712	AMMLZQNMVJBTGQ-JUFZNOTOSA-N	630.568	3.220	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccc2c(c1)CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295164	KCZCETZEYMWSJO-IUTKVMRXSA-N	663.676	3.085	0	1	KGAF	
CCOc1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)cc1	587315572	MWNAAQYONQMKHV-HJSWHDQHSA-N	632.618	3.296	0	1	KGAF	
CC(C)Sc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587315933	UIQBXAOHMBVYMZ-JQEKMVKZSA-N	610.681	3.312	0	1	KGAF	
CC(=O)N(c1nc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cs1)c1c(C)cccc1C	587317752	DLFLXWUHDGJRRV-GTWXUQJJSA-N	690.727	3.395	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2csc(-c4cccc(Cl)c4)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317877	FBOLXQRJLHNXAW-QULIRHMPSA-N	640.066	3.414	0	1	KGAF	
COc1ccc([C@]2(c3c(N)sc4c3CCCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587320574	QAVINGBSKRSWPA-JXTYPQKBSA-N	703.766	3.371	0	1	KGAF	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587355432	DKQCXQOEXCHNQZ-MRQBZUEQSA-N	644.604	3.304	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@H]2[C@H]1Oc1ccc(O)n1-c1cnc2cc(Br)ccc2c1	587940180	NHKPZCNVJQXERE-DTTQMBTESA-N	616.325	3.076	0	1	KGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)[C@H](OC(=O)C(C)C)[C@@]34O[C@@]2(O)[C@]1(C)[C@@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]41	621430856	BMOKIURQDMYBJC-FVXBRIARSA-N	632.703	3.227	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12C(=O)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1	961783300	MERZJLGGHUTEIX-SLNFWMJGSA-N	621.646	3.001	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)CC(=O)c1ccc(F)cc1	961948102	GFHFLGALADRSJO-BRWNIOCJSA-N	531.584	3.006	0	1	KGAF	
CCC[C@H](C)[C@]1(c2ncco2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	962041881	GLWLMBRHLWJYPN-LZEOCMMUSA-N	518.614	3.046	0	1	KGAF	
CCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@]12N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12	962766776	PBXPYTKYMUFUKE-YZUZCNPQSA-N	524.561	3.110	0	1	KGAF	
CNC(=O)COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)cc1OC	963066047	GGOWMOIUQFVTPU-IZVMNLJQSA-N	553.612	3.388	0	1	KGAF	
O=S(=O)(NCCCCN1CCN(CCCCNS(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1	1772587397	CKPCDBKMMNEHLK-UHFFFAOYSA-N	577.600	3.428	0	1	KGAF	
CCC[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H]([C@@H](C)CC)C(=O)N1C	1772603528	RUNHUQPXJOCWIE-HTZSSYRZSA-N	550.744	3.487	0	1	KGAF	
Cc1ccc(NCCCC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)nc1	1772612428	BIWLMYQUTFMBFS-UIOOFZCWSA-N	593.706	3.186	0	1	KGAF	
O=c1ccc2cc(S(=O)(=O)Nc3ccon3)ccc2n1-c1cc(F)c(Br)cc1O[C@@H]1CCNC1	1772652015	WXZGGAZNDMHKCD-CQSZACIVSA-N	549.378	3.422	0	1	KGAF	
O=C(NCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1)c1ccc(CNc2ncccn2)cc1	1857646741	GOHYASZBVVKTBG-UHFFFAOYSA-N	529.622	3.432	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c([C@H](CCO)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCc1ccc(=N)[nH]c1	2356297753	XZZHKPNOMMHTQP-DWAGOCEXSA-N	630.698	3.325	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]3(C)[C@H]3CC[C@]4(C)C(=CC[C@@H]4[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	2356391098	JUMRSGDJJITQFW-QKKUZMNKSA-N	738.956	3.408	0	1	KGAF	
COc1c(O)cc2c(OC(=O)CO)c1C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@@H](OC(=N)O)[C@H](OC)C=CC=C(C)C(=O)N2	2356395916	XGKOWRWJWKRQHX-BDHJOWMXSA-N	620.696	3.173	0	1	KGAF	
C[C@@H]1CC[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@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	2356533401	CRXRQFFODZQTFZ-XZJGADPASA-N	764.994	3.200	0	1	KGAF	
COC(=O)C1=C2[C@]3([C@H]4C[C@H]5[C@@H](CC[C@H](C)N53)[C@]2(O)C4)[C@@H]2CCC[C@H](OC)[C@H]2[C@H]1C(=O)Oc1ccccc1	2356681675	BRYWWWMAZRWRKK-YGTDXZQZSA-N	507.627	3.499	0	1	KGAF	
CC(C)=C[C@H]1C[C@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CC[C@]3(C)[C@@H]2[C@@H](C[C@@H]2[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4[C@H](O)C[C@@]23C)O1	2356683271	NUMKZMRCFMHDGU-UOJZCZDYSA-N	636.867	3.312	0	1	KGAF	
CCCCC[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)[C@H](C)CC	2356703976	CRIAYTZRPXXKCY-FZLVWWOISA-N	534.606	3.090	0	1	KGAF	
O=C1C=CCCCCC[C@H]2O[C@@]3(CCCCC[C@H]([C@@H](O)CCCCCCCOC[C@H](COS(=O)(=O)O)NS(=O)(=O)O)OC(=O)CN1)CCC[C@H]2O3	2356789352	DDUMYNUPRYOLIY-ZXDNDPCVSA-N	770.961	3.448	0	1	KGAF	
CCOC(=O)C1=C2C=C[C@@H]3C(=C2c2c(cc4c(c2OC)C[C@H](C(C)(C)O)O4)O1)CCC(=O)[C@@H]3c1ccc2c(c1)=CCN=2	2356873385	ZEMNLQQPUDHSRU-OYZWHMGFSA-N	567.638	3.479	0	1	KGAF	
CN(CCO)c1cccc2c1S(=O)(=O)N(Cc1cn(Cc3cccc(F)c3)nn1)Cc1ccccc1O2	96019520	WBORXSKMOHCCGF-UHFFFAOYSA-N	523.590	3.391	0	3	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)N2	777503	NIXKVWLXFXGEHH-CHJDUVSTSA-N	586.689	3.136	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O	786639	FVAAPBFICNAUPP-UIOOFZCWSA-N	520.674	3.254	0	1	KGAF	
CC(=O)Nc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	16042662	UIZBDNLQEIRAGG-OTNCWRBYSA-N	513.598	3.185	0	1	KGAF	biogenic
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccccn3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)CO[C@H]2C=CC=C[C@H]21	26574756	UVWSSLNWVLOXPY-PXXYZZBTSA-N	723.793	3.103	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	26716872	PZKURPFOPFCGSW-PRCOIIFLSA-N	612.699	3.064	0	1	KGAF	
COc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1	27712421	RXOAYEHOAAHUMM-UGKGYDQZSA-N	515.415	3.357	0	1	KGAF	
O=S(=O)(/C=C/c1cccc(Br)n1)CS(=O)(=O)/C=C/c1cccc(Br)n1	28639601	LQNMNWMBIHBRGX-FIFLTTCUSA-N	508.213	3.430	0	1	KGAF	
CC(C)(C)NC(=O)c1ccccc1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	28770694	RHADMHOBZRGRTJ-DTXPUJKBSA-N	609.727	3.068	0	1	KGAF	
CC(C)C[C@H](N[C@H](CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	29339102	FYUUFFFGPVCJOK-ITGKQZKFSA-N	660.768	3.300	0	1	KGAF	
CCOC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H](C)CC	36295321	CLNVJQAYQULTSY-GVMRPCBKSA-N	529.719	3.302	0	1	KGAF	
O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)Cc3ccc(Cl)cc3)CC2)C(=O)N1	72108213	RKVSAYKAVLLLNQ-UHFFFAOYSA-N	547.011	3.471	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95754593	JQTAMOVETDCWGS-TWUWCHPWSA-N	589.649	3.376	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1	95771595	DQXOTYCHMPVTOU-ASHZAFPQSA-N	569.680	3.307	0	1	KGAF	
Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21	95886051	XDAOMJCUEDECLD-ZVBOOHQUSA-N	556.725	3.164	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C	96910332	QKPXPZYQPBWDHS-LSMDWJNFSA-N	534.701	3.368	0	1	KGAF	
CN(C)CCOCCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	104964627	MBOMZTPJNPMSOZ-DEOSSOPVSA-N	610.664	3.387	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(C[C@H]4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CC)c1=O	148709491	VBQOMSKGKLSHFB-OAHLLOKOSA-N	529.523	3.252	0	1	KGAF	
CC(C)N(CC(=O)N(Cc1ccccc1)CC(O)CN(Cc1ccccc1)C(=O)CN(C(=O)CN(C(=O)CCC(=O)O)C(C)C)C(C)C)C(=O)CN(C(=O)CCC(=O)O)C(C)C	150541123	VYYYVSVSPOEMBY-UHFFFAOYSA-N	867.054	3.083	0	1	KGAF	
Cc1cc(N2CCN(Cc3ccccc3)[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1	169355051	DVUZLCFDNOGYKM-DEOSSOPVSA-N	525.613	3.097	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1	169697470	MCDKKKIUEGNSPK-AJQTZOPKSA-N	646.858	3.363	0	1	KGAF	
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1C1CCOCC1)CC2	169702257	JRWVBEGAYQEJES-UHFFFAOYSA-N	531.661	3.446	0	1	KGAF	
CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(CO)CC[C@]21CO	255214773	HFHHGAGIYCPWEJ-CBFMSKQISA-N	650.850	3.003	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	255250186	NZGKXMFXAUOPFU-VZFYPAJYSA-N	778.977	3.436	0	1	KGAF	
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	255273159	VKJLHZZPVLQJKG-GQNHMOJLSA-N	506.724	3.026	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	257557262	UQWJOPVYLXZYCS-UQJOKERISA-N	664.833	3.093	0	1	KGAF	endogenous,in-man
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	299874110	AVMSFJJWGCSKLS-PKXQUSJVSA-N	660.834	3.239	0	1	KGAF	
Cc1ccccc1Nc1nc2cc(C(=O)NC[C@H]3CC[C@H](C(N)=O)CC3)ccc2n1CCN1CCOCC1	299887288	YOTGXRRLVRSNEX-HZCBDIJESA-N	518.662	3.442	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C)cc(F)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129674	YTZRHKCTVFQZII-SYKYGTKKSA-N	869.830	3.153	0	1	KGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)OCc1ccccc1	587227068	YHZXKDMAOPVTCE-MPQUPPDSSA-N	731.854	3.194	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCc4cc(Cl)cc(Cl)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289159	CPHMDDIERVAXLD-YXJWJIDTSA-N	617.434	3.044	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccccc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294511	GOCJKYCQTFBEAZ-FRAUWOFPSA-N	651.665	3.158	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(-c4ccco4)oc4ccc(O)cc24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317359	VETFTCRFDAKXCL-GZFCLSPJSA-N	644.585	3.349	0	1	KGAF	
NNc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)C2)cc1	587657930	GMLSIMWDOMUYTG-KRWDZBQOSA-N	539.564	3.368	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)C2(CCCC2)NC(=O)[C@H](CC(C)C)NCCOc2ccccc2/C=C\CNC1=O	1772602171	KWYCJKRVGBHBOZ-BPKVUGTOSA-N	512.695	3.173	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCN(S(C)(=O)=O)CC2	1772647709	GQYKSKANNOJUJD-PPHZAIPVSA-N	659.603	3.423	0	1	KGAF	
COCCN=c1ncc([C@H](C)Oc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c[nH]1	1857584600	QOKLBERMSPOEIS-XAXWUXFESA-N	509.382	3.231	0	1	KGAF	
CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N(C)S(=O)(=O)C(C)C)cn23)CC1	1857653260	JLPFAYHFENNCEO-UHFFFAOYSA-N	504.056	3.493	0	1	KGAF	
CO[C@H]1O[C@H](CNC(=O)c2ccccc2I)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](OC)[C@H]1OC	2178317171	ZHHRABZYWQSGDN-RYLYGBIRSA-N	581.403	3.048	0	1	KGAF	
O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccc(C(F)(F)F)cc1	2356285992	FVPAVIWPFOMMFD-VILWBRSESA-N	514.592	3.427	0	1	KGAF	
CC(=C[C@H]1[C@H]2[C@@H](C)[C@@H](O)C[C@@H](O)[C@@]2(C)C=C[C@H]1C(C)=CC[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C(=O)O	2356327449	AKDLLCSTRRAVPQ-ZHSZYPEFSA-N	552.749	3.056	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H](COC(=O)CCC(=O)[C@H](OC(C)=O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O2)[C@@H]1OC(=O)C=Cc1ccccc1	2356657229	ZGJXOLWJZBARNR-DHIZDRGTSA-N	818.910	3.401	0	1	KGAF	
CC(=O)O[C@H]1CC[C@@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H]2OC(=O)c2cccnc2)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@]13C	2356688615	GTTSSNILRZPHSK-SSQVUITOSA-N	595.645	3.425	0	1	KGAF	
O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@H](O)[C@](CO)(CC=Cc1ccccc1)O3	2356691363	HNNFSWQRCZRTCX-BOSLPAGOSA-N	518.518	3.122	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)O	2356759666	LMOADMWPBSXHHB-RCXQSTFTSA-N	689.939	3.365	0	1	KGAF	
CCN(CC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	253621045	UIMNSFHMDZUYPC-SUWSLWCISA-N	573.532	3.329	0	3	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2	758316	BQFRTDOWSMVZAY-IGKIAQTJSA-N	537.657	3.449	0	1	KGAF	
CCOC(=O)C[C@H](SC(=O)c1ccccc1)C(=O)NCCNC(=O)[C@@H](CC(=O)OCC)SC(=O)c1ccccc1	25988956	OJYYQSCFGDOVGH-SZPZYZBQSA-N	588.704	3.010	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2c(F)cccc2F)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	26666755	SGZKFBCCMDSJAH-ZBCLOIOMSA-N	649.783	3.145	0	1	KGAF	
CC(C)S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)C1	27413536	NZILHJXIEFUDNZ-ZKBLBJRCSA-N	619.829	3.162	0	1	KGAF	
COc1ccc(CN[C@@H](C(=O)N[C@@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc2ccccc2)C(C)(C)C)cc1	27555644	YMXUTVFFISQPQW-XNAPGCTGSA-N	736.910	3.151	0	1	KGAF	
CCOC(=O)[C@H](C)OC(=O)C1(C(=O)O[C@@H](C)C(=O)OCC)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1	29564832	CJSNUAXCJPOSFZ-XQQXVUDOSA-N	622.067	3.051	0	1	KGAF	
O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(CCN2CCCCC2)C(=O)[C@H]13	38147214	XBNKEGBHBSCOGY-YVXTWPRQSA-N	541.092	3.364	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NC(=O)OC(C)(C)C	42804089	KBSPPLPYKGTQNC-LVANHBEFSA-N	610.664	3.375	0	1	KGAF	
COc1c(Cl)ccc2c(=O)c3c(O)c4c5c(c3oc12)OCO[C@@H]5C[C@@H]1C(=O)c2cc(C)[nH]c(=O)c2C(=O)[C@@]41O	42856316	HSVRTPZWHMWONP-RVKZMAQPSA-N	551.891	3.005	0	1	KGAF	biogenic
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C)cc2)N1c1nc(CCCN)nc(CCCN)n1	49808141	FORNHFHOFANIMF-KCWPFWIISA-N	513.646	3.138	0	1	KGAF	
COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)N(CC(C)C)CC(C)C)cc(OC)c1OC	82144953	UMVCKMOKLIRDEB-UHFFFAOYSA-N	501.628	3.472	0	1	KGAF	
CC(F)(F)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1	84669505	QBRKIXCNLLQOPH-WNYOCNMUSA-N	521.399	3.389	0	1	KGAF	in-vitro
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H](C)[C@H](OC)CN(C)C3=O)cc1	95692074	PFWSECJJNHUURC-XMERXJNXSA-N	576.716	3.420	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	95753607	DRBRVKGUSIXHOZ-KKPNIWNPSA-N	539.739	3.195	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cn(C)cn2)CC1	95867808	WDKRTTJBBIHHEL-HSZRJFAPSA-N	582.658	3.353	0	1	KGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCC4CC4)O[C@@H]2CO3)c1	95889006	ONYJIVQRGUCJNV-UMXIMWEHSA-N	507.587	3.244	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104330440	VPRVAEPWZRDGOU-MLKSZZLFSA-N	550.700	3.431	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)C(=O)c1ccccc1	104564180	DTGQSDVZMFEONW-UPRLRBBYSA-N	535.685	3.045	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCOCCN(C)C	104944819	UPPXOUWOKJPPLO-LJQANCHMSA-N	614.565	3.426	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NC[C@H]5CC[C@@H](N)CC5)CC4)CCC3)CC2)cc1	150590069	OAIOSQMKFBSMMD-ATUOXJHLSA-N	712.897	3.028	0	1	KGAF	
CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	169713114	LCDLQXVYSDOBGF-MLZSXWJDSA-N	599.773	3.018	0	1	KGAF	
CN1CCN(CCNC(=O)c2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)CC1	203004728	SQSMNGGCNPKBTD-UHFFFAOYSA-N	542.648	3.065	0	1	KGAF	
O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)[C@H]1CCNC1	203534121	MXMLKJFYAMZBBW-RWTJRTBCSA-N	562.056	3.252	0	1	KGAF	
C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)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]21	253699139	SUWXCVINJBVOAI-UGAYQACZSA-N	618.808	3.042	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC(=O)C(=CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O	255259988	PUKRXQDEPWUWRC-JUKVTPNOSA-N	792.916	3.213	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(C)=O)[C@]3(C)[C@H](C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	255260969	QJCQLSCHXQYDCB-BVHIWXIHSA-N	955.145	3.119	0	1	KGAF	
CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC)[C@H](O)[C@H]3O)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	299807767	YDPZWNKTZNATQR-FSCAJEOUSA-N	808.019	3.444	0	1	KGAF	
COc1ccc2c(COc3nc4c([nH]c(=O)n4CCCN4CCOCC4)c4ncccc34)ccnc2c1	299822256	NOIDGZWTBMFJOE-UHFFFAOYSA-N	500.559	3.131	0	1	KGAF	
Cc1nc(C(=O)N[C@@H](CCCNC2=NCCCN2)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc2ccsc2)C(N)=O)CC(C)C)nn1-c1cc(Cl)cc(Cl)c1	299863030	KKHQWMNBMNVCPP-MYKRZTLLSA-N	761.781	3.238	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCSC)C(=O)N2	299875989	DWLHALBLKGTDBF-NKKJXINNSA-N	592.803	3.499	0	1	KGAF	
COc1ccc(COc2ccc(Cn3cnc4cc(-n5cc(C(C)(C)N)nn5)cnc43)cc2OC)cn1	473215512	VCLCQJKIOXPDMP-UHFFFAOYSA-N	500.563	3.245	0	1	KGAF	
COC(=O)c1cc(Br)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)nc2c1	586933215	NOTZJSRDENHJMJ-IBGZPJMESA-N	537.436	3.424	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(Cl)c(Br)cnc4[nH]3)cccc12	586933978	AHHADANKFUEYEM-AWEZNQCLSA-N	551.854	3.488	0	1	KGAF	
Cn1nc(C(F)(F)F)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1Oc1ccccc1	587290391	VBRKNLRZFWASDZ-GKRNSYQQSA-N	686.592	3.182	0	1	KGAF	
CC[C@@]1(c2ccc(Br)cc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292540	YWJYTTNLZQTPMQ-CTQXOZRDSA-N	647.446	3.103	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccc(Cl)nc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292706	YCIVPJVMWKXVGB-MQAPEZQVSA-N	673.071	3.033	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(C(F)(F)F)cc2I)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292926	ILTBIKSVFPJPOW-RNPBDUJBSA-N	716.399	3.261	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2cccc4cnccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300519	ASRDXHXZRJILFA-HLFLDCRVSA-N	649.652	3.388	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC2(CC1)CCC1(CC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587302001	LNLNGNNQLNIOAH-YCOJUSATSA-N	683.751	3.226	0	1	KGAF	
COc1cccc(-c2cccc(-n3c(O)ccc3O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@@H]4O[C@H]3n3cnc4c(N)ncnc43)c2)c1	587937388	KZZLKUIVPWNREB-JSBUOXABSA-N	592.505	3.441	0	1	KGAF	
O=C(O)[C@H]1Cc2cccnc2[C@@]2(C(=O)N(CN3CCN(CCO)CC3)c3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21	962574727	VOXJXILXPFBSQN-XLWWBGEVSA-N	659.743	3.500	0	1	KGAF	
COc1cc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	962663893	JWMSQIVZWGKABO-WTJLMTLWSA-N	533.625	3.446	0	1	KGAF	
CC(C)[C@@H]1NC(=O)CCCC=Cc2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O	1857747400	BQEAOERYMQZQTN-RDAWCDNWSA-N	549.672	3.177	0	1	KGAF	
CN1C(=N)N(C)[C@]2(C1=O)c1[nH]c3cc(Br)ccc3c1C[C@@]1(NC(=N)NC1=O)[C@@H]2c1c[nH]c2cc(Br)ccc12	2356642639	OYDHIJZSLWXELA-YZYNAAERSA-N	638.324	3.441	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]21	2356715917	WNFWWKQIJLMBCL-FQPQPBHFSA-N	631.818	3.370	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](C(C)C)[C@@H]2[C@@H]3O[C@@H](C=C(C)[C@H](OC(C)=O)CC[C@]3(C)OC(C)=O)[C@H]2[C@@](C)(OC(C)=O)[C@@H]1OC(C)=O	2356796070	MTQIDJINZJLRHW-CVZBIGIWSA-N	580.671	3.451	0	1	KGAF	
CC[C@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC)[C@H](C)CC	2356838196	LRDMBHLLXOBYEQ-PEWFMUOLSA-N	622.807	3.381	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	788182	ASISRZAPHCYJOO-GDLZYMKVSA-N	580.701	3.184	0	1	KGAF	
CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2cc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])ccc21	1662667	JNWRCFBPRVBLCL-FQEVSTJZSA-N	528.953	3.004	0	1	KGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCN1CCOCC1	4152418	YFRUHZMCMZPQEJ-ISKFKSNPSA-N	532.435	3.397	0	1	KGAF	
COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(F)cccc3C(F)(F)F)cc2)C(=O)O)nc(OC)n1	13442589	UFPHSDSUWFUDFC-HNNXBMFYSA-N	509.416	3.407	0	1	KGAF	
O=C(O)C[C@H](NC(=O)CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cnc2ccccc2c1	27641598	LEEJTINVSSJMDG-DVECYGJZSA-N	501.587	3.101	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCC(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(C)(=O)=O)CC2)cc1	28714179	LNKQNUGNTTXGKR-UHFFFAOYSA-N	514.673	3.047	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C(=O)O)cc1	28978669	VWDASDWMYRCPOB-KYJUHHDHSA-N	590.746	3.282	0	1	KGAF	
CCN1CCC[C@](O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5cnc6c(c5)CCC6)c4n3)c2)C1	44351031	MOUZVKTYPISKNR-SSEXGKCCSA-N	555.639	3.003	0	1	KGAF	
COc1cccc(CNC(=O)N[C@H]2CCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1	45194072	DNUXCMSJSBRGFX-SFHVURJKSA-N	508.579	3.333	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccccn4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	95543987	YADKLKDCPTZSMP-GJZHXCCNSA-N	777.013	3.065	0	1	KGAF	
CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2[nH]c(CN3CCC(C(C)(C)O)CC3)nc2n1	95556281	WEZQILVZKONHBW-UHFFFAOYSA-N	504.639	3.074	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	95610990	FCMGXYOFDLQWFD-QAVDDRTBSA-N	811.881	3.165	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95849269	ZHPBAFDTCKOJCY-UMEGOILYSA-N	571.721	3.470	0	1	KGAF	
COc1cc(CN2CC3(CN(C(=O)NC(C)C)C3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1	95867442	UUEBGZRXCPGCCF-VWLOTQADSA-N	522.646	3.425	0	1	KGAF	
O=S(=O)(c1ccc2nc3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)[nH]cnc-3c2c1)N1CCCC1	100777188	LKJBDWAXWZHOCI-UHFFFAOYSA-N	526.613	3.490	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CNC(=O)OCc2ccccc2)C1	104594358	LQPUUQVJZGUEQC-OZNIXHKMSA-N	578.710	3.134	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104619611	YHVJBCBBRIMJIM-RRPNLBNLSA-N	605.688	3.296	0	1	KGAF	
COc1cc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(S(C)(=O)=O)cc2)CC3)c([N+](=O)[O-])cc1OC	149656000	POLYDBKIAZAGND-UHFFFAOYSA-N	591.602	3.318	0	1	KGAF	
CO[C@H]1[C@@H]([C@H](CC(N)=O)N(C(=O)Nc2ccc(C)cc2)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)O[C@@H]2OC(C)(C)O[C@H]12	150613903	BFCMWRQVIUKPDB-XURMOOFFSA-N	641.718	3.384	0	1	KGAF	
Cc1c([C@@H](O)CNC2([C@@H]3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C3)CCC2)ccc2c1COC2=O	205634580	MTJHXZSAFKGIMW-VHEIIQRDSA-N	520.626	3.245	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCNc5ccncc5)CC4)CCC3)CC2)cc1	253930173	XAVAJFLRUXDIAA-RNPORBBMSA-N	706.849	3.225	0	1	KGAF	
C[C@@H]([C@H]1CCCCCN1C)[C@H]1C[C@@H](O)[C@H]2[C@H]3CC=C4C[C@H](O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	255274851	WCAHATSIQRKZEP-SNIQZKNASA-N	591.830	3.232	0	1	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@H](Nc2ncnc3c2ncn3C)[C@@H](O)[C@H]1O	299815106	BYVJEJAJTFHTPY-DTWOCCOTSA-N	589.782	3.180	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cnc(Cl)[nH]c-4n3)c2)cc1	586951827	AYYUJQFYUMGNDI-CMDGGOBGSA-N	570.031	3.256	0	1	KGAF	
COc1ccc(Cc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	586957276	VJFXUBZBNYSIEL-UHFFFAOYSA-N	632.787	3.225	0	1	KGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(C(=O)Nc5ccc(CCN6CCN(C)CC6)cc5)ccc4[nH]3)cc2)CC1	586957344	ZDVATVLHEZEJPM-UHFFFAOYSA-N	629.787	3.125	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccccc4)cc2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290747	MPBBJAUUTQLLIR-CUOCVEGISA-N	616.594	3.443	0	1	KGAF	
CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC1CCCC1	587311672	UXSFWYRMEBHTSL-XJSBJYOESA-N	650.677	3.357	0	1	KGAF	
C[C@@]1(CN2C(=O)c3c(sc4c3CCCC4)N/C2=C/Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587319225	LVAWMIUBQXLAGT-GRULGPKYSA-N	727.188	3.201	0	1	KGAF	
CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N	587329004	BRNLXDQDRSADKX-BSYIANFGSA-N	562.573	3.061	0	1	KGAF	
COc1cc2c3c(c1)O[C@H]([C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H](C2)C3=O	587429562	PUOLBFZDCKUWQF-OPHJYBJGSA-N	644.814	3.030	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1	587759029	ZXFZKLMNFKLYOF-UZTOHYMASA-N	611.505	3.483	0	1	KGAF	
C=C(C(=O)O)c1cc(O)n(-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)c1O	587946899	YSTYEQRQEJEINX-UHFFFAOYSA-N	574.529	3.160	0	1	KGAF	
CCCOc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O	653813159	IVOVVNBGRKUBOC-HBMTYJCASA-N	524.522	3.446	0	1	KGAF	
COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)CCOC3)cc1NS(C)(=O)=O	1857565149	CEZPDVYYTANHKN-UHFFFAOYSA-N	519.664	3.063	0	1	KGAF	
CN(CCCN=c1[nH]c(Nc2ccc(OCCOCCOCCOCCOCCOCCNc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)cc2)ncc1Br)C(=O)C1CCC1	1857608798	KBWJIKISWARIEZ-PSXMRANNSA-N	953.889	3.440	0	1	KGAF	
COC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC3CC(F)(F)C3)CC2)cc1	1857763164	CIVXOTLVLIUCHC-UHFFFAOYSA-N	529.584	3.248	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@@H](CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC	2356322484	JQZROALRFSYDGZ-IECPCILOSA-N	696.746	3.098	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O	2356323105	IFGOPJQBSCYFNZ-ZTYOSLNVSA-N	768.960	3.125	0	1	KGAF	
CC(=O)OC(C)(C)[C@@H]1CC[C@@H]2[C@@H]3O[C@]4([C@H](C)C=C5C=C(C)C(=O)O5)OC(=O)C[C@]4(C)[C@@H]3C[C@@]2(O)CC1=O	2356539991	IQTICRCDMUVTLN-LFUCXPHOSA-N	516.587	3.136	0	1	KGAF	
COc1ccc(C[C@@H]2NC(=O)[C@]34OC(=O)OC=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]3[C@@H](O)C(C)=C(C)[C@H]24)cc1	2356688279	UKXQRSOMKIGRCJ-DGSPKLFSSA-N	525.598	3.001	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@H]1[C@H](C)C=C[C@@H](C)C(C)C	2356825762	HFUCIIVEICGGNB-RTWQLJPTSA-N	522.723	3.060	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95602026	NMFHWISFZINRTB-GGUMNFRJSA-N	567.108	3.411	0	3	KGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(Br)ccc2F)C1	4044789	OQQVSCREPFUBES-LXBDKUERSA-N	517.399	3.483	0	1	KGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NC2CCN(Cc4ccccc4)CC2)C(=O)[C@]31C	15956203	ZWCCRPJSIQVJAC-QTEAWJPNSA-N	529.641	3.381	0	1	KGAF	biogenic
C[C@](Cc1ccccc1)(NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	27091959	CGJWVBCGBAONJB-SAGWHXFDSA-N	519.642	3.194	0	1	KGAF	
Cc1cc(C(N)=O)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12	27192559	AYWGHSNBZDBKLH-KWAWSFQUSA-N	645.753	3.359	0	1	KGAF	
CC[C@H](C(=O)N[C@H](CC(=O)O)C(=O)CN1CCCCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28107352	XICFXUPHXZNGBI-JWQCQUIFSA-N	546.624	3.219	0	1	KGAF	
CC[C@@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)OC)c1	28895250	XAXIRVCTHOAVME-AZUAARDMSA-N	501.967	3.113	0	1	KGAF	
O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)CN1)[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1	29129612	OECJCYNBTSNVFN-XVLIYFGKSA-N	581.635	3.488	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O	29391938	VRDRRVVEIOUTHL-HXAJWNEWSA-N	574.634	3.250	0	1	KGAF	
C[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29554972	BAJZSMOBTNDNNM-FNZWTVRRSA-N	540.620	3.030	0	1	KGAF	
COc1cccc(S(=O)(=O)N(CC2CC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)n2)c1	34786432	KPJMFYHMIKOODN-RRPNLBNLSA-N	523.655	3.202	0	1	KGAF	
CN1C(=O)[C@@H](Cc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)CCC(=O)O)ccc21	40394909	ZTYWJMWXLRUXNE-XMMPIXPASA-N	500.555	3.335	0	1	KGAF	
CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc2)CC1	49072996	PGPIOPGNNVNHMM-UHFFFAOYSA-N	508.666	3.290	0	1	KGAF	
CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(C(=O)CN)CC5)c4)cnn3c2N)cc1	49777218	MDBPVHFMWKYINB-UHFFFAOYSA-N	542.644	3.457	0	1	KGAF	
O=C(CNC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1F	49781307	OUPKFXWONMZSJI-LJBFYDJOSA-N	574.628	3.129	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H]1CCC[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O	66077632	VDAXJVDOQRUPPG-QYAHMDMXSA-N	516.686	3.285	0	1	KGAF	
CCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O	66251995	RBBGLPDCTUNPIZ-UHFFFAOYSA-N	543.049	3.044	0	1	KGAF	
CCn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCCOC)cc(OCCOC)c2)C2CC2)cc1=O	72175035	AXBFXWNMQYOMAF-IZLXSDGUSA-N	525.690	3.357	0	1	KGAF	
O=C(Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1)c1cccc(Cl)c1	72178671	PJMCVLJUMFSUMC-SANMLTNESA-N	551.941	3.397	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)NCC(=O)N1CCN(c2ccc(O)cc2)CC1	72178810	YCOFMDNPRKCPSN-FDOOREIASA-N	645.665	3.053	0	1	KGAF	
CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	82182026	PUJKBNOTWKVZPS-VWLOTQADSA-N	537.661	3.081	0	1	KGAF	
COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCN(C)CC1)CC2	84727726	HZNGMZVVNFDRTL-PDULFCFVSA-N	552.123	3.465	0	1	KGAF	
CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C	86003496	KNWLTQIEQCDNSD-DHTHWDMLSA-N	534.701	3.379	0	1	KGAF	
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cc(F)cc(Cl)c4)c3)C2)c(=O)[nH]c1=O	95587280	QEKSOIKPWDSAHL-INIZCTEOSA-N	509.943	3.161	0	1	KGAF	
CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@@H]2[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1	95614903	GMZGXCGNUUNWTG-NGPUZLLASA-N	715.837	3.150	0	1	KGAF	
COc1cccc(CN2C[C@@H](C)[C@H](OC)CN(C)C(=O)c3cc(NS(=O)(=O)c4cn(C)cn4)ccc3OC[C@H]2C)c1	95680106	PUGAMMWIMDQFPV-LGVUCKNBSA-N	585.727	3.236	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C	95687137	KLLMHBMLZNELKB-HOOSLVGPSA-N	515.582	3.057	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)Cc1ccncc1	95834078	YWIAOBXWLAMNAT-YPCDYVTLSA-N	538.670	3.235	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95862705	OSRSQIVQCQDSHH-DVHCVUMVSA-N	605.710	3.167	0	1	KGAF	
CCc1nnc(NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)s1	96940435	ITQZBTJLZKDMHU-NBYOPXRUSA-N	664.810	3.328	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCCC[C@H]3N(Cc3ccc(F)cc3)C1=O)N2	100425148	KMSYAEIZBCDWRW-IEBWSBKVSA-N	548.618	3.123	0	1	KGAF	
CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC(F)F)[C@@H](O)[C@H]3O)c2n1	103225623	XZVYANROJBGQCU-ITKFJNTNSA-N	542.559	3.287	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCN(C)C)cs1	104944804	GRJTXJXLCTWJCZ-QHCPKHFHSA-N	628.777	3.230	0	1	KGAF	
CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5CCNC(=O)C5)ccn4)C3)cc2OC)cc1	114495241	ACHUBYDVDMFGKW-UHFFFAOYSA-N	544.652	3.282	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](n2cccc2)[C@H](C)[C@@H](O)[C@]1(C)O	169307954	YILYMIPTRHJLQO-PHNQTDPPSA-N	785.029	3.259	0	1	KGAF	
O=c1[nH]cc(O)n1-c1ccccc1CCCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1	169729145	WNMWCKLZBODAFQ-SANMLTNESA-N	513.635	3.292	0	1	KGAF	
CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	169734975	NOQNPBXNHMZMTC-UGTSZWOVSA-N	808.019	3.444	0	1	KGAF	investigational
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@H](C)[C@@]13OC(C)(C)[C@@H](C[C@H]2OC(=O)c1ccccc1)[C@@H]3OC(C)=O	238735878	PBBYYGCXAHKQFJ-UKECEGMESA-N	574.623	3.164	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	255281741	XRWQBDJPMXRDOQ-QGUJHLLHSA-N	534.690	3.254	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C(C)C)[C@@H]3O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](c3ccccc3)OC(=O)[C@@H]2C)O[C@H](C)[C@@H]1O	299841487	BCKWPVFDVOGCTM-ZVCIJBLUSA-N	812.051	3.319	0	1	KGAF	investigational
CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(Cl)cc1	473133369	YXOGKIQQUJWBKL-UHFFFAOYSA-N	528.038	3.174	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3nc(Br)c[nH]c-3n2)NC(=O)OC(C)(C)C)cc1	586931756	CPWCFCQPCROGRD-HNNXBMFYSA-N	595.524	3.094	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)OCc1ccccc1	587226716	XNHFQAHUOLTJBD-NOCHOARKSA-N	724.840	3.465	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(-c4ccccc4)cnc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289291	DWAXZCUORPTCGZ-PMZIPTTOSA-N	634.037	3.353	0	1	KGAF	
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CC1=C(CCN2CCC(c3noc4cc(F)ccc34)CC2)C(=O)N2CCC[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@@H]2N1	587293016	JLTFZVWCVVNJCO-IXELQHSMSA-N	842.874	3.010	0	1	KGAF	
CCOC(=O)[C@@]1(c2ccc(Oc3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587306115	DSTRKPYUPXDHKL-KVKQEMNNSA-N	686.666	3.147	0	1	KGAF	
COc1cccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1OCc1ccccc1	587307796	POKHUFWFNXBREN-IXZBURLBSA-N	658.656	3.225	0	1	KGAF	
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CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2C12CCN(C1CCC(C)CC1)CC2	961790168	TWVDAEFVDLIHSE-SBEDKOCESA-N	546.712	3.248	0	1	KGAF	
Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1[C@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963206525	PJMCSIHBWMVFDO-BXWFABGCSA-N	504.900	3.423	0	1	KGAF	
CCOC(=O)c1nnn(C[C@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)C(=O)c2c[nH]c3ccccc23)c1C(=O)OCC	963796748	TXDNUGMGHZXUHQ-WJOKGBTCSA-N	603.632	3.313	0	1	KGAF	
CO[C@H](C)CN1C(=O)c2c3c(c(O)c(=O)n2[C@]12CC[C@@H]1C[C@H]12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772612863	DBVDNZRKBVBRKB-PNGYTASISA-N	515.969	3.118	0	1	KGAF	
COC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	1772624552	CVGNITWERSKSCS-MYDMOXBJSA-N	911.180	3.323	0	1	KGAF	
COc1cc(C(N)=O)cc2nc(NC(=O)c3ccccn3)n(CCCNC(=O)OCc3ccccc3)c12	1857569099	NQLBMNVGWZHBCC-UHFFFAOYSA-N	502.531	3.108	0	1	KGAF	
CN(C)CCN1CCN(c2nc3ccc(-c4ccn(C)c(=O)c4)cc3c(=NCc3cccc(Cl)c3)[nH]2)CC1	1857765061	HMMQBABBIJBDQS-UHFFFAOYSA-N	532.092	3.367	0	1	KGAF	
CC(C)(O)C(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(NS(C)(=O)=O)cn23)CC1	1857766028	NUBFDFMELNTETA-UHFFFAOYSA-N	540.473	3.095	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC=C2[C@H]4[C@@](C(=O)OC[C@H]5O[C@H](O)[C@@H](O)[C@H](O)[C@H]5O)(CC[C@H](C)[C@@]4(C)O)CC[C@]23C)C(C)(C)[C@H]1O	2356378892	CBXQOLAGWKNVAH-WIQYPAMSSA-N	692.887	3.005	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC[C@@H]2C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@@H]3C(C)C)OC[C@@H](O)[C@H]1OC(C)=O	2356428363	JJSZVBGQBLAMNL-YQLPPDGCSA-N	686.799	3.241	0	1	KGAF	
CC(C)C(=CCO[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)CC[C@H](C)[C@@H]1C[C@H](O)C2=C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356449848	AJGNSLVGGULVMR-BHTSPBBPSA-N	592.814	3.466	0	1	KGAF	
CC[C@@H](C)CC(=O)O[C@@H]1[C@@H](O[C@]2(OC(=O)CC(C)C)O[C@H](COC(=O)CC(C)C)[C@@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](COC(=O)CCC(C)C)[C@H](O)[C@H]1O	2356505693	LSWRDXAOPNJSSA-JOYAOESSSA-N	776.914	3.327	0	1	KGAF	
C[C@@H]1[C@@H]2OC(C)(C)[C@H](O)[C@]2(O)O[C@@H]2C[C@@]3(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@]3(C)[C@H]12	2356510251	RQTXEZTYXQREQG-PTGSBGKGSA-N	620.824	3.121	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	2356515039	XCHARIIIZLLEBL-RHHVOBHPSA-N	664.833	3.093	0	1	KGAF	
CC(=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@H](O)C[C@@]12C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356553794	MJAUJWRRQODXKO-JJFRMFIZSA-N	638.883	3.297	0	1	KGAF	
CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]1[C@]2(C)CC[C@H](OC(C)=O)[C@@]1(C)COC(C)=O	2356602852	NPFWBFIZSVVMRR-OGJKSLHXSA-N	540.650	3.107	0	1	KGAF	
CC(=CC[C@@H]1CCC[C@]2(CCC[C@@H]2[C@H](C)C=C[C@@H](O)C=C(Cl)CCO)N1)C(=O)NCCS(=O)(=O)O	2356717738	DPTYZUYLNUDZOR-UACGISITSA-N	533.131	3.066	0	1	KGAF	
CC(=CCC[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(=O)C[C@]12C)CO	2356756665	BHGPYRWYIIFMBM-WVYCSCSRSA-N	634.851	3.426	0	1	KGAF	
C[C@@H](N)[C@H](O)CCCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](N)CO	2356798367	PFHITTNNHIJZJM-MXYWBTQXSA-N	662.950	3.351	0	1	KGAF	
CCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H]2C3=CCNC(N)=C3C=C[C@]2(CO)Cc2ccc[nH]2)c1	2356850714	PSQCLCDHZUTLIA-PHTRTZRBSA-N	621.775	3.314	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@]23[C@H](C(=O)O)C=C[C@@H]3C2=C[C](N)NC=C2)c1O	2356870878	DOCFZIIJGZOYNS-ITNZWRMDSA-N	807.962	3.119	0	1	KGAF	
COc1ccc(CCN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCCCN4CCCC4=O)cc32)cc1OC	4173193	WMECSCBNWHSXCU-HHHXNRCGSA-N	592.737	3.483	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C	14943121	CSWRAOHDICNMPU-LLZJGCNPSA-N	555.741	3.365	0	1	KGAF	investigational
CCC[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1	26580281	FFYFBFASQTXZRA-WMXRLGQKSA-N	703.885	3.120	0	1	KGAF	
COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@@]2(CCCN(Cc3n[nH]c(=O)[nH]3)[C@@H]2c2ccccc2)C1	26655539	LSRPAIIWDVLKSE-SEIFXHLTSA-N	556.549	3.381	0	1	KGAF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cccc3cccc(c23)C1=O)[P@@H](=O)O	26675012	PAIPYMZPLVGLDI-GSDHBNRESA-N	592.633	3.097	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)c1nccs1	29125003	SZXWJNUPSXMCBV-WKAQUBQDSA-N	633.771	3.405	0	1	KGAF	
COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCO	38391116	NGLUZGYJAMFNPH-UHFFFAOYSA-N	523.571	3.090	0	1	KGAF	
O[C@@](CN1CCN(Cc2cc(F)ccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F	40564874	OKFSREZRWYUKLU-QFIPXVFZSA-N	510.358	3.164	0	1	KGAF	
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COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)CCCCCC(=O)N2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1	95606779	LSNBMJSBOUAMJG-UHFFFAOYSA-N	751.709	3.428	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95848674	XAGUIJCYFDBWOM-XMERXJNXSA-N	595.162	3.161	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95854262	SQBTVDLOUYEYHC-UDCNLSRBSA-N	570.643	3.014	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cccs1)O2	95856706	ILIYURMIYKSCIB-SEPYTNNBSA-N	605.739	3.467	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C	95865172	WKEXGOGKUVDBJI-FYQCMVGJSA-N	524.662	3.453	0	1	KGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCC4CC4)O[C@@H]2CO3)cc1	95892870	IGRBOWQNYYEHHT-UMXIMWEHSA-N	507.587	3.244	0	1	KGAF	
CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCC(O)CC4)CC3)n2)[C@H](C)C1	100628591	QWMRHTSYBNPHKO-JRFVFWCSSA-N	559.715	3.432	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2	104338957	DWLHALBLKGTDBF-HUVFLSCGSA-N	592.803	3.499	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1	104540786	VKGZIGVUHVNLPX-UXHICEINSA-N	544.582	3.381	0	1	KGAF	
COc1cccc(C(=O)N[C@H]2[C@@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c5ccccc5)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@@]32OC(C)=O)c1	169306221	KFOKVDXOPQQADI-HQENIPKZSA-N	878.969	3.412	0	1	KGAF	
Cc1ccc(-c2nn(CCCCO)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1	169340220	VIVHUFLZAROTOQ-UHFFFAOYSA-N	512.632	3.213	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N[C@H](C)C(=O)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	169362644	JHHRNHYLABSRNM-JXUZVRJYSA-N	926.969	3.372	0	1	KGAF	
Cn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4c(Cl)cccc4Cl)CCC(F)(F)CC3)CC2)c1	223004725	ZMTMAJRGTFBANR-UHFFFAOYSA-N	550.459	3.411	0	1	KGAF	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	253674486	UTTLXGDLSXWDJI-ACJRQVTKSA-N	729.949	3.282	0	1	KGAF	
C[C@H]([C@H](O)C[C@@](O)(CO)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](CO)C(=O)CC[C@@]45C[C@@]35CC[C@]12C	255208596	DYTALRHNQSHVFI-VCMGRGPMSA-N	506.724	3.458	0	1	KGAF	
CC(=O)O[C@@H](CCCCCCCCCCCC[C@@H](OC(C)=O)C1=CC(=O)O[C@H]1O)C1=CC(=O)O[C@@H]1O	257926781	SGENNHSRGUVUSS-MNHALERFSA-N	510.580	3.134	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	299885176	VBDVIPDNZBHMHG-ZONZVBGPSA-N	521.658	3.331	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21	587220005	CAPNBQPUEVMCEP-ISOMHIKHSA-N	782.807	3.475	0	1	KGAF	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	587256593	LGQMGMBAVWQKQC-QGZVFWFLSA-N	517.569	3.087	0	1	KGAF	
CCOC(=O)C[C@]1(c2cc(Cl)ccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287183	WBWMSDDGOTWYNU-UPBIIVBMSA-N	677.486	3.051	0	1	KGAF	
C[C@]1([C@@H]2C[C@H]2c2c(F)cccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288734	IOZOTHQTLUYDSI-DRWJUECXSA-N	629.033	3.251	0	1	KGAF	
C[C@]1(CC[C@@](F)(Cl)C(F)(F)Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289700	GONSEPXCXWDRSM-WVYWXOQGSA-N	683.854	3.327	0	1	KGAF	
Cc1ccc2cc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc2c1	587311822	WOHWZGFRSYWGPH-WVTCYKEDSA-N	600.620	3.273	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2csc(Br)c2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587315105	PAQJYDOYPJNAOF-GKZIPNETSA-N	686.327	3.224	0	1	KGAF	
O=C(O)c1cccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)c1	587316737	GXGABFFBFHDSAG-UIMVMFDBSA-N	648.642	3.064	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1cccs1	587319913	XJXJMHDKQKGBPZ-HJSWHDQHSA-N	664.685	3.286	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC	587732883	KTDBMOGNOVLYFV-SPSFWMDKSA-N	535.345	3.370	0	1	KGAF	
Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC4(CN[C@H](C(=O)O)C4)C3)nc(N)n2)C(F)(F)F)n1	653802191	HUBVBMJVJWLCRM-HNAYVOBHSA-N	537.930	3.142	0	1	KGAF	
CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(OC2CCCC2)n1	653848320	SIGNNWGITUIOID-QFIPXVFZSA-N	524.618	3.401	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2C12CCN(C(=O)c1ccccc1Cl)CC2	961952519	PLNNSAUUCWLHIE-NSOVKSMOSA-N	589.092	3.163	0	1	KGAF	
CNc1ncc([C@]2(C(C)(C)C)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)s1	961957469	ZZKJCUJIMPLTOS-BOSRLCDASA-N	549.697	3.166	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12c1ccccc1C(=O)c1cc(N)c(Cl)cc12	962047278	UFWDMJHXIUDGTB-RRURFNPQSA-N	609.082	3.450	0	1	KGAF	
CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCCC(=O)N(CCO)CCO)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C	1772627325	GXRBTBDBIQROEG-SJABJUGFSA-N	937.178	3.046	0	1	KGAF	
CC[C@H](C)OC(=O)C1(N[P@](=O)(OC[C@H]2O[C@@H](c3cnc4c(=N)nc[nH]n34)[C@](C)(F)[C@@H]2O)Oc2ccccc2)CCC1	1772632271	YWZNUVINVJRWLD-NBWOWTAFSA-N	592.565	3.124	0	1	KGAF	
COc1ccc(C(=O)N2CCc3sc(C(=O)NC[C@@H](O)CN4CCc5ccccc5C4)cc3C2)cc1	1857587411	YRCZGYLFWHZBPI-HSZRJFAPSA-N	505.640	3.104	0	1	KGAF	
CCN1C[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCO)c3c2)CCC1=O	1857619852	UETZKWWJGPPNEJ-XMMPIXPASA-N	512.610	3.054	0	1	KGAF	
CC[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C(C)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)C[C@@](C)(O)[C@@H](O)C=C[C@@H]2OC)C[C@@H](OC(=O)/C=C/C(=O)O)[C@@H]1C	1911575002	OAHWLJYCRIEZPY-AQSRHYCMSA-N	724.885	3.220	0	1	KGAF	
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2C[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1	2356642682	QPZQDNWYBDNGET-YSRLGNJASA-N	512.555	3.258	0	1	KGAF	
O=C1OC[C@@H]2O[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O)[C@H](O)[C@@H]2OC(=O)[C@@H]2[C@@H]1[C@H](c1ccc(O)cc1)[C@H]2c1ccc(O)cc1	2356695382	FJUGWGGYGGSGCO-YPTISEAYSA-N	724.671	3.390	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC[C@@H]2N[C@H](C)CC[C@]23[C@H](C(=O)O)C=C[C@@H]3C2=CCNC(N)=C2)c1O	2356834482	KBODNGOMCJBSPX-STPAXCBNSA-N	707.821	3.371	0	1	KGAF	
C[C@H](CCC(=O)N[C@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356859890	TZJSDNVVGFIRIY-NCTLXJNPSA-N	507.668	3.437	0	1	KGAF	
C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1	61923259	ZNDVDSLFWZYCNH-HXUWFJFHSA-N	505.600	3.149	0	3	KGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](Cc3ccccc3)CO2)cc1	205715515	RIKPPCCTBQGWRN-ZEQRLZLVSA-N	514.669	3.283	0	3	KGAF	
CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	777063	FALWKUKKUCSICN-VWNXMTODSA-N	514.667	3.096	0	1	KGAF	
CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(CCCN3CCOCC3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21	2130716	IJPQUAHZIRAAQB-SLGOVJDISA-N	546.668	3.329	0	1	KGAF	biogenic
O=C(NCCN(CCNC(=O)c1ccc2cccnc2c1O)CCNC(=O)c1ccc2cccnc2c1O)c1ccc2cccnc2c1O	26825955	QONWVKKYAKOALU-UHFFFAOYSA-N	659.703	3.340	0	1	KGAF	
CCCC[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1	28953578	MSSOOXCWRUWADA-FIRPJDEBSA-N	507.726	3.465	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)C(F)(F)F	29563001	GOGNXYHBHOYHFX-SFTDATJTSA-N	625.578	3.306	0	1	KGAF	
O=C(N[C@@H]1CSCCC[C@@H]1OC(=O)c1ccc(C(=O)[C@@H]2C(O)=CC=C[C@H]2C(=O)O)c(O)c1)c1ccc(O)cc1	43938896	GMWGOKOUAIZYCL-CHOVIJNXSA-N	553.589	3.460	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCC[C@@H]3N(Cc3ccc(Cl)cc3)C1=O)N2	53685057	AKUPKUSPTUSPRT-AEFFLSMTSA-N	551.046	3.247	0	1	KGAF	
NC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)O[C@H]1C[C@H]3CC[C@@H]1C3)C1CCCCC1)C2(Cl)Cl	58487189	GJIHPKAZFQTPQC-UKFOVFNJSA-N	625.594	3.210	0	1	KGAF	
O=C1O[C@@H](CNC2=NS(=O)(=O)c3ccccc3N2c2ccccc2)CN1c1ccc(N2CCOCC2)c(F)c1	66124123	BJANMMPMPBQQOG-NRFANRHFSA-N	551.600	3.474	0	1	KGAF	
CN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2	72111989	OLWYQINCEJYTJC-CLJLJLNGSA-N	535.641	3.410	0	1	KGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1)CC3)NCc1ccco1	82200900	BWNCSOHCFPKJDO-UHFFFAOYSA-N	507.550	3.500	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(-c4ccccc4OC)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95702835	MOOILSLJAKDWQE-BALWLHIASA-N	604.747	3.460	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O	95835425	AGORTOPMOHYRAG-RNHFSVANSA-N	503.603	3.081	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95853994	WXJCYEGRNWVSCE-CUMRGQLISA-N	523.630	3.045	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1	95899243	MPIVLFKNNLWJON-XDCBZQCGSA-N	504.580	3.070	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]3CCC=C(C)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O	95915005	YJFUPLDNQJPTTQ-FBZHHMNTSA-N	506.636	3.377	0	1	KGAF	biogenic,in-vitro
NC[C@H](O)CNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1	117190238	NIPFKWWYWSLEKB-VKHMYHEASA-N	521.833	3.344	0	1	KGAF	
COC(=O)[C@@H](C)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1	117728901	IAFUDUSTMBRVDJ-GOSISDBHSA-N	520.638	3.070	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCN2S(=O)(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1	150545502	KSUYRVMUIWFBPU-RGWNYUSKSA-N	914.139	3.126	0	1	KGAF	
COc1ccc(N2CCN(C(=O)CN(C)C)CC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	168456465	SVLJIBWJFPHXEU-UHFFFAOYSA-N	521.025	3.407	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](n1c(O)cn(CC(=O)Nc3ncc[nH]3)c1=O)C2	169714304	JCCKCBILYUGQDO-VGNCIJBISA-N	608.765	3.394	0	1	KGAF	
Cc1ccc(-n2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2NC(=O)c2cnn3cccnc23)cc1	203762822	SRRZYLHFASNRJG-UHFFFAOYSA-N	556.652	3.079	0	1	KGAF	
CCc1ccnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNC3CCOCC3)cc12	206802656	ZJMBFABCYFMABV-XCZPVHLTSA-N	530.669	3.395	0	1	KGAF	
COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@H]3O[C@](O)(CC4=CC(=O)O[C@@H]43)C(C)(C)/C=C/[C@@H](C1)O2	255204763	CYISYNAHSIYBII-IGKGTCPNSA-N	792.916	3.234	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@H]34)C5=O)C2)[C@H]1O	255269380	SWTJRDUVJNXNMX-MCJVNZJFSA-N	532.674	3.318	0	1	KGAF	
COc1cccc(F)c1CN1CC[C@H](O)[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C1	261090733	DLVODAULAXDEPR-ZEQRLZLVSA-N	514.561	3.391	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)[C@@H](C)CC)C(=O)O	504339380	ZADGHZJEVVLUPY-ALQCLRNSSA-N	536.629	3.032	0	1	KGAF	biogenic
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Br)cc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587284541	ZRSIEWFRRSUZRX-ABPSVTMWSA-N	680.298	3.162	0	1	KGAF	
CCOC(=O)c1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)cc1	587314827	IZLXJTIWOVBCGV-XPIHEAMSSA-N	660.628	3.074	0	1	KGAF	
CC1(C)CCc2c(sc(N)c2[C@@]2(c3ccncc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1	587317236	AJFJSABZVKMQBU-STXMVEAUSA-N	702.782	3.393	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587557387	RKNUTANOCAFXHM-JMNJDZGESA-N	902.930	3.340	0	1	KGAF	
C[C@]1(CC(=O)NCc2ccccc2Cl)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963686480	KVPDNIUGCDLYFD-QEMZJVQQSA-N	536.028	3.375	0	1	KGAF	
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CC[C@H](C)[C@@H]1NCc2ccccc2CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O	1772646615	FHULYONJTIYIJE-XQVMISGQSA-N	506.691	3.218	0	1	KGAF	
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CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)c2)o1)[C@@H](CC)N(O)C=O	1857612071	ZDTKEEBAYQDTPO-UODIDJSMSA-N	674.748	3.196	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)C=C[C@]2(C)O)[C@]2(C)CC[C@@]3(COC(=O)C3)O[C@]12C	2356385073	HMJFDWMBGFELMO-IICFSULJSA-N	570.635	3.293	0	1	KGAF	
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	2356535436	ZFYQFOFZYGNTPC-AYVPJYCDSA-N	605.688	3.229	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc(n2)[C@@H]2C[C@]3(OC)[C@H](NC(=O)N3C)N2C(=O)c2csc1n2	2356594767	ZMCZEOONQQHJQK-ZKBKOCRGSA-N	628.737	3.129	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O[C@@H]5C[C@H](OC)[C@@H](O[C@@H]6C[C@H](OC)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]7O)[C@H](C)O6)[C@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C	2356677524	SEURIFABLRPTLY-BKJCKGGPSA-N	959.177	3.446	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6CC[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1	2356713826	SWEDHYDINFEBFW-SFQUIEDXSA-N	764.994	3.300	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@@H]2[C@@](C)([C@@H](O)C[C@H]3OC(C)=O)[C@@H]2C[C@H](O)O[C@@H]3C[C@H]([C@H]4C=COC4=O)C(C)=C3[C@@]12C	2356784329	ODWKAOCCKSGGAU-IIJLHHSRSA-N	600.705	3.355	0	1	KGAF	
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CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1	17544899	KRMRIMQCTIJBRC-FQEVSTJZSA-N	541.649	3.222	0	3	KGAF	
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C[C@H](NC(=O)C[C@H]1NCCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29557021	CFKSTPUYLNWQPP-KBTGMKBMSA-N	551.691	3.336	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN)CC3)cc(-c3ccccc3)n2)CC1	42919991	MMDPIHFFPUFCOS-MHZLTWQESA-N	622.767	3.358	0	1	KGAF	
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Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1OC(F)F	73280628	SZLINIYVVBLSNB-UHFFFAOYSA-N	515.539	3.317	0	1	KGAF	
CCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C	82068094	UXQFEGOXLVQQRW-ZFXQBPEASA-N	688.900	3.313	0	1	KGAF	
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COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)O3)cc1	95823853	WYZZDAWEWLOQIJ-UETOGOEVSA-N	582.723	3.172	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95832556	YFCVYZPKCSKPDI-CJYOKPGZSA-N	619.737	3.096	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95835206	WGJMZZVUHBZMRX-UMTXDNHDSA-N	601.747	3.337	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95836249	ROXPMFGZZQEKHB-PNCHPQGNSA-N	567.108	3.411	0	1	KGAF	
Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]21	95886055	XDAOMJCUEDECLD-GCFVYEKYSA-N	556.725	3.164	0	1	KGAF	
CN(C)CCCN[C@H]1CC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	100014359	ZHPPDUIKQXCRCG-MUGPPGNLSA-N	584.827	3.160	0	1	KGAF	
COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104450856	IDFPHXYLNQWCGJ-HKBQPEDESA-N	636.790	3.070	0	1	KGAF	
CN(C)c1ccc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c(F)c1C#N	118803510	DWVCQDZWHRLWOJ-UHFFFAOYSA-N	552.618	3.128	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3cc(OC)c(Cl)cc3OC)ncnc2cc1OCCNC(=O)CN(C)C	142896552	QCROOTBGMAHVGX-UHFFFAOYSA-N	528.997	3.225	0	1	KGAF	
NC(=O)c1ncn([C@@H]2O[C@H](CO[P@](=O)(N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)Oc3cccc4ccccc34)[C@@H](O)[C@H]2O)n1	150599664	STVSQNFIYPRTQB-BXIWJZCDSA-N	687.646	3.297	0	1	KGAF	
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)O[C@H]2CCCCO2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O	150624865	HMVLDMZOSYEJDW-IDBAMYRSSA-N	686.659	3.221	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)CCCC(N)=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	169358546	XUJRFXNWZHJDAL-NLXGSHGJSA-N	924.997	3.371	0	1	KGAF	
CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c2cccc(C)c2n1	204513197	VOMDFEZIJGRATE-DJIUYAERSA-N	638.787	3.397	0	1	KGAF	
CN1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccc(-c5cnn(C)c5)cc3)CC4)n2)CC1	205267880	DWLZYJOAPBAXQM-UHFFFAOYSA-N	549.687	3.231	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(C=CC(=O)OC2(C)C)[C@@](C)(O)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C	238768468	ZJPVHSPWWZRNAK-HPBNFHFLSA-N	514.571	3.402	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC)OCC	299886672	XPEUQJYNKGSYBI-BDKRGJGYSA-N	504.605	3.342	0	1	KGAF	
COC(=O)c1cc(Cl)c2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1	586935900	KCSASOAQRHYNAG-HNNXBMFYSA-N	520.416	3.111	0	1	KGAF	
CSc1sc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c(I)c1S(=O)(=O)C(C)C	587182303	DMKLQGGRRSDYSJ-UHFFFAOYSA-N	557.482	3.447	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc4c(c2)OCCO4)(c2ccccc2Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283131	CCXTVPSLWJKCHC-VBCOLLMZSA-N	691.085	3.264	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OC(F)(F)F)c(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288498	IRKBTFWPITXQKP-ABPSVTMWSA-N	640.947	3.189	0	1	KGAF	
CCOC(=O)[C@H](Cc1ccc(C(C)C)cc1)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587306440	FOUBFJMHJMOOAI-QUCMEUBWSA-N	678.731	3.200	0	1	KGAF	
CC(C)Oc1ccc([C@H]2CCC[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1	587310088	VZLKEFDLTMHDLV-ONSUABIOSA-N	634.678	3.390	0	1	KGAF	
Cc1ccc(C(C)C)c2c1[C@@]1(CCO2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312961	DHYUOSRNOKZUQN-GZFCLSPJSA-N	620.651	3.006	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1	587845714	RXMWZAOYRADJDZ-QQFWFLOESA-N	545.434	3.402	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1cc(-c2ccc(F)cc2)on1	961950123	LLNLEEQAYQBSLF-UNCTUWKVSA-N	542.567	3.262	0	1	KGAF	
CN1CCC2(C1)CN(C(=O)Cn1cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n1)C2	1772624761	NQPJXLNEGJYBCC-UHFFFAOYSA-N	570.988	3.264	0	1	KGAF	
Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2cc3ccccc3o2)CSC1(C)C	1857641032	CJJGXUSHMBZXPU-LCAOSWTRSA-N	713.857	3.108	0	1	KGAF	
CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@@H](N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)Nc2cccnc2)CC=CC=C[C@H](O)[C@H](C)[C@H]1O	1857742760	BDENRQVRMVAHLC-ODDMDLFWSA-N	857.018	3.363	0	1	KGAF	
COC(C)(C)[C@H](OC(C)=O)[C@@H]1C[C@@H](C)[C@@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@]35CC[C@]21C	2356485920	YEBHGSMKFNGICI-PQMTZXSTSA-N	694.903	3.301	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(C)CC1	2356489838	MIIUNLIPEFFZSW-KADOZOMVSA-N	580.726	3.464	0	1	KGAF	
COc1c(O)cc([C@@H]2Oc3c(c(O)cc(O)c3[C@@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(OC)c4O)[C@@H]3O)C[C@H]2O)cc1O	2356631645	JTFLFPUPKUYFBU-RBLMXQFPSA-N	638.578	3.012	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC)Oc2ccc(OC)c(c2)C=CNC1=O	2356632789	SNWHKTIWFKSSGY-QUJKIAGPSA-N	681.834	3.233	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](COCc4ccccc4)O[C@@H]3C)N(Cc3ccco3)C2=O)CC1	203460307	IVOTWMZWXXJANV-UPUDXDIPSA-N	623.703	3.366	0	3	KGAF	
CCCc1nc(C)n2c(=O)n(CC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	13737981	KDVUBEGBXWLUDF-UHFFFAOYSA-N	512.574	3.153	0	1	KGAF	
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3)CC2)[C@@H]1c1ccc(F)c(F)c1	13802258	LXRTYSPGPRSKRZ-XMMPIXPASA-N	527.572	3.400	0	1	KGAF	
Cc1ccc(-n2ncc(C(=O)NCCN3CCN(C)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1	20575583	LTQZIMFSPQALFM-UHFFFAOYSA-N	510.683	3.272	0	1	KGAF	
CC(=O)S[C@@H](C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OCC(C)C)CCCC1)C(C)C	26845900	XSRNSSSUPJADMG-FCHUYYIVSA-N	506.665	3.352	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C	29469845	QVGOLNUEBCOLGS-BKKFENPESA-N	559.704	3.275	0	1	KGAF	
CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)[C@@H]2NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C	49637763	ZSXFSOAHDGQXOT-UKFDWBBOSA-N	623.832	3.334	0	1	KGAF	
Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C(N)=O)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1	49756567	LJVDXVHUFXOWBO-HNNXBMFYSA-N	537.584	3.403	0	1	KGAF	
CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccc(CO)cc5)nc(-c5ccc(CO)cc5)c4)CC3)CC2)CC1	49774686	PFTGJBSTDGGQLD-UHFFFAOYSA-N	639.797	3.408	0	1	KGAF	
COc1ccc2c(c1)OC/C=C/CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O	66112065	SHDXBRHKJBXVOE-PQUVHYSFSA-N	616.733	3.265	0	1	KGAF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCN)N1C(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O	95610405	ONTSLEDXQIRJSG-YWUGBPCLSA-N	837.975	3.178	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(OC)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95610982	XDJIXCRURCOZMR-HTKTYBOYSA-N	737.928	3.317	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)C1CCC1	95733991	SWUCWXMCDNCWDY-UNVFRBQDSA-N	557.713	3.083	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@H](C)O2	95849002	HWNPXKMEKYPYHZ-FAWUNYRSSA-N	636.816	3.066	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC1=O	95862136	ZSESPCMPWYQNLJ-IEGUWTFLSA-N	521.705	3.040	0	1	KGAF	
CCCC[C@H](NC(=O)/C=C/c1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@H](C)CC	96300216	ULXSAJCWQMBDFM-XAMBKKEJSA-N	733.867	3.294	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(NC(=O)OC(C)(C)C)[C@@H]1O)Oc1ccccc1)C(=O)OCCC(C)(C)C	150605316	XMDVHFGFOLEYGT-DYIXCTIYSA-N	668.681	3.240	0	1	KGAF	
O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCOCCN1CCCC1)C21CC1	168524152	UVNARXXLUOZHRR-CIAFKFPVSA-N	502.453	3.445	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@@]54O)C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1	169362059	WDJUZGPOPHTGOT-HBPWPHMTSA-N	764.950	3.247	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)Cc2cn(c3ccccc23)[C@@]23C[C@H](NC1=O)C(=O)N1[C@@H](Cc4ccccc4)C(=O)N(c4ccccc42)[C@@H]13	196024462	OPQHNERZELMQDK-UMWDHURKSA-N	849.005	3.046	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H]2[C@H](O)/C=C3\C[C@@](C)(C(=O)[C@@H](O)C(=C1C)C2(C)C)[C@H](O)C[C@H]3OC(=O)/C=C/c1ccccc1	238782149	VMOOHFUGVODOEB-JSJDUWMLSA-N	538.637	3.298	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)[C@H](C)CC)C(=O)O	504339381	ZADGHZJEVVLUPY-WUZVVHMOSA-N	536.629	3.032	0	1	KGAF	biogenic
CCCOc1cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2cc1Br	586955316	GFYZGMVFFPRADJ-UHFFFAOYSA-N	542.500	3.427	0	1	KGAF	
CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc2c1	586956545	CURJVUIIWDJKQV-UHFFFAOYSA-N	561.414	3.444	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cccc(Cl)c2[nH]1	587230751	IIZICLOBEKQEPC-UHFFFAOYSA-N	648.194	3.416	0	1	KGAF	
O=C(O)c1cc([C@]2(c3ccc(Cl)cc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c[nH]1	587285098	KJPQMSZQLMVGCH-URJFHPESSA-N	700.480	3.173	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC2(CCCC[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)CC1	587301488	IIHPBWVMVWIPSI-BMIYUHSPSA-N	683.751	3.226	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1	587756232	QKGWLUNSDBJZJA-UZTOHYMASA-N	611.505	3.483	0	1	KGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12	587801996	JQFMYVQOVJXPPX-GZADNHSOSA-N	544.289	3.047	0	1	KGAF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@]2(N1)c1ccccc1OS(=O)(=O)[C@@H]2C(=O)Nc1ccc(Cl)cc1	962906454	YGLAFRQPYIZFQY-LEEZEASISA-N	516.934	3.051	0	1	KGAF	
COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc2c1	1772582189	UADZRUIPMPRQCM-JWXNRSHQSA-N	740.880	3.192	0	1	KGAF	
CC(C)OC(=O)NC1CCN(c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)CC1	1772628593	MKJXKJYNLHSTCB-LUGTWXOSSA-N	558.035	3.288	0	1	KGAF	
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc([C@@H](C)O)cc1	1857555929	SPEKXEILCYOTSL-COKGOQGVSA-N	590.739	3.237	0	1	KGAF	
CN[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)C(C)C)C(C)C)C(C)C	2356328249	QSUBRRUYBLMEBB-VJLHXPKFSA-N	598.833	3.225	0	1	KGAF	
CC(C)=CC[C@H](O)[C@H](C)[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356458356	LRONDGZWCVNLRJ-RDMATRRKSA-N	578.787	3.073	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@@H]5[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	2356543167	LWBFDADHSVYUPS-SJDWMRHKSA-N	738.956	3.242	0	1	KGAF	
COC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356637335	PVNPBACMRJZWEH-VXWZWFMZSA-N	583.682	3.367	0	1	KGAF	
CN1C(=O)N(C)[C@]2(C1=O)c1[nH]c3ccccc3c1[C@H](O)[C@]1(C(=O)N(C)C(=N)N1C)[C@H]2c1c[nH]c2cc(Br)ccc12	2356787065	TXOZJCCISCZFLO-XJJVGQGTSA-N	604.465	3.039	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC[C@@H]2N[C@H](C)CC[C@@]23[C@H](C2=CCNC(N)=C2)C=C[C@H]3C(=O)O)c1O	2356834479	KBODNGOMCJBSPX-BMFYXAFLSA-N	707.821	3.371	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	66148903	QGEKXHGAFFACPG-OBWXTZQISA-N	538.601	3.148	0	3	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	13286617	XKYRJRIYBYDIPQ-HDURRZNMSA-N	511.619	3.410	0	1	KGAF	
COc1cc(C[C@@H](COC(C)=O)[C@@H](COC(C)=O)Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O	14616700	FICCPYUKEDKDOE-VQTJNVASSA-N	504.532	3.291	0	1	KGAF	biogenic
CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	14943050	MTBIKTXGJMGCBP-XTXCQKKVSA-N	591.815	3.302	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	26986343	KWJAFFUEDWUZAR-CJKOIZGMSA-N	649.833	3.041	0	1	KGAF	
CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1	27332490	FRACLEVIDYQZNB-BJKOFHAPSA-N	511.619	3.159	0	1	KGAF	
CC(C)C[C@H]1[C@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@H]1C(=O)N1CCOCC1	29415070	KALQXTCVCGUSCK-YFYZGSBZSA-N	634.884	3.161	0	1	KGAF	
CN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	38147064	UVGGPIRYERVAFM-WGMIXOHXSA-N	535.472	3.093	0	1	KGAF	
CN1CCN(C[C@@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1	49777571	IEPCBHZDYJWTME-HSZRJFAPSA-N	644.830	3.073	0	1	KGAF	
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc5c(c4)C[C@@H](C(C)C)O5)c(=O)oc3c2C)OC1(C)C	49783727	YNRLZXZXAKJHIR-NUFZCEJNSA-N	612.632	3.372	0	1	KGAF	
CC[C@@H](C)[C@H](N)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1C(=O)O	49881827	NBHDIKSJKKZUEO-MNVNNWCQSA-N	524.662	3.297	0	1	KGAF	
Nc1ccccc1NC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccccc1N	70631555	LWMCQWCITXHNTR-NSGJQZOKSA-N	613.763	3.425	0	1	KGAF	
COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NCCCN3CCOCC3)c2cc1OC	82119637	RTKWNXHEWHHWJN-HXUWFJFHSA-N	501.628	3.092	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O	82236118	DDFSXBBWLUZFQX-YIOBJHAYSA-N	530.669	3.174	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2	95855266	DPHASUMHFAYXMZ-SEPYTNNBSA-N	544.653	3.134	0	1	KGAF	
CC(=O)NC(C)(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(CC1)C(=O)Nc1ccccc12	96913484	ONYPTCMYPQCDIF-QCDSWUKFSA-N	529.641	3.013	0	1	KGAF	
CCOC(=O)C1=C(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)Nc2ccccc2N=C1CC	101825412	RHGKMOSQMGNEEM-UHFFFAOYSA-N	526.615	3.129	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1	103258356	LODHLSDCVURQKQ-IZLXSDGUSA-N	557.695	3.481	0	1	KGAF	
CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1	104330340	VDVHBDNGTRFYEB-WUFINQPMSA-N	593.725	3.019	0	1	KGAF	
CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cccnc4Cl)ccc2CC3)cc1	150159798	JMIOMLHCYMNMHE-UHFFFAOYSA-N	521.986	3.441	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349330	WMCAEQASQDNTCO-LPEHNERUSA-N	796.917	3.456	0	1	KGAF	
NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1	164254023	GSOATEFLZUCBES-AJQTZOPKSA-N	883.643	3.236	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(F)F)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169296840	MEDIGGWPHCDUMJ-BNDYILMLSA-N	864.889	3.373	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169315862	HKPDMGNOFMSZFO-JLQYFGJZSA-N	776.980	3.439	0	1	KGAF	
CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O	169343978	WKJPELRXTIGDFS-QWYIAAQASA-N	790.012	3.478	0	1	KGAF	
CC[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](C)CO2)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621660	OFYMGNSCJQFQOT-TVFQGSBTSA-N	738.956	3.170	0	1	KGAF	
CCCNC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(=O)c-3c2O)[C@H](O)[C@@H]1OC(=O)NCCC	169727659	DNWFWECBTWLOIT-QHOMFEBYSA-N	602.593	3.023	0	1	KGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NS(=O)(=O)CC(=O)N3CCC3)no2)cc1C#N	202710518	IVCQFNXBDYXVSJ-JOCHJYFZSA-N	521.599	3.201	0	1	KGAF	
CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H](OC(=O)c4ccoc4)[C@]12C)[C@H]3OC(=O)c1ccoc1	238743506	DYAWIECXRLDDTM-JEYCTDGESA-N	574.579	3.216	0	1	KGAF	
CC(C)CCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1	238769365	XBIPNCBYIRUADC-GRIDYHOASA-N	993.298	3.273	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NCc2ccc(OC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O	254016085	GXZQQRNAAMSRRH-USPKNOPHSA-N	955.241	3.169	0	1	KGAF	
C[C@H](C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	261525254	XEANNUUZOVZDTG-DJGXPIMNSA-N	724.033	3.119	0	1	KGAF	
O=C(COc1ccccc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)Nc1ccccc1F	587153764	CICSIWDXWAXDAH-UHFFFAOYSA-N	517.561	3.137	0	1	KGAF	
CC[C@]1(c2ccc(C(F)(F)F)cc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289281	NZVKKFONEMFXRW-VYXARDAWSA-N	636.547	3.359	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]23)N1	587820345	CTTMTIBYYFBQLG-WLLBBYLGSA-N	590.530	3.291	0	1	KGAF	
CO[C@]12O[C@H]3C[C@@]4(C)C(=C[C@H]3O[C@@H](O[C@@H](C)[C@@H]1O)[C@@H]2O)CC[C@@H]1[C@@H]4CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O	1857623598	MPNWICWZBYJUOX-AWZPSQRSSA-N	558.668	3.004	0	1	KGAF	
C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccccc4F)n(C)nc3c2=O)CC1)c1ccccc1	1857765347	PTSGXBFQKPCRMW-LJQANCHMSA-N	503.578	3.483	0	1	KGAF	
CC=C(CNCC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@@H](CO)Cc1ccc(=N)[nH]c1	2356295679	IFQKOZVIIKGFSV-SVACFKQLSA-N	645.709	3.183	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2F)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6F)C(=O)N5[C@@H]3Nc3ccccc34)C[C@H]12	2356566630	NSSWCARGHFSRIQ-MDMYPXSFSA-N	700.746	3.328	0	1	KGAF	
CC(=O)O[C@H]([C@@H]1C[C@H](C)[C@H]([C@]2(C)CC[C@]34C[C@]35CC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@@]2(C)C(=O)O)C(=O)O1)C(C)(C)O	2356620034	CNWZWVFEXLYSBT-INCHSSHKSA-N	694.859	3.195	0	1	KGAF	
COC(=O)C=C1C[C@H](C)[C@H](C)[C@@H](OC(=O)c2ccccc2)c2cc3c(c4c2[C@@]1(C(=O)C(=O)OC)CO4)OCO3	2356632258	YCWBIIJFJQIHOP-XGJVEINPSA-N	536.533	3.461	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@@]3(C(=O)O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	2356643677	AXUIMUKZDQBKRQ-YYKMARBTSA-N	648.834	3.413	0	1	KGAF	
CC[C@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OC)[C@@H](C)CC	2356838198	LRDMBHLLXOBYEQ-ZRWSDLGESA-N	622.807	3.381	0	1	KGAF	
COc1ccc(CN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1	758349	PLGHZOSGTANOMA-LJAQVGFWSA-N	578.710	3.011	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1	3930366	RWJPHGJNZTXMGR-FBQZJRKBSA-N	515.695	3.269	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc(N)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	5732573	HZBOAMGQGQJJAA-LVEBQJTPSA-N	518.522	3.126	0	1	KGAF	
CN(C)CCCCN1C(=O)N(CCCCN(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1	14908009	OJXDVNXJVASQNH-XAZDILKDSA-N	524.750	3.352	0	1	KGAF	
CCOc1cc(OCC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)C2=O	26021961	IZLFKAHQLHNYGM-UHFFFAOYSA-N	603.477	3.461	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1	28763761	YLZJDTWDUXGNGQ-NQTNFJNTSA-N	667.848	3.332	0	1	KGAF	
COc1cccc(S(=O)(=O)N[C@H]2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)c1	29125941	OFGWNLZFPSOXKN-QFIPXVFZSA-N	532.615	3.379	0	1	KGAF	
CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(OC)c1	59578932	JXQBXKNWQNHKFQ-UHFFFAOYSA-N	558.745	3.256	0	1	KGAF	
COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[nH]c2ccccc12	82185430	QEFOUADVBQEZMG-ZLIBSAGISA-N	706.701	3.476	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O	95570784	SWUCWXMCDNCWDY-BVFVYWQFSA-N	557.713	3.083	0	1	KGAF	
COc1ccc(OCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)C(C)C)cc1	95596298	DYFSDLMESFFYEO-KXDOSHFCSA-N	665.813	3.249	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95821124	CCERUAOHUBIFKB-ISJBWFOZSA-N	621.803	3.327	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95860903	OVHINVBMPIPKPN-RLSLOFABSA-N	510.635	3.138	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc4c(c3)[C@@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)c2)[C@@H](O)[C@@H](O)[C@@H]1O	100824480	FICNVOULKMUCLH-ZLNUKYPLSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
COCCNC(=O)c1ccc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2c(F)cccc2F)c1	102670182	OZMVAZDPPNSQAN-HKUYNNGSSA-N	522.552	3.379	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3F)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104613335	GUFAATVDDAGQBS-AHKZPQOWSA-N	533.600	3.409	0	1	KGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)N3CCCNCC3)co2)cc1	104943947	LWRCKGMHKYYWHX-DEOSSOPVSA-N	545.706	3.048	0	1	KGAF	
COCC(=O)NCCN1CCN(c2nc(NCc3cccc(C(F)(F)F)c3)c3cc(OC)c(OC)cc3n2)CC1	105126983	OPSOOOPYLJFTDD-UHFFFAOYSA-N	562.593	3.163	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccc(OC(C)C)cc4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	105127104	OFBDKWUFCBEOIF-UHFFFAOYSA-N	621.783	3.120	0	1	KGAF	
CN(CCO)[C@@H]1Cc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cc2NC1=O	144296726	STQDZSINJVOZLV-WOJBJXKFSA-N	508.953	3.450	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5cnn(C)c5)C(=O)N4C3)cc(OC(C)C)nc2c1C	150606636	KZNDYVVTPVWUAJ-LTLPAKKQSA-N	805.955	3.223	0	1	KGAF	
C[C@H](C=O)C[C@@H](CN1CCOCC1)N[C@H](C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12	200208974	ICXYXFXIBNFMOF-HMHJJOSWSA-N	541.048	3.393	0	1	KGAF	
Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cnn(CCCO)c5)c34)n(-c3ccccc3)c(=O)c12	224286262	OVTIXRVAVAGQJZ-SFHVURJKSA-N	509.574	3.484	0	1	KGAF	
CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C	257465701	KNWLTQIEQCDNSD-RKICCWMOSA-N	534.701	3.379	0	1	KGAF	
CC1CCC(C[C@H](C(=O)N[C@@H](C(=O)Nc2nccs2)[C@@H](C)O)[C@@H](CCC(F)(F)F)N(O)C=O)CC1	299857344	NILCMFLELRIIDL-PXYKIKQHSA-N	522.590	3.339	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)c3cc(OC)ccc3OC)C2)c1	299884938	USGDJBGBUFXYIO-RJRADHEHSA-N	548.636	3.232	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(CCO)cc3[nH]2)NC(=O)OC(C)(C)C)cc1	586932768	RPFOCMXXVKDADR-FQEVSTJZSA-N	558.705	3.125	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587207039	ZTUNLJWUFDNAPB-PGXXRXHMSA-N	575.622	3.283	0	1	KGAF	
C[C@@]1(c2c(-c3ccccc3)nn3ccccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587304801	VANSZDGMPADIDF-NSQNDVHXSA-N	652.656	3.126	0	1	KGAF	
CC(C)c1ccc(C[C@@H](C)[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309471	CIWJARSWNNDRQT-RESXGCNESA-N	606.668	3.267	0	1	KGAF	
Nc1nc(-c2ccccc2)c([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587318057	OBEFMKOSDPTFGO-NKCSXUPTSA-N	696.734	3.545	0	1	KGAF	
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	587561009	LWBFOXDICGKOHU-BFQZIDFHSA-N	507.587	3.337	0	1	KGAF	
CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)c(=O)c3ccccc23)c(O)c1	587667089	GOGUDMYLLOOHLW-LJQANCHMSA-N	564.668	3.090	0	1	KGAF	
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O	1772583845	OUNKXHZNGYZMNG-ZPAWJIGKSA-N	882.804	3.333	0	1	KGAF	
COc1cc(OC2CN(C(=O)c3nnc(-c4ccc(C(F)F)cc4)o3)C2)ccc1CN1CC2(COC2)C1	1857615377	VVCZOBUXHCGKEM-UHFFFAOYSA-N	512.513	3.418	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@H]([C@H](O)C(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)[C@H](OC(=O)C(C)C)C1=C3[C@H](OC(C)=O)C(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@H]12	2356418919	AKBCEXILHLAVQT-UDGYSKTQSA-N	728.788	3.478	0	1	KGAF	
CCC[C@H](CCCO)CCC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@](O)(C=C[C@@H]2NC[C@H](C)O)[C@@H]1OC(=O)C(=Cc1ccc(O)c(OC)c1)C[C@@H]1c2cc(CCO)ccc2CC[C@@H]1CO	2356485699	PLSHFYWPSIPVAF-UHLMVQFLSA-N	825.993	3.197	0	1	KGAF	
COc1c(O)cc([C@@H]2Oc3c(c(O)cc(O)c3[C@@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(OC)c4O)[C@H]3O)C[C@H]2O)cc1O	2356631647	JTFLFPUPKUYFBU-YVGFCFFXSA-N	638.578	3.012	0	1	KGAF	
CC(=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]1CC[C@H]1[C@]2(C)[C@@H](O)C[C@H]2C(C)(C)[C@H](O)CC[C@]21C)CO	2356748056	QAXBECHONHXMHS-FSXQTWIOSA-N	638.883	3.297	0	1	KGAF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O[C@@H]6O[C@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)[C@@H]6O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2	2356753692	VEBWDEUHONOFKN-GHWVBZOISA-N	658.851	3.444	0	1	KGAF	
CCNCOc1cc(OCCNC)c2c3c1[C@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@@H](c1cc(OC)c(O)c(OC)c1)CO4	2356772838	KHRZYMIELPGZNK-PAPMLXBXSA-N	593.677	3.345	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OCC2=C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@@H]3C(C)C)OC[C@@H](O)[C@H]1OC(C)=O	2356803177	WULJTNLWNQUXDF-QGRXFPLHSA-N	684.783	3.161	0	1	KGAF	
CO[P@](=O)(O)O[C@@H]1[C@@H]2O[C@H]([C@H](C)C(C)C)C[C@H](C)[C@@H]2[C@]2(C)CC[C@@H]3[C@H]([C@H](O)[C@H](O)[C@@H]4[C@](O)(COS(=O)(=O)O)CC[C@@]34C)[C@@H]12	2356865273	WKISFVGMBZLDAI-GVOZZCGLSA-N	654.756	3.185	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)O[C@H]2CCCS(=O)(=O)C2)cc1	27185078	NNLGAPMXNMMOBH-XCZPVHLTSA-N	622.806	3.496	0	1	KGAF	
Cn1cnc(CC(=O)N(CCS(C)(=O)=O)[C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)c1	27317940	OYANVNWDSTVDBN-DUIWDDNPSA-N	630.877	3.341	0	1	KGAF	
CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(S(=O)(=O)c2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1	28571329	WATLCBQXXQNQHM-WNOPAQSVSA-N	557.669	3.344	0	1	KGAF	
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)S(=O)(=O)[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	28823854	XHVLSSRPTAAZFL-ZRBWWFCKSA-N	624.759	3.173	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1	42834875	UTLCPINLFWSMRF-QKDODKLFSA-N	631.734	3.416	0	1	KGAF	
CS(=O)(=O)c1cc(F)ccc1N1CCN(C(=O)[C@H](NC(=O)c2ccc(Cl)c(N)c2)c2ccccc2)CC1	64526998	HOROKZNFTIWWGZ-XMMPIXPASA-N	545.036	3.285	0	1	KGAF	
CC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC1	64528228	MLOCWWJAICPQFP-UHFFFAOYSA-N	597.634	3.247	0	1	KGAF	
Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1)C(=O)O	70719012	KHJJSYXHNCWBQU-NRFANRHFSA-N	607.110	3.343	0	1	KGAF	
COc1cc(N2CCN(C(=O)[C@H](C)N)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	72178239	RBHXOMJETACHEF-INIZCTEOSA-N	506.998	3.193	0	1	KGAF	
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	95540562	TYLVGQKNNUHXIP-IYAVSHQLSA-N	811.881	3.165	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	95610992	FCMGXYOFDLQWFD-DUXIRWTFSA-N	811.881	3.165	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)Cc1ccncc1	95833089	FNAAMGRZYPAMNF-DYLHXGEVSA-N	556.660	3.374	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@@H]1CN(C)S(C)(=O)=O	95845787	JCPCFJDTVBCPKG-IUKKYPGJSA-N	572.709	3.174	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95850543	KFKIQILHOYPHKH-RPPIVITFSA-N	524.618	3.428	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)O2	95853373	NWAFLBVTFDLZLX-YVDDDVPZSA-N	580.748	3.449	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)O2	95856206	ZJSYKXMVEOUFIY-JXQFQVJHSA-N	517.671	3.411	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95856520	PQISFPUWRZWONM-GNMOFYLKSA-N	587.720	3.028	0	1	KGAF	
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	100780022	OVZIMEDUADJHPN-NJGJYIBLSA-N	512.643	3.014	0	1	KGAF	endogenous,in-man
CC(C)(N[P@@](=O)(OC[C@H]1O[C@@H](n2cccnc2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	101551644	QGZYHTKXTUAYCZ-ZMARQLRSSA-N	543.513	3.207	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104348394	UDVOLEUKPPPKKO-KAYWLYCHSA-N	593.725	3.082	0	1	KGAF	
NCCCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	104349891	NBFAPVXZNNTWIE-NSOVKSMOSA-N	549.716	3.129	0	1	KGAF	
COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCCNC(=O)OC(C)(C)C)c2n1	114871673	CPLYGSUKEOEHTJ-LJQANCHMSA-N	513.574	3.258	0	1	KGAF	
C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3cn(C4CCC4)cn3)n[nH]c2C1(C)C	149485071	SELZCIIRRBGIGI-SFHVURJKSA-N	524.670	3.187	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\COCCN(C)C(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1	150604313	QXGWMTQVZPYJGN-RNDJJHFTSA-N	688.803	3.212	0	1	KGAF	
Cn1nncc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1	221726584	WVUIDMSDVBFLOG-VWLOTQADSA-N	587.559	3.457	0	1	KGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(N3CCC[C@@H]3N3CCC[C@H]3OC(N)=O)cc1c2[Si](C)(C)C	253688150	CNJXYEMKAFQFEY-BKQYKDOASA-N	617.779	3.068	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	255205482	DFBQUTBOVLBEHN-DYLKLMJLSA-N	736.940	3.131	0	1	KGAF	
CCCCC/C=C\C=C\C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@@H](O)/C=C/C=C/CCCCC)[C@H](O)[C@@H](O)[C@H]1O	255275792	WHBQKCNBNMZYEO-JGYGMNGASA-N	858.975	3.429	0	1	KGAF	
Oc1ccc([C@@]23Oc4cc(O)cc(O)c4[C@@H](c4c(cc(O)c5c4O[C@H](c4cc(O)cc(O)c4)[C@@H](O)C5)O2)[C@@H]3O)cc1	257413143	FCJSPNBYCRWDHZ-VCFSXNJSSA-N	560.511	3.088	0	1	KGAF	endogenous,in-man
COCCN(c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC	299859766	YLGDWVSYXDXFHA-UHFFFAOYSA-N	584.028	3.255	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1)OCc1ccccc1	299879486	KTFPGPULCXXKSU-ZONZVBGPSA-N	537.657	3.329	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)[C@H](O)c3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	299884991	UTYDUDSENYHSIS-HOOXJESSSA-N	575.662	3.346	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(C)nc3[nH]2)NC(=O)OC(C)(C)C)cc1	586931944	HHSZPUUAWWDSPM-SFHVURJKSA-N	529.667	3.294	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	586945618	JTAWCGAMLRGACM-ZDUSSCGKSA-N	503.524	3.289	0	1	KGAF	
Cc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1Cc1ccccc1F	587293131	FHBAWMPRNCGRTR-ZRNVJYDMSA-N	647.652	3.243	0	1	KGAF	
Cn1cc([C@@]2(C(=O)N3CCCc4ccccc43)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587300654	YRAZIVLDHBBWPL-XMDHVGCFSA-N	734.758	3.263	0	1	KGAF	
O=C(CC[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)c1ccccc1	587310971	NIBXSXGUIJREBP-QPBKTWBUSA-N	654.668	3.455	0	1	KGAF	
C[C@@]1(c2cccc(-c3ccc(CC(=O)O)cc3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587321521	SWAOHOGISJJUDQ-QCHCXUROSA-N	670.667	3.105	0	1	KGAF	
COc1cccc(-n2cc([C@]3(C)c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)cn2)c1	963699232	BILCGUJPKFKDCS-FEVNIDIWSA-N	526.593	3.258	0	1	KGAF	
COCCOc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)cnc(N4CCOCC4)c3s2)c1	1772574170	MCSGRVWBINJQPY-UHFFFAOYSA-N	502.593	3.358	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCN4CCOC4=O)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772615313	NNMZBSNUWAMWOC-BGYRXZFFSA-N	684.104	3.332	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(O)c(C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O	1857589020	YNFNSJICWYNGMT-QZTJIDSGSA-N	533.578	3.375	0	1	KGAF	
CO[C@H]1[C@@H]2C[C@H]3C(C)(C)O[C@@](/C=C/C(C)(C)O)(C2=O)[C@@]32Oc3c(c(O)cc4c3C(C)(C)[C@H](C)O4)C(=O)[C@H]12	1857752104	SBHILASQBFAISW-RCASCPCHSA-N	512.599	3.489	0	1	KGAF	
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H](CC3(c4ccccc4)CCCCC3)[C@@H]2C(=O)O)ccc1O	2356371300	JAYSALFKMYYUBX-OVGKATEBSA-N	799.874	3.362	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	2356782545	FNRHVVOLOKEPPV-HBWVXJRASA-N	916.086	3.016	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@H](C)CC)NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC1=O	2356784426	OOLQVJLHQAJVTB-PZVCKTBBSA-N	795.001	3.231	0	1	KGAF	
CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C	61946968	ZEALECXNLLSYNA-XCSROIPSSA-N	518.662	3.065	0	3	KGAF	
Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O	786627	PCQNRMSDYNTMOP-URLMMPGGSA-N	570.690	3.156	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CN(c3ccccc3)C(=O)O2)cc1	14951334	IGYIMSLYOKOAJR-ZGIBFIJWSA-N	595.718	3.456	0	1	KGAF	
CCOC(=O)CCCN(C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1)C(C(=O)OCC)C(=O)OCC	27522946	PDPPCSUXTNJIFU-FMQUCBEESA-N	595.649	3.260	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](CN(C)C(=O)c2ccc3c(cnn3CCCNc3ccccn3)c2)C(=O)O)c(C)c1	27645731	PTYSBCUQKADVEM-DEOSSOPVSA-N	578.695	3.362	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	27711182	JOEKHKWIRSFSGG-ZEQRLZLVSA-N	599.681	3.073	0	1	KGAF	
COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2S(=O)(=O)N(C)C	28009153	JMKCCQXMGNDKRM-UHFFFAOYSA-N	531.594	3.415	0	1	KGAF	
CCC[C@H](C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C	28459491	GIAFMJHKTOLTOT-DCXDGPDLSA-N	753.938	3.155	0	1	KGAF	
CC(C)COC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	29346095	RUMOJKZUMOVWRI-CAUSLRQDSA-N	521.699	3.192	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCOc2ccccc2)NC1=O	36338661	HWYVSKGWENBBBO-IDSWSEBSSA-N	584.758	3.280	0	1	KGAF	
CN1CCN([C@H](C(=O)Nc2ccc(NS(C)(=O)=O)cc2C(=O)c2ccccc2)c2ccccc2)CC1	45350469	SUSNZABWYKSXAH-VWLOTQADSA-N	506.628	3.216	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O	49723172	PZCSYTKHAKPNOQ-XPMHMBLBSA-N	631.795	3.227	0	1	KGAF	
CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(-c4cc[nH]n4)c3)[C@@H]2O)c1	59048656	JVAXIHSFKUXWQI-DPQOWFAMSA-N	500.640	3.202	0	1	KGAF	
O=C(NCCCC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N1CCNCC1)OCc1ccccc1	82085055	RBQAMLCEXMZOOZ-FQEVSTJZSA-N	525.631	3.030	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82237024	ANVMSHXDUXYNNU-PKTZIBPZSA-N	505.059	3.156	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95835777	WCIPZIUGQUIAMY-KABRZNFWSA-N	655.195	3.215	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95836290	ZAXVHRFKUROQEE-WENCSYSZSA-N	631.773	3.345	0	1	KGAF	
CN[C@@H](Cc1ccccc1)C(=O)N(C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CCCCNC(=O)/C=C/c1ccc(O)cc1	96130859	IHDGRMXKGXPBRQ-SRXNWZDJSA-N	853.974	3.309	0	1	KGAF	
CN(C(=O)CCC(=O)CN)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O	96894176	OKDSNTCCQRCVQB-YKKXUYLKSA-N	774.963	3.059	0	1	KGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1	104187630	AUYVJHUZJNFHBX-LADGPHEKSA-N	515.452	3.303	0	1	KGAF	
Nc1nc(N)c2cc(Oc3ccc(CNc4ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc4)cc3)ccc2n1	169333747	VNWFGOOSDHTCHR-JOCHJYFZSA-N	530.541	3.246	0	1	KGAF	
CCc1nnc2c(C(N)=O)c(Nc3ccc(N4CCNCC4)cc3OC)nc(Cc3ccccc3Cl)n12	200873275	BJTKZKAZTYCDBP-UHFFFAOYSA-N	521.025	3.192	0	1	KGAF	
COc1ccc(Nc2cc(-c3ccc(C(=O)NCCc4cc[nH]c(=O)c4)cc3)nn3ccnc23)nc1OC	207361722	IXBCHHISGBUBFM-UHFFFAOYSA-N	511.542	3.213	0	1	KGAF	
COCCN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1	225159629	DYEPKMNCMGTGBT-HNNXBMFYSA-N	524.672	3.233	0	1	KGAF	
O=C1NCCOC(=O)[C@@H](Cc2ccc(F)cc2)CCC=CC[C@H]1CC(=O)N(CCO)Cc1ccccc1	254005356	CHFYSNYKNVURIG-LOSJGSFVSA-N	510.606	3.411	0	1	KGAF	
CN1CCN(c2ccc(C(=O)N[C@H]3CC[C@H](CCN4CCN(c5nccc6c5CCO6)CC4)CC3)cc2)CC1	261096609	FNDLZQGZKLRGIU-YOCNBXQISA-N	532.733	3.269	0	1	KGAF	
O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccnc(F)c3)cc2)C1=O	473151578	QPJZHZFBBQOUOE-UIOOFZCWSA-N	572.618	3.467	0	1	KGAF	
O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1	587182174	BCGBYEOIPBJMLO-UHFFFAOYSA-N	543.730	3.490	0	1	KGAF	
CC(C)(C)OC(=O)Nc1nccc(Cl)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283586	GZPLGDWODJGPIQ-LATSPALZSA-N	673.071	3.033	0	1	KGAF	
O=C(O)c1ccccc1[C@@]1(Cc2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287735	YZIWOGYAHUEOBO-KQIFFABSSA-N	691.085	3.386	0	1	KGAF	
Cc1nn(-c2ccccc2)c(N2CCCCC2)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587298320	LJFGAGKLIDGALP-KOKSGGSFSA-N	685.730	3.122	0	1	KGAF	
C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N4CCOCC4)cc(CN4CCOc5c(F)cc(F)cc54)c3o2)CCO1	653849286	LTEDMYALSIJUBN-QGZVFWFLSA-N	541.551	3.168	0	1	KGAF	
CCOC(=O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@H]2CN1C(=O)OC)NCC1(CCOCC1)c1ccc(OC)c(OC)c13	963188051	MRRXXUOIUXZAEY-YPDSQRELSA-N	516.635	3.371	0	1	KGAF	
CC(C)(C)CNC(=O)C[C@H](NC(=O)C1CCN(C(=O)c2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl	1772581211	PJJGNBWEEKOSAE-KYJUHHDHSA-N	704.272	3.453	0	1	KGAF	
COCC(=O)N[C@H]1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1	1857543842	ZHDNEACRUBAOJY-SFHVURJKSA-N	520.659	3.403	0	1	KGAF	
CN(C)c1cccc(OCC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2CCc3ccccc32)[C@H]2CCOC2)c1	1857635504	OMXMTJPNQPEYCZ-CZPLWICRSA-N	757.954	3.225	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1O	2356417323	XXPNPMLVHWOJCT-NYPSQJRPSA-N	520.707	3.117	0	1	KGAF	
COc1cc(CC[C@H](O)C[C@@H](CCc2ccc(O)c(OC3CCCC3)c2)OCO)cc(OCO)c1O	2356535049	MVUWODIPFAXNLW-RBBKRZOGSA-N	506.592	3.408	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2C[C@@]3(OC2(C)C)[C@H](C)C[C@H](O)[C@H](OC(C)=O)[C@]3(COC(=O)c2ccccn2)[C@H]1OC(=O)c1ccccc1	2356598263	LBABJNNECHAMDZ-QKMJOOQCSA-N	595.645	3.282	0	1	KGAF	
CCCCCc1cc(O)cc(OC(=O)c2c(CCCCC)cc(O)cc2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356617422	CDVSTZXXDMGJKX-XERRZXEISA-N	562.612	3.053	0	1	KGAF	
COc1cc2c(cc1OC(C)=O)[C@H]1c3cc(OC(C)=O)c(OC(C)=O)cc3C(=O)[C@@H](C2)[C@H]1COC(C)=O	2356637191	KELYKXIEBFGAKA-UTAZYMRLSA-N	510.495	3.151	0	1	KGAF	
CCC(=O)O[C@@H]1CC[C@]2(C)C3=CCC(=CC(=O)OCCN(C)C(C)=O)[C@H](C)[C@@H]3[C@H](O)C(=O)[C@@H]2C1(C)C	2356679208	KMOSFRBXYASUAR-ZYCDQROQSA-N	503.636	3.225	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC1=O	2356741483	RDFYNJULNCUNKD-STKQPBNXSA-N	730.951	3.039	0	1	KGAF	
C[C@]1(CO)C[C@@H]2CCC[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)[C@H](C[C@@H]5CNC(=O)C5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]2(C)[C@]13C	2356769093	YXMSNPRVOWLFSW-LDYGBEJISA-N	774.005	3.001	0	1	KGAF	
O=C(O)CNC(=O)C=CCCCCC[C@@H]1O[C@@]2(CCCCC[C@H](O)[C@@H](O)CCCCCCCOC[C@H](CO)NS(=O)(=O)O)CCC[C@H]1O2	2356789233	DAVDCTJXQUAOEC-OOXLQPCKSA-N	708.912	3.141	0	1	KGAF	
CO[C@H](c1ccccc1)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@H](C)CO)N(C)C(=O)[C@H]([C@H](O)C2=C[C@H](C)c3ccccc32)NC(=O)[C@H]([C@H](C)C=C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O	2356791790	IYNNEWJTIPVFHJ-RVOBAJAMSA-N	972.238	3.370	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)O3)cc1	95662308	YLZPYRGVLPKCNQ-UNVFRBQDSA-N	518.614	3.073	0	3	KGAF	
NC1=[N+](Cc2ccccc2)[C@H](Cc2ccccc2)[C@@H]2C(=C3CCCC[C@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)N1	263590734	MJRYZXQGGKXDSB-LSMIHOHGSA-O	533.656	3.467	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(N)=O)ccc1O2	768087	TUPWGDYXTYGKEJ-HYBUGGRVSA-N	509.578	3.451	0	1	KGAF	
O=C1C[C@H](COCc2ccccc2)NC(=O)C[C@H](COCc2ccccc2)NC(=O)C[C@H](COCc2ccccc2)N1	6041187	VUKURJNDEHKATH-IDZRBWSNSA-N	573.690	3.275	0	1	KGAF	
NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	28761548	ZMSAGJWMPYKHKK-FULLSBAXSA-N	609.616	3.446	0	1	KGAF	
O=C(Oc1ccccc1)[C@@H]1C[C@]2(CO)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@H]1c1ccco1	36348528	FWCXYHVYHGSMPI-FIYSCABWSA-N	502.567	3.371	0	1	KGAF	
CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)[C@H](c1ccc(F)c(F)c1)N1CCN(S(C)(=O)=O)CC1=O	42963808	RATQHHUOBPYUKD-NDEPHWFRSA-N	622.710	3.009	0	1	KGAF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(CN2CCOCC2)cc1	43278807	COLYYHZUZZINIF-CEJQVZHGSA-N	565.707	3.479	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@H]1NC(=O)[C@H]2C3CCC(CC3)N2C1=O	49637681	OZQNRPOHMYPZKM-RJBXTUOWSA-N	702.856	3.250	0	1	KGAF	
Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]32)ccc1F	53227591	KSLLJELXHJQTBA-FACYHLHNSA-N	574.656	3.288	0	1	KGAF	
CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCCN)CN3c2ccccc2)cc1	66259800	LWOHMLRAMXHLMP-UHFFFAOYSA-N	519.690	3.120	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](C(C)C)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O	82236176	RZTGFRGAFUGHGA-BUALBWRZSA-N	520.674	3.425	0	1	KGAF	
COc1ccc2c(c1)c(CC(=O)NCCN1CCOCC1)c(C)n2C(=O)c1ccc(Br)cc1	84688954	IBDSQOPGNRXMSK-UHFFFAOYSA-N	514.420	3.400	0	1	KGAF	
COc1ccc(OCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3ncsc3c2)cc1OC	84708740	WMMCUKFDSUJWAI-IBGZPJMESA-N	506.602	3.479	0	1	KGAF	
CC[C@H](O)[C@@H]1[C@H]2CC[C@H](c3ccccc3)[C@H]2C[C@H]2[C@@H]3C(=CCCN12)O/C(=C1/OC(=O)C(CO)=C1OC)[C@H]3CO	85532334	XZPGZUDLMJNSEP-XFVCUSNPSA-N	537.653	3.214	0	1	KGAF	biogenic,in-vitro
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCNCc2ccnc3ccccc23)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95542980	MNRCIGKUBLLYDW-DWJSTEOCSA-N	757.966	3.431	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95571343	YFCVYZPKCSKPDI-UMQWNRPGSA-N	619.737	3.096	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95825904	VFBXZESSZXKRAU-IHMCZWCLSA-N	597.709	3.477	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95835891	SRMOBIZRJZUISC-ROKPMTFOSA-N	546.690	3.066	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CCN(C(=O)C2CCOCC2)CC1	95868848	RMVIFTWNUTWRTG-QFIPXVFZSA-N	510.660	3.469	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1	95893154	WOMWNJCZYVCUPK-GZGNHOFSSA-N	509.603	3.377	0	1	KGAF	
Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O	96226254	BGEFPQTXZJNKSN-GFBIMRMFSA-N	607.756	3.426	0	1	KGAF	
CC(=O)N1[C@H]2CC[C@H]1CN(C(=O)OC1([C@H]3CO[C@H](C)[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2	101860124	BCZUKWJVRHFSHF-PJVFYWIPSA-N	552.093	3.261	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	102782550	KUHHPXKBTRWVPB-HRCSDXIJSA-N	574.552	3.134	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104346757	DUZFVZIGEWKQEG-KGPYPHOUSA-N	639.819	3.423	0	1	KGAF	
CC(C)CN(Cc1ccc(N[C@@H]2CCN(S(C)(=O)=O)C[C@@H]2F)cc1)S(=O)(=O)Cc1ccccc1	147291555	LITKZSFMHOJVAS-BJKOFHAPSA-N	511.685	3.459	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)Cc2ccccc2)C(=O)[C@H]2CC[C@H](N2)C(=O)N[C@H](C(C)C)[C@H](C)C(=O)O[C@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)C)C(=O)N1C	169357216	VMYGGVVECNLRDR-QIQDGERDSA-N	893.136	3.185	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C)CC)Oc2ccc(OC)c(c2)/C=C\NC1=O	238773917	CJPXTIQVDVNIPQ-ZTNDOOKBSA-N	627.827	3.182	0	1	KGAF	
COC(=O)[C@]1(C)[C@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]3[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@]4(C)[C@H](c5ccoc5)CC(=O)[C@@H]4[C@]3(C)[C@H](O)C[C@H]21	255204660	CWTDSZFZZNGELD-YMRRSPNISA-N	660.757	3.357	0	1	KGAF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1	255265903	SOEBXBQCTCBBNC-VXIKNOHZSA-N	604.781	3.009	0	1	KGAF	
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@@]231	257489653	NAIODHJWOHMDJX-FHDATYTNSA-N	507.627	3.061	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(N3CCN(C)CC3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204983	MUUUINZCVWNNKS-VLKRCARLSA-N	629.762	3.336	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)ccc2OCc2ccccn2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587284435	YKIJNOURBWRABG-CUOCVEGISA-N	708.514	3.374	0	1	KGAF	
CCOC(=O)[C@@H](CC)[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291009	XPQFRRMGQPMDEA-DTWWDXEZSA-N	704.647	3.400	0	1	KGAF	
COC1=C(c2ccccc2)Oc2ccccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587313161	ADHVTDRSSWYIMF-UOEFPVMLSA-N	668.651	3.199	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccc(O)cc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587316617	RFAMKXWUUVDVNO-CYMJBIMMSA-N	614.603	3.010	0	1	KGAF	
Nc1sc2c(c1[C@]1(c3ccc(Cl)cn3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCC2	587319041	KTSVBCFGWAKXSY-ARWXIJHESA-N	695.146	3.021	0	1	KGAF	
C[C@@H]1c2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CCN1S(C)(=O)=O	1772583935	WWPMMCYXCUAIQH-CYBMUJFWSA-N	517.549	3.358	0	1	KGAF	
c1ccc(CN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)Cc2ccccn2)nc1	1857586759	AXXQBIPPXRBVCU-UHFFFAOYSA-N	501.723	3.044	0	1	KGAF	
COc1cc(C(=O)N2CCC(O)CC2)ccc1N=c1ccc2c([nH]1)N(C1CCCCC1)[C@H](C)C(=O)N2C	1857602500	YFDCRPUOAPKOIE-GOSISDBHSA-N	507.635	3.357	0	1	KGAF	
Cc1ccc([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc1Cc1cc2c(s1)CCN(C(=O)C1CCCC1)C2	1857767624	JQBDRMKUGFTJNB-ZGLCYIBRSA-N	503.636	3.214	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@@]6(O)[C@@H]5CC[C@@]4(O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O	2356668221	HZNZWAPQMPCEHW-SLVVIELJSA-N	664.833	3.135	0	1	KGAF	
CC1=CC=C[C@H](O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)C=CC(=O)NCC=C1	2356696841	VWMQPPPXWRFZID-YZIHRLCOSA-N	509.603	3.256	0	1	KGAF	
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc4c(c3)OCO4)c(OC)c1)N[C@@]2(CC(C)C)C(=O)OC	36386437	DAOYLIWJZNBTLZ-CBUXHAPBSA-N	508.571	3.314	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	66124062	AKYRYXHTEYSMKV-HOOSLVGPSA-N	611.739	3.229	0	3	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2c(NC(=O)NC3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	72135067	XWEJJNXHDDHVPJ-HOOSLVGPSA-N	591.731	3.286	0	3	KGAF	
CC(C)[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1	95570700	WQBHYZLXOZWOME-SANMLTNESA-N	552.632	3.319	0	3	KGAF	
CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CN1CCCCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28107339	XICFXUPHXZNGBI-LOSJGSFVSA-N	546.624	3.219	0	1	KGAF	
O=c1c2[nH]c(Cc3ccc(NS(=O)(=O)c4cccnc4)cc3)nc2n(CC2CC2)c(=O)n1Cc1ccccc1F	28708911	YHOIVHSSQFCUQM-UHFFFAOYSA-N	560.611	3.270	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N3CCC(OC)CC3)cc(-c3ccccc3)n2)CC1	49762566	JPLLYXJQZYZORQ-MHZLTWQESA-N	651.761	3.434	0	1	KGAF	
COc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCc2ccc(OC)c(OC)c2)c1	49888849	JZYOGESHSVPWRQ-VWLOTQADSA-N	576.646	3.339	0	1	KGAF	
Cc1nc(NCc2ccc(OC(F)(F)F)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1	84688525	NNJXOWHZABUVGD-XQJRBRMLSA-N	562.574	3.482	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2[C@@H](O[C@H]3CC=C(C(=O)O)C(=O)N3C)[C@]3(OC2(C)C)[C@@](C)(O)CCC[C@@]3(C)[C@H]1OCc1ccccc1	95485996	QSXDUAFEQVYDGG-ZDVWHAJLSA-N	571.667	3.207	0	1	KGAF	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95537849	WIOLZBJHNBDQLE-KFIZHRIMSA-N	843.954	3.319	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	95556950	QHSSQFJZPOJIOL-CDTAUBPISA-N	559.707	3.459	0	1	KGAF	
O=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3cc4ccccc4cn3)CC2)c2ccccn2c1=O	95559784	FOQMVKNXEUJYCI-BDYUSTAISA-N	511.626	3.203	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C	95693211	WKDBULKSLWTRKP-LGVUCKNBSA-N	524.662	3.453	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95703007	JTXQLQOSVDZCLU-DPOKWSEZSA-N	533.585	3.256	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1	95772488	FZDXLENYXHKFRO-RYTUXRKISA-N	629.736	3.414	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95847724	DTEXLAAZNSIQKQ-HQWTYURQSA-N	600.694	3.173	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95861020	CZAFVARVLMUHDY-VKIDHGPPSA-N	605.710	3.167	0	1	KGAF	
C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@@H](CCCCCCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN)NC1=O	96131209	BANRIDLUSUCXCO-HLEGKGAGSA-N	823.052	3.424	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC[C@]2(C(=O)O)C[C@@H]1O	100829683	JAJHTUPNVRLALX-YZZIQOFQSA-N	650.850	3.001	0	1	KGAF	endogenous,in-man
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN	104356850	PRCOKMCFNFBNQS-QUURXOELSA-N	550.144	3.265	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548319	YXYXCHWJAAYWFX-RPBOFIJWSA-N	541.645	3.423	0	1	KGAF	
NCCN(CCO)CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1	104961129	QCMHHRHMHQFFBX-QHCPKHFHSA-N	563.145	3.292	0	1	KGAF	
CCN(CC)CCCNc1nc(N2CCN(C(=O)c3ccc4[nH]nnc4c3)CC2)nc2cc(OC)c(OC)cc12	105116295	KQNDZJJGPVPPPT-UHFFFAOYSA-N	547.664	3.025	0	1	KGAF	
Cc1nc(-c2cc([C@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c2nc[nH]c2n1	113153740	XWPVKPRAGKQVLD-ZDUSSCGKSA-N	544.041	3.280	0	1	KGAF	
NCCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1	169349243	FDBAKQVBPQKPKG-SZAHLOSFSA-N	765.941	3.220	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C/CCCCN(C)C(=O)N4C3)nc(-c3cccc(C)n3)nc2c1C	169357844	VHUAAFCMNYCPLH-PUWTWUHJSA-N	717.849	3.414	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1	222079178	GQOVOCBOEOMJJV-QHCPKHFHSA-N	668.697	3.166	0	1	KGAF	
CC(=O)O[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)C(C)(C)O	255272464	UZEXOBONTMUHPX-WUJGWJQPSA-N	680.876	3.404	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc3ncccc3c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587126415	JXYQTOFOBKNUNI-YDPTYEFTSA-N	888.861	3.253	0	1	KGAF	
N[C@@H](N=O)c1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1	587180870	QWILMYUCGIJQRS-ABAIWWIYSA-N	563.137	3.444	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(NC(N)=O)cc4)nc3c2)c(=O)n(-c2ccccc2)n1C	587244218	YJSMOZRPMCOTGT-UHFFFAOYSA-N	517.571	3.319	0	1	KGAF	
CCNC(=O)c1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1F	587291396	PNLNFUDJRKWRIQ-QCFFNCGBSA-N	687.673	3.193	0	1	KGAF	
O=Cc1ccc(OCCCOc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587308488	OLKZXZDDMVNFFA-ZDRCRRGJSA-N	700.693	3.298	0	1	KGAF	
Cc1nn(Cc2ccccc2Cl)c(SCC(=O)O)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314174	JZVFQNIOPDSLEI-ZKFHJUDYSA-N	741.171	3.021	0	1	KGAF	
C[C@]1(c2cc3ccccc3s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318074	FZTRRKTYRZLIOE-SWFBOSMFSA-N	592.622	3.026	0	1	KGAF	
Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)C(=O)N2C)o1	587338628	UETDMYGMIDSBMQ-CDLSOSGVSA-N	672.645	3.224	0	1	KGAF	
CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCc1nc2ccccc2s1)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc2ccc3c(CC(N)=O)cc(=O)oc3c2)C[C@@H]2CCCC[C@H]21	1857560828	GUAUVZBKZYTPOC-NWUSVTLUSA-N	945.116	3.368	0	1	KGAF	
CC[C@@H](C=C[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C	2356285625	ATYJTMHKKALSMT-XPEAQWJZSA-N	736.984	3.449	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O)[C@H](CC(=O)O)Cc1cc[nH]c(=N)c1	2356293886	LUDNGCUFGCJAIQ-LBHUPCFGSA-N	655.745	3.147	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccoc3)C[C@H]3[C@H](OC(=O)c4ccccc4)[C@@]1(OC3(C)C)[C@](C)(O)C[C@@H](OC(C)=O)[C@@H]2OC(C)=O	2356570907	ZOEKVOBAKUWQID-KVFOAMMESA-N	642.654	3.166	0	1	KGAF	
CNC[C@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3C=CN=C3[C@@H]2c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356832675	JVZWSKISOYFZOQ-VNKWCHMYSA-N	753.761	3.281	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H](CCc1cc(OCCO)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)[C@H]1CCCCC[C@H](CO)C1	2356872609	LRNQLLNAKOCGKS-OLAVNICZSA-N	573.707	3.477	0	1	KGAF	
O=C(C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1cccc(C(F)(F)F)c1	199718309	RBLUXXFEMQJIOG-UHFFFAOYSA-N	510.412	3.320	0	3	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	788119	VVXFGQJNAIQNLV-BVAGGSTKSA-N	554.663	3.415	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1[P@@](=O)(OC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)NCC(C)C	26000239	CQUPDLMNSMWCST-SNIAYASCSA-N	694.811	3.047	0	1	KGAF	
N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C/C1CCCCC1)[C@@H](O)CCCC(=O)O)C(=O)NCC(=O)O	26503372	JHPQQRVMSCAIJZ-WTDWNZDOSA-N	508.681	3.427	0	1	KGAF	
CCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1OCc1nn[nH]n1)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2	29464255	DKZVMSFPFHQYJP-IZLXSDGUSA-N	545.552	3.494	0	1	KGAF	
CC(C)C[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1	40465373	YMMVOCNEPCQXEN-ZCYQVOJMSA-N	534.698	3.388	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(COC)CC3)cc(-c3ccccc3)n2)CC1	49710985	UCULDTFOYJHMDA-MHZLTWQESA-N	639.750	3.240	0	1	KGAF	
CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)NC(=O)OCc1ccccc1	49780101	QVPGEMHCFQRUMH-ITTWVRGASA-N	680.865	3.138	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1	82236751	HCOIXJCNLLKBOR-BJKOFHAPSA-N	527.065	3.353	0	1	KGAF	
C[C@H]1CC[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@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2[C@@]1(C)O	85640307	RRIMLWHUVCZACL-DPKGZWDRSA-N	634.851	3.463	0	1	KGAF	in-man
COC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)(O)O2)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O	95581697	NLTYHOPSDHTAQS-ISCRSJHHSA-N	610.556	3.184	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C	95606279	DLVFMDJVJLFXDL-KRZOFHJTSA-N	860.107	3.178	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1	95609625	ULHWJFTZJZSPCG-ZJKZPDEISA-N	762.953	3.097	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C	95689486	XWLPDPDFVWQKHJ-UMEGOILYSA-N	525.650	3.225	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O	95850816	SAZGMMZFLXOKSB-JVAFGIKQSA-N	546.624	3.384	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc2ccccc12	95860633	XVJRXGRWNAMAGP-DFIYOIEZSA-N	508.623	3.120	0	1	KGAF	
CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95899017	WFGAJOALFFTPKS-JLHGSKIFSA-N	553.530	3.337	0	1	KGAF	
O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2ncccc2c1=O)c1ccc(N2CCOCC2)nc1	96170098	HPSQRKKBPYPIRA-UHFFFAOYSA-N	508.538	3.202	0	1	KGAF	
NC(=O)O[C@]12CC3C[C@@H](C1)[C@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2	100628275	ZITGSFMQLULKNE-VMMILGRSSA-N	635.791	3.406	0	1	KGAF	
COCc1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCc5c(cccc5-c5ccccn5)C4)c[nH]c23)n1	165607134	IANRQRCNHPXNIF-UHFFFAOYSA-N	523.553	3.128	0	1	KGAF	
COc1cc(/C=C/C(=O)N2CCN(C3=NC(=O)[C@@H](c4ccccc4)O3)CC2)cc(Br)c1OC	169346481	WQHYCOMPAGIASB-MHNQQFQPSA-N	514.376	3.278	0	1	KGAF	
CC(C)=CCC[C@](C)(O)[C@H]1[C@@H](O)C[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	255287665	ZRGHNDNHXKDPQF-FVKZMCELSA-N	638.883	3.296	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4cnc([C@@H](C)O)s4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587021742	KKXODRNQMGSEQB-CQSZACIVSA-N	510.601	3.338	0	1	KGAF	
CC(C)Oc1ccc(Cl)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287144	VOFHAEJHEDONTD-QYTFUOJBSA-N	615.031	3.078	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(I)=COc4ccc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295328	RDASTQRYWLPZNK-BVNWBABPSA-N	767.319	3.223	0	1	KGAF	
CC(C)(C)c1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309139	AZIHDWUFEJQCOW-NZYLAUOXSA-N	592.641	3.109	0	1	KGAF	
COC(=O)c1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1	587315705	ACAPXDDVYPWKRF-IMNGYTSMSA-N	662.669	3.152	0	1	KGAF	
Cc1ccc(C)c(-c2csc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)n2)c1	587321967	ULPRESOSMZISAM-QSPQLFMXSA-N	633.675	3.378	0	1	KGAF	
NNc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)C2)cc1	587657931	GMLSIMWDOMUYTG-QGZVFWFLSA-N	539.564	3.368	0	1	KGAF	
C=c1[nH]c2n(c1=O)C=C(c1ccc(OCCN(C(N)=S)c3c(O)ccc4c3Oc3cc(O)ccc3[C@@H]4c3ccccc3C(=O)O)cc1)NC=2	957877287	NLTRCBNXVIGJJE-HKBQPEDESA-N	675.723	3.408	0	1	KGAF	
CC(C)c1cc(NC2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1	1772573815	MVKOTOIZJGYESI-UHFFFAOYSA-N	512.751	3.260	0	1	KGAF	
CS(=O)(=O)NC[C@H]1N[C@@H](CNC(=O)c2ccc(Cl)cc2Cl)CCN(Cc2ccc(Cl)cc2Cl)C1=O	1772646635	CDZXFFDVSDIEBP-OXQOHEQNSA-N	582.337	3.339	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cc(N6CCNCC6)ncn5)CC4)cc3n2)cc1Cl	1857591496	SARKWJCEWMLWMK-UHFFFAOYSA-N	535.052	3.198	0	1	KGAF	
CO[C@H]1CC(=O)C[C@](C)(O)C(=O)Nc2cc(O)cc3c2O[C@H]([C@@H](C)C=C(C)[C@@H]1OC(=N)O)[C@@H](OC)C[C@H](C)C3	1857742407	VUEYGLBTPNFKRZ-UTWWCPEBSA-N	548.633	3.265	0	1	KGAF	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OS(=O)(=O)NC(=O)[C@@H](O)CC(C)C	1857767358	RNSJFYVIFGMLJO-KRWDZBQOSA-N	512.947	3.321	0	1	KGAF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C[C@H](C2=C[C](N)NC=C2CC(=O)N2CCC2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356310971	YOXQLNZQHGGPST-BJEYHHSBSA-N	586.665	3.157	0	1	KGAF	
C[C@@H](CCC[C@H](CO)COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356374915	KAOLEMQCYWHOJQ-SWJPZHSASA-N	532.740	3.182	0	1	KGAF	
CC(C)=CCC[C@](C)(O[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[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)[C@@H]3CC[C@@]12C	2356379999	NUWZVUKAGIYNSQ-ULQMFNOPSA-N	769.026	3.177	0	1	KGAF	
CC(=O)O[C@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C	2356631311	YHRMXSUWBSIQGK-AFGZDFPLSA-N	554.680	3.458	0	1	KGAF	
COc1c2c(c(C)c3c1[C@H](OC(C)=O)[C@@H]1[C@](C)(C[C@@H](O)[C@@]45O[C@@](OC)(CC[C@@]14C)OC5(C)C)O3)COC2=O	2356717231	LAWHMUYVIUCKNM-CQCHFMHOSA-N	532.586	3.475	0	1	KGAF	
COC(=O)[C@H](CCSC)NC(=O)CCCNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356761276	UDLDUKCHVHXFRA-VWNXMTODSA-N	615.749	3.466	0	1	KGAF	
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	2356765734	LQAIEYRVGGDQAO-IWHLBADBSA-N	778.856	3.346	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O	64712214	RNGBIRVCMGFLJR-FASDWUOMSA-N	542.673	3.246	0	3	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95567239	YFTRPLDSKVYZRV-FUMQJTLXSA-N	615.709	3.485	0	3	KGAF	
COC(=O)[C@@]12C[C@@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2	95604590	VZUOTWHTJONHIK-KPURRNSFSA-N	509.647	3.417	0	3	KGAF	
CCNC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1	13975351	LAPDOBVFPRPNFV-PMACEKPBSA-N	503.529	3.367	0	1	KGAF	
CC[C@H](C)[C@H](N)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1C(=O)O	14439662	NBHDIKSJKKZUEO-KMAVCZJNSA-N	524.662	3.297	0	1	KGAF	biogenic
CCO/C(O)=C1\C(COCCNC(=O)c2ccc(=O)[nH]c2)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	27648109	VPFSUHBKTYEFMO-NJGKLKBPSA-N	529.977	3.266	0	1	KGAF	
Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(=O)nc1N1CCC(Cc2nc3ccccc3[nH]2)CC1	29411061	SLJJPVPHANINPC-DEOSSOPVSA-N	544.612	3.267	0	1	KGAF	
CCO/C(O)=C1\C(COCCN2CC(=O)N(C)C2=O)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	29481506	QGIJKBFOPPBJJL-SSRRSSPNSA-N	505.955	3.042	0	1	KGAF	
CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2N2C(=O)c3ccccc3N[C@@H]12	29565265	LXUXDMHTARRYLX-SZHSWQLASA-N	537.620	3.166	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(C)=O)CC3)cc(-c3ccccc3)n2)CC1	49746346	VQUIRSILZWAWHP-NDEPHWFRSA-N	651.761	3.430	0	1	KGAF	
CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCc3c(ccc4[nH]ncc34)O2)C1)S(=O)(=O)c1c(C)cccc1C	71317736	ZSKFBGIRLVOQAD-IADCTJSHSA-N	556.729	3.428	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@]3(OC2(C)C)[C@@](C)(O)CC[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1	72173566	GTTSSNILRZPHSK-RSCAUIJKSA-N	595.645	3.425	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccncc4)CC3)nc(NCc3ccccc3)c2cc1OC	82119041	GHDMFQHQVGLRDB-UHFFFAOYSA-N	527.629	3.206	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1	82235534	TZONAIMOKIFHJJ-FGCOXFRFSA-N	500.684	3.385	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95846819	FKANFRXLPYFSCC-BUEREQSYSA-N	617.746	3.037	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CCN(C(=O)c2ccncc2)CC1	95868538	KUVIWGDWBSXSAM-DEOSSOPVSA-N	511.582	3.330	0	1	KGAF	
CCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccc3c(c1)OCO3)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95868806	FQXHOLKOLBNYJX-HSZRJFAPSA-N	541.670	3.148	0	1	KGAF	
COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1	95887091	VCZWBEHYTKZVKP-QOYWPIMFSA-N	573.495	3.007	0	1	KGAF	
COc1ccc(C[C@H]2C(=S)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=S)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1	96902366	UDTKNBIHPACFPM-FEZMQHRXSA-N	803.020	3.448	0	1	KGAF	
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](OCCCCc3ccc4ccccc4c3)[C@H]2O)[C@H](N)[C@@H](OCCCCc2ccc3ccccc3c2)[C@@H]1O	96932611	QKYDVHKVFANLIK-HFUCYITCSA-N	686.894	3.285	0	1	KGAF	
CCN[C@H]1CC(=O)N([C@H]2C[C@@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	100014251	WQYLWNQAMGCVOP-YLEGEFTOSA-N	527.731	3.228	0	1	KGAF	
CS(=O)(=O)NC(=O)[C@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1	101069484	OWZMXGWNSWZOSE-ISXFXILCSA-N	571.593	3.467	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104645804	HLVDYSISINBXSG-GMAHTHKFSA-N	502.633	3.382	0	1	KGAF	
Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@@H]4CN(C(=O)[C@@]5(O)CCN(C(=O)OC(C)(C)C)C5)C[C@@H]4C3)nc21	145154511	KCMZRNMCBHBCHT-WAPJKPAKSA-N	539.677	3.015	0	1	KGAF	
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O	150617079	WBXBKVYMRYRMSJ-JMGPNUDFSA-N	644.622	3.103	0	1	KGAF	
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(I)c3)OCCCCOc3ccccc3C(=O)N2)CC1	205117315	HDNLKKSFHJFVFA-IBGZPJMESA-N	545.377	3.356	0	1	KGAF	
COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](NCC4CC4)c4ccsc4)CC3)nc2c(F)c1OC	210879167	ZZTFYCKKXADFIO-GOSISDBHSA-N	514.627	3.209	0	1	KGAF	
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	238739813	APTNOIWSCDBIAS-PCXQIARBSA-N	520.707	3.120	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)/C=C\c3ccccc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@H](O)[C@H]2OCc1ccccc1)[C@H]3O	238757465	ZGXXBIDDOHJYQI-XUMFEPTCSA-N	580.674	3.191	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC)Oc2ccc(OC)c(c2)/C=C\NC1=O	238775015	SNWHKTIWFKSSGY-HGKKYJJTSA-N	681.834	3.233	0	1	KGAF	
COC(=O)[C@@]12CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1C[C@](C)(C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CC2	255192549	AFBIXSHWUSHOGY-NVFPOENHSA-N	778.977	3.136	0	1	KGAF	
C/C=C(/C)C(=O)O[C@H]1[C@H](Oc2c(C(C)C)ccc(C)c2O)O[C@H](C)[C@@H](OC(=O)/C(C)=C\C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]1O	255260684	QEVIDQMCJLGZGX-MHMICXJBSA-N	664.745	3.487	0	1	KGAF	
CC[C@H](O)C[C@H]1CCC[C@]2(C[C@H]3OC(=O)/C=C/[C@](C)(O)[C@H](O)[C@H](C)[C@@H](O)[C@@H](O)[C@@H](O)[C@](C)(O)CCCCC/C=C/[C@H]4CC(C)(C)O[C@@]4(O)C[C@@H](O2)[C@H]3C)O1	255286574	ZACXIZMUUXGJHL-GODMPUOJSA-N	770.998	3.302	0	1	KGAF	
CCN1C[C@@]2(COC(=O)c3ccc(N4C(=O)C[C@H](C)C4=O)cc3)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](OC)[C@H]32)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1	263638682	WMFKHWGJHAYWLJ-GRQHFWCPSA-N	772.892	3.246	0	1	KGAF	
CO[C@H]1C=CC=C(C)C(=O)Nc2cc(O)c(N)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O	299811753	OLZVLNRBIKBPIX-NEGVDHAJSA-N	547.649	3.141	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299887414	YUNXTNFTMZNEBW-ZGFBMJKBSA-N	517.667	3.097	0	1	KGAF	
COc1cc2c(cc1Nc1ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]1)CCNC(=O)C2	473135348	OIPVNLQCUGTYJW-UHFFFAOYSA-N	516.023	3.445	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cnc(C(F)(F)F)[nH]c-3n2)NC(=O)OC(C)(C)C)cc1	586932374	OCEAOXWPIUNWOL-HNNXBMFYSA-N	584.625	3.351	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc3nc(O)[nH]c3cc2[nH]1	587181367	YVNOQEQNQRVOFW-SECBINFHSA-N	561.121	3.302	0	1	KGAF	
C[C@H](c1ccc(C(F)(F)F)cc1)[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288530	JHGLCSINDSJLPI-PXWAVQGDSA-N	618.557	3.087	0	1	KGAF	
C[C@H]1CSc2ccc(Cl)cc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587319262	MEJIEAQSMDMRCX-VPEMPAKASA-N	629.083	3.187	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC	587756066	CRQMJTWAUNSFEZ-NPMABZOXSA-N	517.355	3.231	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3ccccc3OCC=CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C	1857654332	BDQZJJKHJVKGGB-DJXUGFKLSA-N	855.931	3.187	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@@H](C)O)c3)O2)cc(OC)c1O	2356294012	RSOLNRXNQGGUIZ-AIKSBSAISA-N	654.805	3.424	0	1	KGAF	
CCC1([C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@H](O)C(=O)O)C2=C3[C@@H](C=C(Cc4ccncc4)CC34CCCC4)C(=O)O2)CCCC1	2356344483	KRDDQHZTYSKLAL-KSXFUXJMSA-N	712.866	3.210	0	1	KGAF	
O=C1N[C@H](Cc2cccc(F)c2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6cccc(F)c6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]12	2356375891	LKFXJJREUYVLMF-SXJAIGIASA-N	700.746	3.328	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@H]3CC[C@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@@]54O)C3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	2356448210	UMPSALOXRRADAP-RTCFGXQKSA-N	742.859	3.416	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)C1	2356458595	OPLOVLRXJSYWJZ-DXXALPQUSA-N	550.096	3.369	0	1	KGAF	
CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(CO)CC[C@@]12C	2356472396	WCKZLYQEEPCCGL-GXIGORAOSA-N	636.867	3.073	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)[C@@H]4CCOCC45CCCC5)[C@@H](O)[C@H]3O)c2c1O	2356510725	JIBBJONESPBTGE-KSCTWUSASA-N	632.703	3.022	0	1	KGAF	
CC(=CC=CC[C@H](O)C[C@@H]1CCC[C@H]2O[C@@](O)(CC[C@H]3CC[C@@H](O3)C(=O)O1)[C@H](O)[C@H](O)[C@@H]2C)CC=CC=CCCO	2356586651	JJIXDMGVTIOVNJ-UGMMZUKFSA-N	578.743	3.384	0	1	KGAF	
CCCC[C@@H](O)C[C@H](CCCCCCCCCCC(=O)c1c(O)cc(O)cc1O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356655325	AUIAPTZZCKLELT-UHRMVDBRSA-N	586.719	3.013	0	1	KGAF	
CCCC[C@@H]1C(=O)O[C@H]([C@H](C)[C@H](O)CCCNC(=N)N)[C@H](C)C=C(C)CCCC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@H](O)C=C(C)[C@H](O)C[C@H](O)CCC[C@H](O)CC[C@@H](C)[C@H]1O	2356702957	DZHBSACGXURSOI-KOTNSNCRSA-N	918.264	3.214	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H](O)[C@@H](C)O[C@H]1[C@]1(C)C(=O)C2=NC1=CC1=NC(=CC3=NC(=CC4=NC(=C2)C(C)=C4)[C@](C)([C@H]2O[C@@H](C)[C@@H](O)C[C@H]2OC(C)=O)C3=O)C=C1C	2356854690	RRKAZCFESTZESS-SNKMESBDSA-N	740.810	3.337	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](CCSC)NC1=O)C(=O)O	2356862007	UVYPXLQJIYVPPA-BAHKIWNRSA-N	900.178	3.212	0	1	KGAF	
CC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@](C)(OC(=O)c3ccccc3)C[C@@]2(OC(C)=O)C(=O)[C@]2(C)OC[C@]13[C@H](OC(C)=O)C=C[C@H](C(C)(C)OC(C)=O)[C@@H]23	2356866487	VNPGDSQQFDEFHO-GJRDZWGISA-N	712.745	3.221	0	1	KGAF	
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	72137819	VKJLHZZPVLQJKG-OXPHXKODSA-N	506.724	3.026	0	3	KGAF	
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	95546080	DBXFAPJCZABTDR-QJHUAYQPSA-N	831.912	3.388	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](NCCCN1CCCC1=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2	2491839	AWYFGPGQPLSNFG-SANMLTNESA-N	533.673	3.006	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N[C@@H](CO)c4ccccc4)cc3)cc2n(CCC)c1=O	13678884	QEQAXSIWNYJIDR-QHCPKHFHSA-N	504.587	3.207	0	1	KGAF	
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1	16052447	FGPQFSNHIAFDDH-VSTDWJMWSA-N	547.743	3.438	0	1	KGAF	in-vitro
CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1	27992910	UHBKNSOVBQQMQP-HJOGWXRNSA-N	688.681	3.004	0	1	KGAF	
COc1cc2c(Nc3ncc(CC(=O)Nc4ccccc4C(N)=O)s3)ncnc2cc1OCCCN1CCC[C@H]1CO	28568043	WCRZKNCQZBPXIT-SFHVURJKSA-N	591.694	3.344	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]3O[C@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)CCNC2=O)cc1	29488186	GSEOUHKVJXZNML-QRVXCPGCSA-N	605.732	3.408	0	1	KGAF	
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)OCC	29567763	JCVOQMKUHSUGEJ-WDJPJFJCSA-N	526.630	3.063	0	1	KGAF	
CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)OCC	36222705	JCVOQMKUHSUGEJ-YGOYIFOWSA-N	526.630	3.063	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3cc(Cl)ccc3OC)nc(NC[C@H](C)O)c2cc1OC	82118150	PPGNYXIHKSTDBF-HNNXBMFYSA-N	518.014	3.310	0	1	KGAF	
COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC	82119629	PNJQLZOKDPIAFB-UHFFFAOYSA-N	501.547	3.104	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4nccs4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	95608654	DUEJQJCIWQIRDR-LGWHVRCCSA-N	755.032	3.491	0	1	KGAF	
Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O	96226252	BGEFPQTXZJNKSN-VXTAKYERSA-N	607.756	3.426	0	1	KGAF	
C[C@@H]1CC(=O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1	96902872	FBOPGHQKNYRDIL-RIHGWFIWSA-N	516.631	3.030	0	1	KGAF	
COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3[C@H](OC(C)=O)[C@H](OC(=O)c4ccccc4)[C@@H](C2)N3C)cc(OC)c1OC	101558026	GNYNJIIKCOEBRO-RQCRUSMZSA-N	539.581	3.271	0	1	KGAF	
CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(C(N)=O)(C6)C5)c4ccccc43)cc2)CC1	101676290	HWRSTJLFROXQGG-KQSOTGKISA-N	592.766	3.116	0	1	KGAF	
NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2	149889313	VGRMDZFBZNHDLZ-UHFFFAOYSA-N	521.986	3.290	0	1	KGAF	
COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl	215332403	PEWCUEKNYZSVSW-HOCLYGCPSA-N	514.913	3.248	0	1	KGAF	in-vitro
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2C[C@H]4C[C@@H]4C2)CC3)cn1	261188330	YFNHCVTWDGPPQJ-SFUJYVBYSA-N	506.672	3.370	0	1	KGAF	
COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC	299880537	MLRBIXLJJWKHBY-AQKFKSFVSA-N	516.938	3.142	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(O)cc2[nH]1	587178972	AMNGZOJMOKYOLQ-LLVKDONJSA-N	521.096	3.426	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccccc4F)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293233	GROBJAQLRODRRM-JQEKMVKZSA-N	606.555	3.036	0	1	KGAF	
COc1ccc([C@]2(CCC(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587307474	MXUJIBYSMBFQEP-WVTCYKEDSA-N	622.667	3.236	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Oc4ccccc4)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317937	YPICKTWDAPMFTB-BQLNHVHYSA-N	604.564	3.023	0	1	KGAF	
O=C(O)c1ccc(-c2cccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587322302	WCGVKDWBYMEDBT-XPIHEAMSSA-N	642.613	3.002	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2nc4ccc(Br)cc4s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587322421	VOSVXBPGSLSQNT-HYUHBNGUSA-N	658.479	3.009	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@@H]1C(=O)OC	587473918	AHFCZTROVQEBPV-RNWIMVQKSA-N	551.596	3.166	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)n1ncc2ccc(Cl)cc2c1=O	587654288	REWJFFLKHAZUDP-IPJJNNNSSA-N	520.055	3.093	0	1	KGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@](c3cccc(CN4CCC5(CC4)OCCO5)c3)(C3CCCCC3)N2C(=O)[C@@H]2CCCN12	963213281	GTZLXKRMGPZIOH-KWHBQZNLSA-N	559.711	3.330	0	1	KGAF	
O=C(C[C@@]1(C(F)(F)F)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21)c1ccc2c(c1)OCO2	963705282	QTEVKYOFOQBRBG-RXYILKCJSA-N	570.520	3.478	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCN1C(=O)N1CCC[C@H]1C(=O)N1CCCN1C(=O)N1CCC[C@H]1C(=O)N1CCCN1C(=O)N1CCC[C@H]1C(=O)N1CCCN1C(=O)OCc1ccccc1	1857644868	DRFHNRWCHLBRKE-ZQWQDMLBSA-N	989.145	3.273	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](CO)(C(=O)O)[C@@H]5CC[C@@]43C)[C@H]2C1	2356329120	UDOSUOYRHOMPBH-MWURESKOSA-N	536.706	3.292	0	1	KGAF	
CC=C(C)C(=O)OC[C@]1(C)O[C@@]23[C@H](OC(C)=O)[C@H]1C[C@H](OC(=O)C=Cc1ccccc1)[C@]2(COC(C)=O)[C@H](OC(=O)COC(C)=O)CC[C@@]3(C)O	2356333651	VMQUIDZZSIFSPK-XRGNRFDQSA-N	714.761	3.170	0	1	KGAF	
COC(=O)[C@@H]1[C@H](O)[C@]2(O)c3c(cc(OC)cc3OC)C[C@]2(c2ccc(OC)c(O)c2)[C@@H]1c1ccccc1	2356626945	QHRNWRUYAXKFRR-SBVKIAIPSA-N	506.551	3.047	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356745370	VEFSVJGWJQPWFS-CARWCJHQSA-N	806.987	3.031	0	1	KGAF	
CNC[C@H](O)CC[C@H](CC[C@H](C)O)[C@H](C[C@H](OC(=O)[C@]12CCCC[C@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2C[C@@H](CCO)CO3)CCNCC1)OC(C)=O	2356769199	YIDQFTLNTLGMAN-NOHCJTCYSA-N	774.009	3.448	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](C)O)CC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](CCCCCCC(C)C)OC1=O	2356793648	HJLSSWHCSHBGET-XVVGPOQESA-N	724.981	3.325	0	1	KGAF	
COc1ccc(CNC(=O)O[C@]23CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]2(O)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1OC	95571241	YKLBLLCUAQIZET-FIRIVFDPSA-N	678.761	3.035	0	3	KGAF	
CCC(=O)[C@]12O[C@@]3([C@@H]4C(=O)OCC[C@@H]41)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@H](c1ccccc1)N3C2=O	8018980	ZJKRSKDXJUJFDW-XVCQXOLYSA-N	530.577	3.114	0	1	KGAF	
CCCCC[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	8681559	ZVYMCLIDNNTNCL-URKXJHNXSA-N	534.606	3.090	0	1	KGAF	
COc1ccc(OC[C@H](O)CN2CCN([C@@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)CC2)cc1	26161927	QSWVZGWTRXSHTG-LEAFIULHSA-N	507.606	3.249	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCOc2cc(OCC3CCCCC3)c(C(N)=O)cc21	27215182	ZDJWKTTYZGYBCB-DQEYMECFSA-N	603.609	3.293	0	1	KGAF	
CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1	27713048	GYTCLWBKTAXCEI-VWLOTQADSA-N	507.660	3.309	0	1	KGAF	
C[C@H](OCc1ccccc1)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O	28105264	HPMFXCYVKKQLSR-LQGLAIQGSA-N	526.526	3.164	0	1	KGAF	
CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1ccc2c(c1)OCO2)C(C)C	29477474	JJUGXLPKHKGPQR-DYHYNANDSA-N	737.961	3.241	0	1	KGAF	
O=C(O)CCNC(=O)CN(CCOc1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(Cl)cc1Cl	40877888	NAHWZCGISVFAEI-UHFFFAOYSA-N	515.415	3.143	0	1	KGAF	
CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccc(Cl)c1	42888239	DQHRKUJLSSLNKP-QFIPXVFZSA-N	527.906	3.433	0	1	KGAF	
CC(C)[C@@H]1C(=O)N2CCC[C@]2(O)[C@H]2O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)CN12	43815529	SXABZWSEWJTRJP-IDXGICCWSA-N	626.596	3.276	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	49033397	QYDXZYCVGDZMPK-DOAZHDKUSA-N	505.615	3.034	0	1	KGAF	
CC(C)(C)N(C(=O)[C@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	71333107	NCVRPJCPBRDPMA-GAYVKMGISA-N	598.810	3.234	0	1	KGAF	
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)O[C@H]2CCCCO2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O	72125897	HMVLDMZOSYEJDW-FTFRIXCOSA-N	686.659	3.221	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccoc4)CC3)nc(NCc3ccccc3)c2cc1OC	82118986	AQJLVLHKFGUVMS-UHFFFAOYSA-N	516.602	3.404	0	1	KGAF	
CNC(=O)CNC(=O)[C@H](Cc1ccc(NC(=O)CCCCC(C)=O)cc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C	82175287	QKYMZJRKURWQMC-WDYNHAJCSA-N	695.814	3.081	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(Cl)Cl)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	95613312	AUJORECRKQHPDL-CDFILRLRSA-N	779.763	3.007	0	1	KGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1ccncc1)O2	95703532	NLFSWGHGYXLIAA-HHJKRLRDSA-N	504.587	3.145	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2c(NS(C)(=O)=O)cccc2C1=O	95809512	KXHVQXLYWFXFER-GGJMMHKRSA-N	609.749	3.245	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O	95834931	WEVSNBNXLYPENB-SELNLUPBSA-N	593.749	3.090	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2C1=O	95852752	ICTRKSOOJQUIHO-IWHLBADBSA-N	544.737	3.080	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95853663	DTEXLAAZNSIQKQ-URAKLDTCSA-N	600.694	3.173	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95854953	AKYRYXHTEYSMKV-GGUMNFRJSA-N	611.739	3.229	0	1	KGAF	
CCN[C@H]1CC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	100014254	WQYLWNQAMGCVOP-KXPNLRIWSA-N	527.731	3.228	0	1	KGAF	
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccc(O)cc1	100730984	SNIKFUZJQPCPOD-AZYLXQFHSA-N	543.686	3.254	0	1	KGAF	
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)NC5CC5)cc4)nc(N4C[C@H]5CC[C@H](C4)O5)c3s2)CC1	101306936	NLNIZBXJXWGGBP-FGZHOGPDSA-N	597.767	3.087	0	1	KGAF	
O=C(Nc1ccc(-c2nc(N3[C@H]4CC[C@H]3COC4)nc(N3[C@@H]4CC[C@@H]3COC4)n2)cc1)Nc1ccc(N2CCNCC2)cc1	101335767	OLSXUWDWUPKCRO-HCOFYKJDSA-N	597.724	3.327	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCO)c(OC)c1OC	104590576	WAAXJYJDOBGOBQ-MTKZGYOSSA-N	540.657	3.318	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)OCCOCCN(C)C)cs1	104941986	LPZFOWMDMZNBBM-HXUWFJFHSA-N	569.684	3.439	0	1	KGAF	
O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@]21O3	169302972	XBNKEGBHBSCOGY-SNRQIKIQSA-N	541.092	3.364	0	1	KGAF	
COC(=O)Nc1ccc2c(c1)NS(=O)(=O)C/C=C\C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1	203918122	XHWQKGIVCANTGE-NQXQVIJLSA-N	610.056	3.456	0	1	KGAF	
COc1ccc(CNC(=O)CN(C(=O)c2ccc[nH]2)[C@@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1	206499278	BYTZEINSJRNNPN-AREMUKBSSA-N	566.655	3.464	0	1	KGAF	
CO[C@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)(F)F)n21	208107955	AYXIQEXODHOKPM-IBGZPJMESA-N	502.428	3.064	0	1	KGAF	
CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@H]1[C@]1(C[C@H](OC)[C@H]5C[C@@H]3[C@@H]1[C@H]5OC)C(=O)[C@@H](OC)[C@H]24	255236265	MQOIQKHNDYFUQO-SXDYGAFPSA-N	664.796	3.128	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(OCCN(C)C)cc3[nH]2)cc1	586933536	PKLYZMYTRMWAJZ-UHFFFAOYSA-N	521.599	3.247	0	1	KGAF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(SC(F)(F)F)cc4[nH]3)CC2)CC1	586955690	LEPNWACJFLQNMO-UHFFFAOYSA-N	505.588	3.488	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)cc(Br)c2[nH]1	587045807	QNFGWKLBSBVZQJ-JCGRVDTESA-N	765.168	3.463	0	1	KGAF	
C[C@@]1(Cc2ccc(Cl)cc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281959	HQJHZDMQBZGDCU-CTQXOZRDSA-N	663.901	3.313	0	1	KGAF	
CC(=O)c1cccc(OCCOc2cccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587307410	JNELJSPHGJQSMF-OIPLQSNLSA-N	714.720	3.472	0	1	KGAF	
CCOC(=O)c1c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n(Cc2cccs2)c1C	587316325	DLPJZGDTBUCOIM-BYZDHYKRSA-N	707.754	3.342	0	1	KGAF	
O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cc(C(=O)O)[nH]c1-2	587349916	WANJWHBDGHJQDP-WTYVLRPYSA-N	558.430	3.467	0	1	KGAF	
CN1[C@H](C(=O)Nc2ccccn2)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O	587610363	BTMDSLFJMQEGPR-RJRADHEHSA-N	543.557	3.286	0	1	KGAF	
CC(=O)NCCOCCOCCOCCOCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	653709102	CSYRLDUCSMZHDM-GDLZYMKVSA-N	548.124	3.250	0	1	KGAF	
COC(=O)C[C@@H](C(=O)OC)[C@]1(c2cn(-c3ccc(Cl)c(Cl)c3)nn2)NCCc2ccc(C(=O)N(C)C)cc21	962935128	YLHJKKGFHPIQIC-AFMDSPMNSA-N	560.438	3.018	0	1	KGAF	
C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C	1772621484	ORJUFFWHQSMCPV-OERKOIEXSA-N	792.028	3.006	0	1	KGAF	
O=c1c(Br)cn(Cc2cn(-c3ccc(Cl)cc3)nn2)c(=O)n1Cc1cn(-c2ccc(Cl)cc2)nn1	1772649919	GJKPTABONXFQMG-UHFFFAOYSA-N	574.226	3.337	0	1	KGAF	
COc1ccc2cc3[n+](cc2c1OCc1cn(-c2ccc(S(=O)(=O)N4CCN(C)CC4)cc2)nn1)CCc1cc2c(cc1-3)OCO2	1911577894	ICCOHUMDHHVCFB-UHFFFAOYSA-N	641.730	3.184	0	1	KGAF	
CC=C(C)C(=O)O[C@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O[C@@H]5C[C@H](OC)[C@@H](O[C@@H]6C[C@H](OC)[C@@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](OC)[C@@H]7O)[C@H](C)O6)[C@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C	2356492028	VBYFDUFVCIIFCC-NVHODOEMSA-N	955.145	3.287	0	1	KGAF	
CO[C@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]45O)[C@@]3(C)CC2)[C@@H]1O	2356628695	BKDRFPSNQMXZKP-KMYHXJPWSA-N	532.674	3.030	0	1	KGAF	
CC(C)CCC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)C3=CC[C@]21C	2356850868	QBGPQXFJYCTUNH-KVEGCDRXSA-N	674.850	3.074	0	1	KGAF	
CC(C)[C@H](CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O	2356863923	VJGDCHBUVLJKOW-OBNGHNKUSA-N	532.740	3.323	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H](O)[C@H](C)O[C@@H]1[C@]1(C)C(=O)C2=NC1=CC1=NC(=CC3=NC(=CC4=NC(=C2)C=C4C)[C@](C)(OC(C)=O)C3=O)C(C)=C1	2356867538	WSSYAYGHKAICGS-XMTUOWLRSA-N	626.666	3.183	0	1	KGAF	
COc1cccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCCCC4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1	254043146	IOOKOVSIRAEBPQ-LPLQKSEVSA-N	550.700	3.109	0	3	KGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	4045436	LXDHHPDQDDYPSA-XANCMCCPSA-N	529.435	3.353	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	4338568	HDUXFUJEURPWOW-DQEYMECFSA-N	618.797	3.470	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@]1(C)C[C@H](O)CC(C)(C)C1	13759531	RVUJRRBCTAYDMG-NXRFZHLESA-N	531.694	3.485	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CN(c2ccccc2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1	14951342	HVXFNUXEOUIQKE-UPRLRBBYSA-N	580.707	3.029	0	1	KGAF	
CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1[C@H](C(=O)O)CC[C@H]1C(=O)O	26740544	MMDIKOPVRPYPJW-FSDTYISRSA-N	514.619	3.052	0	1	KGAF	
C/C(=C\c1csc(C)n1)[C@@H]1C[C@H](O)[C@@](C)(O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	26828665	RPHDBEKXMLDCAN-QLUHDRBYSA-N	525.708	3.432	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(F)c(F)cc1F	27190409	FMJFXPSXPOZSDS-IDISGSTGSA-N	560.525	3.384	0	1	KGAF	
COc1ccccc1N1CCN(CCCN2C(=O)CSc3c(OC[C@@H](O)CNC(C)(C)C)cccc32)CC1	27524064	UORFXDKDNXZABJ-QFIPXVFZSA-N	542.746	3.474	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCc2cc(O)ccc2C1	29392078	APXQNCYYJXLPGT-SANMLTNESA-N	513.642	3.247	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NS(C)(=O)=O	29464774	BAWPVZNJUPOBET-QKUYTOGTSA-N	704.935	3.353	0	1	KGAF	
CC(C)C(=O)OCOC(=O)C1(C(=O)OCOC(=O)C(C)C)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1	29560982	AFCDGVLMKXJDBY-XXBNENTESA-N	622.067	3.462	0	1	KGAF	
CC(C)C[C@@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1	40380335	SDIJSIKQAJHHJU-ISKFKSNPSA-N	521.489	3.408	0	1	KGAF	
C[C@@H](NC(=O)c1cc(OCC[C@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1	49777193	ODGAGVBZJZEVES-PIIWDFAUSA-N	543.661	3.414	0	1	KGAF	
CN(C)C(C)(C)COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82086112	KSKWYAVYNFIVOZ-OAQYLSRUSA-N	509.559	3.269	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2	82181934	GVQUBRVBLRCPSR-NDEPHWFRSA-N	533.717	3.048	0	1	KGAF	
COc1ccc(CNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c(OC)c1	82197653	IEYQEZHPHJXFKP-ZCYQVOJMSA-N	504.587	3.043	0	1	KGAF	
COC1=CC(=O)N(C(=O)[C@@H](OC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@H]1Cc1ccccc1	95536569	LQKSHSFQQRCAFW-RYBLQOAMSA-N	837.072	3.257	0	1	KGAF	
CC[C@]1(C)C[C@@H](OC(=O)CS(=O)(=O)C2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	95539840	WDRHFUCVEGTUQC-PDHDGITESA-N	770.010	3.290	0	1	KGAF	
COc1ccc(OCCN2C[C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC	95603650	SKHXTJALGUZKRW-UZLBHIALSA-N	517.629	3.147	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C	95680358	SLKHAHRDIVMNHL-CEYNDMKZSA-N	508.619	3.005	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4cnccn4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95834449	YYKVEMQVZHUPPE-CEYNDMKZSA-N	562.627	3.122	0	1	KGAF	
COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@@H]32)cc1	95887095	VCZWBEHYTKZVKP-DDDCRWRYSA-N	573.495	3.007	0	1	KGAF	
CCNC(=O)NCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2	114978883	QLFAJOGCCYGPSO-XMMPIXPASA-N	535.110	3.266	0	1	KGAF	
CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@H](CCCN)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N	150606819	FDPDYTGBPPYIRL-PKUDVMQFSA-N	867.102	3.137	0	1	KGAF	
COC1=CC(=O)N(C(=O)[C@@H](OC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H]1Cc1ccccc1	163783128	LQKSHSFQQRCAFW-UOGZJCRESA-N	837.072	3.257	0	1	KGAF	
CCCCC[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)[C@@H](C)C(C)C	169660630	FKJLKGUXRIDXTL-UKHQZXFMSA-N	548.633	3.336	0	1	KGAF	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)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	253648906	YKYYWGBNIULYJW-DZPHWKJQSA-N	930.095	3.041	0	1	KGAF	
COC[C@]12C=N[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)CC2)[C@@H]1C[C@@H]2[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)cc1	255256206	OSEQXWIIKWMXMK-NWPPUUMPSA-N	597.705	3.349	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1O	257451252	JAJHTUPNVRLALX-SEVJPNLSSA-N	650.850	3.001	0	1	KGAF	endogenous,in-man
COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1	474603802	CWLSBWCZNQYTAO-DEOSSOPVSA-N	601.110	3.493	0	1	KGAF	
C[C@]1([C@@H]2C[C@H]2c2ccccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283623	DITRLDDVQJCSDX-XWGNMZSVSA-N	611.043	3.112	0	1	KGAF	
Cc1cccc([C@]2(C(C)(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587311222	PLICDMIULPMFMM-NZYLAUOXSA-N	592.641	3.146	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2ccccc2)(C2CCCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311819	WLAMSVSTXBQFKD-ZWQRWEADSA-N	618.679	3.458	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1cn(-c2ccccc2)nc1-c1cn(C)nc1C	961789676	UGVSKTRAWOACRS-MZSJJGOWSA-N	617.710	3.362	0	1	KGAF	
CCOC(=O)CC[C@]1(c2cccc(F)c2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961792387	YLBIDELENCMJBN-HPSLPFNASA-N	575.637	3.104	0	1	KGAF	
CC(C)(N[P@](=O)(OC[C@H](CO)CCn1cnc2c(O)nc(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1	1772606889	ZZIABAVPCUVNMC-LKOPUPNHSA-N	584.570	3.428	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2ncc(I)c(=Nc3ccccc3S(=O)(=O)N(C)C)[nH]2)c(OC)cc1N(C)CCN(C)C	1857566623	ADQFBAMWKUTCQJ-UHFFFAOYSA-N	694.600	3.372	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c(cc(O[C@@H]4O[C@]5(C=CN[C@H](N)[C@@H]5OC(=O)CC(=O)O)[C@H](O)[C@H](O)[C@@H]4O)cc3-c3c[nH]c4ccccc34)O[C@H](Cc3ccccc3)[C@@H]21	2356380298	ZRIURINRHDAFDD-YUVHXWNJSA-N	821.836	3.418	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	2356471537	QYJNHCJKVKCJTN-PTOPESLRSA-N	706.870	3.203	0	1	KGAF	
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)C4=CC[C@H]3[C@]2(C)C[C@H]3OC(=O)C[C@@H](C)[C@H]3[C@@]12C	2356638858	UCWLUQHYUODTCX-ZTOMSICPSA-N	588.738	3.273	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COC[C@@H]7C[C@@]89CCC[C@@H]8NN[C@@]5(C9)[C@@H]76)CO4)[C@@H](O)[C@H]3O)c2c1O	2356774417	WYEUZQAIGPRALF-LXDCEBFISA-N	802.918	3.189	0	1	KGAF	
CC(C)[C@@H](C=C[C@@H](COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)CO	2356845317	ODNAEMXHPXKRRS-MSCSVPOQSA-N	624.815	3.031	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1	787079	QKQOIEQYRYZKEI-RRPNLBNLSA-N	577.081	3.111	0	1	KGAF	
O=C1CN([C@@H](C(=O)NCCN2CCOCC2)C(c2ccccc2)c2ccccc2)C(=O)c2c(Cl)cccc2N1	787321	OKXKFYFXRDYUGU-MUUNZHRXSA-N	547.055	3.383	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1	3980026	YASYJPVDDVXERW-IBGZPJMESA-N	581.576	3.101	0	1	KGAF	
CCC(=O)[C@@]1(O)C(=O)N2C(=C3C(=O)OCC[C@@H]31)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@@H]2c1ccccc1	8018993	FXYVMSFAHLAFQE-RDNALMLJSA-N	530.577	3.018	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)O[C@H](CCCCCCCCCCC(C)C)[C@@H](C)C(=O)[C@@](C)(O)C(=O)NCC(=O)N1	14096631	YHMLVTRWZBFDAT-BOYVUMAVSA-N	563.736	3.186	0	1	KGAF	biogenic
COc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12	15970083	IUQKPEWTPWWDDM-KGTSNVTCSA-N	508.578	3.468	0	1	KGAF	biogenic
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)C(CCCCN)CCCCN)C(C)(C)C)C(=O)O	25965912	TUHYVXGNMOGVMR-GASGPIRDSA-N	711.949	3.207	0	1	KGAF	
CN1CCN=C1c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1	26189447	ZQQIKMCTJBJOSW-UHFFFAOYSA-N	503.049	3.280	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H]1CCCOc2cc(OCC3CCCCC3)c(C(N)=O)cc21	27215178	ZDJWKTTYZGYBCB-RPBOFIJWSA-N	603.609	3.293	0	1	KGAF	
CCOC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)[C@@H](C)CC	27526411	MIRAMMMXFXHKPC-ACXQXYJUSA-N	529.719	3.302	0	1	KGAF	
COc1ccc(S(=O)(=O)c2cc(OC)ccc2C(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)cc1	28527802	FSHQWDHOMYTLND-INIZCTEOSA-N	503.598	3.378	0	1	KGAF	
CSC[C@H](NC(=O)OC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O	28704107	BAHVZVKBOWQTQO-RWIUVVJRSA-N	712.935	3.320	0	1	KGAF	
Cc1c(CN(C)C[C@@H](O)c2cnccn2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12	28822523	NAVATSVUEUEHPQ-HXUWFJFHSA-N	512.035	3.447	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Oc2ccc(OC)cc2)CC1	40423183	UFAFYYRSIXKQEZ-OAQYLSRUSA-N	506.603	3.194	0	1	KGAF	
CCCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F	44404491	XXAMVCDVWBEALK-QHCPKHFHSA-N	543.468	3.447	0	1	KGAF	
COc1ccc2c(c1)[C@H](CC(=O)N[C@H](C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(C)cc1)[C@@H](C)O)CC2=O	64527172	XTNVDVZDMWYKHD-TWQSKLGKSA-N	585.701	3.363	0	1	KGAF	in-vitro
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(SCC)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1	66076976	VFQYILQWSZXBGG-DTNSXEFXSA-N	598.594	3.252	0	1	KGAF	
COC(=O)[C@H](O[P@@](C)(=O)OCc1cn(C[C@@H](NC(=O)CN(Cc2ccccc2)C(=O)C(F)(F)F)C(C)C)nn1)C(F)(F)F	82138036	NKFZFYAEMBRNQW-DPXOWLBESA-N	645.494	3.470	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1	95709721	LZXDFTVLOGOYEP-CEYNDMKZSA-N	527.618	3.429	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95861026	GWWYTGVCATXFJT-RHGYRFJNSA-N	567.108	3.411	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95901808	UVPONYOZSFJNDG-ZHRNDHIYSA-N	516.541	3.031	0	1	KGAF	
COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cccnc5)C4)c3C2)cc1C(F)(F)F	113568459	PCLXGWONUIYABO-KRWDZBQOSA-N	500.481	3.150	0	1	KGAF	
O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccccc1F	169331362	MKGKEOURQVFANB-UHFFFAOYSA-N	551.546	3.420	0	1	KGAF	
COC1=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5OC(=O)c5ccc(OC)cc5)[C@H]4OC(C)=O)[C@]3(O)C(C)C)[C@@H]2C1	169358853	QIOCCOGVMJDDFI-NTBFVJSFSA-N	818.954	3.013	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169713356	ZEIRAGBDQDJMBJ-LMCJZEDBSA-N	874.097	3.478	0	1	KGAF	
COC(=O)C[C@H]1[C@@]2(C)C[C@@]34O[C@@]5(C)O[C@@]6([C@H](OC(C)=O)[C@@]3(O)[C@@H]2OC(=O)C(C)C)[C@@H]2[C@@H](C(=O)C(C)C)C(=O)O[C@@H](c3ccoc3)[C@]2(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]6(O5)[C@]14C	169730485	WAABTQYXHWIWME-DANPDYIESA-N	858.887	3.039	0	1	KGAF	
COc1c2c(cc(O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c1-c1ccc(O)c3c(OC)cc(C)cc13)C[C@@H](C)N=C2C	197304988	XFVYCTDHBOOYMZ-MGCFEIKPSA-N	537.609	3.498	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1[C@H](C)C(=O)[C@@]23C[C@H](C)[C@H](OC(C)=O)[C@]2(/C=C(/C)[C@H](OC(C)=O)[C@H](O)[C@H]2[C@@H]1C2(C)C)O3	255223020	KNZSNFVGYLSDFW-VKJJVPGNSA-N	532.630	3.074	0	1	KGAF	
CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@@H](C)O[C@H](O[C@@H]3[C@@H](O[C@@H](C)[C@H](O)[C@H]3O)O1)[C@@H]2O[C@H]1O[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]2O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]1O	255275998	WIJZFFUKBVXMAU-NHARJZBMSA-N	993.191	3.214	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@@H]1OC[C@@]23[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@H]2CC(=O)[C@@H](c4ccoc4)[C@@]2(C)CC(=O)[C@H]13	276935301	PGTAYRVRANEPEM-NQYYDCNMSA-N	658.741	3.111	0	1	KGAF	biogenic,in-vitro
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)[C@@H](C)O)cc1	586937779	UDEXGDRZHJUMRC-ONOMSOESSA-N	606.749	3.014	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4ccc(S(C)(=O)=O)cc4[nH]3)cccc12	586943783	KWLYUMYFOYPFNO-FQEVSTJZSA-N	529.688	3.334	0	1	KGAF	
CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5c(O)nc(S)nc5[nH]4)c3c2)cc1	586951894	CUPINWKRASGKQT-UHFFFAOYSA-N	510.557	3.468	0	1	KGAF	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2c(O)nc(N)nc2[nH]1	587257641	NGHBSEWEADZRFE-HHRRLQASSA-N	810.943	3.631	0	1	KGAF	
Cn1cc(Br)c(C(=O)Oc2ccc(Cl)cc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)n1	587287619	VULDQNCDPUYLAN-RSOFEBEFSA-N	759.946	3.006	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OC(F)(F)F)cc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290461	WCNDNWUKHGLEDI-RNPBDUJBSA-N	685.398	3.298	0	1	KGAF	
CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1	587314524	JRTMNOBIEUWUAD-CBYQJUKPSA-N	698.677	3.050	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12C[C@H](OCc1ccc(CN)cc1)C2(C)C	961779541	GBIBZLZMMUPXEX-YUAOJYLXSA-N	584.717	3.048	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C	963062443	CWUHNINMNOWOHG-RBZGYZNKSA-N	649.697	3.238	0	1	KGAF	
COc1ccc(CNC(=O)c2cc([C@@]3(C4CCCCC4)c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)c[nH]2)cc1	963200715	FPRXIFDVXNTURK-LNFMTQTQSA-N	556.667	3.258	0	1	KGAF	
CCOC(=O)CCC[C@]1(c2cccnc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963687505	NRMPHUOPIUJANY-BRWNIOCJSA-N	531.609	3.091	0	1	KGAF	
CN(CCCN=c1[nH]c(Nc2ccc(OCCOCCOCCOCCOCCNc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)cc2)ncc1Br)C(=O)C1CCC1	1857549077	JXNKKDZQHXJBNW-UUWRZZSWSA-N	909.836	3.424	0	1	KGAF	
CNC(=O)c1ccccc1N=c1[nH]c(Nc2ccc(C(=O)N3CCN(C(=S)SCCS(C)(=O)=O)CC3)cc2)ncc1Cl	1857575118	ZOHDSYSNYVEESE-UHFFFAOYSA-N	648.236	3.219	0	1	KGAF	
CN1CCN(c2ccc(Nc3cc4c(=N[C@H]5CCCN(C)C5)[nH]c(=Nc5ccccc5)[nH]c4cn3)nc2)CC1	1857750674	BLEXFAVHCWOELK-QFIPXVFZSA-N	524.677	3.009	0	1	KGAF	
CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](O)(CCO)[C@@H](C[C@@H](O)C=CC=CC1CCCCC1)OP(=O)(O)O	2356354971	BPMJUPANKBKMGA-JRYGSTJPSA-N	514.552	3.086	0	1	KGAF	
CC(C)C[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	2356414612	LSLKDWVWAHUJKJ-HPQIJTKRSA-N	548.728	3.201	0	1	KGAF	
CC[C@H](C)[C@H](NC)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]21	2356424798	VTDLGHFMEISLMC-ZTEVLMPMSA-N	617.791	3.028	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(=O)c3cccnc3)[C@@H](OC(C)=O)[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@@](C)(O)C[C@@H](OC(=O)c1cccnc1)[C@H]2OC(=O)c1ccccc1	2356552590	VVKMSBJVPBLQCZ-NDDRQPSESA-N	774.776	3.198	0	1	KGAF	
COc1ccc(C(=O)O[C@@H]2C[C@](C)(O)C=C(OC(C)=O)[C@@]3(C)[C@@H]2[C@@](O)(C(C)C)C[C@H]3OC(C)=O)cc1	2356645487	RZXUNWTYRWPUFW-SBIQHVPYSA-N	504.576	3.167	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356688303	VABCJXJBSCOYDW-QKSUKUEFSA-N	520.674	3.037	0	1	KGAF	
O=C1O[C@@H]2[C@H](COC(=O)[C@@H]3[C@@H]1[C@@H](c1ccc(O)cc1)[C@H]3c1ccc(O)cc1)O[C@H](Oc1cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c1)[C@H](O)[C@@H]2O	2356695383	FJUGWGGYGGSGCO-ZNFVIBTHSA-N	724.671	3.390	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(O)nc2ccccc2c1=O)C(C)C)C(=O)O	2356702847	WEBDYYQPNJARBQ-FHTWRSQISA-N	561.639	3.124	0	1	KGAF	
CCCCC[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)[C@@H](C)CC	2356703977	CRIAYTZRPXXKCY-LDYPEDTJSA-N	534.606	3.090	0	1	KGAF	
CC(=O)N1c2ccccc2C2=CC3[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4C21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31	5887210	BATGYPOYDXEYHJ-JPNSNZIZSA-N	529.552	3.430	0	1	KGAF	
CC(=O)N1c2ccccc2C2=CC3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4C21[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31	5887214	BATGYPOYDXEYHJ-NDRLLWIQSA-N	529.552	3.430	0	1	KGAF	
COc1ccc2c(c1)[C@](O)(CNCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CC2	13439709	ZEEFXHMYCQNCCD-GDLZYMKVSA-N	523.699	3.262	0	1	KGAF	
Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(C(N)=O)c1	13611517	XEHHJCXFVJSRRN-UHFFFAOYSA-N	510.436	3.460	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(=O)OCC)cc4)cc3)cc2n(C)c1=O	13678824	FRXLNACWYMPJGZ-UHFFFAOYSA-N	504.543	3.300	0	1	KGAF	
C[S@@](=O)CCCCCN1C(=O)N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1	14907395	BSTHIZRFCYURQH-UFTBNKCLSA-N	544.758	3.380	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)[C@@H](N)Cc1ccccc1	27085640	LEXLCRNEAJTSFI-QILUIRDISA-N	531.561	3.385	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)C[C@H]2CCC[C@@H](NS(N)(=O)=O)C2)cc1	27191336	XWAZIGBGWMARQQ-NHKHRBQYSA-N	664.891	3.050	0	1	KGAF	
COc1ccccc1-c1cccc(C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O)c1	27848825	NHXBRMTYDNOYDY-SUGCFTRWSA-N	637.781	3.286	0	1	KGAF	
COc1cc([C@@H]2SC[C@H]3C(=O)N4[C@@H](CS[C@@H]4c4cc(OC)c(OC)c(OC)c4)C(=O)N23)cc(OC)c1OC	28823756	BSESKALUIYIAGI-ZCBOPKAYSA-N	562.666	3.337	0	1	KGAF	
CSc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1	29546168	VSPDMNZQRRTGKJ-QYZOEREBSA-N	515.598	3.426	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cnc4cc(Cl)ccc4c3)sc2C1	49768004	NKXJYUGBJUKWKU-XWFZLUIHSA-N	555.104	3.118	0	1	KGAF	
CCCN1CC[C@@H](NC(=O)c2ccc(SC)cc2)[C@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1	49888674	MMDVYTNVMZTCRL-FGZHOGPDSA-N	551.635	3.138	0	1	KGAF	
CCCC[C@H](OC(=O)CN1CCOCC1)c1ccccc1C(=O)Oc1ccc(/C=C/C(=O)NCCO[N+](=O)[O-])cc1	72109728	XJZMAETZXSZABW-XZXPPUMWSA-N	569.611	3.350	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)C2=O	95833981	CVZIUKBPLPTJBW-QZTZHPFYSA-N	585.683	3.476	0	1	KGAF	
N=C(N)c1ccc(Oc2ccc(C(=O)N3CCC(CCN)CC3)c(Oc3ccc(C(=N)N)cc3)n2)cc1	103230518	WXQAJTWRKISTAX-UHFFFAOYSA-N	501.591	3.435	0	1	KGAF	
COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104389977	WWHAKGYBSWIWHD-MHZLTWQESA-N	553.700	3.467	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC	104574463	FHWUELUBIOOWIW-BBQYPFCTSA-N	557.688	3.029	0	1	KGAF	
COc1ccccc1-c1csc2nc(C(=O)NCc3cccc(OCCOc4nc[nH]n4)c3)[nH]c(=O)c12	114403438	JVFIJUHYLYHQLF-UHFFFAOYSA-N	518.555	3.166	0	1	KGAF	
Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1	169315423	UOBMFSXQYMYHJB-MOHFTYJVSA-N	500.599	3.128	0	1	KGAF	
C[C@@H]1C([C@H]2C(=O)[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O	169722453	KXBASBUQQNNLRI-ODMCQALKSA-N	549.646	3.088	0	1	KGAF	
COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)n1	211218021	WETIPPHXDHMKKQ-UHFFFAOYSA-N	611.147	3.417	0	1	KGAF	
CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)C1=CN[C@H]4C=CC=C[C@@H]14)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5	220554783	VXGJXKQHRSPOES-ISDILZBHSA-N	541.692	3.331	0	1	KGAF	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CNC)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	253632372	AHKGBVVOFCTJKT-NMEHFJKNSA-N	723.009	3.260	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O	255200802	BRAQGYOYQRQKSH-JFYLIYNISA-N	794.932	3.004	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1[C@@H](C)[C@@H](C)[C@@H](OC(=O)[C@H](C)CC)[C@@H]2[CH][C@H]3OCO[C@@H]3[C@H](O)[C@H]2[C@H]2[C@@H]1[CH][C@H](OC)[C@H](OC)[C@@H]2OC	255249742	NXKXPLMYGYKLHH-SBUGYMPBSA-N	594.742	3.156	0	1	KGAF	
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C=C2CO[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1OC(C)=O	299807344	XOPYFXBZMVTEJF-MIVWMIPDSA-N	656.773	3.244	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@H](C)OC(C)=O	299809169	GQNWAMVWAYLDGZ-KOZCCWCESA-N	749.991	3.131	0	1	KGAF	
CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@]2(O)[C@H](OC)CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132	299815904	LJUNDBXGQFYTAM-YXTMZCGESA-N	573.429	3.499	0	1	KGAF	
COC1=CC(=O)N(C(=O)[C@H](OC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H]1Cc1ccccc1	299821652	LQKSHSFQQRCAFW-NUQJIZLESA-N	837.072	3.257	0	1	KGAF	
COc1ccc(-c2c(C(=O)NC3CCN(S(C)(=O)=O)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1	299832682	KDSTWUUMLDUNDV-UHFFFAOYSA-N	521.979	3.236	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)CSC(=S)c4ccccc4)C3)nc(NC[C@H](C)O)c2cc1OC	299883409	RIMJZZULBKOYPF-FUHWJXTLSA-N	541.699	3.244	0	1	KGAF	
O=C(c1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1)N1CCN(CCO)CC1	586985239	SLFJNTVASISYGH-QHCPKHFHSA-N	512.452	3.261	0	1	KGAF	
CCCOc1c(Cl)cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCC	587285273	QDYBEZWOGVRIDX-PMZIPTTOSA-N	659.084	3.478	0	1	KGAF	
CC(C)(C)[C@@]1([C@@H](Oc2ccc(Cl)cc2)n2cncn2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286723	SLBZATYQLBFSAV-ZEFNNWTRSA-N	710.136	3.204	0	1	KGAF	
CC[C@H](C)c1ccc(NC(=O)C[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587294617	HJQQONFCRNWAOD-YMOUKTHCSA-N	649.693	3.197	0	1	KGAF	
COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2[C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1	963225453	UUOSVTKTDVDRNN-VMODYCNZSA-N	524.581	3.127	0	1	KGAF	
CCO[C@H](c1ccc(O[C@@H](CO)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c1)[C@@H](CO)c1ccc(O)c(OC)c1	1772581875	YSULILOUQMSCEI-AZXLMRQASA-N	544.597	3.451	0	1	KGAF	
CN1CCN(Cc2ccc(-c3cn4c5c3=CNC(=NCCCCCCCC[C@H](O)CCCC4)N=5)cc2)CC1	1772644905	IKQPJOFHAZFMNC-MHZLTWQESA-N	518.750	3.495	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C3(C(=O)O)CC3)cc2)n1)[C@@H](CC)N(O)C=O	1857580402	INKABLSVRXGCJJ-ZJSXRUAMSA-N	524.618	3.491	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356528912	NFJKQANKUCVGAW-ADNQPUJWSA-N	534.701	3.379	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)Cc1ccncc1	72121375	FNAAMGRZYPAMNF-OUDXUNEISA-N	556.660	3.374	0	3	KGAF	
COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)cc1	758330	LWKOCGNVLRHRMU-RXFWQSSRSA-N	508.663	3.370	0	1	KGAF	
NCCc1c[nH]c2ccc(OCC(=O)Nc3ccc(N4CCN(C(=O)COc5ccc6[nH]cc(CCN)c6c5)CC4)cc3)cc12	3919047	LYNZLARMPRESRP-UHFFFAOYSA-N	609.731	3.397	0	1	KGAF	
CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3C[C@@H]2CCCCO2)cc1	13554307	LRVXNXYYGBFKFM-NRFANRHFSA-N	505.550	3.192	0	1	KGAF	
CC(C)N(CCN1C=CC=CC=C1)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O	14950084	BJVRRVDOTUAUGN-CUNXSJBXSA-N	614.168	3.095	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(OC)c3)C(=O)O2)cc1	14951364	MRYXOBTXQMUTHQ-JBOQNHBVSA-N	625.744	3.464	0	1	KGAF	
COC(=O)C[C@](O)(CCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4	15267558	WRCBXHDQHPUVHW-PAVXMLEDSA-N	515.603	3.076	0	1	KGAF	biogenic
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCCCCO)[C@H](C)CC	27524508	ZRYOCERIMLPMPB-SIVATIIPSA-N	586.815	3.017	0	1	KGAF	
COc1ccc(CN[C@@H](C(=O)N[C@@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](O)Cc2ccccc2)C(C)(C)C)cc1	27555646	YMXUTVFFISQPQW-QZUKTHAZSA-N	736.910	3.151	0	1	KGAF	
CC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	49817565	JKJPXTKWSRPGFZ-XZTPWNLHSA-N	599.773	3.066	0	1	KGAF	
C[C@@H]1CN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC[C@@H]1CNS(=O)(=O)C(F)(F)F	64527192	KXVJNLDVYFFXNH-NVXWUHKLSA-N	597.634	3.103	0	1	KGAF	
COc1cc(N[C@@H](C)CCCNC(=O)CC[C@@H](NC(=O)[C@H](N)CCCCN)C(=O)O)c2nc(C(C)(C)C)ccc2c1	84617028	OCAKJVPCNOCQSM-WWPVKYPJSA-N	572.751	3.044	0	1	KGAF	
CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C	84670848	KWBJOHCGATVVLU-JCYYIGJDSA-N	532.685	3.145	0	1	KGAF	
NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)c3ccncc3)CCCCC2)CC1	95607652	OBXMYTZOSZQXDQ-RUZDIDTESA-N	589.568	3.042	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95853844	QLQVUMCVDZIASW-DKGMKSHISA-N	631.773	3.345	0	1	KGAF	
O=C(Cc1cc2ccccc2cn1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	96913978	NVBRNLISXDHYIA-CBDXKTNESA-N	511.622	3.232	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104542922	RLQVHZUSFYPMNN-IZZNHLLZSA-N	541.645	3.075	0	1	KGAF	
O=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)N[C@@H](CO)Cc1cccc(C(F)(F)F)c1	113412825	KULVNZQLXKQFLX-MSOLQXFVSA-N	566.886	3.027	0	1	KGAF	
Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2cc3n(n2)CCOC3)c1=O	116053673	JQNZMXUBJUOUEX-UHFFFAOYSA-N	540.624	3.356	0	1	KGAF	
Cc1c(N2CCN(Cc3cccc(C(=O)NCC(=O)O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F	165052451	OIKDEKVIONUVOG-LJAQVGFWSA-N	696.702	3.361	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2C[C@@](F)(CN3CCOCC3)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21	205054203	VIAQBLCLYWOLKN-CUNXSJBXSA-N	575.016	3.324	0	1	KGAF	
Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(NS(C)(=O)=O)c3)n(-c3ccccc3)c(=O)c12	208983495	HDVAYLPTZDWOMH-INIZCTEOSA-N	546.613	3.083	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)/C(C)=C/C	238784077	ZRIPUCKVADXGIX-VQFQBEOMSA-N	622.664	3.238	0	1	KGAF	
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	255208491	DWUOJEMDTCMWEH-OLNJNTRWSA-N	750.967	3.377	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1	255221546	JPMUGBUFRGFFCT-HUOAVMCMSA-N	736.940	3.133	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@]4(C)[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@H]5CC[C@@]34C)[C@@H]2C1	255222075	JYRLJMGCWRCDMT-IHIUDCBYSA-N	678.860	3.483	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cnccc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586905906	ABUDAZSKPKVSNB-MKDBQDDPSA-N	537.657	3.355	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(N)ncc3[nH]2)c(C)c1	586931706	ALLNUJMNTSQPNJ-KRWDZBQOSA-N	544.682	3.314	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cnccc4[nH]3)c2)cc1	586952959	LCJRTZZWTPGBBJ-HJWRWDBZSA-N	534.598	3.256	0	1	KGAF	
COCOc1ccccc1[C@@]1(c2ccccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283655	DKOLSROQFOPIEM-NVGCTPTOSA-N	693.101	3.476	0	1	KGAF	
Cc1ccc([C@@]2(c3ccc(Cl)c(N)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587284681	LMBCFQNKZCIAST-LMQCMXTLSA-N	662.091	3.384	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCOc4c2ccc(Cl)c4Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288683	AEOLSZHCNIFJRU-FBCOMJLMSA-N	647.460	3.271	0	1	KGAF	
C[C@@]1(c2ccc(NC(=O)Oc3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587296738	WLFLPELMSISGNI-YMXNENKTSA-N	671.655	3.422	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OCCc4ccccc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587310007	VNGOKFATVKPEAS-NVGCTPTOSA-N	642.657	3.259	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCC[C@H]2Cc2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312623	PQPFHYPCXLYTKW-ZWUIZEENSA-N	604.652	3.068	0	1	KGAF	
CC(C)Sc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587315935	UIQBXAOHMBVYMZ-WQXFPOCQSA-N	610.681	3.312	0	1	KGAF	
O=C(O)c1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587323151	YWIWHFXBQXTZHF-SYEYOIBVSA-N	642.613	3.002	0	1	KGAF	
CCCc1ccc([C@]2(CCC(=O)O)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1	961788159	QRQVPBJIHZRNNY-XNMCCTNNSA-N	571.674	3.439	0	1	KGAF	
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21	963102574	NAWASWZRWJOMJR-YBZKQSBQSA-N	733.912	3.106	0	1	KGAF	
CCOC(=O)[C@]1(CC(=O)c2cccnc2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N	963157422	LLZMOZIVMQHGMN-NDEPHWFRSA-N	503.555	3.411	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1	1857622415	NODOLTRBPIFGCQ-BCPWMWBFSA-N	606.805	3.107	0	1	KGAF	
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(=CC[C@@H]6[C@@H]5CC[C@]5(C)[C@H]([C@H](C)O)CC[C@@]65O)C4)O[C@H]3C)O[C@H]2C)C[C@H](O)[C@H]1O	2356450985	QLHFZUMWECUDIA-HCFKRELQSA-N	724.929	3.065	0	1	KGAF	
CC(C)=CC=CC(C)=C[C@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@@H]4OC[C@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2	2356453474	ZRFQWRYKFYQOTM-MOYOTIBOSA-N	748.951	3.306	0	1	KGAF	
CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(CO)CC[C@@]3(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]21C	2356460471	WFBRNEFMHKPSKX-XFUFVDSJSA-N	634.851	3.465	0	1	KGAF	
CC(C)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C	2356590200	GNFSXCKJFKXYTD-FLSMRUOLSA-N	534.682	3.377	0	1	KGAF	
CO[C@H](C[C@H](C)[C@H](O)C=CC=CCNC(=O)C(C)(C)[C@H](O)C(C)=CC=CCC=Cc1cnc(C)o1)[C@]1(O)[C@H](C)C(=O)N(C)[C@]12C(=O)O[C@@H]2C	2356626005	HJFUGGXMWBXPMX-HHPHVHQASA-N	683.843	3.430	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)C=Cc4ccc(O)cc4)O[C@@H](COC(=O)C=Cc4ccc(O)cc4)[C@H](O)[C@@H]3OC(=O)C=Cc3ccc(O)cc3)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)ccc1O	2356765844	RNXDQKHOEWIRNH-DGOSDSLNSA-N	998.940	3.063	0	1	KGAF	
COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCN1CCOCC1	36389394	ACKRXOBHVOHAOU-WIOPSUGQSA-N	505.615	3.471	0	3	KGAF	
CC(C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	786973	CPOUYAQGTVFKBZ-VSGBNLITSA-N	528.653	3.318	0	1	KGAF	
COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCOC(C)=O)c3c2OC(F)F)CC1	3943564	ULWJOYYOESSNLD-UHFFFAOYSA-N	549.502	3.339	0	1	KGAF	
CN(C)CCNC(=O)NCc1cccc(-c2cc(CC(=O)O)cc(-c3cc4nc(N)ccc4[nH]3)c2O)c1	14953837	AAUFDSDFIMEUEV-UHFFFAOYSA-N	502.575	3.173	0	1	KGAF	
CCC(C)(C)Cn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O	29047414	YBXHIJLCHNVGMW-UHFFFAOYSA-N	551.672	3.046	0	1	KGAF	
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	35806888	MCXFLSYAJJLCEY-LFWUJFFNSA-N	530.625	3.394	0	1	KGAF	biogenic
CCOc1ccccc1N1CCN(C[C@H](O)CN2C(=O)N([C@H](C)C(=O)OC)C(=O)C2(c2ccccc2)c2ccccc2)CC1	44307033	YVSNFTJWRKZTPD-NAKRPHOHSA-N	600.716	3.338	0	1	KGAF	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCNC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	49799810	VKIZMBPYIWZGQQ-RONHDFCMSA-N	637.903	3.412	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccc(C(=O)N2CCC(CN)CC2)cc1	64527367	YPCZXKXNUAMVPU-NVLPUFGLSA-N	608.784	3.402	0	1	KGAF	
CN(C)CCSc1nc([C@@H]2COc3ccc(C(=O)NCCN4CCOCC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12	66100668	FJBBTKNLUZFOHY-DEOSSOPVSA-N	587.750	3.454	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3ccc(OC(C)C)cc3)nc(NC[C@H](C)O)c2cc1OC	82118219	ZDYSVPIKODLVBA-SFHVURJKSA-N	511.623	3.435	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1	82197766	CHYUFMXCNGPGQU-CDCCBSOTSA-N	510.631	3.356	0	1	KGAF	
CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2C)cc1	82235214	CPQXQYPNLFNWIL-BCQCSXDESA-N	520.674	3.289	0	1	KGAF	
O=C1[C@H]2[C@@H]3CC[C@@H](C3O)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1	95618700	VKVBDORNIIAKBR-SLIZCISESA-N	508.688	3.227	0	1	KGAF	in-man
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1	104332674	HRHPFXATDULSAX-UIOOFZCWSA-N	538.714	3.390	0	1	KGAF	
C[C@H]1CN(CC2CCOCC2)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3cc(C4CC4)n[nH]3)n[nH]c2C1(C)C	114182038	SHCJALQXTGLGKY-SJORKVTESA-N	524.670	3.254	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CCNCC5)OC4=O)cn3)nc2n1C1CCCC1	118599046	HHXHYZMMRQQXRI-UHFFFAOYSA-N	504.595	3.466	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]2(CCO2)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1	150602000	NBEHWEUFJOWMMI-MZWZFXBWSA-N	637.582	3.032	0	1	KGAF	
COc1ccc(C2=NO[C@@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc1N	169323602	HCHVSHJCPSYMGE-GOSISDBHSA-N	547.572	3.100	0	1	KGAF	
CCOC(=O)c1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1	169330465	POBVBOGGRZPTNV-UHFFFAOYSA-N	541.387	3.322	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2ccnc(OC)c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1	206325512	MHNXCQNJTDJPBJ-IOWSJCHKSA-N	609.727	3.333	0	1	KGAF	
O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccc(F)cc2)Cc2nc(=O)c3c([nH]2)CCOC3)CC1	208807845	GNEZFZTYMMBMNW-UHFFFAOYSA-N	536.579	3.245	0	1	KGAF	
CC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(O)CC2	299830179	LMCLZJUCRPHOCR-HTADZMAVSA-N	606.720	3.355	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc8c(cc7[nH]6)OCC(=O)N8)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906191	CRSDXRFXYLHBLA-SLRDAJKASA-N	607.704	3.291	0	1	KGAF	
O=C(c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1	586962484	XGAYABRXUQBWAK-BQQUOAEZSA-N	537.686	3.008	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(C(=O)O)cc2[nH]1	587179013	CARVUMRAKLGNIA-LLVKDONJSA-N	549.106	3.418	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1ccccc1F	587295937	XWTTWWRACKOMFF-NVGCTPTOSA-N	676.646	3.364	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1ccccc1	587308751	UCRSUUDFDWGMQM-NVGCTPTOSA-N	658.656	3.225	0	1	KGAF	
Cc1cccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)c1	587313106	BMJPTDJVLFXTED-PUJFXAHDSA-N	602.592	3.206	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(-c4ccc(O)cc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587313480	BZHJFCHPDBZSRR-CUOCVEGISA-N	614.603	3.010	0	1	KGAF	
CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2ccc(C(=O)OC)cc2O[C@H]2CCOC2)c1OCC	587926326	XDEXIIXATBHHRS-SFHVURJKSA-N	533.574	3.439	0	1	KGAF	
CC1=CC[C@H]([C@](C)(O)[C@@H]2CC[C@]3(C)[C@@H]4C[C@H](O)[C@@H]5C(C)(C)OC(=O)C=C[C@]56C[C@]46C[C@@H](O)[C@]23C)OC1=O	2356339568	QCYCYOUXODNCMX-JKROMQIVSA-N	514.659	3.452	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O)[C@@H]1[C@H](C(=O)O)C=C[C@H]1c1cc[nH]c(=N)c1	2356447364	PJPXQGSKZGSJNW-VKSZNZNCSA-N	679.767	3.484	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)Nc3cccc(-c4nnn(C)n4)c3)c(=O)cc1[C@@H](NC(C)=O)CC2	2356528586	ACHSOLBIGWGKKJ-OSPHWJPCSA-N	613.675	3.493	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H](C2)[C@H](O)C[C@@]24CC[C@H](C5=CC(=O)OC5)[C@@](C)(CC[C@H]23)C4=O)O[C@H](C)[C@H]1O	2356571414	QPZMHMQJFSIUJO-HEIKQIJQSA-N	532.674	3.318	0	1	KGAF	
C[C@H](O)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO	2356583179	MCVKSYYBBHNAFN-NDSYWYKBSA-N	598.815	3.005	0	1	KGAF	
CC(=O)OC[C@]12[C@H](Oc3ccccc3)C(=O)[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2Oc1ccccc1	2356668592	UYXVZENRQIZTDR-SPBJERTHSA-N	610.656	3.196	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356756475	IWLKKMZNFBKYCF-RZKYJHCPSA-N	809.003	3.110	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)C[C@H](O)[C@@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]23C(=O)O[C@](C)(C=CC=C(C)C)[C@@H]13	2356792606	JXQSTYNCEXSPKS-FGCMETQFSA-N	905.088	3.120	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]([C@H](CO)c2cccc(O)c2)c2cc[nH]c(=N)c2CC[C@@H](CC2=CN[C](N)C=C2)[C@@]1(C)O3	2356864170	NZCTWHUHLUPETD-KUKOSJBFSA-N	765.840	3.400	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1ccc2ccccc2c1	61946291	PZGTZQIYRXDXGV-UMEGOILYSA-N	509.607	3.087	0	3	KGAF	
O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1	786120	HAEYXUKHGQBQEW-IRLDBZIGSA-N	500.477	3.492	0	1	KGAF	
COc1ccc2c(c1)[C@@](O)(CNCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CC2	13439711	ZEEFXHMYCQNCCD-LJAQVGFWSA-N	523.699	3.262	0	1	KGAF	
COC(=O)[C@H](Cc1ccc(O)c(Oc2ccc(C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)OC)cc2)c1)NC(=O)OCc1ccccc1	26566539	IGAOZGMOROAEDW-KCHLEUMXSA-N	736.775	3.164	0	1	KGAF	
CCSCC[C@@H](N)[C@H](O)C(=O)Nc1ccc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1	26936178	LHZSYOAHKZZQNZ-XQXXAQTASA-N	503.621	3.134	0	1	KGAF	
COc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(OC[C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O)cc2)cc1	27321958	GZDYAEFYLVZHGJ-OKJLNILFSA-N	563.647	3.255	0	1	KGAF	
CCC[C@@H](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)NC[C@@H](C)CC	28385693	HEYZRIKYGFPDQJ-LHNMAFEQSA-N	709.933	3.330	0	1	KGAF	
C[C@H](Cc1ccc(Oc2nonc2S(=O)(=O)c2ccccc2)cc1)NC[C@@H](O)c1cc(O)cc(O)c1	28711794	JALNJHGDXYTHLQ-WAIKUNEKSA-N	511.556	3.360	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C)CC3)cc(-c3ccccc3)n2)CC1	49711195	CFWYHYMUFOIPRO-SANMLTNESA-N	609.724	3.266	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1	64726036	ICZPJFGVMHFQHA-ZDJNHPEVSA-N	512.654	3.219	0	1	KGAF	
COc1cc([C@H]2c3c(cc4c(c3OC)OCO4)C[C@H](COC(C)=O)[C@H]2COC(C)=O)cc(OC)c1O	71316129	CVKBCUSNCVHWLY-JBYIUTFZSA-N	502.516	3.193	0	1	KGAF	
C/C=C(/CCNC)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1	85595247	ZVWDXPNCBSIDNX-HSNAVMNPSA-N	629.714	3.330	0	1	KGAF	biogenic,in-vitro
COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]1C	95688628	UCVRUKRGUKDLJG-QZTZHPFYSA-N	515.582	3.057	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95699989	MYPQCVXZDQHXKL-FYQCMVGJSA-N	574.721	3.452	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95755139	KBGZPWAPJDTCOK-BALWLHIASA-N	570.687	3.303	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCCN1CCCCC1	95901879	VIZOEWJOWGMLTK-WWUYVNTOSA-N	508.619	3.317	0	1	KGAF	
CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@H]2Cc3ccccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1	103250127	TYXHMZBEDPKUQY-PCWYLRNLSA-N	587.765	3.332	0	1	KGAF	
COc1ncc(-c2ccc3nc(N)n(C4CCOCC4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F	103264458	BTUKQVYIQOODQH-UHFFFAOYSA-N	543.552	3.480	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2CCSC)cc1	104371446	REEBTTVTTXMDFM-AZGAKELHSA-N	554.713	3.018	0	1	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2	104454769	VADLAZDNRQFWHT-WBJKNQCFSA-N	593.721	3.479	0	1	KGAF	
C[C@@H]1CC[C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1	119257236	IDGKMGZVTKHZDA-XELFTVPASA-N	559.788	3.479	0	1	KGAF	in-man
CC(=O)OC[C@@]12[C@@H](O)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O	136333063	MJQBXIARHDEUEF-VWOMBVBFSA-N	610.656	3.002	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)OC[C@H](C)O)c(F)c3)c2C1=O	142179800	MQJFAZWGXMAKSW-RYQLBKOJSA-N	543.596	3.213	0	1	KGAF	
COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@H]5CCO5)C4)c(=O)c3n2)c1	169329326	VSUOMXAZFZVBJV-NZQKXSOJSA-N	500.603	3.462	0	1	KGAF	
COc1cc2c(O[C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	169332093	BKJXLGUSQKIEGG-VLRDDJHDSA-N	638.578	3.453	0	1	KGAF	
Cn1nc(Nc2nc(N[C@@H](COC(=O)NCc3cc(=O)c(O)cn3O)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C	169702580	VFNFXRQNFMGZCF-IBGZPJMESA-N	588.629	3.312	0	1	KGAF	
COc1cc([C@H]2[C@H](C(=O)N3CCC=CC3=O)[C@@H](c3cc(OC)c4c(c3)OCO4)[C@@H]2C(=O)N2CCC=CC2=O)cc(OC)c1OC	238753124	RANXPERGLCULGS-FXCIUYFGSA-N	618.639	3.193	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](C5=CC(=O)O[C@H]5O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C	238787219	WJECNELINURYJS-MWDYABCXSA-N	586.678	3.445	0	1	KGAF	
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(CO)CC[C@]12C	255287315	ZMDHURZBJVNEPM-MLFDEFIASA-N	636.867	3.073	0	1	KGAF	
CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H](NN2C(=O)c3ccccc3C2=O)[C@H]1/C=C/c1ccccc1	299848550	LIGSDZPLMXWIHO-KPQGBZKFSA-N	509.562	3.254	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	299872093	ZYJLVFQYADOECE-KMMDHRILSA-N	700.840	3.426	0	1	KGAF	
O=c1cccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)n1CCOc1ccccc1Cl	587064333	QINQOBDIXHIPIR-UHFFFAOYSA-N	514.991	3.145	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1	587220800	DPGCJBOLTIYDJF-PNCHPQGNSA-N	629.556	3.397	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCC[C@H]2CCc2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314354	XMTUMKXIDUOSRK-ZDSRWLIASA-N	604.652	3.068	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@H](c4ccccc4O)Oc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314939	KYIGCTJKFPLVSG-CFYGRQDYSA-N	656.640	3.021	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H]4Oc5ccccc5C(=O)[C@H]4C(=O)c4ccco4)[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](O)[C@H](O)[C@H]1O	587617743	QTTVKSVRKAPWPV-JVXHHBBPSA-N	762.849	3.287	0	1	KGAF	
CC(=O)NCCNS(=O)(=O)c1cnc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c(C)c1	653760135	SSGLCIFUPATCNO-UHFFFAOYSA-N	575.647	3.125	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12C[C@H](C)c1c(C)cccc12	961946928	CIEAQGIIPXLKBL-IOJIPJGJSA-N	511.622	3.437	0	1	KGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1	1772607768	IIHJPMNOLFWOFY-MRXNPFEDSA-N	526.018	3.496	0	1	KGAF	
O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1	1772618016	VOALEHQCPCCOSX-MOUTVQLLSA-N	516.575	3.431	0	1	KGAF	
CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@H](CC23CCC(CC2)C3)NC(=O)c2ccc3ccccc3c2)C1	1857605370	ZMJYBBURYUUMBA-NCKGXNQNSA-N	711.864	3.443	0	1	KGAF	
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(=Nc4ccccc4)[nH]c3[C@H](C)[C@@H]2[C@H]1O	2356319830	IOWGZULLMXPSFE-KUTJCOALSA-N	512.720	3.446	0	1	KGAF	
C[C@@H]1CCC[C@@H](OC(=O)[C@]2(CCC(=O)O)OC(=O)C(O)=C2c2ccccc2)CC(=O)Cc2cc(O)cc(O)c2C(=O)O1	2356324723	UCDWMSCIASSXFW-OOKUUPAKSA-N	582.558	3.370	0	1	KGAF	
CC(=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]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@H](O)C[C@@]12C)CO	2356571962	LJXHGBBGOLNHCU-DBHSGJNZSA-N	638.883	3.297	0	1	KGAF	
CC(=O)OC[C@]12[C@H](Oc3ccccc3)C(=O)[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@H]2Oc1ccccc1	2356668591	UYXVZENRQIZTDR-MVDRSKACSA-N	610.656	3.196	0	1	KGAF	
CC=C(C)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](C)C=C(C)C=CCC(C)=CCc1nc(OC)c(OC)c(O)c1C	2356707100	YQOARHMNLCWEPG-GNZSCSCYSA-N	577.715	3.282	0	1	KGAF	
CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	777065	FALWKUKKUCSICN-ISKFKSNPSA-N	514.667	3.096	0	1	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	789514	IZZDLASTITXCKN-RPWUZVMVSA-N	553.704	3.266	0	1	KGAF	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)[C@H](SC(=O)c2ccccn2)C(C)C)CCCC1	26847432	TXYVFJYOJBKTMH-XZOQPEGZSA-N	541.670	3.405	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O	28466311	HROADJGQUKVYRU-YFNVFCEMSA-N	710.729	3.114	0	1	KGAF	
COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1	28476321	JPGQNHAWHNRZIL-UOKUTGRNSA-N	527.522	3.455	0	1	KGAF	
CC(=O)Oc1ccc2c(OC(C)=O)c(Cc3c(OC(C)=O)c4ccc(OC(C)=O)c(OC(C)=O)c4oc3=O)c(=O)oc2c1OC(C)=O	28709403	VPLPOPOZDRHICA-UHFFFAOYSA-N	652.517	3.042	0	1	KGAF	
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(N(C(C)C)S(C)(=O)=O)ccc3N2)c1=O	29046458	ICEDODFRTRRTIQ-UHFFFAOYSA-N	579.726	3.459	0	1	KGAF	
COc1cc(F)c2nccc([C@@H](O)CN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1	34272805	QADVLLAVDNVSTJ-NJYVYQBISA-N	515.586	3.057	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1	36216260	RTMKKGXDPBYWCA-DYIKCSJPSA-N	571.722	3.085	0	1	KGAF	in-vivo
COc1cc2c(O[C@H]3OC[C@@H](OC)[C@@H](OC)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	49744911	FCOQWUOWHWHTJP-BTBRWJRTSA-N	540.521	3.049	0	1	KGAF	
O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC[C@@H](CCNS(=O)(=O)C(F)(F)F)C1	64528041	LDWKJEMTUZWRTE-INIZCTEOSA-N	597.634	3.247	0	1	KGAF	
Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O	95610503	VIQURDAREXEADC-ZYADHFCISA-N	839.995	3.476	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2	95687260	AKZWMHDEGJRRDW-QZTZHPFYSA-N	515.582	3.057	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1	95819146	BWKAZYYAMLSJGW-GQIGMWPISA-N	597.720	3.260	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95833906	WGJMZZVUHBZMRX-XXAUWVGASA-N	601.747	3.337	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95854746	KUULAZFVSMPUFO-YYULODDRSA-N	509.603	3.085	0	1	KGAF	
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)c4cc5ccccc5[nH]4)c(=O)oc3c2C)OC1(C)C	96914712	AMSXLWIRWDTINI-PCEGQDSGSA-N	551.552	3.189	0	1	KGAF	
COc1ccc(NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1	96928571	NJDIFQPGZURQIX-TZYHBYERSA-N	565.696	3.142	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2(Cc3ccccc3C2)[C@@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(=O)NC1CC1	96939029	AQYYJZAJJJAMNQ-JKYALRRQSA-N	753.945	3.205	0	1	KGAF	
COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@H]1CCCC(=O)[C@H]13	100022276	HMSNLNAQKOGORB-NPEIBPANSA-N	530.577	3.114	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccccc3)C1=O)N2	101996622	QWZBWNVJMCEMGE-YBWWRTOPSA-N	556.666	3.230	0	1	KGAF	
N#Cc1cc(S(=O)(=O)C2CC2)c2cnn([C@@H](CC3CCOCC3)C(=O)Nc3ncc(F)s3)c2c1	148685031	XLQHBYCHEWPRHA-SFHVURJKSA-N	503.581	3.436	0	1	KGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C(=O)N3CCCC3)CC2)C1	149086870	NUJRHPJAXPKITR-UHFFFAOYSA-N	504.557	3.042	0	1	KGAF	
CC(C)=CC[C@@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)/C(C)=C/C=C/C(C)=C/[C@@](C)(O)C/C=C/C=C/C(=O)O	169622929	LUVNAVZCRYWYPQ-PCFKTCCMSA-N	506.636	3.342	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc2c1OCO2	201520406	VTYVGPXPXUWPGH-NYDSKATKSA-N	512.607	3.319	0	1	KGAF	
O=C(c1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3s2)cc1)N1CCN(CCO)CC1	205522236	AWKFPJUIZIXSKT-HSZRJFAPSA-N	503.628	3.254	0	1	KGAF	
CCOC(=O)[C@H](CC12CCC(NCc3ccc4c(n3)NC(=O)CO4)(CC1)CO2)c1c(F)cnc2ccc(OC)nc12	206093408	UEZIYLVGDRBFHQ-LCIRKBKPSA-N	565.602	3.412	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCCCC=Cc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1	254050984	KSTOKTRCDFWYNB-OYQICFEYSA-N	705.834	3.344	0	1	KGAF	
O=c1ccn([C@@H]2O[C@H](CO[C@@H]3CCCCO3)[C@H](O[C@@H]3CCCCO3)[C@@H]2O[C@H]2CCCCO2)c(=O)n1-c1ccccc1	254081265	YBQVRHHWTGXDDA-XURNPJAGSA-N	572.655	3.263	0	1	KGAF	
COC(=O)[C@H](N[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(O)nc2=O)C[C@H]1F)OCC(Cl)(Cl)Cl)C(C)C	299808497	WUBZKMYXKOPVEY-KYWCGPPESA-N	568.750	3.182	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(CC2=C[C@H]3C=CS[C@H]3S2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	299808615	XJPWYIFOSHVNSZ-NDBHHTJDSA-N	719.852	3.100	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cncc(C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205297	OYZDFGVFUJPQOD-HRSKYJMSSA-N	546.628	3.288	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2ccc(F)c(F)c2)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291608	RUYBMKBFAVNLHC-ZWQRWEADSA-N	648.611	3.312	0	1	KGAF	
COc1ccc(C=O)cc1COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587308196	QYIWSWYCPAMZMG-FBYUKEOBSA-N	686.666	3.037	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12CCC[C@@H]2[C@H]1COCCN1C(=O)OC(C)(C)C	962039567	APWVSLLPTQXKJB-IQUKWGQZSA-N	620.747	3.010	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)OCC)c(OCC)c2)o1)[C@@H](CC)N(O)C=O	1857552867	NCAMRNBZJLTWKF-YFNKSVMNSA-N	660.721	3.108	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@H](O)CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)O[C@@H](CO)[C@H]1OC(C)=O	2356328979	NQZJUEANUWEVDA-GLMZQSKVSA-N	967.156	3.126	0	1	KGAF	
CCCCCC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@H]1OC(=O)[C@H](C)CC	2356428412	KUQHIFVAWNVHTI-FFTPPVLFSA-N	534.606	3.092	0	1	KGAF	
O=C1N[C@H](Cc2cccs2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6cccs6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]12	2356456299	YIZDINXMVMHDJP-ORPQAEHWSA-N	676.824	3.173	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H](OC(C)=O)[C@H]([C@@H](C)CC[C@@H](O)C(C)(C)O)[C@]3(C)CC[C@@]23C[C@]32CC[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(C)(C)[C@H]12	2356516879	NJIQQXHLXWPSBN-CRZXZULUSA-N	738.956	3.242	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COC[C@@H]7CCC[C@@H]5[C@@H]76)CO4)[C@@H](O)[C@H]3O)c2c1O	2356558552	COSLRISRBQLTBR-FEXYSCQJSA-N	706.785	3.420	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2[C@H](O)C=C3C[C@@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@H](O)C[C@@H]3OC(=O)C=Cc1ccccc1	2356577875	VMOOHFUGVODOEB-PNWYUJHWSA-N	538.637	3.298	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356824932	HACNTTHWRIRUOC-WDOHMSSCSA-N	586.634	3.383	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	777732	LWECFOXFEILPSA-NDEPHWFRSA-N	548.684	3.002	0	1	KGAF	
CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C(C)C)c1	3834157	OBICCCFHLMVXDQ-MHZLTWQESA-N	619.854	3.334	0	1	KGAF	
CCCNC(=O)c1ccc(NC(=O)[C@@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1	27102253	JGCVLBQWIPMLIG-WNJJXGMVSA-N	584.695	3.089	0	1	KGAF	
COc1cc(N[C@H](C)CCCN[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)O)c2ncccc2c1	28002574	VAVHMTIFAZUYKL-QADMTWKBSA-N	572.751	3.031	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(=O)NCc1ccccc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1	28819948	KTWBJFODUVPAIL-AEYHRTIPSA-N	748.966	3.191	0	1	KGAF	
O=C([C@@H]1C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(CCCO)C1)N1CCN(c2ccccn2)CC1	29038682	OTBHQIBQOAQNAT-KKLQWCBXSA-N	538.490	3.387	0	1	KGAF	
Cc1cc(Cl)ccc1NC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H]2CC(=O)O[C@@H]2O)C1=O	36143563	PBQHVEWSGIMXQE-CTWZREHQSA-N	591.020	3.200	0	1	KGAF	
COc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccc(OC)c(OC)c2)c1	44404724	FCGGDRMHFWJNNR-DEOSSOPVSA-N	562.619	3.297	0	1	KGAF	
NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1	89469592	MMIHYNVQXYWTFM-PKTZIBPZSA-N	565.648	3.199	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95754207	WCIPZIUGQUIAMY-CUAXAMRHSA-N	655.195	3.215	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1	95781865	LNVPLDSXTNAJPQ-QAAVFVPKSA-N	709.863	3.476	0	1	KGAF	
COc1ccc(CN2CC3(CN(C(=O)C4CCOCC4)C3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc1	95793742	OZCFGWAZRIDRSA-SANMLTNESA-N	519.642	3.251	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95834611	HVTZBCWXWCGGCZ-FYQCMVGJSA-N	619.737	3.476	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1	95835489	FZDXLENYXHKFRO-DSNGTPCMSA-N	629.736	3.414	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cc(Br)ccc2F)CC1	104186646	SOHWIOARZRMTNG-GMAHTHKFSA-N	503.416	3.434	0	1	KGAF	
NCCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1	104332389	SRDKIPSGWZMZIO-VEEOACQBSA-N	583.733	3.228	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)N2CCCNCC2)cs1	104941204	WFRWPWJRLAHQEL-LJQANCHMSA-N	536.658	3.140	0	1	KGAF	
C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCc2ccc(F)cc2O1	114625590	FLMZYRKPDRKZHN-IFGWQFMBSA-N	573.109	3.251	0	1	KGAF	
Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCC(=O)NC[C@@H](O)CO)c[nH]4)c3)cc2)c1	116233711	HSNMPBQBRKJSNS-HXUWFJFHSA-N	576.585	3.160	0	1	KGAF	
OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[C@H]4c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	162492612	HWGLAKWMDNDFJI-HJTPYMFFSA-N	616.619	3.124	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCC(=O)O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O	163026995	HLIHPODCOYBKPV-XZDKCQRISA-N	788.902	3.218	0	1	KGAF	
COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)C(C)(C)C)C(C)=C1C3(C)C	169342397	UBIDAAIEPYDUKF-GPIZQVMESA-N	869.914	3.434	0	1	KGAF	
Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc1Cl	195203309	QQUUFEFCHOAQKI-ASOOTCFRSA-N	599.172	3.401	0	1	KGAF	
C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4[C@](C)(CO)C(=O)CC[C@@]45C[C@@]35CC[C@]12C	255222664	KIGVCZYFPXRACV-MZEQVJMHSA-N	506.724	3.457	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]4[C@H](OC(C)=O)[C@@H](O)[C@]4(C)[C@H](C(C)=O)CC[C@]54O)C3)C[C@H]2OC)O[C@H](C)[C@H]1O	255263187	RQZNXGFLPMTEGN-PWUGOEBMSA-N	694.859	3.213	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)NCCCN(CCCNC(=O)[C@@H](N)Cc1ccccc1)C(=O)Cc1cccc2ccccc12	299841266	YWBKTNAXILFTMG-LQJZCPKCSA-N	593.772	3.364	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	299886249	WWKWMNMPQDARMI-CGWDXKRDSA-N	506.640	3.035	0	1	KGAF	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	586960382	BNGFRWXUMCQZJL-NSHDSACASA-N	529.565	3.417	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@H](COc2ncc(Br)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1	587287388	UKTMBRUPMNYTOJ-GKRYDNMFSA-N	801.640	3.431	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2csc(-c4ccc(Cl)cc4)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318613	ITVJGCSNBJHYKT-QULIRHMPSA-N	640.066	3.414	0	1	KGAF	
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1c1cc2c(O)nc(O)nc2nc1[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	587560213	DIEDQQPLABAVQN-FWTSWBASSA-N	589.601	3.347	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587843470	ZSQGAHQNNQJPQX-IQMFZBJNSA-N	541.439	3.252	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2C1(CC(=O)OC)CC(=O)OC	962997130	RQPXXVHMIPNQRL-UHFFFAOYSA-N	517.962	3.336	0	1	KGAF	
Nc1cc(Br)ccc1[C@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963686351	JWXNEOGSAVAJKZ-VABKMULXSA-N	510.388	3.234	0	1	KGAF	
COc1cccc(N2CCN(c3nc(O)c(-c4nc5ccccc5s4)c(N[C@@H]4CCCNC4)n3)CC2)n1	1772592936	IWKNBJSPUMBMHI-QGZVFWFLSA-N	518.647	3.353	0	1	KGAF	
CN(C)C[C@@H]1CCCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1	1772623424	WRHHAYPBUBUWPI-INIZCTEOSA-N	602.046	3.482	0	1	KGAF	
CN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6nc(O)sc6c5)c34)C2)C[C@@H]1CCO	1772632336	FEKQZJPXNBNQKN-HOCLYGCPSA-N	524.672	3.380	0	1	KGAF	
Cn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cc(F)cc(I)c3)c(F)c2)c1	1772636858	GGSOSXFPDRRHOZ-HXUWFJFHSA-N	576.345	3.473	0	1	KGAF	
C[C@H](c1cc2ccccn2c1-c1ccc(=O)n(CCN2CCOCC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21	1857545674	IVSDBHXADQOHFH-LJQANCHMSA-N	595.639	3.338	0	1	KGAF	
C[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)OC(=O)[C@@H]2CCCN2C1=O	1857595793	VZPCTYXYROFNQP-MLQIYEICSA-N	847.839	3.014	0	1	KGAF	
CC1(C)c2[nH][nH]c(=N)c2CN1C1=Nc2c(C(N)=O)cccc2[C@H](NCc2c(F)cccc2C(F)(F)F)N1	1857643456	GEMZAKSGOONGIT-OAQYLSRUSA-N	516.503	3.209	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OC(C)=O)C[C@]3(C)C4=CC[C@]5(C)[C@@H]6[C@H](O)C[C@H](C(C)C)[C@]6(COC(C)=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@H]3C2(C)C)[C@@H](O)[C@H](O)[C@H]1O	2356346239	MIOBGTKJTCKTTC-LEUOVJLDSA-N	778.977	3.446	0	1	KGAF	
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](Cc2ccc(O)cc2)N(C)C1=O	2356545107	MOHJMEJNJVKXED-HPMAGDRPSA-N	703.874	3.445	0	1	KGAF	
CC1=C2C[C@@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@@H]2CC[C@@H]1[C@H](C)[C@H]1CC[C@H](C)CN1C	2356592945	QPROHGSYTDPALP-AYCCXZSGSA-N	589.814	3.296	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]3(C)[C@@H]([C@H](C)OC(C)=O)CC[C@@]43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356784033	MYNYJQCOFLMCEM-GEWWSKODSA-N	802.955	3.188	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)C(C)C)C(C)C)C(C)C)C(C)C	2356850639	PRSLJVZAOGJMJE-FKWFRFQNSA-N	598.833	3.177	0	1	KGAF	
C[C@H](CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356870842	XVGGCTBKQGRTJH-FCEUDEJESA-N	549.753	3.411	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccccc1)C(=O)N2	752091	LPVWEMFQRSVWOS-LITSAYRRSA-N	578.710	3.107	0	1	KGAF	
COc1ccc([C@H]2Oc3ccc4cc3[C@@H]2C(=O)N2CCCCNCCCN[C@H]4CC(=O)NCCC2)cc1	13370460	INJJYAJWOISOND-SAAIGDAKSA-N	506.647	3.055	0	1	KGAF	biogenic
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12	26186278	KIQQXGGGWLLEMC-WOEHHYBBSA-N	556.638	3.279	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3O	27651039	FOZBWZULAJBTRQ-URWCZISLSA-N	542.581	3.052	0	1	KGAF	
CCCN(CC1CC1)c1cc(C(=O)N[C@H](CO)Cc2cc(F)cc(F)c2)cc(N(C)S(=O)(=O)C(C)C)n1	28706454	IKGRUPPYIQOVJN-QHCPKHFHSA-N	538.661	3.494	0	1	KGAF	
CC[C@@H]1CCC[C@H](C2(OC(=O)N3C[C@@H]4CC[C@H](C3)N4CCO)CC2)N1S(=O)(=O)c1ccc(F)c(F)c1	28827259	XWKRTKOWMQDAIK-CROMWVBPSA-N	527.634	3.097	0	1	KGAF	
CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3(C)CCCCC3)CC2)C1	28949911	KUUZDVYQUFQCFF-IZZNHLLZSA-N	571.782	3.251	0	1	KGAF	
CC(C)/C=C/C[C@@H]1CN(C2CCCC2)[C@@H](O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O	49679521	ZPRFVAJFXGJDPA-PMBHYLQBSA-N	538.692	3.178	0	1	KGAF	
CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC(C)C)CC4)c3n2)cc1	49784871	LGSOBLATILGMLK-UHFFFAOYSA-N	522.610	3.263	0	1	KGAF	
CCN(CC)CCNc1nc(N)nc(Nc2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)n1	58603633	PAHMSTDOEPXSAB-UHFFFAOYSA-N	515.644	3.156	0	1	KGAF	
CC(C)(C)OC(=O)[C@@H](NC(=O)N[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(C)(C)C	59029438	XXGJUQCAAYVQPH-LQCCLCBXSA-N	647.858	3.347	0	1	KGAF	
O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1ccc(N2CCNCC2)cc1	71294880	UHPGIQNRUBLIGG-FYBSXPHGSA-N	535.604	3.196	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198123	USZRCUURMNRQJG-NPJMLQJUSA-N	517.667	3.097	0	1	KGAF	
CCCCCC[C@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)[C@@H](C)CC	83923505	KUQHIFVAWNVHTI-OTOXJZHISA-N	534.606	3.092	0	1	KGAF	in-vitro
COc1cc2c3c(c1O)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3N(S(=O)(=O)C(F)(F)F)CC2=O	84669804	OZTKCURXTLGONV-LBPRGKRZSA-N	517.478	3.429	0	1	KGAF	
CCOC(=O)CCc1cc2c(C3CCCCC3)coc2c(OC2CCCC2)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	85567330	KVXYFHCFOQNLDU-MFJKPQNMSA-N	562.656	3.476	0	1	KGAF	biogenic,in-vitro
CCCn1c(=O)c2[nH]c(-c3cnn(C[C@@H](O)[C@@H]4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CCC)c1=O	88247988	SKQMAXUNPDACBV-OXQOHEQNSA-N	573.576	3.003	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95537848	WIOLZBJHNBDQLE-ZYADHFCISA-N	843.954	3.319	0	1	KGAF	
CC1(C)O[C@H]2N3[C@@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5Cc4ccccc4)[C@H]1O7)[C@H]3OC2(C)C	95563601	XQCFLBQQSWNZRE-IVNFQQFMSA-N	546.664	3.413	0	1	KGAF	
CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O	95610443	ZIICIHXPLZOIIX-CHXCTFQWSA-N	851.018	3.141	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1	95900644	IOAZXSSJEHBWSP-BQLGRQSHSA-N	544.576	3.467	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2	96270478	YLBAJFNJBXXSBQ-MICHIILISA-N	593.184	3.313	0	1	KGAF	
COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cnn(CC(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F	96284108	HRIOTEGBWIQIPA-CVTGWVDTSA-N	564.646	3.047	0	1	KGAF	
NC(=O)[C@]12CC3C[C@@H](C1)[C@@H](NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCCC1)[C@H](C3)C2	100066601	DGTYTWGBTCSTOI-XCTGOSIOSA-N	519.612	3.332	0	1	KGAF	
Oc1ccc([C@H]2Oc3c(c(O)cc4c3[C@@H]3c5c(O)cc(O)cc5O[C@@](c5ccc(O)cc5)(O4)[C@@H]3O)C[C@H]2O)cc1	100267034	LQRHGTVFFPMWCG-HNDQUADJSA-N	544.512	3.382	0	1	KGAF	
CN(C)CCNC(=O)NCc1cccc(-c2cc(CC(=O)O)cc(-c3cc4[nH]c(N)ccc-4n3)c2O)c1	101413783	STZWMWWXPDYJGG-UHFFFAOYSA-N	502.575	3.124	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4ccc(OC(C)C)cc4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105115740	ZIUATEPPFXOTKJ-QHCPKHFHSA-N	562.671	3.477	0	1	KGAF	
CC[C@@H](C)C(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)c1ccoc1)[C@@H]2OC(=O)c1ccoc1)[C@H]3OC(C)=O	162906051	XVZIBJCJWVZVHE-YSCMOSBRSA-N	732.732	3.327	0	1	KGAF	
CCNCCCCNCCCCNCCCCNCCCCNC/C=C/CNCCCCNCCCCNCCCCNCCCNCC	169322417	JYAHXSYDAFPHIN-BUHFOSPRSA-N	697.203	3.330	0	1	KGAF	
CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)c1cnccn1)S(=O)(=O)c1ccc(N)cc1	169702521	WXVIHUMJAOKCFL-IGKIAQTJSA-N	675.650	3.157	0	1	KGAF	
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]([C@H]8COC(=O)C8)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	253637607	WWCGMGNIMDOEGK-KBEMVCBOSA-N	766.966	3.327	0	1	KGAF	
O=C(C[C@@H]1CC=CCC[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1	299813648	GLXSTHXGWBHPKH-GSLIJJQTSA-N	510.606	3.110	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	299878351	IWZLTGAVGFJPHM-CPPMQADQSA-N	525.646	3.012	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)O)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586909761	MDZPDWHJNRJZCV-NNHKZEROSA-N	616.733	3.207	0	1	KGAF	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1	586945934	CXVAKDNKPOEPRH-NSHDSACASA-N	518.764	3.340	0	1	KGAF	
O=C(O)CC[C@@]1(c2ccccc2)CCCC[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318724	KYBKLUDLDXDUNF-YBGPITAJSA-N	662.688	3.012	0	1	KGAF	
CC1=C(CCN2CCC(c3noc4cc(F)ccc34)CC2)C(=O)N2CCc3cc4c(O)nc(O)nc4nc3[C@@H]2N1	587369535	KFQDZUWRTKASQJ-RUZDIDTESA-N	545.575	3.247	0	1	KGAF	
CS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)[C@@]1(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc31)C(NC=O)=CO2	963699049	BCIRIYVATOPXAI-AZRGUZCDSA-N	684.727	3.106	0	1	KGAF	
CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(-c4nn[nH]n4)c3)c(=O)c3cc(OCCN)ccc31)OCO2	1772576958	DKRMKDLKTIKQIE-UHFFFAOYSA-N	568.590	3.148	0	1	KGAF	
CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1cc2ccc(-c3ccccc3)cc2[nH]1)C(C)C)C(=O)OCC	1772607763	IBLYZQGUVZJKDH-LXFBAYGMSA-N	578.666	3.097	0	1	KGAF	
COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnc(=N)[nH]c4)ccc3s1)CCNC2	1857619869	VTFCYKJQZMZOOY-UHFFFAOYSA-N	509.661	3.105	0	1	KGAF	
Cc1c(OC[C@@H](O)CO)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12	1857770274	AEAOPPHJQXFHPG-IBGZPJMESA-N	553.522	3.198	0	1	KGAF	
CO[C@@H]1[C@H]2C[C@H]3C(C)(C)O[C@@](CC=C(C)C(=O)O)(C2=O)[C@]32Oc3c(C[C@@H](O)C(C)(C)O)c4c(c(O)c3C(=O)[C@H]12)C=CC(C)(C)O4	2356386842	YACUINUOCLLMGT-FZBACNDISA-N	626.699	3.383	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2[C@H](OC(=O)c3cccnc3)[C@]3(OC2(C)C)[C@]1(C)[C@@H](OC(=O)C=Cc1ccccc1)[C@@H](O)C[C@@]3(C)O	2356414928	VOPIONKNVUFWFB-LLRKZKBYSA-N	579.646	3.253	0	1	KGAF	
CCCCC[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)[C@H](C)C(C)C	2356457958	FKJLKGUXRIDXTL-NSRXSNGDSA-N	548.633	3.336	0	1	KGAF	
CC(C)CC[C@@H](O)[C@H](C)[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356504617	YCZAEBFSTKVRIP-JCEBMGGBSA-N	580.803	3.153	0	1	KGAF	
CCCCCC=CCC=CC=CC=C[C@H](SC[C@H](NC(=O)CC[C@H](NC)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	2356511604	FPLBRCJNODNRQZ-CQJMVLFOSA-N	639.812	3.038	0	1	KGAF	
CC(C)[C@@H](O)CC[C@@H](C)[C@@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356608793	HYOCMBNXSGMCAY-DSXDLHAGSA-N	532.740	3.323	0	1	KGAF	
C[C@@H]1[C@@H]2OC(C)(C)[C@H](O)[C@]2(O)O[C@@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6OC(=O)CC(=O)O)CC[C@@]56C[C@]46CC[C@]3(C)[C@H]12	2356626487	AFYXHCBYFISKFY-SXNBRQKGSA-N	706.870	3.147	0	1	KGAF	
COC(=O)C1=C2[C@]3([C@H]4C[C@H]5[C@@H](CC[C@H](C)N53)[C@]2(O)C4)[C@@H]2CCC[C@H](OC)[C@@H]2[C@@H]1C(=O)Oc1ccccc1	2356681674	BRYWWWMAZRWRKK-JOEHCDBSSA-N	507.627	3.499	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(O[C@H]3CCCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1	27422980	YHCNYPORDPPMLH-OALUTQOASA-N	597.575	3.217	0	1	KGAF	
COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)NCCCN2CCC(c3ccccn3)CC2)C(O)=N1	28760598	RLZUJMCQGKSUPO-AHWVRZQESA-N	556.610	3.489	0	1	KGAF	
CC(C)(C)C(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1	28826221	VCFNNCKDEFBCPC-RBUKOAKNSA-N	527.046	3.338	0	1	KGAF	
C[C@H]1C(=O)Nc2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21	28957983	WAMWYZOEWMINIF-XLIONFOSSA-N	504.587	3.379	0	1	KGAF	
CNCc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1	29131262	AVPBCEQISPAHLX-VDZSZVPASA-N	510.016	3.141	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCCC(F)(F)F)cc13)N(C)S(=O)(=O)CC2	43123453	JBSIWTPPHNMPRR-LADGPHEKSA-N	566.646	3.227	0	1	KGAF	
CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCOC(=O)NCC)C(=O)Nc1nccs1)N(O)C=O	45325100	OVFXZTUBUDHBCB-AABGKKOBSA-N	525.672	3.306	0	1	KGAF	
CN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4cn3)sc2C1	49756541	GZCKMZURFJCTJE-ZYSHUDEJSA-N	541.077	3.075	0	1	KGAF	in-vitro
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)cc2)C(=O)O1)S(=O)(=O)c1ccc(CO)cc1	64447437	DRIIRUBMJVZAQF-NHKHRBQYSA-N	613.708	3.079	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3cn(-c4ccccc4)nc3CC(C)C)o2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	72123738	LKPMXGQUMCRWOZ-CBNWRBMVSA-N	630.676	3.296	0	1	KGAF	
CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1	95606693	VEYKAQHNVQSMEK-QMMMHVTISA-N	794.988	3.035	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@H]1C	95690613	GPEXLPSANWTTMU-DRSNIGMVSA-N	543.583	3.337	0	1	KGAF	
CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95773134	ZOEMVRGQCOXOOR-NAZDKBRTSA-N	527.728	3.195	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95838052	LCIZMKASZLKPBD-LOYIFYEOSA-N	601.747	3.337	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1	95899299	OHODHYUDYLBOHG-OLTCJGHMSA-N	500.617	3.321	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95900985	QUIMTGQEYLWUJB-DVUKNSKVSA-N	523.536	3.242	0	1	KGAF	
CC(C)[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)NCc2ccc(cc2)OCCOCCNC1=O	96126848	TZULDDUNYAGRDC-BHSUMJALSA-N	745.918	3.240	0	1	KGAF	
O[C@@](CN1CCN(CCCSc2nnc(-c3ccccc3F)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F	103237420	MIUORJPILCWCQU-SANMLTNESA-N	559.618	3.433	0	1	KGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2	104450660	MZYKIOFVMPUVCK-LBNVMWSVSA-N	581.710	3.336	0	1	KGAF	
COCCS(=O)(=O)[C@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccc(C(=O)N(C)C)c(F)c3)cc2s1	145503223	BHDADFJGYKPELZ-JOCHJYFZSA-N	593.634	3.053	0	1	KGAF	
NC(=O)[C@H]1CN(c2nc(N3CCC(COCCN4CCCC4)CC3)nc3scc(-c4ccccc4)c23)CCO1	146436998	YWQHXOQJYBFUNN-XMMPIXPASA-N	550.729	3.378	0	1	KGAF	
CCC(=O)O[C@H]1[C@@H](C)C[C@@]2(OC(C)=O)[C@@H]1[C@@H](OC(C)=O)[C@@]13CO[C@@](C)([C@@H]2OC(C)=O)[C@@H]1[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)c1ccccc1)C3=O	169358008	HVQVEQMVCYOICQ-LYYDOKCCSA-N	726.772	3.301	0	1	KGAF	
CC(C)C[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C	238753111	KNWLTQIEQCDNSD-LHCVFPOHSA-N	534.701	3.379	0	1	KGAF	
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](CCO[S@](=O)c2ccccc2)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	253712301	ZNTZJMDKXWRNNU-KDRVBBHTSA-N	898.122	3.103	0	1	KGAF	
C[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@H]4O[C@H](O)[C@H](O)[C@@H](C)[C@@H]4OS(=O)(=O)O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C)[C@@H](C)C(=O)NCCS(=O)(=O)O	299810732	YKMLGHCZMIDQKY-PVHWPSFQSA-N	858.060	3.077	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	299874425	BJLSKGCKIHXSHE-MJLPRTPSSA-N	589.689	3.218	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	299878830	JUWDKXSAMIVYNB-LUZMIZLMSA-N	517.070	3.322	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O)OCC	299884003	SJBVMCYHXUHDQE-UEQSERJNSA-N	524.595	3.291	0	1	KGAF	
COc1cc2c(cc1Nc1ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]1)CCCN(C(=O)CO)C2	473136106	XEYNCJLHGRIWJF-UHFFFAOYSA-N	560.076	3.497	0	1	KGAF	
CCCCNS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1	586944501	TZWNZGPRSCLENB-UHFFFAOYSA-N	568.121	3.253	0	1	KGAF	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	586960376	BNGFRWXUMCQZJL-LLVKDONJSA-N	529.565	3.417	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc(Br)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128667	OWVIVGFEPVOMSU-DZUOILHNSA-N	916.709	3.468	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cnc(-c4ccc5ccccc5c4)nc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587301674	JJGKNKBWYZPDDT-YRQNYXDJSA-N	650.640	3.247	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC2(CCC([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)CC2)CC1	587303597	UNHSPCUWKJHETB-HJSWHDQHSA-N	697.778	3.472	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Sc4ccccn4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587314635	MFBOSGUCJXQGSP-NOPWWDKOSA-N	631.659	3.183	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12CCNc1cccc(Br)c12	961790302	UVMXALSOYMQARB-IALVYGIMSA-N	577.479	3.200	0	1	KGAF	
COc1cc(OC)cc([C@@]2(c3ccc(C)cn3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1	961790398	VEGWLUMXYXOJQU-WQDXIGEJSA-N	608.695	3.391	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@H](Cc3cc5ccccc5[nH]3)N3C(=O)[C@H]5[C@H]6CC[C@@H](O6)[C@@H]5C3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	1772621960	BWCROLDCLFGNDX-ZLWUKLGTSA-N	735.746	3.485	0	1	KGAF	
C[C@@H]1COCCN1c1ccc(C(F)(F)F)c(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)n1	1772624949	HTPZZARNXXDSIZ-MRXNPFEDSA-N	571.608	3.330	0	1	KGAF	
CCC=CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O	2356312077	WFGNMSCJASVFQK-RBDCDMIISA-N	975.886	3.142	0	1	KGAF	
COc1ccc2cc1C=CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C)O2	2356385208	JNBWNLPBFQTODE-HXSXYBSHSA-N	627.827	3.182	0	1	KGAF	
O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@H](O)[C@](CO)(CC1=Cc2ccccc2CC1)O3	2356649312	IYUWAOFWKNLUGD-GKFGNYHGSA-N	544.556	3.438	0	1	KGAF	
COC(=O)C(CCC=C(C)C)=C1[C@H]2[C@H](O)C(=O)[C@@H]3[C@]4(C)CC[C@H](O)[C@H](C)[C@@H]4[C@H](OC(C)=O)[C@H](O)[C@@]3(C)[C@]2(C)C[C@H]1OC(C)=O	2356720742	IGKNMILCWNUNMK-XSWHNXNGSA-N	618.764	3.446	0	1	KGAF	
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]3C[C@](C)(OC(C)=O)C[C@H](O)[C@]3(OC(C)=O)C[C@]12C	2356763418	IJIJAFBMVYTMPE-SGRKRFMHSA-N	658.741	3.287	0	1	KGAF	
C[C@@H](CCC(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356820511	FLXKZFGVFOVEJM-YVANHOOMSA-N	520.711	3.228	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H]1[C@@H](C(=O)O)C=C[C@H]1C1=CCNC(N)=C1	2356823271	GKOOPERPTJKTBA-QVMIZZQRSA-N	709.837	3.127	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)NC(=O)[C@H](CCc2ccccc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O	2356832194	HZXYJCCVMAKAEX-IVZUNISYSA-N	852.112	3.410	0	1	KGAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1OC=O	14687566	HMAGEEKSMOZIOP-IDAMAFBJSA-N	520.534	3.316	0	1	KGAF	
CNC(=O)[C@@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C	14967692	BFIDKKSZGRMHCA-GKKOWRRISA-N	551.769	3.164	0	1	KGAF	
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCCN)c4Cl)cn3C)cn2C)cn1C	26576174	FVZWZXFKXWYKQG-UHFFFAOYSA-N	686.243	3.011	0	1	KGAF	
N=C(N)c1cccc(-n2nc(Cn3cncn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1	28398263	QMMXCSQBTSXHMF-UHFFFAOYSA-N	502.542	3.387	0	1	KGAF	
COc1cc([C@@H]2c3c(cc4c(c3OC)OCO4)C[C@H](COC(C)=O)[C@@H]2COC(C)=O)cc(OC)c1O	28636061	CVKBCUSNCVHWLY-FGSXEWAUSA-N	502.516	3.193	0	1	KGAF	biogenic
CCn1c2c(c(=O)n3ncc(C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)c13)CN(Cc1ccc(OC)cc1)CC2	38139849	WPDAGUPCJDNXGT-UHFFFAOYSA-N	568.678	3.248	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1	49793785	GBURRCYNBGYDSP-QFIPXVFZSA-N	631.787	3.158	0	1	KGAF	
CN(C)CC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1	60325100	HUUPFBKNECWODN-UHFFFAOYSA-N	505.278	3.201	0	1	KGAF	
Cc1ccc(C(=O)Nc2ccc(-n3cnn(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)c3=O)cc2)cc1C	72178829	LFTYFBVIDZWWTG-NDEPHWFRSA-N	545.550	3.361	0	1	KGAF	
CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)CC1	84670503	AKUXSTUUYYHYFK-MHZLTWQESA-N	555.705	3.146	0	1	KGAF	
CCCCNS(=O)(=O)c1cccc(NC(=O)C(F)(F)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)c1	95614706	HIUQSFGYYWNUPS-IARZGTGTSA-N	779.860	3.385	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H]1C	95687902	HBGRBISSXVZFFG-YDIMBITNSA-N	512.607	3.310	0	1	KGAF	
CC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(C)CC3)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21	95783975	FWYJYEMGESFUGT-NEKDWFFYSA-N	503.599	3.498	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C	95867410	GPEXLPSANWTTMU-JKSBSHDWSA-N	543.583	3.337	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104348413	MRCVRPNWDRSDFC-WUFINQPMSA-N	607.752	3.472	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548515	BQIRUEMGJBCSKD-SVBPBHIXSA-N	555.672	3.465	0	1	KGAF	
Cc1c(N2CCN(Cc3ccc[nH]c3=O)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F	116980229	MIXIMJZJCGVCFI-SANMLTNESA-N	612.628	3.235	0	1	KGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4F)cs3)ccnc2n(C)c1=O	143039239	KSLQPFSVJVQJTN-UHFFFAOYSA-N	511.432	3.234	0	1	KGAF	
O=C(O)CCNC(=O)c1nc(-c2cncnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O	169711042	GFNOTIZQSODRHL-UHFFFAOYSA-N	521.533	3.479	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O	203742585	CPFXCSLAAJOPLW-NQKMJEHBSA-N	801.875	3.120	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)O)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586909760	MDZPDWHJNRJZCV-AXMWOHFZSA-N	616.733	3.207	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(C)ccnc3[nH]2)NC(=O)OC(C)(C)C)cc1	586932946	GNKVWKBFYFGOGO-SFHVURJKSA-N	529.667	3.294	0	1	KGAF	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)ccc3[nH]2)c1	586937194	WTQPILDOYRVOOF-UHFFFAOYSA-N	535.674	3.244	0	1	KGAF	
Cc1cc(Cl)ccc1-n1cccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285440	LGCZGSUBICDZLR-NSBDNBHFSA-N	636.053	3.390	0	1	KGAF	
Cn1cc([C@@]2(c3ccc(Cl)cc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C=O	587286475	RKMWRGQJJUKUDA-WVTCYKEDSA-N	698.508	3.298	0	1	KGAF	
Cc1cc(F)ccc1NC(=O)C[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587296114	ZQRDVUJMSNCTNA-FKHDBAIDSA-N	687.673	3.268	0	1	KGAF	
Cc1cc(C)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1CN1CCC(C)CC1	587304024	WSAGUAUELJSWTF-QPBKTWBUSA-N	661.748	3.486	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCc1ccccc1	587307055	LORHGKRTOLDQQA-BGQHGEOJSA-N	658.656	3.225	0	1	KGAF	
Cc1ccccc1[C@]1(C(C)(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312053	ZHEUOWIDKYEQLY-NZYLAUOXSA-N	592.641	3.146	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](C2CCC(c4ccccc4)CC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587313932	WTDGIJDZNRRMIO-HJLBRUEUSA-N	604.652	3.239	0	1	KGAF	
CCc1ccc2oc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2c1	587314169	FLSMJLRMEAQEGG-CMGOAQFESA-N	604.608	3.120	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(-c4cccc(O)c4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317344	VCJJCZZGJOKBDA-HJSWHDQHSA-N	614.603	3.010	0	1	KGAF	
COc1cc([C@@H]2C3=C(COC3=O)N(CCCn3ccnc3)c3cc4c(cc32)OCO4)cc(OC)c1OC	653823227	JWORQXULHAXZLW-DEOSSOPVSA-N	505.527	3.491	0	1	KGAF	
COc1cc(OC)cc([C@]2(c3ccccn3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1	961788116	QGOMMYQMGFCDLM-DTKZEWQESA-N	594.668	3.082	0	1	KGAF	
CC(=O)c1c([C@@]2(C)c3ccccc3C[C@@H](C(=O)O)N2C(=O)c2cc(Cl)c3c(c2O)C(=O)O[C@H](C)C3)cnn1C	962976612	WWGNIMVJADOFPE-VLZANYDYSA-N	551.983	3.498	0	1	KGAF	
CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NCCO)c4)c(C)nc23)ccn1	1772626461	IUFHKDJSTXKARD-UHFFFAOYSA-N	531.038	3.207	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2[C@H](O)C[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@@H]4CC5=CC[C@@H]6C(=O)[C@H](c7ccoc7C)CC[C@@H]6[C@]5(C)C[C@@H]4O)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@@H]1O	2356651194	FKGHOKMOXIJORP-XVSVKDLBSA-N	734.880	3.416	0	1	KGAF	
CC[C@H](C)[C@H](O)C(=O)O[C@@H]1[C@H](O)[C@H]2[C@](C)([C@@H](O)C[C@H]3C(C)(C)OC(=O)C[C@@H](OC(C)=O)[C@@]23C)[C@@H]2C(=O)C[C@H](c3ccoc3)[C@@]12C	2356735232	GXQGGIHFGJSZDZ-SVXWCFMXSA-N	632.747	3.319	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COC[C@@H]7C[C@@]89CCC[C@@H]8NN[C@@]5(C9)[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O	2356774416	WYEUZQAIGPRALF-JPSDGDTOSA-N	802.918	3.189	0	1	KGAF	
CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCCC=C3N(Cc3ccc4c(c3)OCO4)C2=O)CC1	95568145	HNQBSCVCMHPJHO-PBBNMVCDSA-N	555.628	3.072	0	3	KGAF	
COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)cc1	758328	LWKOCGNVLRHRMU-FNZWTVRRSA-N	508.663	3.370	0	1	KGAF	
CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	788275	ZCMGLPPFESANPQ-KAYWLYCHSA-N	593.700	3.313	0	1	KGAF	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Br)c2)[C@@H]1C(=O)c1cc2ccccc2o1	1785573	ZSSBHGILLLWBMK-YADHBBJMSA-N	511.372	3.479	0	1	KGAF	
COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)[C@@H]2c2ccc(F)c(F)c2)CC1	3952731	KSCNWOYWUOCFLO-DEOSSOPVSA-N	568.577	3.149	0	1	KGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1	14128067	JPGQNHAWHNRZIL-UVJNONLISA-N	527.522	3.455	0	1	KGAF	
CC[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C)C(N)=O	14967670	SGCDBYALYCBEJZ-KEOOTSPTSA-N	537.742	3.046	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)O[P@](=O)(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1	26491760	VWCUANLUSQBJLX-PEARBKPGSA-N	605.625	3.281	0	1	KGAF	
O=C(NC(=O)N1CCN(C(=O)CN2C(=O)C(=O)c3cc(Cl)ccc32)CC1)Nc1cccc2ccccc12	26502529	IMBBHWNCXBMHDG-UHFFFAOYSA-N	519.945	3.108	0	1	KGAF	
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2c1	26673517	DHURVCCJNXTVJV-OIFRRMEBSA-N	609.727	3.068	0	1	KGAF	
COC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28764976	DTFHGPRVTVQJLI-IZZNHLLZSA-N	571.586	3.049	0	1	KGAF	
Cc1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCCC(=O)O)c1	29206245	DTSNLCNXOUHPFT-BJKOFHAPSA-N	521.618	3.331	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3ccc(-c4ccc(=O)[nH]n4)cc3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OC	29570369	OTTVHKKGMZTQQL-NHCUHLMSSA-N	513.554	3.222	0	1	KGAF	
O=C(NC1CCCCC1)[C@H]1N(CCCN2CCOCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]12O3	38147082	FDQCORKQRDGYQF-HGQALCJKSA-N	591.536	3.254	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2)cc1	40860173	QMZQZXVEFMMDKK-RRPNLBNLSA-N	526.655	3.450	0	1	KGAF	in-vitro
COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cn(Cc4ccccc4)nn3)C[C@]21C	44418847	SSOSWXKDSKJGOL-YZKBGIJPSA-N	523.586	3.047	0	1	KGAF	
CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CNC(=O)NCc1ccccc1	49722886	IHWAHCOLVXAEFK-HVSNEVFASA-N	624.786	3.383	0	1	KGAF	
Cc1ccccc1-c1nc(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCCN)co1	82072496	IUHYJAWIPDRLPE-QFIPXVFZSA-N	508.575	3.347	0	1	KGAF	
CCOc1cc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)ccc1OC	82196528	GCAUFBQSGQKRIU-LADGPHEKSA-N	504.587	3.043	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C[S@](=O)CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N	95546202	OZAXHGSXTCHUBZ-QEKMIHCFSA-N	800.036	3.174	0	1	KGAF	
COC(=O)[C@H](CCCCNC(=O)C(F)(F)C(=O)[C@H](NC(=O)CN(C(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(C)C)NC(C)=O	95557988	PVPQMOWDDLHFHJ-HEAIWMBWSA-N	785.886	3.243	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95599243	NMFHWISFZINRTB-RHGYRFJNSA-N	567.108	3.411	0	1	KGAF	
Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95702656	FRVQXXAIBKGOFS-JXALWOEJSA-N	503.665	3.480	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O	95708345	LMCYGWFVACRRKL-HHJKRLRDSA-N	514.623	3.183	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(C)(=O)=O	95825756	RGRLROMATPOZOC-HQKZVIGLSA-N	590.743	3.021	0	1	KGAF	
COCCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1	96270965	TZDQUJKVEDFIHZ-CYBMUJFWSA-N	507.506	3.446	0	1	KGAF	
COc1cccnc1-c1nc(C)c(Cl)c(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)n1	96271233	VLRQDEYLMBEMCJ-NRFANRHFSA-N	524.069	3.464	0	1	KGAF	
CC(=O)O[C@H]1CC[C@H](C)[C@]23OC(C)(C)[C@H]([C@@H](C(C)=O)[C@H](OC(=O)c4ccccc4)[C@]12OC(C)=O)[C@H]3OC(C)=O	103195459	PTSDVZIOSWKLID-WRAXGBSISA-N	544.597	3.190	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104363447	XXOSCSSUGHMVCB-ZYKLXPEUSA-N	575.131	3.010	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@H](O)c1c(F)c(F)c(F)c(F)c1F	136851661	WYYJIPJWAOEKRW-ULQDDVLXSA-N	587.542	3.337	0	1	KGAF	
CCN(C)C(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F	139703168	RTUSHTKOKMQUIT-ROUUACIJSA-N	508.598	3.373	0	1	KGAF	
COc1ccc2c(c1OC)O[C@H]1c3c4cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc3-c3cc(O)ccc3Cc3cccc(c3)C[C@@H](O4)[C@@H]21	150360077	NSTAZJPMVCIULM-ZMDFYHGSSA-N	670.667	3.473	0	1	KGAF	biogenic,in-vitro
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](COCc3ccccc3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	169349400	OFRPKPATRHEUMX-LZTHILATSA-N	811.067	3.204	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C/CCCCN(C)C(=O)N4C3)nc(-c3ccncc3)nc2c1C	169356287	ZJSIJPJCUHGMPQ-KDTSYSHTSA-N	703.822	3.106	0	1	KGAF	
O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H]3COc4ccccc4O3)s2)s1)[C@@H]1COc2ccccc2O1	169697716	POOBMCCSSJOLFL-PMACEKPBSA-N	612.715	3.465	0	1	KGAF	
CN1CCN(c2cc3nc4n(c(=O)c3cc2F)CC/C4=C\c2ccc(NC(=O)CN3CCCC3)cc2)CC1	198375891	YWLQUHAACJHYEK-LTGZKZEYSA-N	516.621	3.266	0	1	KGAF	
NC[C@@]1(F)C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1	205053906	IZDWIHKVUXOBAR-AVRDEDQJSA-N	522.459	3.379	0	1	KGAF	
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(F)ccc12	221084405	YFGYLUBMLUNMRB-NXKDEWIBSA-N	518.029	3.089	0	1	KGAF	
Cn1c(C(=O)NC[C@@H]2Cc3[nH]c(N)nc3[C@H](c3c[nH]c(N)n3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)cc(Br)c1Br	238733281	OSLSKCFZSRZFSN-NSTVUXKKSA-N	713.233	3.032	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(OC)c(c2)/C=C\NC1=O	238735869	YTPWZBXRZAQHQB-DCMKCUCFSA-N	661.844	3.379	0	1	KGAF	
CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C	255278085	WTZRMMRIVFYQRE-RTDYXZJNSA-N	769.026	3.177	0	1	KGAF	
CCCCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C	299809973	ATIDEUREAKKFDY-HVWPDHHOSA-N	805.104	3.365	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	299886883	XXOSCSSUGHMVCB-YWWLGCSWSA-N	575.131	3.010	0	1	KGAF	
CC1=N[C@H](CC(C)C)C(=O)N(CC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c2cc(C(=O)O)ccc21	473153073	YEOULXRAZBWLID-XMMPIXPASA-N	534.613	3.436	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@H](C(=O)O)c3ccccc3)c(=O)cc1[C@H](NC(C)=O)CC2	504280198	XUWKCKUEHREISC-DFHRPNOPSA-N	575.618	3.217	0	1	KGAF	biogenic
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(Br)ccnc3[nH]2)c1	586943716	HJIBGNORTVIVOZ-UHFFFAOYSA-N	512.817	3.332	0	1	KGAF	
Cc1c(Cl)cccc1-n1cccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286133	XEFHFMSDNNRKRE-NSBDNBHFSA-N	636.053	3.390	0	1	KGAF	
C[C@@]1(c2c(Br)ccc(Cl)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289012	AWILRAIMLMDEAQ-NLSFTTHXSA-N	667.864	3.366	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCc4cc(Cl)cc(Cl)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289158	CPHMDDIERVAXLD-BVNWBABPSA-N	617.434	3.044	0	1	KGAF	
C[C@@H]1CCc2c(sc(N)c2[C@]2(c3ccco3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1	587317400	BGQIETSTIVIBEP-YDEQLGITSA-N	677.728	3.201	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)[C@@H](C)O	587328182	IZQVMEFVSWCZLP-IOPCQPOPSA-N	882.911	3.291	0	1	KGAF	
O=C(O)[C@@H]1[C@@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21	587558819	UBHPTUCDYIKXDK-VNJOCVIMSA-N	524.533	3.485	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(=O)CO)CC5)c4)cnc3N)nc3ccccc32)c1	653882181	YAMUKCURZRBVDE-UHFFFAOYSA-N	563.622	3.209	0	1	KGAF	
CN1CC[C@H](Oc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)[C@@H]2COC(=O)N2)C1	653903353	QAJUQGCMSNWQCU-DJJJIMSYSA-N	500.918	3.296	0	1	KGAF	
CC(=O)CSc1nc(N)c([C@@H](c2ccc3c(c2)OCO3)c2c(N)nc(SC[C@]3(C)c4ccccc4C[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)N3C(C)=O)nc2O)c(O)n1	962048117	WOKFUJRKSYSSPM-CJVCJCODSA-N	881.994	3.131	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CCN([C@H]3CCOC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772628658	GCRINDDNJCAOTA-SFHVURJKSA-N	601.014	3.033	0	1	KGAF	
COc1ccc(C(c2ccc(OC)cc2)c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)s2)cc1	1857570930	AJARGXRFXXZXFA-FQEVSTJZSA-N	510.616	3.392	0	1	KGAF	
CC(C)CCO[C@@H]1[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@]1(O)[C@@H](O)CC(C)C	2356293610	OJQABNNCVWXXLT-YUIQRRRDSA-N	658.697	3.218	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H](OC=Cc4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@]12C)[C@H]3O	2356581561	ARGRMSPVIYUNLK-JOGVJMOSSA-N	566.647	3.260	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(O)cc([C@@H]3c4c(C=Cc5ccc(O)cc5)cc(O)cc4O[C@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@H]1O	2356620789	FEAOPDJXSSIJJA-NFJWVJILSA-N	616.619	3.124	0	1	KGAF	
CO[C@@H]1CC[C@](C)(OC(C)=O)[C@H]2O[C@@H](C[C@]1(C)O)[C@@H]1C(C)=C[C@H](OC(C)=O)[C@@H](C(C)(C)OC(C)=O)[C@H]12	2356631391	AHKUMYSJYWDQBH-PNZKGMRBSA-N	510.624	3.107	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(C)(C)NC(=O)[C@H](Cc2c[nH]c3cc(I)cc(I)c23)NC1=O	2356747612	HLFOHIHWIPUZEI-QXKQMHMISA-N	608.262	3.275	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@@H]1OC[C@@]23[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2C[C@H]1O[C@@]24[C@@H](O)C[C@@H](c5ccoc5)[C@@]2(C)CC(=O)[C@H]3[C@@]14C	2356812409	BJKNIWWFUYSEEL-DEDZWRGJSA-N	658.741	3.063	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(=O)N(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)C(C)C)C(C)C)C(C)C)C(C)C	2356850640	PRSLJVZAOGJMJE-QUAHOIDUSA-N	598.833	3.177	0	1	KGAF	
O=C(OCCN1CCN([C@@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)CC1)c1cc2ccccc2o1	96020421	PVWQCINMNWSPRE-XMMPIXPASA-N	632.665	3.080	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(N)=O)ccc1O2	768078	RDAZMQNGPDUTTI-AOYPEHQESA-N	534.657	3.424	0	1	KGAF	
CCOC(=O)C[C@@H](NC(=S)NC(=O)c1ccccc1)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1	14979680	PGZAEDVIVLBVDR-NYTZSDLOSA-N	528.627	3.075	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C	27312497	BAMOWEPNOWRITR-CHPRBJBJSA-N	683.795	3.390	0	1	KGAF	biogenic,in-vitro
NCCC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1CCC(=O)O	27889468	MEWOIWGLSXYSFB-ZEQKJWHPSA-O	672.658	3.270	0	1	KGAF	
CCOC(=O)C1CCN(CC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC)n2cccc(NC(=O)c3ccc4ccccc4c3)c2=O)CC1	28017914	NYMDUNGZNSTSRO-SXOMAYOGSA-N	618.687	3.009	0	1	KGAF	
C[C@H](NCc1ccccc1N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)CC1	28455471	RWXSDGHVYSBGSF-RBISFHTESA-N	563.146	3.498	0	1	KGAF	
CN[C@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C	28458794	QKPXPZYQPBWDHS-FHLYGGGCSA-N	534.701	3.368	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	28571274	YGRWTFVDMXHDOB-UCVFCYJESA-N	738.927	3.146	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NC[C@H](O)c1ccccc1	34803180	ZTHSETGUYKRPPC-PKTNWEFCSA-N	559.663	3.474	0	1	KGAF	
C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCS2(=O)=O)c1)c1ccccc1	44280585	MBKQDBPGZVELFG-ZDERHKTGSA-N	590.746	3.172	0	1	KGAF	
CN1CCN(CCC(=O)N[C@@H]2CC3(N4CCN(C)CC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1	73199437	ZYQJYYOVJZQCKZ-WYJFYEORSA-N	529.773	3.476	0	1	KGAF	
O=C(NCC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)OCc1ccccc1	82208292	KTFPGPULCXXKSU-QKDODKLFSA-N	537.657	3.329	0	1	KGAF	
COC(=O)c1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@@H](c2ccccc2)CN3)cc1	82209311	BTDHSZWEHDIVPV-OAQYLSRUSA-N	517.611	3.431	0	1	KGAF	
CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O	95576260	UZFAOTIMARRSKT-QRMRYRAMSA-N	665.857	3.026	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C(N)=O)Cc1ccccc1	95592432	SMLVXRNGLSNTPQ-KAAYJFPCSA-N	538.645	3.355	0	1	KGAF	
COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95717036	VHCWNMHMOJODGV-SXGZJXTBSA-N	521.412	3.237	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95753566	DFAHTHVTMMOLJD-KYALDGGBSA-N	605.802	3.358	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)O3)cc1	95773098	LRVBMWIPYPVUEO-HZTMJRFTSA-N	639.837	3.483	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95809248	KXWRGXLXIQTPBT-CTWZREHQSA-N	683.832	3.071	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21	95892654	OJLJDVMGKDSXAU-DSBYRVASSA-N	548.665	3.454	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCC[C@@H]([C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccncc2)C(C)C)NC(=O)[C@@H]1C	96300122	AULOSCVGHUZXOU-KWAGUXKWSA-N	688.911	3.441	0	1	KGAF	
CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@@H]4[C@H]5CC6C[C@@H]4C[C@@](O)(C6)C5)c4ccccc43)cc2)CC1	101676269	WSPHZWFOMITWJU-KCGGHEHFSA-N	565.740	3.376	0	1	KGAF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	169297714	BAKDJSLXIKPOKB-XOXXNKLOSA-N	712.962	3.117	0	1	KGAF	
CC[C@H]1CN(c2nc(N)c(C(=O)NC[C@H](C)O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1	169356605	GLFHPZGUFITFSB-PXNSSMCTSA-N	550.535	3.041	0	1	KGAF	
COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]1(O)C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]21C	199331225	VIMNAWNGSPQUIP-LXAZFUCGSA-N	540.609	3.414	0	1	KGAF	
COCCC(=O)N1CCN[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1	208798801	ZJGKSBNPQXOWJL-LJQANCHMSA-N	568.560	3.154	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	238732274	NFJKQANKUCVGAW-NNQIDPCFSA-N	534.701	3.379	0	1	KGAF	
N=C(N)c1ccc(S(=O)(=O)NCC2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCC5CCNCC5)CC4)CCC3)CC2)cc1	253636373	YTRWMGINMAOFJH-RNPORBBMSA-N	732.949	3.042	0	1	KGAF	
C[C@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)O)[C@@H]4[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)C3=CC[C@]12C)C1=CCOC1=O	255271641	ULNDRYUAUMRUQG-CJJKNPANSA-N	742.884	3.246	0	1	KGAF	
COCC(=O)N[C@@H]1CC[C@H](C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ncnc(OCC5CC5)c4F)C3)cc2)C1	261189368	YOIOAZARQARYGV-YZZIRNTPSA-N	555.651	3.171	0	1	KGAF	
CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2[C@H](O)C(CI)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]231	299812529	GXBTXQSJIVYYOL-PHAHJEKFSA-N	633.523	3.476	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(C)[C@@H](OC(C)=O)[C@@H](O)C[C@](C)(O)[C@]23OC(C)(C)[C@H]1[C@H]3OC(=O)c1ccccc1	473135942	LMIPYGWHPWHYTN-SANLPJBXSA-N	610.656	3.000	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(=N)N)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586912746	XABQFKGJPMARHE-ZIRZICRRSA-N	578.710	3.244	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2c(O)nc(S)nc2[nH]1)OCc1ccccc1	587221647	IQLVVCSCYMQKBY-RPWUZVMVSA-N	625.711	3.229	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCc4c(Br)c(Br)c5c(c42)CCO5)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286579	NQUXHVZHSKRSRA-OTNIVDRCSA-N	748.373	3.198	0	1	KGAF	
CC(C)Oc1ccc2c(c1)Oc1ccc(C(=O)O)cc1[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312573	AKYXVHIDDSHVQZ-GIBSYWDMSA-N	714.676	3.431	0	1	KGAF	
CC(C)(C)OC(=O)Nc1nc(Br)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587318166	OTMAZLWXNMJEIJ-LPHODFLTSA-N	723.551	3.203	0	1	KGAF	
COP(=O)(C[C@]1([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)OC	587318489	HSLYXUBITORUDW-DLNQGSDMSA-N	787.752	3.257	0	1	KGAF	
O=C(O)CC[C@]1(c2ccccc2)CCCC[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318722	KYBKLUDLDXDUNF-PBYJSJICSA-N	662.688	3.012	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12C[C@H](C(=O)OC)C(=O)C[C@H]2OC(C)=O	962988054	OCLCLJWRZLPEHM-IFMRBHNFSA-N	572.010	3.294	0	1	KGAF	
Nc1ncc(-c2cc(N3CCOCC3)cc(C(F)(F)F)c2)nc1C(=O)Nc1ncccc1N1CCC(N)CC1	1772615142	LJCBQNDNKZTPPD-UHFFFAOYSA-N	542.566	3.156	0	1	KGAF	
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(=Nc4ccccc4)[nH]c3[C@H](C)[C@H]2[C@@H]1O	2356319829	IOWGZULLMXPSFE-IBFSVXAXSA-N	512.720	3.446	0	1	KGAF	
COc1c2ccc3c1O[C@@H]1c4c(Cn5cc6cc[nH]c6c5)cc(O[C@H]5O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc4O[C@@H](Cc4ccc(cc4)CCO2)[C@@H]31	2356364142	UILZJWAVKOXJAL-WYCQZKEUSA-N	768.772	3.387	0	1	KGAF	
O=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)Nc2ccc(-n3cccn3)cc2)C1	2356429615	BRBWHFSOOANHIM-SJFDGGJZSA-N	543.741	3.150	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2[C@]3(CC[C@]45C[C@@]46CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]6CC[C@H]5[C@]3(C)[C@H]1OC(C)=O)CO[C@@]1(C(C)(C)O)CC[C@@]2(C)O1	2356481589	UZSZTNKGIQMEOL-XUDIRQPQSA-N	720.897	3.380	0	1	KGAF	
CC(=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356553796	MJAUJWRRQODXKO-QTXGNRHASA-N	638.883	3.297	0	1	KGAF	
CC(C)=CC(=O)O[C@H]1C[C@@H]2C[C@H](OC(=O)C(C)=CC(=O)O[C@H]3C[C@@H]4C[C@@H](OC(=O)C=C(C)C)[C@@H](C3)N4C)C[C@H]1N2C	2356627877	ZDZMTNGYZHLLRC-VLQXXEKESA-N	572.699	3.245	0	1	KGAF	
CCNC[C@@H]1c2cccc(c2)Cc2ccc(O)cc2-c2cc3c(c4c2[C@@H]2Oc5c(OC)c(OC)cc(CNC)c5[C@@H]2[C@H]1O4)N[C@@H]1C=C[C@@]2(C(=O)O)O[C@@]1(O3)[C@H](O)[C@@H](O)[C@@H]2O	2356730697	ATCOCOMPKILUJP-WZEQRTFVSA-N	821.880	3.447	0	1	KGAF	
COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(=O)C3CCCCC3)c(C3CCCC3)cc2c1	2356769828	OWZHDGZSYBSLHA-XFOPQCFPSA-N	530.614	3.153	0	1	KGAF	
COc1ccc(CNC(=O)O[C@@]23CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]2(O)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1OC	169294247	YKLBLLCUAQIZET-JSOSNVBQSA-N	678.761	3.035	0	3	KGAF	
CCN(CC)C(=O)OC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1	4394014	QKSXEJNMSRTCRE-NRFANRHFSA-N	603.669	3.183	0	1	KGAF	
CCOC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc2ccccc2c1	27100436	FCKQIMLEBWSREL-DSNGMDLFSA-N	575.728	3.091	0	1	KGAF	
O=C(CCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1)N1CCCC1	29221127	ZNVSBFVJADWRNG-MHZLTWQESA-N	590.706	3.353	0	1	KGAF	
CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cccs3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	29558884	XWPXFOUWOGRISF-MUPNWXRXSA-N	648.892	3.059	0	1	KGAF	
O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3ccccc3Br)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088796	KQDKUSKQCXTUFY-IRLDBZIGSA-N	589.493	3.479	0	1	KGAF	
COc1ccc(C(=O)OCC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1	58591415	NWVNKLIXHRWKCH-CPJSRVTESA-N	518.566	3.464	0	1	KGAF	
CN1CCN(CC(=O)N[C@@H]2CC3(N4CCN(C)CC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1	73199429	CJBMUHMUJCAWQQ-GJTYJFQVSA-N	515.746	3.086	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)nc(NC[C@@H](C)O)c2cc1OC	82118326	SXALKKWABDUUSV-OAHLLOKOSA-N	515.998	3.064	0	1	KGAF	
CC[C@]1(C)C[C@@H](OC(=O)CS(=O)(=O)C2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	95539839	WDRHFUCVEGTUQC-BCEHMXHLSA-N	770.010	3.290	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C2=O	95834048	PIEYFDPEULDOHU-MRUHUIDDSA-N	530.626	3.205	0	1	KGAF	
COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](OC(C)=O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1	95909255	HIKINLURCAYHIF-IDAMAFBJSA-N	519.550	3.019	0	1	KGAF	biogenic,in-vitro
CN(C)[C@H]1CCN(C(=O)c2ccc(O)cc2OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)C1	96271614	QRISUYWARARGGC-GMAHTHKFSA-N	530.065	3.031	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104338324	KMNMJJYETYOSOA-SXOMAYOGSA-N	596.725	3.202	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104613351	JLSFGNNDCZGIHZ-KAYWLYCHSA-N	545.636	3.279	0	1	KGAF	
CCCC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@@]2(O)[C@H](/C=C\1C)OC(=O)[C@@H]2C	137048697	YABKAVBLXPBVRQ-DZXSCAIYSA-N	578.655	3.109	0	1	KGAF	
CN1CC[C@H](N(C)CC2CCN(c3nc(N4CC(C(N)=O)C4)nc4scc(-c5ccccc5)c34)CC2)C1	146469045	CNIFHZLBDVIVMR-QFIPXVFZSA-N	519.719	3.132	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC	150531489	MRAIHNMXUJULQJ-OMUAVVNCSA-N	965.162	3.350	0	1	KGAF	
Cc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\O[C@H]3CC[C@@H](F)C3)C(=O)Nc3cc(F)cc(F)c3)CC2)cc1N	169292849	ZEZWPXXVGFNBCO-LSOSKEJISA-N	594.660	3.214	0	1	KGAF	
O=C(Nc1nnc(CCCCc2nnc(NC(=O)C3Oc4ccccc4O3)s2)s1)C1Oc2ccccc2O1	169697907	IVWHKWXOYUGDHH-UHFFFAOYSA-N	552.594	3.427	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299883322	RDFGCLBWNCAXJB-GCFVYEKYSA-N	568.715	3.091	0	1	KGAF	
COC(=O)c1cc(Br)c2[nH]c([C@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)nc2c1	586933216	NOTZJSRDENHJMJ-LJQANCHMSA-N	537.436	3.424	0	1	KGAF	
CCOC(=O)c1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586938028	UFALOHJSPQVMDP-NRFANRHFSA-N	551.673	3.242	0	1	KGAF	
C[C@@]1(c2cccc(OCc3ccccc3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308933	VEQQCNKOKCHMAJ-CBECFOCPSA-N	642.657	3.390	0	1	KGAF	
CCCCC1CCC2(CC1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587311715	GJBLHXAKOQEXGN-SEJVNBPBSA-N	570.635	3.015	0	1	KGAF	
C[C@H](C(=O)O)c1cccc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587322338	WHIKTTVACITIJU-BJZHLDTHSA-N	670.667	3.028	0	1	KGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587613251	NJRMPSVQEQPDCI-WVBUVRCRSA-N	521.956	3.140	0	1	KGAF	
COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)[C@@]1(NCCc3cccc(-c4ccccc4)c31)C(=O)N2	962662836	GDJKNQYYPNQXLQ-PIKZIKFNSA-N	503.624	3.495	0	1	KGAF	
COc1ccc2c(c1OC)[C@](CF)([C@@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@H]13)N(C(=O)c1ccccc1N)CC2	963133274	AJJFEQDAMLBOCB-VZUKMLRDSA-N	876.021	3.067	0	1	KGAF	
COc1cc2c(cc1OC)[C@@]1([C@H](CN3CCN(C)CC3)[C@H]3CC[C@@H]1C3)N(C(=O)c1ccccc1N)CC2	963150657	GKBDBAPYRCWWLI-ZKDCMRFUSA-N	504.675	3.473	0	1	KGAF	
CCOC(=O)[C@@H](C1CCCC1)[C@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963669407	VAJFTBSPWPXBOU-RGYUWNBKSA-N	508.615	3.303	0	1	KGAF	
COc1cccc(S(=O)(=O)N2CC[C@]34c5c6ccc(OC)c5O[C@H]3[C@H](N(C)C(=O)/C=C/c3ccoc3)CC[C@@]4(O)[C@H]2C6)c1	1772620967	KUCBUMMRSSKKKY-LTMDYEENSA-N	606.697	3.380	0	1	KGAF	
CCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(=O)N2C	1857535309	NQYNEWLHTDNDRH-UHFFFAOYSA-N	507.639	3.168	0	1	KGAF	
CCOc1cc(C(=O)O)c(O)c(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)[C@@H](CC)N(O)C=O)o2)c1	1857611234	YBBGCVJEZYUPJH-NFBKMPQASA-N	567.595	3.428	0	1	KGAF	
CC(C)(C)OC(=O)Nc1ccc(CCC(=O)Nc2ccc(CCC(=O)N3CC[C@@H](O)[C@H](O)C3)cc2)cc1	1857639604	NZVNFXQAGNWHAL-DNQXCXABSA-N	511.619	3.492	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC=C2[C@H]4[C@@](C(=O)OC[C@H]5O[C@H](O)[C@@H](O)[C@H](O)[C@H]5O)(CC[C@H](C)[C@@]4(C)O)CC[C@]23C)C(C)(C)[C@@H]1O	2356378887	CBXQOLAGWKNVAH-FXOARXOZSA-N	692.887	3.005	0	1	KGAF	
COc1ccc([C@@H]2CCc3ccc(OC(C)=O)c(CCOC(C)=O)c3O2)c(O[C@H]2O[C@H](COC(C)=O)[C@H](OC)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1	2356385149	UCUFDLBYQMTCTA-JIICDSALSA-N	702.706	3.338	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O	2356800146	PSONGBSQTWWKPY-BNZGVXSDSA-N	915.190	3.074	0	1	KGAF	
CNC(=N)N1CC[C@]2(CNCCO)C=C[C@@H]3[C@](O)([C@@H]4CC[C@@H]5CC[C@@H]6C=CC=C[C@@H]6[C@@H]5O4)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@]52C1	2356811734	BFYNIGCHMUSRGQ-NJIWMBOHSA-N	632.846	3.465	0	1	KGAF	
NC1=[N+](Cc2ccccc2)[C@H](Cc2ccccc2)[C@H]2C(=C3CCCC[C@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)N1	263590735	MJRYZXQGGKXDSB-QQJNOOCOSA-O	533.656	3.467	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NCCCN1CCCC1=O)c1cc(C(=O)NCc3ccccc3)ccc1O2	2491831	LRRNKWFJUFUKMY-AREMUKBSSA-N	518.658	3.423	0	1	KGAF	
COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)Nc5ccc(F)cc5)CC4)c3n2)cc1OC	13981857	CQCHNVRHYDHAMK-UHFFFAOYSA-N	504.526	3.179	0	1	KGAF	
CS(=O)(=O)c1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)CC1	14969536	WDSKYLNBSGAMDR-UHFFFAOYSA-N	521.565	3.152	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O	26937402	GQNWAMVWAYLDGZ-VDPZLXQFSA-N	749.991	3.131	0	1	KGAF	
CCCCC1=NC2(CCN(C(=O)[C@@H](N)CC(=O)O)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1	27075075	GXGGPGKPZOWIIJ-QHCPKHFHSA-N	534.613	3.146	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)O[C@@H]1CCOC1	27438023	PKJPLBXKJRGYRL-DUZFTOKHSA-N	558.675	3.497	0	1	KGAF	
CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(CCO)CC2)n1	27629801	FFIKIRZWTPILOL-UHFFFAOYSA-N	526.085	3.069	0	1	KGAF	
CCOC(=O)[C@H](OC(=O)c1ccc(OC)cc1)N1C(=O)C(CC)(CC)[C@@H]1S(=O)(=O)c1ccccc1	28460539	IBFHOVQIZYFRCC-RDPSFJRHSA-N	503.573	3.190	0	1	KGAF	
OC[C@H]1O[C@@H](CNc2nc(I)nc3[nH]cnc23)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	71296969	PGHQGJAYZBFTGN-YVNJGZBMSA-N	587.418	3.300	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)COc4cccc5ccccc45)C3)nc(NC[C@H](C)O)c2cc1OC	82119177	VBZMSOSZMINGMT-ICSRJNTNSA-N	531.613	3.367	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	95612401	DMCWXUVMVDDSKC-FDIUBHLCSA-N	774.960	3.038	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1F)[C@H](C)CO2	95681131	AXFWPVHCXUAJJS-CEYNDMKZSA-N	501.599	3.417	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95689223	SKGDHEHUMDACHN-YTZAWJCFSA-N	515.582	3.057	0	1	KGAF	
O=C(Nc1cc(-c2ccccn2)nn1CCN1CCOCC1)c1nc(C2CC2)ccc1Nc1cncnc1	96167389	JYXIPSWIZIJSOB-UHFFFAOYSA-N	511.590	3.336	0	1	KGAF	
COc1c(C(=O)Nc2ccc(N(C)S(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C	96926935	YWMFTPKVEKNAIW-UHFFFAOYSA-N	502.593	3.087	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O	103260376	CMKMPGZSTBJKKF-JCQOMCGDSA-N	610.708	3.481	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C)C(=O)N2	104337073	KJOIHBLBLCBFBP-IHMCZWCLSA-N	580.726	3.306	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2CCSC)cc1	104371439	REEBTTVTTXMDFM-RSXGOPAZSA-N	554.713	3.018	0	1	KGAF	
CCCCOC(=O)COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccc(Cl)cc2)n1	104960559	CWFWDIWOKNMFGH-GOSISDBHSA-N	528.052	3.275	0	1	KGAF	
COCCOCCOCC(=O)N1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc(OC)c(OC)cc3n2)CC1	105123749	GDSAVQFPQWMWFZ-UHFFFAOYSA-N	636.794	3.442	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O	169368384	DYXXJXBBXIMQNY-VCSXUULUSA-N	811.067	3.085	0	1	KGAF	
COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cccc(NS(C)(=O)=O)c2)n1	169694650	POICETMUNRSNEQ-AWEZNQCLSA-N	501.613	3.359	0	1	KGAF	
CC[C@@](O)(CC(=O)O)c1cc2n(c(=O)c1CO)Cc1c-2nc2ccc(N)cc2c1[Si](C)(C)C(C)(C)C	195238720	OVIWWJGBYJOGIL-HHHXNRCGSA-N	509.679	3.288	0	1	KGAF	
COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)N3CCN(C(C)=O)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1	203125481	JLICGYVDZZZIRH-CRAXIPPQSA-N	681.541	3.489	0	1	KGAF	
COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN4CCOCC4)cc2)CC3)cc1	299833188	KYARGAFBYHOTCN-UHFFFAOYSA-N	538.670	3.097	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc8c(cc7[nH]6)OCC(=O)N8)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906190	CRSDXRFXYLHBLA-RFASEBCMSA-N	607.704	3.291	0	1	KGAF	
CN(C)S(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@H]3O)[nH]c2c1	586912925	XUEPTRJFTXHNAS-ZIVLTWQRSA-N	643.803	3.210	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Cl)c(Cl)nc4[nH]3)cccc12	586938364	WWIAEWHFRPEZEP-HNNXBMFYSA-N	507.403	3.379	0	1	KGAF	
NS(=O)(=O)c1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2c1	587179430	VMTKTVJTXTWQRW-UHFFFAOYSA-N	525.109	3.087	0	1	KGAF	
Cc1ccc(-n2nc(C)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2Cl)c(C)c1	587290686	KUSKDCXRWBRARF-BSKNZGDFSA-N	665.095	3.402	0	1	KGAF	
Cc1ccc(-n2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c(C)c1	587300357	ZIILQBDACWIZSV-CUOCVEGISA-N	615.635	3.045	0	1	KGAF	
C[C@H]1CCc2c(sc(N)c2[C@]2(c3ccco3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1	587317402	BGQIETSTIVIBEP-YIQVZRDHSA-N	677.728	3.201	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCOc2cccnc2CCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O	1772616593	ZWWICOCCAVPYKB-NOOLENRPSA-N	584.161	3.337	0	1	KGAF	
CP(C)(=O)c1ccccc1N=c1[nH]c(=Nc2ccc(C(=O)NC3CCNCC3)c(F)c2)[nH]c2[nH]ccc12	1857574378	VVHYXEBATZCQFY-UHFFFAOYSA-N	521.537	3.158	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	1857742313	LWBFDADHSVYUPS-OJJFEPJFSA-N	738.956	3.242	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)N(C)C(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O	2356323483	LMUYCADAZNMKRY-ORVVWEFZSA-N	882.138	3.458	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O)[C@H]1[C@@H](c2cc[nH]c(=N)c2)C=C[C@H]1C(=O)O	2356413412	BHUAIYNWEDYERH-ZSGMHZNZSA-N	736.863	3.462	0	1	KGAF	
CO[C@H]1[C@@H](OC)[C@H](OC)[C@H](C)O[C@@H]1O[C@@H]1[C@H](O)CO[C@H](O[C@@H]2C[C@H]3CC(=O)[C@@]4(O)O[C@@H](C[C@@H]4C)C(C)(C)[C@H](C=CC=CC(C)C)OC(=O)C[C@@H](O3)[C@@H]2C)[C@@H]1OC	2356428782	XHNNUQSFYPLOKK-REWVSUGESA-N	798.964	3.255	0	1	KGAF	
CCCC(=O)c1c(C)cc2cc(OC)cc(O[C@@H]3O[C@H]([C@@H](O)CCc4ccccc4)[C@H](O)[C@@H](O)[C@@H]3O)c2c1O	2356575481	OEXSOEZSZACGFV-TYCWJTASSA-N	540.609	3.025	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H](COC(=O)CCC(=O)[C@H](OC(C)=O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O2)[C@@H]1OC(=O)C=Cc1ccccc1	2356657231	ZGJXOLWJZBARNR-UKQYHBOTSA-N	818.910	3.401	0	1	KGAF	
COc1ccc([C@@H]2[C@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCCCN2)cc1	2356664841	KDRHYFNTQHAJJK-QPRFLGGKSA-N	622.763	3.445	0	1	KGAF	
CC1(C)CCC[C@@]2(C)[C@@H]3Cc4c(OS(=O)(=O)O)c(CO)c(OS(=O)(=O)O)c(O)c4[C@]3(C)CC[C@H]12	2356849349	PVJNWKRQMGOOTK-SNINSWTHSA-N	520.622	3.304	0	1	KGAF	
CC(C)(C)n1ncc2c(=O)n(Cc3cccc(Cn4cnc5c(cnn5C(C)(C)C)c4=O)c3F)cnc21	13831807	DIBSYMDYKOPATM-UHFFFAOYSA-N	504.570	3.245	0	3	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4cccs4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	72134837	XUFNCPGCYSAEMJ-XMERXJNXSA-N	637.802	3.027	0	3	KGAF	
CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	787864	QSHVZDNJEBTWHY-BVAGGSTKSA-N	549.672	3.224	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(C)=O	26669376	XMDHIHGBHFVDPF-LXOVCLPSSA-N	576.639	3.317	0	1	KGAF	
C/C(=C\c1csc(C)n1)[C@@H](O)C[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O	26820654	JHARKRZIKBPVQC-RNERNZGZSA-N	525.708	3.432	0	1	KGAF	
Cc1cccc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	28953485	NCENGFDAAPLRTP-KNGUAOONSA-N	599.728	3.131	0	1	KGAF	
NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCN4CCOCC4)CC3)c[nH]c12	35904062	GMIQJWKIKIPZJZ-UHFFFAOYSA-N	510.660	3.165	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12	40914529	NSGAOCYSLOCKGW-HXUWFJFHSA-N	521.573	3.379	0	1	KGAF	
COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1OC	44359420	FDTIAXFNZOZOMK-MHZLTWQESA-N	593.750	3.132	0	1	KGAF	
Cc1ccc(C)c(Cn2c(C)c(CCNc3ncnc4c3ncn4[C@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)c1	49771803	XCQRPHXDNAPWQP-CILKRHGOSA-N	595.704	3.307	0	1	KGAF	
CO[C@H]1O[C@H](COc2ccc3c(c2)CCCC3)[C@@H](O)[C@H](O)[C@H]1Oc1ccc2c(c1)-c1ccccc1S2(=O)=O	49793662	ATNXCCCAZJYSAX-GYDNBQAISA-N	538.618	3.298	0	1	KGAF	
N[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@H](CC(Cc4ccncc4)=C[C@H]3C(=O)O2)CC2CCC(CC2)C12CCCC2)C(=O)N[C@@H](O)C(=O)O)C(=O)O	85507526	RAJCFPQPXUTUHI-NVHHASCMSA-N	724.877	3.066	0	1	KGAF	biogenic,in-vitro
CC(C)C[C@@H](NC(=O)N1CCNCC1)C(=O)N[C@@H](/C=C\S(=O)(=O)c1ccccc1)CCc1ccccc1	95596210	AXSMOEDHJONYII-OFDJPSFASA-N	526.703	3.121	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C	95693543	CQZVRHUHRGDROH-QINHECLXSA-N	564.652	3.453	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)C2=O	95849108	NCOUHAQZFAUFOD-DFXHWTJYSA-N	600.694	3.173	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1	95889175	HFOVSJWDXYDBKJ-UMXIMWEHSA-N	507.587	3.131	0	1	KGAF	
O=c1c(C2=NS(=O)(=O)c3cc(Br)ccc3N2)c(O)c2cccnc2n1Cc1ccccc1	101085940	APFVBBDDEOYYOS-UHFFFAOYSA-N	511.357	3.474	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cc(OCC#Cc4ccc(OC(F)(F)F)cc4)n(C)n3)nc2n(CCC)c1=O	115152141	GOUQTCUGLVTBMG-UHFFFAOYSA-N	530.507	3.436	0	1	KGAF	
CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(CO)ccc12	148134639	VZQSNZRQNJJVQY-VGSWGCGISA-N	503.933	3.384	0	1	KGAF	
O=C(NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)[C@@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)NN1CCOCC1	150555502	XPHGAFFNQRJBJN-NYHQCALISA-N	887.535	3.238	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O	150602335	PFAFXNRQQXJGPE-BVQHCSGWSA-N	727.881	3.395	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2	165773241	KTPPADKJWLPNIZ-JSOSNVBQSA-N	673.811	3.210	0	1	KGAF	
C[C@@H](Cc1ccc2c(c1)OCO2)CN1C[C@@H]2CCCC[C@@H]2[C@@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C1	169335092	BVQMTPGDMYCMMB-GKXKVECMSA-N	534.701	3.380	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)Cc2ccccc2)C(=O)[C@@H]2CC[C@H](N2)C(=O)N[C@H](C(C)C)[C@H](C)C(=O)O[C@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)C)C(=O)N1C	169357217	VMYGGVVECNLRDR-FJQDMIOLSA-N	893.136	3.185	0	1	KGAF	
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](NS(=O)(=O)c4ccc(C)cc4)[C@@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169360816	YXZHXYPVCKMKCL-DLCZXWQVSA-N	861.963	3.022	0	1	KGAF	
O=C(NN1CN(Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1	195194103	BSCWJOKHCNEEAL-AHWVRZQESA-N	500.574	3.119	0	1	KGAF	
COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnnn2C)cc1F	205057829	YHVORSDHBMMALN-QHCPKHFHSA-N	509.517	3.155	0	1	KGAF	
O=c1c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)coc2ccc(Br)cc12	222047638	HOCIYSSXMRYHEK-AUEPDCJTSA-N	502.394	3.417	0	1	KGAF	
COc1ccc([C@H]2[C@H](C(=O)N3CCC=CC3=O)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2C(=O)N2CCC=CC2=O)cc1OC	238744262	NVDXDIYPYKVHGV-XJYHXZFBSA-N	604.656	3.473	0	1	KGAF	
CC(=O)N1c2ccccc2C2=CC3[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4C21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31	254140709	BATGYPOYDXEYHJ-RWCNLIDYSA-N	529.552	3.430	0	1	KGAF	
CCCCCCNC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1	299854834	ALULAPDKQUXDRO-NDEPHWFRSA-N	592.766	3.448	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	299883519	RLUIUDXFUZTHEN-MZKRTTBSSA-N	536.069	3.274	0	1	KGAF	
O=P(O)(O)C(CCc1c([C@@H]2Nc3ccccc3[C@@H]2CCC(P(=O)(O)O)P(=O)(O)O)[nH]c2ccccc12)P(=O)(O)O	473136439	RLCHHNQETDQXMK-YCRPNKLZSA-N	638.380	3.494	0	1	KGAF	
CC(C)Oc1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1	587045568	LZANWFYBKJXKRA-GCBQAYLCSA-N	502.685	3.362	0	1	KGAF	
Cc1ccc(C)c2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc12	587231845	VWJREYHEFUEISZ-UHFFFAOYSA-N	641.803	3.380	0	1	KGAF	
Cc1c(Br)ccc2c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c[nH]c12	587282163	MBDBLRWVGRWEIF-UGECXMDZSA-N	654.466	3.189	0	1	KGAF	
CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(Br)c1OCC	587282298	LKWXAYMUEUOIKX-WSWROVAQSA-N	689.508	3.197	0	1	KGAF	
C[C@]1(c2cccc(Cl)c2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286445	QQDVPFUQTVNGPB-YCQIHQSJSA-N	605.423	3.118	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCN(C(=O)OCC4c5ccccc5-c5ccccc54)C2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587299473	GPLHGKMTCDZYNV-QHTAOITQSA-N	723.731	3.290	0	1	KGAF	
C[C@]1(C[C@H](c2ccccc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320062	NVZKUQQUXLEKFM-ARYNGBOISA-N	724.715	3.247	0	1	KGAF	
COc1ccc([C@@]2(c3c[nH]c(C(=O)NCCCN(C)C)c3)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1	963670086	XQDCIUUGZAFFEX-QOVAEWSBSA-N	639.753	3.029	0	1	KGAF	
COC(=O)C1=C(CN2CCO[C@H](CCC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br	1772646227	SKHFPNFIHFVECE-VLIAUNLRSA-N	567.437	3.129	0	1	KGAF	
C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)CC1	1857563279	CLBOINXYHCGVSR-UHFFFAOYSA-N	596.696	3.425	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O	1857600281	UVJRLKOOCWTBPV-AKIFATBCSA-N	646.694	3.019	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2C[C@@H]3[C@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]3(C)CC[C@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)[C@H]23)[C@H](O)[C@@H](O)[C@H]1O	2356393515	MBONYXVHBCFMDH-QPDOAODYSA-N	754.999	3.027	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCCc3cnc[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2	2356434650	ZOFPJWJQKKFSFD-UKILVPOCSA-N	609.749	3.479	0	1	KGAF	
CCCCC[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1	2356534118	HDDHDDSDLAXXTL-QZAJBKBESA-N	586.774	3.176	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@H](CC(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)[C@H](OC(C)=O)C1=C3[C@H](O)C(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@@H]12	2356575855	DKCVSLKDJKIYEB-GWUAZPJSSA-N	642.698	3.300	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@]45C(=O)O[C@]6(C)[C@@H]4[C@@H](C[C@@H]35)O[C@@]63C[C@@H](C)C(C)(C)O3)[C@@]2(C)C[C@@H]1O	2356595810	UDTUCBFWPTUFIN-UDTCYFBNSA-N	532.674	3.354	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@]45C(=O)O[C@]6(C)[C@@H]4[C@@H](C[C@@H]35)O[C@@]63C[C@H](C)C(C)(C)O3)[C@@]2(C)C[C@@H]1O	2356595811	UDTUCBFWPTUFIN-ZDODGFIYSA-N	532.674	3.354	0	1	KGAF	
CCc1cc(O)cc(C2(Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@@]5(O)[C@H]([C@@H]6CNCN6)C(CC6=CCNC(N)=C6)=C[C@@]4(O)[C@H]5O)cc4oc(-c5ccc(OC[C@H](O)c6ccc(N)[nH]6)cc5)cc(=O)c4c3O)CCCC2)c1	2356840152	MOCBHAKRFWMNCS-CYDVYDHNSA-N	991.064	3.111	0	1	KGAF	
C/C=C\C=C\C(=O)N1C[C@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@H]1C(N)=O	13478963	FJDLYCSGNTVBCI-TYIUQYOSSA-N	522.989	3.439	0	3	KGAF	
COC(=O)C[C@]1(C(=O)Nc2ccc(-c3ccccc3C(=O)OC)cc2)CC(c2cccc(C(=N)N)c2)=NO1	13799298	KCQKMTHGFMWUGY-NDEPHWFRSA-N	514.538	3.489	0	1	KGAF	
COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)Nc5cccc(C)c5)CC4)c3n2)cc1OC	13981862	FALMZYPWYRCREH-UHFFFAOYSA-N	500.563	3.349	0	1	KGAF	
O=C1NC(=O)[C@@H](Cc2ccc(N3CCC(NC[C@H](O)c4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1	27871716	RZAFDJBHOKVKCS-RRPNLBNLSA-N	596.731	3.379	0	1	KGAF	
CCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1	82201466	ZUDVHKINGXHXLG-HXUWFJFHSA-N	505.619	3.152	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN	82236569	KAQPPQCHFZBYFN-XZOQPEGZSA-N	536.117	3.019	0	1	KGAF	
COc1cccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1	95603782	UASLWQYOELVMOC-BVFVYWQFSA-N	564.726	3.352	0	1	KGAF	
O=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12)NCCN1CCOCC1	95627898	UACWUNAXAAUHDZ-MVPOBJIPSA-N	791.028	3.086	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H](C)[C@H](OC)CN(C)C3=O)c1	95690383	CTXMNAKEZUVJQX-DKGMKSHISA-N	610.733	3.466	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95783083	DCIKUPGCQMUSCO-XFAGBWLFSA-N	555.632	3.329	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)CC1CC1	95819018	BEJIDMDQQCKBCC-ANSQWYIGSA-N	533.666	3.117	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)c4ccncc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95823797	BCYFJSQPZJUKOT-RZIGYZOXSA-N	580.707	3.112	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	95833338	GLNHPLWVCHUFHB-QKSGUBBWSA-N	592.653	3.094	0	1	KGAF	
O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCS(=O)(=O)CC2)nc1	96170172	YNUQOABKNROQRB-UHFFFAOYSA-N	523.014	3.204	0	1	KGAF	
C[C@@H](O)[C@H](NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)CCC(=O)c4ccccc4)CC3)CC2)nc1)C(N)=O	96283470	UNYDCPZBDQWQEG-IPBJYNAHSA-N	591.753	3.335	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)/C(=C/NC(C)C)C(=O)N2	96902293	CEJJXUAAGWQAGB-CADMIULDSA-N	656.802	3.084	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H](C(=O)N3CCNCC3)C2)cs1	104936153	SSBOOIRTCSGVIY-QFIPXVFZSA-N	562.696	3.484	0	1	KGAF	
COCCOCCOCC(=O)NCCCCNc1nc(NCCc2ccc(OC)cc2)c2cc(OC)c(OC)cc2n1	105117549	CMVYIWNLKCERAC-UHFFFAOYSA-N	585.702	3.298	0	1	KGAF	
COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc4[nH]nnc4c3)nc(NCCCn3ccnc3)c2cc1OC	105139081	IDMMWPXVWGNALE-UHFFFAOYSA-N	558.647	3.485	0	1	KGAF	
Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)C2CC2)CC1	169341195	OUSMAQAIXASEAZ-UHFFFAOYSA-N	503.647	3.412	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCc1ccc(C(F)(F)F)cc1	204203558	BUMIQGBJDAPHGV-JKFKMHIGSA-N	590.643	3.381	0	1	KGAF	
CCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)[C@@H](CC(=O)O)c1ccc(Cl)cc1	207213119	PQTNFSYWNKZSBK-NRFANRHFSA-N	515.994	3.326	0	1	KGAF	
CC1=C(C)C(=O)N(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)C1	207663651	OZQNQMWPZQARPO-CJFMBICVSA-N	519.665	3.277	0	1	KGAF	
CC(C)[C@@H](O)C(=O)O[C@@H]1C(=O)[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C	238748453	XFEAJIZEHKRCOR-SVRLXMLNSA-N	570.635	3.463	0	1	KGAF	
CS(=O)(=O)c1ccc(/C=C(/C(=O)OCON[N+](=O)N2CCCC2)c2cccc(Br)c2)cc1	377833974	VGOQFXZZGFUWQY-DEDYPNTBSA-N	525.401	3.120	0	1	KGAF	
CCCCNS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)[nH]c2c1	586945207	CYULXWSMROVCTF-QGZVFWFLSA-N	506.650	3.074	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(CO)cc4[nH]3)c2)cc1	586953905	RVRWDLFBSMCTAX-ZHACJKMWSA-N	563.636	3.353	0	1	KGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(S(=O)(=O)N(C)C)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587175889	CEJMGEIIHMOHQC-OKILXGFUSA-N	571.654	3.177	0	1	KGAF	
CCCOc1c(I)cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587295508	YWURQWZFFFAQOJ-WSWROVAQSA-N	736.508	3.039	0	1	KGAF	
CCCCCOc1ccc([C@]2(CCC(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587308068	MPJRKMQRSVUNGF-VPBDRAKDSA-N	680.703	3.225	0	1	KGAF	
O=C(O)CC[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607781	NYJCVJMDDRLTSJ-RPLLCQBOSA-N	539.562	3.135	0	1	KGAF	
CCOc1ccc([C@@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1F	961947459	DACCKYIPGWKUBT-OHSXHVKISA-N	519.573	3.005	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2C12CCN(C(=O)OCc1ccccc1)CC2	963703587	LLDGKGBMNGCRRB-SVBPBHIXSA-N	543.620	3.428	0	1	KGAF	
COc1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(NCc5cccc(F)c5)ncnc43)[C@H](O)[C@@H]2O)C(C)C)cc1	1857650231	RTDWIRIYQAEGQO-BQOYKFDPSA-N	622.702	3.128	0	1	KGAF	
COc1cc(CC[C@H](OCO)[C@H]2[C@@H](O)[C@H](Cc3cc(OC)c(O)c(OC)c3)[C@@H](O)C[C@H]2Cc2ccc[nH]2)ccc1O	2356299747	NXIAWQLZCUPHHI-ZFRCMNGTSA-N	571.667	3.179	0	1	KGAF	
CC1=C[C@H]([C@H](O)[C@H](C)[C@@]23CC[C@@]4(CO2)[C@@H]2CC[C@@H]5C(C)(C)O[C@@H]6CC(=O)O[C@@]65C[C@@]2(O)CC[C@]43C)OC1=O	2356558012	JMGKGIXAJGLKMN-LSVZQGONSA-N	530.658	3.215	0	1	KGAF	
COc1cc(CC[C@H](C[C@H](C[C@H]2CCCC[C@H]2O)OC(C)=O)OC(C)=O)c(C2=C[C](N)NC=C2)cc1O	2356872409	UVUWPNTVJFFUPH-AGDMDRQQSA-N	515.627	3.477	0	1	KGAF	
COc1ccccc1NC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95604340	HYQDYNVKVXEYDN-WHSLLNHNSA-N	556.479	3.390	0	3	KGAF	
COc1ncc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)N4CCN(c5ncc(Br)cn5)CC4)c2C3=O)cn1	158636325	HQURARRJAYMMFQ-UHFFFAOYSA-N	621.473	3.044	0	3	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	768244	KZQRWEXZHLIQDL-AREMUKBSSA-N	550.656	3.214	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O	786716	HYTFOMXQYZJECG-VSGBNLITSA-N	540.664	3.060	0	1	KGAF	
N[C@@H](Cc1ccccc1)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	13807110	ZVUVYJXPSHZSJI-PZUNEJSGSA-N	510.527	3.161	0	1	KGAF	
C[C@H](O)CNC(C)(C)CNC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O	26830433	AOSRCFXXOGHDIG-KDYSTLNUSA-N	582.709	3.430	0	1	KGAF	
CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1	27090548	OMPRHXLUNDEXBF-FQCPBGGASA-N	544.585	3.212	0	1	KGAF	
O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCS(=O)(=O)c1nc[nH]n1	44417946	ADBXTCIYDGSICL-UHFFFAOYSA-N	521.942	3.296	0	1	KGAF	
COc1ccccc1NC(=O)N1CCC2(CC1)CCN(S(=O)(=O)c1sc(NC(C)=O)nc1C)C2	45259843	DFKTYKSLLUUOBE-UHFFFAOYSA-N	507.638	3.127	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	49650018	SZIMPGYQGJRODH-BBACVFHCSA-N	662.787	3.372	0	1	KGAF	in-vivo
O=C(CCc1ccc(F)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccccc1	49780274	ONAATSWUMYEJCV-CONSDPRKSA-N	626.685	3.379	0	1	KGAF	
c1ccc(Cn2nnnc2[C@H](c2ccc(CN3CCOCC3)cc2)N2CCCN(C3CCC3)CC2)cc1	62225122	VRLKJTABRYUEQI-NDEPHWFRSA-N	501.679	3.203	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)NC(=O)c3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	66123772	NEHXXIJUDBTLCW-LVEBQJTPSA-N	562.600	3.418	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	82209047	WXHJBHLWUOYYNI-UODIDJSMSA-N	531.694	3.393	0	1	KGAF	
CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4cccc5c4CCN[C@@H]5N)C3=C2)c1	85628951	KFUOGTZTICNZQZ-SVGJTRDOSA-O	573.714	3.197	0	1	KGAF	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95537882	RWORBJFJIAKQQQ-HQJAZGTDSA-N	841.938	3.400	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1	95606254	UQRLTDGJFDZWII-VXVLYRMSSA-N	797.991	3.221	0	1	KGAF	
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)c4sccc4C)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95610303	MHKIUBFKTMZWTN-KVXCZISKSA-N	811.947	3.208	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)O	95612632	NKFHEJVNMNHHHG-GKCWTWCASA-N	749.862	3.076	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C	95680099	IKMKMJRWNOXTKZ-GOHWNWGWSA-N	573.691	3.366	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc2ncc(-c3cccc(C(=O)N(C)C)c3)cc2C1=O	95703192	QVNQHTMXBCFPJC-JVAFGIKQSA-N	598.697	3.130	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809850	KRAPSOKGWJIRJB-WURXVLGASA-N	609.749	3.245	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@@H](C)O2	95847018	HWNPXKMEKYPYHZ-MTPWMDRRSA-N	636.816	3.066	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95849124	BAMNGKQCGRVHPF-RRQZXNHTSA-N	594.130	3.246	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)CC1CC1	95853253	OXMRNLOAPCUKTE-RRQZXNHTSA-N	501.649	3.049	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95862199	ZPKIBRRZDOWINY-KYTVRQNUSA-N	546.624	3.384	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@@H]2O3)cc1	95903045	SPGVKSWBRQENOP-JXYHXMIBSA-N	509.481	3.402	0	1	KGAF	
CCCc1sc(-c2cc(F)cc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1	96283900	VZMDEJBFLZUPFK-UHFFFAOYSA-N	512.658	3.076	0	1	KGAF	
COc1ccc(CCCC(=O)N[C@@H]2CCN(c3nc(N[C@@H]4CCCCNC4=O)c4cc(OC)c(OC)cc4n3)C2)cc1	105131716	YTTOWOLSLBRKES-ZJSXRUAMSA-N	576.698	3.454	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NCCC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O	169366647	YWNFSSLUXRHEJU-WWAUPABOSA-N	805.104	3.221	0	1	KGAF	
O=Cc1c(Cl)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc2ccccc12	587287519	XRKOINXKHOOQRH-JUWHKGNFSA-N	635.021	3.256	0	1	KGAF	
CC[C@@]1(c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287778	WMNDAPODHFTPLC-FQUQDXRISA-N	684.909	3.082	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OC(F)F)c(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288228	BBZKFLLFLNEOEY-RNPBDUJBSA-N	667.408	3.001	0	1	KGAF	
COP(=O)(C[C@]1(COc2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)OC	587288953	MSRWOAAWXKNGDJ-WQXFPOCQSA-N	742.589	3.218	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@@H](c4ccc(F)cc4)Nc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291713	BAITYXQYSZCUNY-DROXDFGRSA-N	657.647	3.487	0	1	KGAF	
CCCOc1ccc([C@@]2(CCC(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCCC	587308504	OPPMFIQCSBTIGD-FKHDBAIDSA-N	710.729	3.234	0	1	KGAF	
C[C@]1(c2cc3sccc3s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587319247	MCUVPJOIOQMIJN-HBVROQEESA-N	598.651	3.088	0	1	KGAF	
COc1cccc2c1[C@]1(CC(=O)c3cc(C)cc(N)c3O1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1	587388548	DSGKOFLLEJPNPO-DCUACWKLSA-N	774.820	3.121	0	1	KGAF	
CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@]12NC[C@H]1CC(=O)N(C)c3cccc2c31	963035067	WGIFWGCRZDOBNT-VJPWSNCUSA-N	540.620	3.302	0	1	KGAF	
O=C1C[C@H](c2ccc(F)cc2)C[C@]2(c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)[C@H]1[C@@H]1NCCc2ccccc21	963201468	GQBZTXROEGDQJE-YWNKLLFOSA-N	553.638	3.152	0	1	KGAF	
CCOC(=O)CC[C@@]1(c2cc(OC)c(OC)cc2OC)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963688122	RCMYISCDLMLWBF-YGIZDMHFSA-N	606.672	3.413	0	1	KGAF	
COC(=O)C[C@H]1[C@@]2(C)C(=O)[C@@H]3[C@@H](C[C@@]1(C)[C@@H]3OC(C)=O)[C@@]1(O)C3=CC(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@H]12	2356441681	BACFPJKYNKORNP-RLACDQPNSA-N	526.582	3.307	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)CC)OC1=O	2356506146	CUHMGYUCSLAKPK-KKGKQMNRSA-N	600.801	3.230	0	1	KGAF	
COC(=O)[C@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)c(O)c3)Cc3cc(OC)cc(OC)c3[C@@]2(O)[C@H]1O	2356626944	QHRNWRUYAXKFRR-NIWJCCLCSA-N	506.551	3.047	0	1	KGAF	
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(C5=CC(=O)OC5)=CC[C@@]43O)C2)[C@@H]1O	2356636087	UZGHYQNGGUZHSY-VMTPDHGSSA-N	532.674	3.030	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@@H]1OC[C@]23[C@H]4C(=O)C[C@]5(C)[C@H](c6ccoc6)C(=O)C[C@H]5[C@]4(C)[C@H](O)C[C@H]2[C@@]1(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3O	2356768428	PGTAYRVRANEPEM-SBZFKJFVSA-N	658.741	3.111	0	1	KGAF	
CCCC[C@@H]1OC(=O)CCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)C1(C)C	2356785265	SDJBPKPHAINOQW-LTMODKEVSA-N	587.758	3.413	0	1	KGAF	
C[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356830166	JFAHLVMHOMALOB-OMKOKLHPSA-N	505.696	3.440	0	1	KGAF	
COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC[C@@H]2N[C@@H](C)CC[C@]2(CC(=O)O)CC2=CCNC(N)=C2)c1O	2356846813	OQQSCSNWYITOGJ-UKKMLRDOSA-N	683.799	3.349	0	1	KGAF	
CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CC3	95568224	HNABELAHPVBJJF-KQYRIMJJSA-N	718.940	3.073	0	3	KGAF	
COc1ccccc1CNC(=O)c1nn(-c2ccc(F)cc2)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C	14967890	OVDLOXJEUYZUIU-RTWAWAEBSA-N	529.565	3.039	0	1	KGAF	
COc1cc(Oc2c(I)cc(C[C@H]3NC(=O)NC3=O)cc2I)ccc1O	29123883	XWCKALNSQFREFM-GFCCVEGCSA-N	580.116	3.153	0	1	KGAF	
CC(C)(C)C(=O)OCn1nnc(-c2cccc(O)c2C(=O)c2c(O)cc(C(=O)O[C@@H]3CCC[C@H]3NC(=O)c3ccc(O)cc3)cc2O)n1	29482620	GMXMHNWAISOMLB-PXDATVDWSA-N	659.652	3.448	0	1	KGAF	
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](OC)C[C@H]([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@H]6OC(=O)c1ccccc1	42851837	TUKYLNNXEGKYKR-RFJXSBSESA-N	525.686	3.396	0	1	KGAF	
CC(C)COC(=O)CN[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1	49113580	KKTAJVZACRLWBJ-CLNGQIEOSA-N	520.458	3.152	0	1	KGAF	
O=C(NC[C@@H](O)c1cccnc1)c1ccc(N2CCC3(CC2)CCN(CC2CC2)c2ccccc2O3)nn1	71316083	WPUFSUFYEYOKFL-RUZDIDTESA-N	514.630	3.373	0	1	KGAF	
Cc1ccc(/C=C/C(=O)Nc2ccc(-n3cnn(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)c3=O)cc2)cc1	72178544	PNKCAELIRKOEEQ-GKLHMSILSA-N	557.561	3.452	0	1	KGAF	
CS(=O)(=O)c1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cc1	73223145	QXJBBWIDIJSXNA-UHFFFAOYSA-N	504.616	3.208	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCCCN(C)C)cs1	82071291	DRMLEPQJPZJCHU-HXUWFJFHSA-N	522.693	3.019	0	1	KGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC	82196678	OWLHOINAXDWZEW-UFOFSCLASA-N	512.647	3.460	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95537893	HKPDMGNOFMSZFO-IOIMNQGESA-N	776.980	3.439	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccc1)O2	95774350	JOPAXEBPAKBGEG-JVAFGIKQSA-N	570.712	3.373	0	1	KGAF	
CC(C)[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccc2ccccc2c1)C(=O)OCc1ccccc1	96901245	LIPLFCMBGAIRJL-TWXVXBHGSA-N	692.666	3.426	0	1	KGAF	
Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@@H](C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)NC2CCCCC2)C3(C)C)CC1	100740464	GTXWLWONMAPIRD-MSSZNPRTSA-N	636.925	3.484	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349322	ZZWUQYGFPYGYRB-VNKTYENKSA-N	798.933	3.248	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccncc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169366818	BUWWMTKSACQRJA-JKZNWJFHSA-N	854.906	3.131	0	1	KGAF	
Cc1cc(CN2C(=O)[C@H](C3=Nc4ccc(NS(C)(=O)=O)cc4S(=O)(=O)C3)C(=O)[C@@H]2C(C)(C)C)ccc1F	169722430	WUEXIFKDSHJWJS-FYYLOGMGSA-N	549.646	3.008	0	1	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@H]1[C@H](C)O[C@@H](Nc2ncnc3c2ncn3C)[C@@H](O)[C@@H]1O	195508118	BYVJEJAJTFHTPY-SXLJLHIKSA-N	589.782	3.180	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)cc2)cc1	206310555	IOKOMILCLYAEGO-IOWSJCHKSA-N	579.701	3.324	0	1	KGAF	
COc1cc(O)c2c(c1)C=CCC(=O)NCCCOCCCCOCCCNC(=O)CCC[C@H](C)OC2=O	253734110	JZJMTLSQQCQJNT-NRFANRHFSA-N	534.650	3.359	0	1	KGAF	
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](CCOc2ccc(C=O)cc2)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	253994702	VCXHRTXYBKWMPL-ICMFLUDCSA-N	878.066	3.255	0	1	KGAF	
COC(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(-c4ccc(C(F)(F)F)cc4)c(C(N)=O)nn3c21	299833282	KLOXHHJOPZIHOE-DEOSSOPVSA-N	513.451	3.367	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	299876935	GLSRERHLOFBTLW-CYXNTTPDSA-N	525.646	3.012	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC	299881931	OWLHOINAXDWZEW-KIKDMBQDSA-N	512.647	3.460	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	299882084	PDPGYAWUNHKOLD-IARZGTGTSA-N	565.711	3.382	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H]1CCO[C@@H](c2nc(C(=O)NCCc3ccccc3)cs2)C1	473146956	DWODQQODGUJQCS-KXGBQXKMSA-N	569.772	3.467	0	1	KGAF	
CC(C)CN1CCN[C@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C1	473233228	NJFKSQQOYRYGKP-JMHOIKKCSA-N	649.858	3.205	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Br)ncc4[nH]3)cccc12	586935287	LDDAMQNSWPHHFD-INIZCTEOSA-N	559.494	3.222	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccc(Cl)cc4)nc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587284276	FROSTYVTVNEOQA-PUJFXAHDSA-N	634.037	3.353	0	1	KGAF	
C[C@]1(c2cc(Br)c(Cl)cc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288858	JNSLKCFWCVBNDM-MJCVKICDSA-N	667.864	3.366	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Cl)cc2OC(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290501	WOQZDTITRVDBMQ-ABPSVTMWSA-N	640.947	3.189	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccco2)(c2ccc(Cl)s2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317334	JYDFQEZUWMMWOY-VDUUADKMSA-N	629.039	3.148	0	1	KGAF	
CCc1cc(-c2noc(-c3cc(OC)cc(C4CCCC4)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	653846210	ICPLDIUWZCZQHV-FQEVSTJZSA-N	510.591	3.184	0	1	KGAF	
COc1ccc(OC)c([C@]2(c3cnccc3C)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1	961955823	WLIULATXXYTKIX-WQDXIGEJSA-N	608.695	3.391	0	1	KGAF	
CN1c2ccccc2[C@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)[C@H](C(=O)Nc2ccc(F)cc2)S1(=O)=O	962978023	QEDQDWOYUCHCFS-KDSXSNECSA-N	565.957	3.387	0	1	KGAF	
CCOC(=O)c1cn(C[C@]2(c3ccc(OC)cc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(C(=O)OCC)n1	963240114	XXRHBFQIIWRJTC-QABMSTFYSA-N	558.591	3.336	0	1	KGAF	
CCOC(=O)N1CCc2c(sc3nc(SC[C@@]4(c5ccccc5)N[C@H](C(=O)O)Cc5ccc(O)c(C)c54)n(N)c(=O)c23)C1	963520823	ABFZJCCPEUDGKO-WRGVRERRSA-N	621.741	3.335	0	1	KGAF	
O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(C(=O)N4CCOCC4)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1	1772622828	ZPVAFFQWXDTEMA-QSISKDRPSA-N	642.072	3.264	0	1	KGAF	
CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN3CCCC3)cc2)n(CCCC)c1=O	1857774445	KPPXBOVRCFETTD-UHFFFAOYSA-N	593.773	3.004	0	1	KGAF	
CN[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)NCCc1c[nH]c2ccccc12)C(C)C)C(C)C)C(C)C	2356328250	QSUBRRUYBLMEBB-VVZGZWEYSA-N	598.833	3.225	0	1	KGAF	
CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C	2356414613	LSLKDWVWAHUJKJ-JUDWXZBOSA-N	548.728	3.201	0	1	KGAF	
CC[C@H](C)CCCCCC[C@@H]1CC(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1	2356587633	RLVTUVFCUNTCND-DHXWWEQDSA-N	993.298	3.273	0	1	KGAF	
CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)OC(=O)[C@@H]1C	2356716305	JLTRPFNFKJZRBM-RQBKRUTCSA-N	598.785	3.225	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C3CCC3)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@@H](C)[C@@H]1O	2356745005	WERKQOIVVJQNCA-KEKXSMMKSA-N	743.976	3.061	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1OC[C@@]23[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2C[C@H]1O[C@@]24[C@@H](O)C[C@@H](c5ccoc5)[C@@]2(C)CC(=O)[C@H]3[C@@]14C	2356812410	BJKNIWWFUYSEEL-TYOKLUSGSA-N	658.741	3.063	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O	786752	LMMWLPUFVMBYPK-IXCJQBJRSA-N	532.685	3.398	0	1	KGAF	
CC(=O)NCCCCCN1C(=O)N(CCCCCNC(C)=O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1	14908006	CFFYNIWNUKREJO-ZRTHHSRSSA-N	580.770	3.281	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)OC2CCCCC2)cc1	14946343	CNYITGDDPZUDMU-WNJKUOTESA-N	604.722	3.410	0	1	KGAF	
O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3ccccc3)c3nc4ccccc4[nH]3)cc2Cl)S(=O)(=O)N1	14953050	CXYPSDZGJAECGK-FCHUYYIVSA-N	545.042	3.369	0	1	KGAF	
Cc1ncnc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12	27189329	DXSHIXBOMXEFAT-KNOOTHJQSA-N	604.704	3.050	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	28948609	AQZJWNRBWQVAFP-SJORKVTESA-N	508.069	3.285	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O	29398708	OZQNRPOHMYPZKM-DOEAACDXSA-N	702.856	3.250	0	1	KGAF	
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1	40632101	ZBMADTDCHDLKOH-OEYUGLDPSA-N	505.659	3.215	0	1	KGAF	
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C	66098542	QRVNXVTYIYXPER-UHFFFAOYSA-N	501.591	3.411	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5CN(C(C)=O)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1	72170816	GDJZKLPFWZVQTH-QUFBTCJSSA-N	588.613	3.369	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82200114	ZGGYVYCUQMVWHX-RTWAWAEBSA-N	514.556	3.372	0	1	KGAF	
C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1	82218570	OCXPJVSFNMVJGG-CAVYSCNFSA-N	502.611	3.491	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)Cc1ccccc1	95832979	CUAGWGKXWFAKJE-UMEGOILYSA-N	503.603	3.081	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1	95859561	ZYJWUVAGQMLIFK-LRZFZUCMSA-N	647.772	3.045	0	1	KGAF	
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1	98208628	GEBDYIIQOXRGOM-AJIIGFCHSA-N	575.728	3.156	0	1	KGAF	in-vitro
CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)C(=O)c1ccccc1	104503910	HZJCZFPMCGIHJS-ULNSLHSMSA-N	543.664	3.227	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105114501	XQMLZAZCHCQCCN-HXUWFJFHSA-N	569.062	3.352	0	1	KGAF	
CS(=O)(=O)[C@@H](C(=O)NCCS(=O)(=O)c1ccc(F)cc1)c1nc2ccc(-c3ccnc(F)c3)cc2s1	143991983	AEXFWFBKICNLAG-NRFANRHFSA-N	551.618	3.312	0	1	KGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2C[C@H]4C[C@H]4C2)CC3)cn1	144670844	YFNHCVTWDGPPQJ-FDOTVTPFSA-N	506.672	3.370	0	1	KGAF	
CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)cn1	165855730	JWNHZSIYZJHTCA-UHFFFAOYSA-N	521.986	3.441	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169320963	YCORHQFIUPALIG-UFMVUKTPSA-N	776.980	3.439	0	1	KGAF	
N=C1NC(=N)N(OCCCCCCON2C(=N)NC(=N)N[C@H]2/C=C\c2ccccc2)[C@@H](/C=C\c2ccccc2)N1	195431802	GKMZEVUPPXQNSS-BGNNRGMESA-N	544.664	3.218	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2C[C@](C)(COCc3ccccc3)c3cnc(Cc4ccccc4)cc32)[C@@H](C(=O)N(C)C)CN1	219020784	BJMFWDSENUKNTE-ZUTWQEBPSA-N	555.723	3.244	0	1	KGAF	
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	238731886	IKMYHRZEPWIULH-CCNFJXBASA-N	628.542	3.377	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)CC(C)C)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	299804956	UJJJGMFYLRNQNB-DFSZVLPOSA-N	807.931	3.156	0	1	KGAF	
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	299805732	AKCZYLVRRRRJPS-ZPIFECGCSA-N	610.641	3.247	0	1	KGAF	
CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](Cc1ccc(=N)[nH]c1)C(=O)O	473113279	IHZPIKIYQNIWSX-OHHOVWNZSA-N	513.683	3.459	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)N8CCOCC8)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586914667	XKBIKYUHXLQFRI-VZDYMFEHSA-N	717.926	3.489	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(OC(F)(F)F)cc2[nH]1	587039976	IHQMLMOMHKVXII-RNVRALISSA-N	528.601	3.474	0	1	KGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5nc(Br)c[nH]c-5n4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587177298	URZOTUOIZPBALE-AOOOYVTPSA-N	545.392	3.431	0	1	KGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5c(Cl)ncnc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587177465	XQYPXCFUDIKWHA-AOOOYVTPSA-N	500.941	3.370	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(F)cnc2[nH]1	587180815	NJIURDQQKRHBHC-SNVBAGLBSA-N	524.075	3.254	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](CCc2cccc(F)c2C(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288358	HSIVDKJYTMLOKJ-KMLYPWBBSA-N	636.547	3.055	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1SC(F)(F)F	587290395	VELCEYHSECSJFF-MDDYIZGTSA-N	652.596	3.258	0	1	KGAF	
CC[C@@]1(c2ccccc2C(F)(F)F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290547	WSPNZZKACBXSCK-CTQXOZRDSA-N	618.557	3.220	0	1	KGAF	
CCOC(=O)COc1cc(OCC=C(C)C)ccc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587306900	HFDUZMNUVVFKMO-DZZZIPSPSA-N	722.740	3.098	0	1	KGAF	
Cc1ccc(S(=O)(=O)n2ccc([C@@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587318836	IUUSNJRFLAHPKJ-OIPLQSNLSA-N	741.771	3.187	0	1	KGAF	
COc1cc2c3c(c1)O[C@](c1ccccc1NS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)(C1CC1)[C@@H](C2)C3=O	587448612	KLOIJRGYHUWVCU-MYUZEXMDSA-N	581.607	3.034	0	1	KGAF	
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H]4[C@H](C(=O)O)[C@@H]4C(=O)O)[nH]c3cc21	587970958	PKUGLFUKNSJJKF-MPIKPJSNSA-N	584.493	3.480	0	1	KGAF	
CCOC(=O)CCC[C@@]1(c2ccc(F)cc2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961786108	NTPQVBZUAZLIEL-XNMCCTNNSA-N	589.664	3.494	0	1	KGAF	
COC(=O)C[C@@H]1C(=O)N(Cc2ccc(OC)c(OC)c2)C=C[C@@]12N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12	962978052	QQXOVPHGBHHYDT-NAXVTNAXSA-N	550.942	3.165	0	1	KGAF	
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1	1772575143	NOBLTYCLRZDILE-BQLMNAEWSA-N	775.896	3.365	0	1	KGAF	
NC(=O)CCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772613184	ZSRUMJWLDJKRGD-UHFFFAOYSA-N	573.992	3.194	0	1	KGAF	
COC(=O)[C@@]1(n2cc(CNC(=O)[C@]34CCC(C)(C)C[C@@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	1772635602	IDMVLVYCSXBMBT-HPNIFYFPSA-N	842.088	3.251	0	1	KGAF	
CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCC(=O)O)cn3C)cn2C)nc1C(=O)NCCCN(C)C	1857599580	BJQQZISOUXXSAT-UHFFFAOYSA-N	642.783	3.398	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(O)c(c2)C=CNC1=O	1857628574	AAEXBEQXHOMNGV-XWPHHCEHSA-N	573.694	3.026	0	1	KGAF	
N=c1cc(C(F)(F)F)c(-c2cc(C3(S(=O)(=O)c4ccc(F)cc4)CC3)nc(N3CCOCC3)n2)c[nH]1	1857760249	MFPCHWKDTPLRIT-UHFFFAOYSA-N	523.512	3.409	0	1	KGAF	
C/C=C(/C)C(=O)OC[C@@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)C(O)(COC(=O)/C(C)=C\C)COC(=O)/C(C)=C\C	1911573840	CRFOBKJXHIPFLN-UDISWGGUSA-N	552.617	3.055	0	1	KGAF	
COc1cc2c(O[C@@H]3OC[C@H](OC)[C@@H](OC)[C@H]3O)c3c(c(-c4cccc5c4OCO5)c2cc1OC)C(=O)OC3	2356320961	CCCPNPNPONEQTR-NZIYMESCSA-N	540.521	3.049	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)CC[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCO)COC[C@@H]6C[C@@]78CCC[C@@H]7NN[C@@]4(C8)[C@@H]65)[C@H](O)[C@H]3O)c2c1O	2356355226	COQPOAXHIWTZEH-UUTGZKJBSA-N	830.928	3.035	0	1	KGAF	
CC1=C[C@H]2C(=O)O[C@H]3C[C@H](CC=C(C)[C@H](O)[C@@H](C)C=CC=C4CO[C@@H]([C@H]1O)[C@]42O)O[C@]1(C3)C[C@H](O)[C@H](C)[C@H](C(C)C)O1	2356397003	CZMBJLNTFCNLGQ-KLMZIYFMSA-N	588.738	3.112	0	1	KGAF	
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	2356400882	MKQCLTNEQAMHGK-GJMHSQDYSA-N	620.824	3.121	0	1	KGAF	
C[C@@H](CCC=C(CO)CO)[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(=O)C[C@]12C	2356619238	YBPFPMZERYZNLI-BDVCZQGESA-N	634.851	3.283	0	1	KGAF	
O=C(O)[C@H]1[C@H](C[C@@]23CCCC[C@H]2CCc2ccccc23)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(CC2=NCN=C2)c1	2356833151	IEYLKPWNCHQPKI-QXYGINKBSA-N	781.859	3.363	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c([C@H](Cc3cccc(O)c3)C3=CCNC(N)=C3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@H](N)C=C1	2356854318	RNPDCAAYMCBSRE-IJNZQBODSA-N	712.800	3.005	0	1	KGAF	
Cc1cccc(Cn2cc(CN3C[C@@H](N(C)CCCOC(=O)c4cc5ccccc5o4)CS3(=O)=O)nn2)c1	96020446	ABQYQXPNMKETKW-XMMPIXPASA-N	537.642	3.074	0	3	KGAF	
NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)c1Cl	1655060	JTAPTZHOGDIFQE-UHFFFAOYSA-N	508.192	3.239	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O	3926756	HVYMUGCBVZIYRG-ROHNOIKCSA-N	511.663	3.358	0	1	KGAF	
C[C@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1)[C@H](O)c1ccccc1	4381079	XGMDOKOFUXZXFY-NGSUXZSRSA-N	545.636	3.337	0	1	KGAF	
COC(=O)[C@]12C[C@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(O)c1C)C2	28109668	BPOYQJKQFYBKEA-KZUDFDNWSA-N	628.811	3.319	0	1	KGAF	
COC(=O)N1[C@@H]2C=C[C@@](OC)(C(=O)c3c2cc(OC)c(OC)c3OCc2ccc(OC)cc2)N1C(=O)OC	28823728	MFTBNMJNAWVDHW-WXTAPIANSA-N	528.514	3.493	0	1	KGAF	
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C4CC4)ccc3N2)c1=O	29046845	CBEWRSHSZDEJDP-UHFFFAOYSA-N	563.683	3.189	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	49708482	JHNAQAVZQKWQRE-OYRHEFFESA-N	534.621	3.406	0	1	KGAF	
CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)N1CCNCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1	49778384	NUVLHUJQZOHWFZ-VBTAUBHQSA-N	678.900	3.378	0	1	KGAF	
C[C@H](Cc1cccc(CC(=O)NCC2CCCCC2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1	64564735	CAVQPEZJDPLULZ-BCHFMIIMSA-N	517.692	3.257	0	1	KGAF	
CC(=O)/N=c1/[nH]c2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OC[C@@H]3CCCN3)cc2[nH]1	71330746	SHEANPXZMJCZLW-KRWDZBQOSA-N	504.513	3.457	0	1	KGAF	
COc1ccc(-n2c(C)nc(C(=O)NC[C@@H](O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1OC	72106231	GDNVOHWHFZMSOP-XMMPIXPASA-N	521.662	3.036	0	1	KGAF	
CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	82181097	YSLXPJJGTILRKG-MDNUFGMLSA-N	512.651	3.432	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@H]5C6=C(CC=C6[C@H]6COCC[C@H]6[C@@H]5C)CO4)[C@H](O)[C@H]3O)c2c1O	85511332	ZEYVAITXDCGYQB-BDXPWDEVSA-N	636.694	3.277	0	1	KGAF	biogenic,in-vitro
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)CC2CC2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95836191	WCCXVJAFWRLDGB-FHAGJXEFSA-N	515.676	3.358	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc5cccc(OC)c5o4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105115653	OLNWLLINBSJDTD-FQEVSTJZSA-N	574.638	3.445	0	1	KGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)COCc1ccccc1)CC3)NC[C@@H]1CCCO1	105228361	BYSAVDRQBMFXQK-QHCPKHFHSA-N	555.635	3.201	0	1	KGAF	
COCCN1CCN(Cc2ccc(-c3cc(C(N)=O)c4[nH]c5cc(N6CCOCC6)ccc5c4n3)s2)CC1	113206841	SLQXSIWSWWIJLS-UHFFFAOYSA-N	534.686	3.144	0	1	KGAF	
O=C(Nc1ccc(O)c(C(F)(F)F)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1	138384813	CDBJMQGDUGLIIL-HXUWFJFHSA-N	554.573	3.477	0	1	KGAF	
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC)ncc2Cl)c1	144774503	WIKQZNCZVKHLAP-UHFFFAOYSA-N	538.992	3.440	0	1	KGAF	
COc1cc(CN2CCN(C)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1	169329265	CAIAMTHZGVFCNA-XKPGHWPRSA-N	522.053	3.122	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccncc3)C(C)=C1C2(C)C	169366919	NWPVLFBFOQDTDK-JKZNWJFHSA-N	854.906	3.131	0	1	KGAF	
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	169689966	VLTALBNDTZYDIK-GWYRWDOISA-N	512.994	3.231	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2ccccn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1	206140194	LOIWWQRBLCDGHA-IOWSJCHKSA-N	579.701	3.324	0	1	KGAF	
CS(=O)(=O)c1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1	213924856	NQUFQSJEIIVCFR-UHFFFAOYSA-N	503.624	3.251	0	1	KGAF	
COc1cc(C(=O)Nc2cn3nc(-c4c(-c5ccc(F)cc5)nn(C)c4N4CCNCC4)ccc3n2)ccn1	220873416	TUPXHUQZOIPXOD-UHFFFAOYSA-N	527.564	3.001	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(C)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	255227037	LMZSCLAHNSQLBW-KKGVSKAOSA-N	678.860	3.239	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C(=O)O)C(=CC[C@@H]5[C@@H]4CC[C@@]4(C)[C@H]5CC[C@@H]4[C@H](C)CCCC(C)C)C3)[C@@H]2O)O[C@H](CO)[C@H]1O	255260660	QEJKOXWSWHIIHL-ZOLSQUCLSA-N	752.939	3.312	0	1	KGAF	
CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@@H]2OC	255273144	VKBIDIYRRMWZLA-QKWCVOGLSA-N	568.711	3.107	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]([C@H](C)Cc2ccccc2)C(=O)[C@H]2CC[C@H](N2)C(=O)N[C@H](C(C)C)[C@H](C)C(=O)O[C@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)C)C(=O)N1C	299812342	VMYGGVVECNLRDR-APUGQNSTSA-N	893.136	3.185	0	1	KGAF	
COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3CC(=O)c2cccs2)CC1	299857204	DWQNENXLRPFVKI-UHFFFAOYSA-N	541.651	3.184	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	299881711	OMMIPXQHSNPZRP-AQHOXQCLSA-N	558.635	3.419	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	299886029	WLPNGRABPMTMEB-SQVAPHMPSA-N	506.640	3.035	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Cl)ccc2OCC2CC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287429	XIBOXGZLJPFQPM-RHDLFITASA-N	627.042	3.079	0	1	KGAF	
CC(C)c1ccc2c(c1)[C@]1(CCCO2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318094	YYHDESIFDNUZDB-WVTCYKEDSA-N	620.651	3.087	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(-c4ccsc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587319058	KUXHMGIUPXSXOF-JQEKMVKZSA-N	604.633	3.366	0	1	KGAF	
NNc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)C2)cc1	587662363	YXARQUIZWYZHAU-SFHVURJKSA-N	521.574	3.229	0	1	KGAF	
CN(C)c1cccc([C@@]2(CCCC(=O)O)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1	963733897	ZBFGSSOBJNCECS-HEWUYBSCSA-N	545.636	3.365	0	1	KGAF	
CO[C@H]1C[C@@H](C)CC(C)=C[C@@H](CCCC(=O)N(CCO)CCO)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C	1857743651	GXRBTBDBIQROEG-FSDTUGFMSA-N	937.178	3.046	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@H](NC(=O)c3cn(-c5ccccc5)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	1857766141	XZLFNJKLBLZHAI-XERNUKRASA-N	584.585	3.428	0	1	KGAF	
CC[C@H](C)[C@@H]1CC=CC=CC=CC=CC=C[C@H](O)C[C@H](O)[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)CCCC[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](N)[C@H]2O)CCCCCCC(=O)O1	2356487651	HHXSQSCTHOMMCL-RBPPWBNISA-N	881.114	3.201	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H]2C=C3[C@@H]4CC(=O)O[C@H](C5=CC(=O)O[C@@H]5O)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@H](CC(=O)OC)C1(C)C	2356527272	AYQZTSSHVBADHQ-XCUQVCDNSA-N	584.662	3.365	0	1	KGAF	
COc1cc(C=CC(=O)O[C@@H]2C[C@H]3[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccccc4)[C@@H](C2)N3C)cc(OC)c1OC	2356550474	GNYNJIIKCOEBRO-YGLIVSPPSA-N	539.581	3.271	0	1	KGAF	
CCOC[C@]1(O)C[C@H](C=CC(C)=CC[C@@H]2O[C@H](C)[C@H](NC(=O)C=C[C@H](C)OC(C)=O)C[C@H]2C)O[C@@H](CC(=O)O)C1	2356592871	NKLPZQAWQLQCMZ-ZLIURMNISA-N	565.704	3.475	0	1	KGAF	
COCCCNC(=O)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C	2356599296	STBKDNCPRRVXIZ-WXVAWEFUSA-N	555.672	3.452	0	1	KGAF	
O=C(N[C@H](CO)C(=O)O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O	2356600157	BWJLSHHSCDHIIP-NMVJMZGASA-N	558.978	3.480	0	1	KGAF	
CC=C(CNCC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)[C@H](CO)CC1=CN[C](N)C=C1	2356867994	GBMIZDIRFRQZEL-SYZMQTAYSA-N	646.717	3.015	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2F)Oc2cc(Br)ccc2S1(=O)=O	61921611	YUIZGYZJTZMJNG-XFQAVAEZSA-N	515.445	3.489	0	3	KGAF	
COc1ccccc1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H]2CCCN(C(=O)CCC3CCNCC3)C2)c1	13803201	FWUBZVPKPDMTEU-OFVILXPXSA-N	522.646	3.408	0	1	KGAF	
O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc4ccccc34)ncnc21)c1ccc(Cl)cc1	26176539	LOJHZMYBUKUOMB-XABBOIKWSA-N	544.999	3.294	0	1	KGAF	
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1	28235670	SNARVSKRSPZKKQ-QJFAFGJBSA-N	657.749	3.167	0	1	KGAF	
Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@H](Cc2ccccc2)C(=O)c2nc3cc(O)ccc3o2)c1=O	28757419	LVSNEVGOBCJYBF-JOCHJYFZSA-N	527.512	3.089	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2	29128930	VEKCNOHKVUYBCZ-UHFFFAOYSA-N	501.590	3.243	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O	29134389	DDQFJPGOPGFERI-OIFRRMEBSA-N	618.706	3.141	0	1	KGAF	
CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12)C(C)C	38143659	CYNVLFGDEQQUPE-HEMWWPFCSA-N	546.580	3.196	0	1	KGAF	
CCNCCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1	58582662	QWIMGFUQWCHOOH-SQKWSBCUSA-N	717.933	3.247	0	1	KGAF	in-vivo
CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(O[C@H]5CCOC5)nc(N5CCOCC5)n4)cc3)cc2)CC1	72175777	PDNXSGBKBLMGHI-MHZLTWQESA-N	616.723	3.353	0	1	KGAF	
COC(=O)[C@H](O[P@](C)(=O)OCc1cn(C[C@@H](NC(=O)CN(Cc2ccccc2)C(=O)C(F)(F)F)C(C)C)nn1)C(F)(F)F	82138037	NKFZFYAEMBRNQW-SMVZGPSJSA-N	645.494	3.470	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)Cc3ccc(cc3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1	95550857	UIBUHBYTPNMHCK-IOLBBIBUSA-N	813.981	3.076	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95605208	MGSCZTDFMFVTBN-CTWZREHQSA-N	615.774	3.266	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95854941	KEJFTVNXBCIWBZ-QINHECLXSA-N	516.561	3.238	0	1	KGAF	
C[C@@]1(CCC2CC2)CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O	100095205	ZYXABLXGQHYMMC-XMMPIXPASA-N	536.676	3.364	0	1	KGAF	
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	100777697	VKJLHZZPVLQJKG-BFUMALCISA-N	506.724	3.026	0	1	KGAF	endogenous,in-man
COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	104452572	FAWRQTKQMGKRAI-URLMMPGGSA-N	620.747	3.234	0	1	KGAF	
O=S(=O)(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccc(OC(F)(F)F)cc1	117048085	AGUJUJBJHGUQGN-UHFFFAOYSA-N	533.492	3.360	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O	139415318	INHIVBOKYRGIRE-IRGGMKSGSA-N	593.854	3.339	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	165630411	AYCAUYHPWFIXKO-IHLOFXLRSA-N	725.913	3.377	0	1	KGAF	
CCOC(=O)Cn1cc(-c2c(N)ncnc2N2CCN([C@H](CN3CCC3)c3ccc(Cl)c(Cl)c3)CC2)cn1	219318886	KTCCTRIEVOWVLJ-JOCHJYFZSA-N	559.502	3.361	0	1	KGAF	
O=C(O)c1ccc(NC(=O)[C@@H]2c3ccnc(N4CCOCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1	224062771	MTZANQJFDILYMU-RSCNSQJMSA-N	633.040	3.163	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1	299873700	AEMZPNWFJIVQMB-SDHSZQHLSA-N	516.598	3.187	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1)OCc1ccccc1	299876396	FPUGAZFVBFVDGD-JCYYIGJDSA-N	545.636	3.339	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC	299878236	IQZIYBILMCLBHE-SFGWALBWSA-N	505.011	3.087	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C)C(=O)N2	299879218	KJOIHBLBLCBFBP-BXOOBUKZSA-N	580.726	3.306	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H]1O	473113388	GQRZGXQUKPLNJS-UCIOJSPUSA-N	793.104	3.174	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cccc(Br)c2[nH]1	587039823	FLAYWRXQFVCXEX-VERUCKTNSA-N	523.501	3.338	0	1	KGAF	
CC(C)(C)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1	587045112	DXZYVRVCIFFWHB-NGCAANIMSA-N	707.935	3.345	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(SC(F)(F)F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291303	YMGDVQHLFYWNEK-ABPSVTMWSA-N	622.570	3.249	0	1	KGAF	
CC(C)c1ccc(-c2nc3ncccn3c2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587301410	HACSHZSVZNFTAI-SMPWAMCRSA-N	681.698	3.470	0	1	KGAF	
CC(=O)O[C@H]1C[C@H](Nc2nc3c(nc2N2CCC(Oc4ccc(F)cc4F)CC2)CCN(C(C)=O)C3)C1	1772575064	FHDHUFKLDXIYOW-KESTWPANSA-N	515.561	3.213	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(OCc3nccc(C)n3)cc12	1772599772	HGABWVJGCQAENM-ZYOFANERSA-N	571.465	3.216	0	1	KGAF	
C[C@]1(CO)C[C@@H]2C[C@H](CCO)C[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5[C@H](CCCN)c5cnc[nH]5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]2(C)[C@@]13C	2356435035	OVMVAQQLZBPRJV-VDOBGIAASA-N	955.244	3.224	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H]([C@@H]6C=C[C@H](c7cnc[nH]7)[C@@H]7NC(=O)C[C@H]67)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1	2356517690	QUXHFFNXYYXKHZ-YUKPTRMSSA-N	838.052	3.036	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C[C@@]3(OC(C)=O)[C@@H]([C@H](OC(C)=O)[C@@]4(O)[C@@H](CC[C@@]5(C)[C@@H](c6ccoc6)OC(=O)C[C@@H]45)[C@@]13C)[C@@H]2OC(C)=O	2356639575	VGUYBWJXTOTJBG-JYEJVCSASA-N	630.687	3.436	0	1	KGAF	
C[C@H](CC=CC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@]4(C)C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35CC[C@@]12C	2356646531	FZCCUDGASKJTPZ-TTXACAMWSA-N	781.037	3.178	0	1	KGAF	
CO[C@H]1CO[C@@H](OCC[C@@H](CC[C@H](C)[C@@H]2[C@H](O)[C@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(C)C)[C@H](O)[C@H]1O	2356695057	RTMBOQDHPKLNKR-YKVORXSGSA-N	626.872	3.107	0	1	KGAF	
CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@]4(C)C5=C(CC[C@H]4C3(C)C)[C@]3(C(=O)O)CC[C@H]([C@H](C)CC[C@](C)(O)C(C)(C)C)[C@@]3(C)CC5)O[C@H](CO)[C@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	2356696872	XJDGQBYYBQOMDU-VUBPTWIJSA-N	868.115	3.167	0	1	KGAF	
CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3oc(=O)cc(OCC=C(C)C(=O)OC)c3C)[C@H](O)[C@@]2(C)[C@@]1(C)O	2356717486	SVAOKUCSYGOWSM-QVHIJXJDSA-N	516.587	3.224	0	1	KGAF	
C[C@@H]1C[C@@]23OC(=O)[C@@H](OC(=O)[C@]4(C)[C@H](C=C[C@H]5[C@@H]4CCC[C@H]5O)CCCCC=C[C@@H]2C[C@H]1C(=O)O)[C@@H]3O	2356742532	DBBWZRYCTNEUQH-BTUCIBRCSA-N	516.631	3.401	0	1	KGAF	
CCNCOc1cc(OCCNC)c2c3c1[C@H](O)Nc1cc4c(c(c1-3)CC2)[C@H](O)[C@H](c1cc(OC)c(O)c(OCCCO)c1)CO4	2356775258	KBDHDERVMQMJPS-UBJLKAHXSA-N	637.730	3.098	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@@]2(CC(=O)O)CC2=C[C](N)NC=C2)c1O	2356811240	QRSHVBQKUMFBAV-GJXXQEFWSA-N	726.844	3.119	0	1	KGAF	
O=C(NCCCNC(=O)c1nc[nH]c1C(=O)Nc1cccc(Cl)c1)c1nc[nH]c1C(=O)Nc1cccc(Cl)c1	66128775	XCHDTHOWVZDEOL-UHFFFAOYSA-N	569.409	3.494	0	3	KGAF	
COc1ccc(CCN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1OC	4182809	BPVABZLYZCDDQL-IZLXSDGUSA-N	620.747	3.398	0	1	KGAF	
O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ncc(C(F)(F)F)cc1Cl	13803128	FNPWXTKGJJVKAY-CRAIPNDOSA-N	518.964	3.404	0	1	KGAF	
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1nnc(S)s1	14948765	GHEPWMPGSKBGIP-DNVCBOLYSA-N	541.680	3.013	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccc(O)cc4)CC3)c(F)c2)C(=O)O1	28958879	DUAHQQRIZLTXPE-CRAXIPPQSA-N	510.566	3.133	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)Cc2ccc(cc2)OCCCNC1=O	29399092	CCJQIKDICHANAW-GMHIYEQCSA-N	614.787	3.328	0	1	KGAF	
COc1ncc([C@@H]2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cn1	43170800	DQACSDIFXYEAFK-REJWQLKLSA-N	552.595	3.027	0	1	KGAF	
COc1cc(OC)cc(OC[C@H]2O[C@H](OC)[C@H](Oc3ccc(OC4CCCCC4)cc3)[C@@H](O)[C@@H]2O)c1	49780269	UXFBBQYFHHDKFF-SEFGFODJSA-N	504.576	3.335	0	1	KGAF	
O=C(NOCCO)c1cc(CN2CCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F	66066388	JZOWPVCCPGKWFQ-UHFFFAOYSA-N	549.287	3.228	0	1	KGAF	
COc1ccc(C2=NN(CCCCNC[C@@H](O)c3ccc(O)c(NC=O)c3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC	73258795	CYDUYTLCMWZTJY-SGIRGMQISA-N	538.645	3.434	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN	82236186	NEHPFTPNQVFAAQ-SXOMAYOGSA-N	537.705	3.129	0	1	KGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccccc1	82237068	XLJJINYASVLGHK-RPBOFIJWSA-N	527.065	3.209	0	1	KGAF	
C[C@H](CCC(O)(P(=O)(O)O)P(=O)(O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	84618532	YUBJSNKQSBOXKG-VEPRGJRUSA-N	538.555	3.395	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95603129	NMFHWISFZINRTB-YTZAWJCFSA-N	567.108	3.411	0	1	KGAF	
COc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95608398	FIGISBJSOVEARM-PSWJWLENSA-N	842.951	3.261	0	1	KGAF	
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)c4ccco4)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]12)C3(C)C	95610783	ASYSDTYYLGXHIZ-FGNSPFOKSA-N	811.834	3.228	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95753540	SFUGSXPFEQWGAS-OSYMNAPVSA-N	721.899	3.346	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)c2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95809591	YDAWVTVXZRUUDX-MVOZIGHISA-N	683.832	3.071	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95854242	ZRKVOTAGVGLVGH-CJYOKPGZSA-N	617.746	3.037	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95859933	BMHNYADWPKGQNT-PBDKAQRYSA-N	568.696	3.243	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)C3CC3)cc2CC1=O	95862125	WXJCYEGRNWVSCE-VXLXPWSCSA-N	523.630	3.045	0	1	KGAF	
CCCC[C@H](NC(=O)[C@H](C)c1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@H](C)CC	96300222	SZRVFZFCXLPGFM-TZYNMHKUSA-N	735.883	3.384	0	1	KGAF	
O=C(CC1CCCCC1)N1CCC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1	112940705	XFROLARWNLOEQS-NRFANRHFSA-N	540.686	3.444	0	1	KGAF	
CC(C)(CCOC[C@@H](O)CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO	116251896	AVCNGKYYEKQPQT-UXHICEINSA-N	608.610	3.163	0	1	KGAF	
COCCn1cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C	149811434	PNUVVSCHCDWKDU-UHFFFAOYSA-N	523.533	3.217	0	1	KGAF	
COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2ccnc(NS(C)(=O)=O)c2Cl)n1	150174866	OYJJSQKATCWOOM-ZDUSSCGKSA-N	523.019	3.164	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCc5ccncc5)CC4)CCC3)CC2)cc1	150350442	ZJCUJPSUHTTWTC-WXUXXXNLSA-N	706.849	3.149	0	1	KGAF	
COC(=O)c1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150536629	VPUXVVVESQSCDH-NUXXNWGHSA-N	870.961	3.039	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169713218	YCORHQFIUPALIG-KVNFXSPTSA-N	776.980	3.439	0	1	KGAF	
O=C(c1cc(Oc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1	206715018	XDVCDFIVFSEAIF-UHFFFAOYSA-N	517.473	3.361	0	1	KGAF	
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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	255228633	LTVCFOSNIVVOBK-QUOZKRPPSA-N	618.808	3.042	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@H]4C	255244769	NHEYCOLNCQGWKX-KVFXOPEBSA-N	851.855	3.213	0	1	KGAF	
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C[C@@]1(c2cc(Cl)c(N)c(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292712	YEIICVMIQKFPGR-KZOOMRORSA-N	653.990	3.066	0	1	KGAF	
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C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1	587843728	KDFNGXZWYFAWLM-DXHOUVOYSA-N	545.434	3.402	0	1	KGAF	
CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3COC4(CNC4)OC3)c2n1	653714995	UFUJWBLMFIYWJW-UHFFFAOYSA-N	519.005	3.487	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccc(CN2CCOCC2)cc1)C1CCC1	961779206	BQSZETAQJMEUGA-UEMWQVMZSA-N	610.755	3.254	0	1	KGAF	
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CN(C)S(=O)(=O)c1cn(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc12	1857745249	KXEBAHZXFYBNHJ-UHFFFAOYSA-N	509.053	3.378	0	1	KGAF	
CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3cccc(OC)c3)cc2)n(CCC)c1=O	1857765248	PLCIQQONJNNPIO-UHFFFAOYSA-N	588.709	3.336	0	1	KGAF	
CNC[C@H](CN)C[C@H](c1cnc[nH]1)[C@@H]1NC(=O)C[C@@H]1C[C@@H]1[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@](C)(CO)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@](C)(CO)C[C@@H]6CCC[C@@H](C[C@]65C(=O)O)[C@@]43C)[C@]12C	2356768727	ULNOBPKLFPOLLC-NALRXLBGSA-N	954.260	3.061	0	1	KGAF	
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C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	64573323	WKYLJDRGUWGTNZ-LZCXECNNSA-N	587.720	3.028	0	3	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	66112386	YFTRPLDSKVYZRV-YYULODDRSA-N	615.709	3.485	0	3	KGAF	
COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O	72134260	GIZWBTPTWYNTTH-YIUUBRCHSA-N	562.667	3.066	0	3	KGAF	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CNC(=S)N5CCN(c6cccc(C)c6)[C@@H](C)C5)(O4)[C@H]3C2=O)cc1	15961209	KUDLOMTYVGBFDM-FVCHVTQTSA-N	516.667	3.202	0	1	KGAF	
CN(C)CCCOc1ccc([C@@H](NC(=O)c2ccc(-c3cccc(NC(=O)c4nncs4)c3)o2)C(=O)N2CCNCC2)cc1	28396543	XYNMPDWEDRBAKN-HHHXNRCGSA-N	617.732	3.284	0	1	KGAF	
C[C@@]1(C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCOCC3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	29397018	LDWAIULYHJTVQT-NVQXNPDNSA-N	614.504	3.180	0	1	KGAF	
COC[C@@H]1C[C@@H](NC(=O)c2ccc(Cl)s2)CN1CC(=O)Nc1ccc(-n2ccccc2=O)cc1F	43077953	HGCJGAPVUFDYJO-WBVHZDCISA-N	518.998	3.149	0	1	KGAF	
Cc1cccc(Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)c1	43524345	XQMZTXLYZHFACU-LJAQVGFWSA-N	545.594	3.280	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CNC)CC3)nc(-c3ccccc3)n2)CC1	49679686	XUWSMMRMXJEUHY-SANMLTNESA-N	637.782	3.014	0	1	KGAF	
O=C(Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1)c1ccc(Cl)cc1	72178375	NOLVAPOWBGYCFJ-SANMLTNESA-N	551.941	3.397	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O/C=C\Cc2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95548814	KZXBLMDEUYQGHR-MVPSKTOPSA-N	707.906	3.085	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4cccc(OC)c4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	95610333	FZCVDCQXRWQNJJ-DDTVGAPESA-N	792.024	3.337	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O	95732605	QGQQAQHDJARTFG-OHUGHZGNSA-N	520.692	3.298	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)O2	95776262	RCXZWUYRMIXVKB-RNHFSVANSA-N	531.698	3.340	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1	95900774	DFSRPXMSRAMRJF-RYFPDZNGSA-N	509.603	3.460	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3c(Br)cccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C	96285534	PXWZNFSPEPDNTD-VFUKXHBFSA-N	645.576	3.017	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)NCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	96927301	PWFNWGAQEIGCJW-YJIDLVBGSA-N	714.945	3.000	0	1	KGAF	
COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccnc3ccccc13)N(C)[C@@H]2c1ccnc2ccccc12	101495541	UIHCXYXGFGNYNJ-GJVGYNRESA-N	538.604	3.344	0	1	KGAF	
O=C(c1ccc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)N1CCN(c2ccccn2)CC1	150378751	GCWIOKQIEUXJHJ-AHWVRZQESA-N	668.776	3.401	0	1	KGAF	
CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C\C=C/C=C\C=C/C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C	169292655	OLPMWTXTIALTJI-GSSLLHPSSA-N	708.930	3.080	0	1	KGAF	
CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)N=C(C)[C@@H](C(N)=O)[C@H]2c2ccc3c(c2)OCO3)CC1	169715779	ZCLZZPFBBQBBFO-XRKRLSELSA-N	588.705	3.452	0	1	KGAF	
COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCOC(N)=N2)c2cc(C4=CCCOC4)nc(F)c2O3)cn1	205167363	ASDFHCPPQKXJBI-SANMLTNESA-N	518.505	3.160	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)C=CC[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)CCNC2=O)cc1	253850856	GSEOUHKVJXZNML-VXGLNGISSA-N	605.732	3.408	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@H](CO)N(C(=O)Nc2ccc(C(F)(F)F)cc2)C3=N1	254013377	RGVUSFDMJYFPQR-LVARUYSCSA-N	558.513	3.073	0	1	KGAF	
C[C@H]1O[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[C@H](O)[C@H]1O	255248009	NQOMDNMTNVQXRR-TYRDMYGMSA-N	504.664	3.485	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C	255287728	ZSJFAQDKIXULKO-QIWFCVFASA-N	808.871	3.438	0	1	KGAF	
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C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)O)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586909763	MDZPDWHJNRJZCV-PJLWJDDNSA-N	616.733	3.207	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Cl)ncc4[nH]3)cccc12	586937200	RULOXAIJKXNRCO-INIZCTEOSA-N	515.043	3.113	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5nn(CC(=O)O)cc5I)nc4c3)cc2)CC1	587186146	SHYBDPHCOAVUMN-UHFFFAOYSA-N	599.433	3.115	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2coc4c(Br)cc(Br)cc4c2=O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587284774	DUDWVVHDWVSBJG-QSBZEONLSA-N	748.329	3.269	0	1	KGAF	
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C[C@@]1(c2c(Cl)ccc(F)c2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289952	RRFNVJAREJIJSR-NLSFTTHXSA-N	623.413	3.257	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc4cc(C(F)(F)F)ccc4n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291329	ZNCMPMHMIJXJDH-CVIZDBQZSA-N	641.551	3.204	0	1	KGAF	
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C[C@]1(C2(c3ccccc3)CCCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311252	PUZURQKPEPAIOE-ZKMUMBDFSA-N	604.652	3.167	0	1	KGAF	
Cc1cccc(CO[P@@](=O)(NCc2ccccc2)OC[C@H]2O[C@@H](n3cc(F)c(O)nc3=O)C[C@@H]2O)c1	653887496	IVTLNJLXSVQLAS-CBRVWVTRSA-N	519.466	3.176	0	1	KGAF	
N[C@@H](CCCCN1[C@H](CO)CC[C@@H]1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1)C(=O)O	963023240	SIUNHBQMMYEARZ-JQSALGJNSA-N	583.085	3.422	0	1	KGAF	
COc1ccc(-c2c([C@@H]3N[C@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)Cc4ccccc43)cnn2C)cc1	963668875	SSUMESRWKCAVBA-GMQQYTKMSA-N	526.593	3.217	0	1	KGAF	
CCCS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)COc4cccc5c4C(=O)N([C@@H]4CCC(=O)NC4=O)C5=O)cc32)CC1	1857601258	PEUSDEWQOXPYLH-SSEXGKCCSA-N	784.917	3.416	0	1	KGAF	
C[C@@H]1c2[nH][nH]c(=N)c2CN1C1=Nc2c(C(N)=O)cccc2[C@H](NCc2c(F)cccc2C(F)(F)F)N1	1857643284	LOLKBNABSLFTMM-LADRHHBVSA-N	502.476	3.035	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=O)[C@H](OC)[C@H](O[C@@H]2C[C@@H]3C[C@H](OC(=O)CCC)[C@]4(O)C(=O)O[C@@H](C[C@H](O)[C@@H]5C[C@H](C)[C@H](CC=CC=C[C@H](C)C[C@H](C2)O3)O5)[C@H]4O)O[C@H]1C	1857743637	KIWWVCGNBUPTFW-QWLKQWDASA-N	794.932	3.166	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@H]1[C@@H](c2cc[nH]c(=N)c2)C=C[C@H]1C(=O)O	2356311807	HPUHXKSNIOQPNP-TURYHWMBSA-N	780.916	3.070	0	1	KGAF	
COC(=O)C1=C2[C@]3([C@H]4C[C@H]5[C@@H](CC[C@H](C)N53)[C@]2(O)C4)[C@@H]2CC[C@H](OC(C)=O)[C@H](OC)[C@@H]2[C@@H]1C(=O)Oc1ccccc1	2356465231	KUDYWEJATPUNHI-NQIAGHFISA-N	565.663	3.041	0	1	KGAF	
C[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356858594	TVPOLIFUNGGLJS-XXZAGPNYSA-N	505.696	3.440	0	1	KGAF	
CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCc2ccco2)C(=O)N1CCCN1CCCC1=O	199364515	HXHCJDQCVCRPNA-NRFANRHFSA-N	500.640	3.066	0	3	KGAF	
CC(C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	787282	KOMFHMGAHDHMDT-NOZRDPDXSA-N	527.065	3.209	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4356776	KYJPKGLOCSZRFO-RRPNLBNLSA-N	648.823	3.097	0	1	KGAF	
COc1ccc(CN(C)c2nc(OCCCO)nc3c(N(C)Cc4ccc(OC)c(OC)c4)nc(OCCCO)nc23)cc1OC	28457177	GLCBAPORWWKQQY-UHFFFAOYSA-N	638.722	3.249	0	1	KGAF	
Nc1c(C(=O)NC[C@@](O)(CN(CCO)C(=O)c2c(Cl)cccc2Cl)C(F)(F)F)cnn1-c1ccc(F)cc1	44388449	UXDNAIXKDXHQMU-JOCHJYFZSA-N	578.350	3.058	0	1	KGAF	
COc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1	45495180	VDYXCGVNXROZOL-RUZDIDTESA-N	514.626	3.016	0	1	KGAF	
C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC	49756505	NPAPHJSGCRCHBM-UMLFCLJTSA-N	532.593	3.490	0	1	KGAF	in-vivo
O=C(NCc1cccc(Cl)c1)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H](O)[C@H]1O	49853704	AVXGGEFLORGKGC-GKAYAJSDSA-N	655.280	3.285	0	1	KGAF	
CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCN4CCC[C@@H]4C3)cc2c1=O	58582936	HUSBPZVSDQYUSW-HSZRJFAPSA-N	526.081	3.495	0	1	KGAF	
O=C(CN1CCNCC1)Nc1ccc(-c2cccn3c(=O)cc(N4CCOCC4)nc23)c2sc3ccccc3c12	66259668	RSSGDHZODCNBHR-UHFFFAOYSA-N	554.676	3.410	0	1	KGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)Cc1cccs1)CC3	82200919	VBGVZRPVLUZIBO-INIZCTEOSA-N	507.616	3.336	0	1	KGAF	
CSCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82220184	UNNHIOMORKZYHO-XZOQPEGZSA-N	505.681	3.349	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O	95750640	LHLWPEAHDOKXME-BUUPBASBSA-N	643.800	3.313	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@@H]3[C@H](CO)O2)cc1	95900187	SQCXDLWHKVIWRB-DZXBDMBVSA-N	556.612	3.336	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1)C(=O)OC	96914828	HXBRQEFSVXWKMT-XMIFGGIMSA-N	555.672	3.250	0	1	KGAF	
C[C@H](NC(=O)C1=C[C@H]2C=C(OP(=O)(O)O)C=C[C@H]2N1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1	100837636	GXDKFUWJIIWNPR-KANYHAFZSA-N	513.274	3.179	0	1	KGAF	
CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5[C@H]6CC[C@H]5COC6)n4)cc3)cc2)CC1	101366751	VKMJNPLKASJKMJ-SVBPBHIXSA-N	585.713	3.139	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1	104290678	CLFPCHNYWGZFFL-ZCYQVOJMSA-N	501.027	3.203	0	1	KGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	104470341	JFNVAGHTXMYWQH-GFXCOFGSSA-N	540.657	3.435	0	1	KGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@@](O)(COc3cccc(F)c3)C2)CC1	117612254	UELPLEVILPPJKF-UTAZYMRLSA-N	531.654	3.328	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1C(COC(C)=O)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(C)=O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2[C@]1(C)COC(C)=O	141656276	BVBVELMMBLAIFI-NKUQUXSJSA-N	572.651	3.017	0	1	KGAF	
NC(=O)c1nn(-c2ccc(OC[C@H](O)CO)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2	150118516	CUQAECPFVCVGNO-LJQANCHMSA-N	532.984	3.375	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H](O)[C@](CO)(OC(C)=O)[C@@H]2[C@H](NC(=O)c2ccc(Cl)cc2)[C@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	169306387	YQYALPRUYTVJBI-MRFSSKAISA-N	901.403	3.011	0	1	KGAF	
C=CC(=O)OCCNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32	169337466	DXUOOTVZFHEIDX-SWSODSCOSA-N	852.042	3.093	0	1	KGAF	
CC(C)=CC[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)/C(C)=C/C=C/C(C)=C/[C@@](C)(O)C/C=C/C=C/C(=O)O	169622932	LUVNAVZCRYWYPQ-IMZFJYNISA-N	506.636	3.342	0	1	KGAF	
O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H](OCCO)c3ccccc3)s2)s1)[C@@H](OCCO)c1ccccc1	169698075	ZXPKAJJQNXWMLP-PSWAGMNNSA-N	612.734	3.332	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169729315	VMOWTFKEBHEKNC-PWQFJFQVSA-N	842.044	3.066	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@@H]1CCCCOB1O	195351162	ISGLBYFEGXFIEK-GGLXGSTNSA-N	630.523	3.036	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	253930078	WOVSJGHVUPQNQC-DFSZVLPOSA-N	807.931	3.156	0	1	KGAF	
C[C@H]1C[C@@H](C)[C@](O)(CO)O[C@@H]1[C@H]1C[C@H](C)[C@H]([C@]2(C)CC[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@H](C)[C@@H](O)[C@H](C)C(=O)O)O4)O3)O2)O1	255278115	WUMCYULFRTXIOQ-UQNPQXFISA-N	642.827	3.229	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(CC34CC5CC(CC(C5)C3)C4)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1	474606900	IBGLAWRLDMTGBK-TVJQAYOESA-N	814.026	3.258	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7[nH]c(=N)[nH]c(Cl)c-7n6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586911905	MYUBJSZXWKBOGQ-FRSHZYNVSA-N	620.191	3.275	0	1	KGAF	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2c(O)nc(N)nc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O	587257227	BTXRSGVJKIMIRK-HHRRLQASSA-N	810.943	3.316	0	1	KGAF	
CCOc1cc(Cl)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCC	587285186	ORRGYQGSYBYZPZ-RHDLFITASA-N	645.057	3.088	0	1	KGAF	
C[C@@]1(c2cc(Br)c(Cl)cc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288860	JNSLKCFWCVBNDM-OQTUKKHTSA-N	667.864	3.366	0	1	KGAF	
COc1cccc([C@]2(CCC3OCCCO3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1OC	961781079	IOZPKRHSIVPCBM-AZRGUZCDSA-N	631.726	3.182	0	1	KGAF	
CCCc1ccc([C@]2(CC3OCCO3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1	961947725	FDANMEOWGWBRQX-DTKZEWQESA-N	585.701	3.337	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@](C)(Cl)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	1772570872	NARPVIPMZFKDIO-OYKNUOSPSA-N	593.957	3.130	0	1	KGAF	
O=C(COc1ccc(C(=O)Nc2cccc(Br)c2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1	1772630514	AYCQKWDMSAPTFD-UHFFFAOYSA-N	631.265	3.340	0	1	KGAF	
C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2cc(C(F)(F)F)ccc2OCCN[C@@H](C2CC2)C(=O)N1C	1772649821	AWOSXADKXZMNNO-UFKXBGGNSA-N	592.634	3.228	0	1	KGAF	
C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N(C)Cc3ccccc3)c3cc(Br)ccc32)C1	1857582616	AVLGQWHCPAUISH-UHFFFAOYSA-N	509.404	3.189	0	1	KGAF	
CO[C@]1(C)CC[C@@H](OC(C)=O)[C@@H]2[C@@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@H](C)C[C@H](OC(C)=O)[C@]21COC(C)=O	1911580769	BGLJSBFUXVXXFK-BTBFHNICSA-N	566.644	3.066	0	1	KGAF	
CO[C@]12C(=O)N(C)C(=O)[C@@]1(OC)N1c3cc(Cl)ccc3C(=O)[C@]1(OC)c1[nH]c3cc(Cl)ccc3c12	2356341734	VOMZAPFEWUIGRR-SMIHKQSGSA-N	516.337	3.173	0	1	KGAF	
CO[C@@H]1O[C@H](O[C@@H]2CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356562775	CVFNXWVSEJBHMJ-UMDNLKJLSA-N	766.966	3.105	0	1	KGAF	
CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC[C@@H]2C=CCCC(=O)[C@H](C)C[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@@H](OC)[C@@H]3O)[C@H](C)C=CC(=O)O[C@@H]2C)[C@H]1OC	2356629145	RQWDUKIJTQJQTG-NEVBARBPSA-N	670.837	3.356	0	1	KGAF	
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@@H](O)[C@]34O[C@@H](C[C@H](C)[C@H]3[C@@]12C)[C@@H](C(C)(C)OC(C)=O)O4	2356643927	MNFVVTDCAGCQMF-ATNRANBPSA-N	720.897	3.234	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)CC[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCCO)COC[C@@H]6C[C@@]78CCC[C@@H]7NN[C@@]4(C8)[C@@H]65)[C@H](O)[C@H]3O)c2c1O	2356697132	KQAKHTGRGOWWEK-UQAKXCIASA-N	844.955	3.425	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)NC1=O)C(=O)O	2356807361	WHFXVNGDVHVYFT-LPFJBQISSA-N	806.018	3.067	0	1	KGAF	
CN1[C@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccc(OC(F)(F)F)c1	2356871221	XYVJSYSZXWJKMH-XRODADMRSA-N	516.564	3.328	0	1	KGAF	
C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1	66136602	GGQZATUPSKWRKH-KQFVFPCZSA-N	510.606	3.108	0	3	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(OCC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1	27427792	SJMJLEDRVOWIJK-FQEVSTJZSA-N	611.602	3.465	0	1	KGAF	
CC(C)NC[C@H](O)COc1ccc(NC(=O)CNCCCCCCCCNCC(=O)Nc2ccc(OC[C@@H](O)CNC(C)C)cc2)cc1	27847768	RXXIPMJYAYLXDR-ACHIHNKUSA-N	672.912	3.259	0	1	KGAF	
CNS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1	28979595	LYSXNUYBLRZDFY-IYPOZPNPSA-N	553.087	3.067	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(Cc3ccc(F)c(Cl)c3)c1=O)N2	29046449	PTNQQJNGMZZCLE-UHFFFAOYSA-N	610.070	3.451	0	1	KGAF	
CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)[C@@H](c1ccc(F)c(F)c1)N1CCNCC1=O	43018602	JGOSZIHAFPICES-HHHXNRCGSA-N	544.618	3.337	0	1	KGAF	
O=C(CN1C(=O)[C@@H](COC(=O)Nc2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)O[C@@H]1O	44032228	ZOMRMWPDDSFNMK-BKQYKDOASA-N	592.608	3.391	0	1	KGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)(C(C)C)C1	71294411	FUWQOIIUPIVWPW-FOUBCARRSA-N	504.619	3.399	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198120	USZRCUURMNRQJG-NWYALFIFSA-N	517.667	3.097	0	1	KGAF	
O=C(N[C@H]1CCN(Cc2ccccc2)C1)[C@@H]1CN(CCOc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1	84705936	SZCWHOKUMBLXDB-LHGWWSMPSA-N	540.708	3.363	0	1	KGAF	
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(O)c([C@@H](CO)C(=O)c3ccc(O)c(OC)c3)c2)ccc1O	85995733	GOKVVQBVCONTLA-TUNNFDKTSA-N	552.576	3.362	0	1	KGAF	
CCCCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O	95542950	IMYCMDVCSHAEQG-ULLGGASJSA-N	751.929	3.130	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N	95546296	SESZAKWYMGICMQ-KPTLYYJKSA-N	766.985	3.363	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCOCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1	95735235	HDWGWTYDTDHGLT-OUDXUNEISA-N	546.686	3.016	0	1	KGAF	
COc1ccc(-n2nnc(CC[C@H](O)CN3c4ccccc4[S@@](=O)c4ccc(N5CCOCC5)cc43)n2)cc1	96922263	DRFSSGFHAHPDLK-NXTAUOLQSA-N	546.653	3.119	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@H]([C@H]1CC=CCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104358675	ZULAIEOXVLUMEX-BBVXACFBSA-N	567.086	3.225	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC	150531475	HLLCEKGMCSFZNU-JDODLCSSSA-N	966.102	3.086	0	1	KGAF	
Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(C3CN(C4COC4)C3)cn2)c1=O	205530827	PJFOJTLHFUGPAS-UHFFFAOYSA-N	621.742	3.463	0	1	KGAF	
CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C(=O)N4CCS(=O)(=O)CC4)s3)nc21	220550924	OCNGSWFQNRKLOR-UHFFFAOYSA-N	596.739	3.089	0	1	KGAF	
Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(Cc5ccccc5)CC4)cc3)ccc21	221277902	NVGMXWFRIVNKBX-UHFFFAOYSA-N	521.595	3.142	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@H](C)O[C@H](O[C@@H]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O	255200798	BRAQGYOYQRQKSH-CLIZTANYSA-N	794.932	3.004	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O[C@@H](OCC(=O)O)[C@H](O)C(=O)O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	257394705	CGACRJSIKAAWCW-UCPYRHQASA-N	810.931	3.020	0	1	KGAF	endogenous,in-man
COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	299885860	WEKBKUUVHZUQMW-NXCFDTQHSA-N	543.705	3.330	0	1	KGAF	
CCCS(=O)(=O)N1CCC(c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)CC1	586953576	UZPJFZUNMVQPEP-UHFFFAOYSA-N	549.636	3.405	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(Br)c(O)c2[nH]1	587040875	UFNNPZHWSSGDHI-MBGYTDRXSA-N	539.500	3.043	0	1	KGAF	
O=S(=O)(c1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2c1)N1CCOCC1	587179136	QSNCQKXMDMIGQD-UHFFFAOYSA-N	595.200	3.460	0	1	KGAF	
COC(=O)[C@H](C[C@@]1(c2ccc(OC)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)c1ccc(OC)cc1	587307235	LUNPUQBUBNBGGR-IXXRFDEQSA-N	744.746	3.156	0	1	KGAF	
Cc1ccc(-c2csc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)n2)c(C)c1	587319642	MQZWVICAKQYGGS-PMZIPTTOSA-N	633.675	3.378	0	1	KGAF	
CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587372558	FKDFRIZLIFJPEX-CWDLOFLHSA-N	511.527	3.352	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587761093	OIGGMKMOECRKPO-PJWWGAQCSA-N	533.394	3.195	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2ccnc(Br)c2)cc1	587940835	PVDONIKPQWWGTP-KYOCIYJJSA-N	743.468	3.053	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@]14O[C@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@@H]4C	685935488	XHJIRIRXDDQJLC-KVUSHEJESA-N	851.855	3.042	0	1	KGAF	biogenic,in-vitro
Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1[C@H]1c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962970263	OBTZXNPMDBVCBH-HBKQNCDFSA-N	651.116	3.087	0	1	KGAF	
CN1c2ccccc2[C@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)[C@H](C(=O)Nc2ccc(F)cc2)S1(=O)=O	962978025	QEDQDWOYUCHCFS-WSUBETFTSA-N	565.957	3.387	0	1	KGAF	
COc1ccc([C@]2(C)NC(=O)N(C[C@H](O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1	1857538185	LEFQLABYYVJLDZ-NEEKEDPPSA-N	528.653	3.230	0	1	KGAF	
COc1ccccc1OC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1	1857755766	ONTVHQCNANDOIU-INIZCTEOSA-N	556.465	3.070	0	1	KGAF	
N[C@H](CCC(=O)N[C@H](CS[C@@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C[C@H]1C(=O)OC2=C13)C(=O)N[C@H](O)C(=O)O)C(=O)O	2356297527	VQWMGESNTDRWLJ-YVLADHJCSA-N	722.861	3.130	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](O)[C@]2(C)C(=O)[C@H](OC(C)=O)C2=C(C)[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@]1(O)C2(C)C	2356352677	YJXDCLDHHJRTGV-BJYMYJIWSA-N	831.912	3.388	0	1	KGAF	
CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5Cc5cnc[nH]5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]21C	2356359347	JFFAXGHBBKDHRF-GTZWYVOXSA-N	842.084	3.335	0	1	KGAF	
CC=C(C)C(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O[C@@H]5C[C@H](OC)[C@@H](O[C@@H]6C[C@H](OC)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]7O)[C@H](C)O6)[C@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C	2356492030	VBYFDUFVCIIFCC-RMOOJXBWSA-N	955.145	3.287	0	1	KGAF	
CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]3OC(=O)C=Cc3ccc(O)cc3)c2o1	2356608962	KRKRWTYDEOYAPD-NJNKXAPRSA-N	686.666	3.393	0	1	KGAF	
Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)C4CCOCC4)[C@@H](O)[C@H]3O)cc(C(=O)O)cc2c1O	2356616605	YZMGXBWLTNNXOW-DCFCMHIUSA-N	668.736	3.465	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCN1CCCC1=O	2356763875	WHNOIRJAVYEUNO-MDERBLSRSA-N	608.736	3.428	0	1	KGAF	
COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	61921760	VHCWNMHMOJODGV-MDOVXXIYSA-N	521.412	3.237	0	3	KGAF	
CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C	72137840	MQIXBLMTVOBSSB-VNOSDSGASA-N	548.688	3.074	0	3	KGAF	
COc1ccccc1CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4381147	GRPRCRWHOCAWHM-IZZNHLLZSA-N	531.609	3.424	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)NCCc3c[nH]c4ccccc34)C(C)C)CC2)cc1	16031543	BAHZITRLRJAPJB-AREMUKBSSA-N	524.687	3.377	0	1	KGAF	biogenic
CCCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N[C@@H](c2ccc(OC)cc2)[C@H](C(=O)OCCC)S1(=O)=O	17210161	BAQKNEIUYUJSDG-NEWJYFPISA-N	519.616	3.148	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1	28523396	IARGQFSHIKWWJL-FGUUHEIUSA-N	603.167	3.407	0	1	KGAF	
O=C(NCCc1ccccc1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O	28564342	BOEBMRISJMXCOE-CMCWBKRRSA-N	650.930	3.391	0	1	KGAF	
CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)c2cccs2)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21	29125299	PEYNWHFYAKEJEI-BVSXUCPYSA-N	561.624	3.180	0	1	KGAF	
CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)O1	44304971	YFHLNOQFQDNCPQ-RFRCVXMGSA-N	606.764	3.336	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCC4)cc13)N(C)S(=O)(=O)CC2	49745311	MJBDTMXFUAIFHT-AHKZPQOWSA-N	538.714	3.218	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)Nc1nc(NCc2ccccc2)nc(N[C@@H](Cc2ccc(O)cc2)C(=O)O)n1	72107334	QUSDXFBLDGERQV-GOTSBHOMSA-N	544.568	3.111	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1	82197768	CHYUFMXCNGPGQU-TWFMJERGSA-N	510.631	3.356	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC)OCC	82209494	XPEUQJYNKGSYBI-GBAJDQEWSA-N	504.605	3.342	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)CO)OCC	82213355	BSCQOWNKYSOXPD-VLCRHTCISA-N	512.584	3.233	0	1	KGAF	
CCCCNS(=O)(=O)c1cccc(NC(=O)C(F)(F)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)c1	95614707	HIUQSFGYYWNUPS-KCHLEUMXSA-N	779.860	3.385	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C	95680630	QRICJNQKSXKMBF-TWOQFEAHSA-N	564.652	3.453	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@H]1CN(C)CC1CCCCC1	95832869	AZOGVJPARJJFPC-IRYADYCUSA-N	558.764	3.009	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95836831	WKYLJDRGUWGTNZ-WOVHNISZSA-N	587.720	3.028	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95859313	QIAXFYSMNZCFQH-GTNJKRJXSA-N	554.688	3.048	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95860740	FRMOMYIPMMJEFV-YDIMBITNSA-N	623.775	3.098	0	1	KGAF	
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N2CCN(C(=O)OCc3cncs3)CC2)C(C)C)cs1	103270816	PUCUZOUCEHETGM-IBGZPJMESA-N	522.697	3.370	0	1	KGAF	
CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C2)cc1	104589147	RVSRYBAUMMLXLE-QKDODKLFSA-N	551.684	3.380	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3ccc(Br)cc3)nc(NC[C@H](C)O)c2cc1OC	105111192	QDTATJLNNFWRKL-HNNXBMFYSA-N	532.439	3.411	0	1	KGAF	
C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCN(C)CC2)cc2c(=O)cc(N3CCOCC3)oc12	116737143	FIMLQIXDBRNNBT-QGZVFWFLSA-N	512.557	3.469	0	1	KGAF	
COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(-n3cc(COCCOCCF)nn3)ccc1OC)CC2	169344548	XRWDLZLYEUIDBH-UHFFFAOYSA-N	585.677	3.364	0	1	KGAF	
COc1c(O)cc2c(O)c1/C=C(\C)C[C@H](OC)[C@H](OC(=O)CN)[C@@H](C)/C=C(/C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2	169720630	OCYBJQUYKIATLP-ODIIHJMSSA-N	617.696	3.301	0	1	KGAF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCNC(=O)COc4ccc(/C=C/c5ccc6n5[B-](F)(F)[N+]5=C(c7cccs7)C=CC5=C6)cc4)ncnc32)[C@H](O)[C@@H]1O	205857088	YJBAYXSDBZXYFO-HDNARQLNSA-N	797.654	3.261	0	1	KGAF	
CC(C)(Oc1ccc(C[C@@H](NC(=O)Cc2ccc(OC(=O)c3ccc(N=C(N)N)cc3)cc2Cl)C(=O)O)cc1)C(=O)O	217946465	QTHYYFNVNGQYDW-HSZRJFAPSA-N	597.024	3.061	0	1	KGAF	
CCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(C)c1)[C@H](CC(=O)O)c1ccc2c(c1)CCO2	225133936	MDSDEOQSALBWQY-XMMPIXPASA-N	521.614	3.297	0	1	KGAF	
O=C1N[C@@H](Cc2ccccc2F)C(=O)N2[C@H]1C[C@@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6F)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21	238772814	NSSWCARGHFSRIQ-SXRKUWKVSA-N	700.746	3.328	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)[C@]45C[C@H]6C[C@@H](O)C[C@@H](C4)N65)cn3)nc2n1C1CCCC1	261123570	JXCBYPLGNXTQRX-MVPUJXTQSA-N	515.618	3.310	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	299873801	AIYFEAXNAUEIOQ-CYSDGLOUSA-N	505.571	3.179	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1OC	299876695	GCXNLTMXIJVIOK-WEYGHZABSA-N	516.392	3.343	0	1	KGAF	
C=CC(=O)Nc1cccc(CN=c2[nH]c(=Nc3ccc(N4CCN(C)CC4)cc3OC)[nH]c3[nH]ccc23)c1	473109493	SGUCMEZSHNACAP-UHFFFAOYSA-N	512.618	3.042	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cccc(Cl)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128642	OFEQTDQVDVYPLW-DZUOILHNSA-N	872.258	3.359	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CNC(=O)CNC(=O)OCc5ccccc5)[nH]c4c3)cc2)CC1	587227376	LQKPJXWFEVDGDM-UHFFFAOYSA-N	569.666	3.105	0	1	KGAF	
C[C@H](CC(=O)O)C[C@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281192	AJPWWIJYWPVKOE-BQTNONRASA-N	701.519	3.055	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(O)cc2)[C@H]1[C@H](CCc1cccc(C(F)(F)F)c1F)O3	587291885	TYWBLNANVDDFDM-VXEDSSFYSA-N	636.547	3.055	0	1	KGAF	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	587585968	ADFMHIKLBPSQST-NVQXNPDNSA-N	542.548	3.382	0	1	KGAF	
Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(C[C@]3(C)c4ncccc4C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc(=O)c12	962407785	VJDOXALXFLJMEU-UOXAXXBUSA-N	764.784	3.435	0	1	KGAF	
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(Nc2ccc(N3CCN(CCO)CC3)cc2OC(F)F)n1	1772617202	YJSMWTLWMTWKPT-UHFFFAOYSA-N	630.672	3.496	0	1	KGAF	
CC(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O	1772626923	UFQZFOHNFPPYPN-NVARBENGSA-N	944.195	3.043	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@H]2OCCN[C@H]2c2ccc(Cl)c(Cl)c2)cc1F	1857645840	HZXKYOMFVBZNGK-DLBZAZTESA-N	523.370	3.412	0	1	KGAF	
COc1cc(C2(CO)CCCC2)c2c(c1OC)O[C@@H]1c3c(cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3-c3ccccc3)OC[C@H]21	2356380524	IZQJINNLBRLCIJ-QKHMDTGUSA-N	650.677	3.056	0	1	KGAF	
CC=C(C)C(=O)O[C@H](C)[C@](C)(O)C(=O)O[C@H](C)[C@H](OC(=O)[C@](C)(O)[C@@H](C)OC(=O)C(C)=CC)c1cc(OC)c2c(c1)OCO2	2356394463	AENRKCLQOOLIEF-XHLYOUDCSA-N	622.664	3.238	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C[C@H](C)[C@@]13OC(C)(C)[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@@H]3O	2356485238	YBVKMVCZNISULF-RTFRBHRMSA-N	652.693	3.429	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(C)[C@H](C(C)=O)CC[C@@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@@H]1O	2356686191	WSKNJFAAXOLTQT-AACXMHHESA-N	899.081	3.369	0	1	KGAF	
CC(C)[C@@H]1CCC2=C(C(=O)OC2)[C@@H]1C=C(CO)C(=O)OC[C@]1(O)CC[C@H](C(C)C)[C@H](C=C(CO)C(=O)OC[C@]2(O)CC[C@H](C(C)C)[C@@H]3C=C(C(=O)O)COC(=O)[C@H]32)[C@H]1C(=O)O	2356744091	BSUKTQJHXQIJRW-IYLMSKOCSA-N	858.975	3.157	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	66139361	ZHPBAFDTCKOJCY-WZOHSFFVSA-N	571.721	3.470	0	3	KGAF	
CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1	787002	GNMZOQXSUJEYJR-NSOVKSMOSA-N	528.653	3.318	0	1	KGAF	
O=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCCO	14907383	DDHHIIFVUPKDPX-GKQHHHCTSA-N	512.691	3.384	0	1	KGAF	
Cc1cccc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)c1	26277743	LWTOWQIZIKMJKD-VWLOTQADSA-N	556.663	3.496	0	1	KGAF	
CCCCO[C@@H]1O[C@@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCC	29564845	IAWQYZKYGRNTRW-BFMNVYEWSA-N	718.834	3.387	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1	36216257	RTMKKGXDPBYWCA-OIFRRMEBSA-N	571.722	3.085	0	1	KGAF	in-vivo
O=C(NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O)OCc1ccccc1	38258008	ZPZHRZMDQWTUOB-ZEQRLZLVSA-N	524.618	3.163	0	1	KGAF	
CCC[C@@](C)(COC)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C1(C)CCCCC1	42834787	VKCUQCNBORXPQU-GTHZOAIQSA-N	617.832	3.042	0	1	KGAF	
C[C@H]1CC[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)N(C)C1	49898268	GRPUWGWLJURVLD-BFSGSYDSSA-N	591.830	3.376	0	1	KGAF	
COC(=O)[C@H](NC(=O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(C)C2=O)c2ccccc21)C(C)C	64521245	RCDPOUYKSYIPEE-AREMUKBSSA-N	512.566	3.346	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)Cc3ccccc3OC)C2)c1	82213800	UIXZMPAEELXEDF-ITHJLQSDSA-N	532.637	3.152	0	1	KGAF	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](CCSC)C(=O)OCc2ccccc2)N[C@@H](CCSC)C(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O	95579976	RURAUXQAZMOVLD-ZWGUGPNKSA-N	833.927	3.461	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C	95680370	SLKHAHRDIVMNHL-MPCDZSKCSA-N	508.619	3.005	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95754192	VJLRAPUULLUHLH-BXOOBUKZSA-N	633.764	3.405	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95820457	DCIKUPGCQMUSCO-QZTZHPFYSA-N	555.632	3.329	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCc4ccccc4F)O[C@H](CO)[C@@H]2O3)c1	95901832	UQAGOAYYXRCKNS-SJPQFPLUSA-N	556.612	3.336	0	1	KGAF	
NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)Cn1cccn1	96905641	NJFGDINHYKXYPM-CQSZACIVSA-N	528.297	3.438	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)C(N)=O)C3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC	105132755	YYALICRPVPBTNB-QFIPXVFZSA-N	554.651	3.461	0	1	KGAF	
Cc1c(N2CCN(Cc3ccncn3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F	116976692	WWMJBHUXEDEPES-SANMLTNESA-N	597.617	3.337	0	1	KGAF	
Cc1ccccc1N1CCN(c2ccc(C(=O)N[C@@H]3CCC[C@@H](O)[C@H]3O)cc2NC(=O)c2coc(C3CC3)n2)CC1	144455768	SJZBSXDFXPRCNE-OFEZKSIWSA-N	559.667	3.443	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)OC[C@@H](O)CO)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169292271	HSUDWURBWSUCOB-XHWVAMEKSA-N	972.006	3.250	0	1	KGAF	investigational
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169320170	ZEIRAGBDQDJMBJ-ZLIKVXIUSA-N	874.097	3.478	0	1	KGAF	
O=c1[nH]cc(O)n1Cc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1	169729141	VPGJZSQALIUTRT-MHZLTWQESA-N	527.662	3.351	0	1	KGAF	
COCCOC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@H](C)N	196235641	BJSKBZUMYQBSOQ-AGLCJZAPSA-N	597.831	3.237	0	1	KGAF	in-vitro
C[C@@H]1CC(CN2CC[C@H](CNC(=O)c3ccc4ccccc4c3)N[C@H](CCCN=C(N)N)C2=O)C[C@@H](C)C1	216527827	VCQJMRSDQYAODK-YXVKNGOVSA-N	520.722	3.255	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H]2[C@H](C)[C@@H]([C@@H]3C=C(C)C(=O)O3)O[C@@]23CC[C@]2(O)C[C@]45OC(=O)C[C@H]4OC(C)(C)[C@@H]5CC[C@H]2[C@@]13C	255245231	NIEWGKGQPUZIJM-HGUUGXNZSA-N	558.668	3.394	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O[C@H]5C[C@H](OC)[C@H](O[C@H]6C[C@@H](OC)[C@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](OC)[C@H]7O)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C	255264345	SEURIFABLRPTLY-XJOVDEOOSA-N	959.177	3.446	0	1	KGAF	
COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(C[C@@H]2COc3ccccc3O2)[C@H]4C(=O)NC2CCCCC2)c1	299807668	NBJXNCDEKOQBAB-HGFARASZSA-N	573.646	3.073	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c(Cl)ncnc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906465	DKIDDUNSWODHAD-CTQHIIAQSA-N	573.090	3.404	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(F)cc2)(c2coc4ccc(O)cc24)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292910	DVZVWQHFVQWDTF-SCZJZVEPSA-N	672.614	3.431	0	1	KGAF	
CC(C)(C)OC(=O)N1CCCc2cccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c21	587301878	LAGYTVAIDKZSMB-GTWXUQJJSA-N	677.703	3.325	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccccc4)cc2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587315674	GPZVARWIISTUJP-HJSWHDQHSA-N	614.603	3.010	0	1	KGAF	
COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@@H]5[C@]6(CC(=O)c7cc(C)cc(N)c7O6)[C@@H]3[C@@]1(Cl)[C@]5(Cl)[C@]42Cl	587380436	FEWXVQZATMPNSD-OAEBILFGSA-N	519.208	3.283	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)N[C@@H](C)Cc2cc(Br)c(F)cc21)C(C)C	587720706	UGHHZCVRAGGDSM-RJUMZAIPSA-N	824.717	3.229	0	1	KGAF	
CCc1c(CNC(=O)c2ccc(N)nc2)c(CC)c(CNC(=O)c2ccc(N)nc2)c(CC)c1CNC(=O)c1ccc(N)nc1	653767653	TWORARCEVRCFKT-UHFFFAOYSA-N	609.735	3.095	0	1	KGAF	
CN(C)C(=O)c1ccc2c(c1)[C@H](c1cc(I)c(O)c(Br)n1)NCC2	962929712	WEJDDLPTPAKKRI-CQSZACIVSA-N	502.150	3.091	0	1	KGAF	
CCn1nc(C)c(C(=O)C[C@]2(C(=O)OC)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1C	963167199	DQVSIDRPJHPQHT-IERDGZPVSA-N	501.889	3.432	0	1	KGAF	
COc1cccc([C@@]2(c3cccnc3)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1	963670213	YLGAHOOTKPFFIC-WAKHXKBOSA-N	523.589	3.496	0	1	KGAF	
CN(C)C(=O)c1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)[C@@H]2C(=O)Nc1ccc(C(=O)O)cc1	1772600027	GFVYGBMJWOJIDR-MJZVOSTQSA-N	600.035	3.494	0	1	KGAF	
O=S(=O)(NCCCN1CCN(CCCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc(Cl)cc1	1772627819	LJXDUIBVXQYNQX-UHFFFAOYSA-N	583.098	3.013	0	1	KGAF	
CC(=O)OC[C@@H](CO)COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1	1857597774	VWLNFKJCAYYRJK-IEBWSBKVSA-N	579.071	3.120	0	1	KGAF	
NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1	1911576829	QOJBMAYEUGMTTA-UHFFFAOYSA-N	518.706	3.376	0	1	KGAF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC[C@@H]3C(=O)N(c4ccc(C)c(C)c4)[C@@H]3c3ccccc3)[C@H]2SC1	1911576972	MKTCQGXICZEAHO-NNGOBPNTSA-N	577.659	3.089	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c([C@H](c3cc[nH]c(=N)c3)[C@@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCc1ccc(=N)[nH]c1	2356292960	BJWYTDMOCCZKIM-LWRNLHHJSA-N	738.794	3.396	0	1	KGAF	
CC(=O)O[C@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	2356471535	QYJNHCJKVKCJTN-JTCGUCIKSA-N	706.870	3.203	0	1	KGAF	
CCCC[C@H](C[C@@H](O)CCCCCCCCCCC(=O)c1c(O)cc(O)cc1O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356608679	SOXCKQVMWFZPNW-MNXHSTDHSA-N	586.719	3.013	0	1	KGAF	
CCCC[C@H](CCCO)[C@@H](C[C@@H](OC(=O)CNC)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O	2356636450	IVULXKQCUWIZQZ-DFZDUAMZSA-N	536.710	3.345	0	1	KGAF	
CC[C@H](C)[C@H](OC(=O)C=Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC	2356787441	BLBGDRJUWRFEDQ-UAFJHLHSSA-N	887.088	3.376	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@@H](C2=C(CC(=O)N3CC(CNC)C3)CNC(N)=C2)[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356820766	FOBDHDCMGKEYMY-ALZHEUPOSA-N	658.796	3.004	0	1	KGAF	
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccc(C(F)(F)F)cc1)NS(C)(=O)=O	26018415	FGQNCFQKCUNIIC-HZFUHODCSA-N	697.798	3.256	0	1	KGAF	
CC(=O)N[C@@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N1[C@@H](C(=O)N(C)Cc2ccccc2)C[C@H]2CCCC[C@H]21)[C@H](C)O	27703847	UKLJHVZDGRSRNQ-RTLNKFDPSA-N	643.785	3.033	0	1	KGAF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2ccc(-c3ccccc3)cc2C1=O)C(=O)O	27741315	IPBUPOIKMNEPGS-ULNSLHSMSA-N	598.700	3.271	0	1	KGAF	
CC(C)NC[C@H](O)COc1ccc(NC(=O)CNCCCCCCCCNCC(=O)Nc2ccc(OC[C@H](O)CNC(C)C)cc2)cc1	27847762	RXXIPMJYAYLXDR-MEKGRNQZSA-N	672.912	3.259	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCCc2ccc(C3=NCCN3)cc2)cc1	40973133	ROUDJZMKYQIIJM-HHHXNRCGSA-N	516.667	3.382	0	1	KGAF	
CCN(CCCc1ccc(F)cc1)C[C@@H]1OC(=O)N(C)C[C@]1(C)NC(=O)Nc1cccc(-c2nnnn2C)c1	44387151	JPDQWWXKNYFGDS-HOFKKMOUSA-N	538.628	3.302	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CC(=O)N(CC)CC)CC3)cc(-c3ccccc3)n2)CC1	49767270	FQXPKQZNONWCSH-PMERELPUSA-N	707.873	3.173	0	1	KGAF	
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1	49833540	ZMTFJTVZFBGJHP-KAWOEGEVSA-N	752.954	3.393	0	1	KGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CN2	49898289	XMLLJGHZPHTUKK-ZOODYHDESA-N	575.787	3.111	0	1	KGAF	
CCS(=O)(=O)N1CCC([C@H](CCN2C[C@H]3CN(C(=O)c4c(C)ncnc4C)C[C@H]3C2)c2ccccc2)CC1	64513356	QKGLJRWKELQVMG-KWXIBIRDSA-N	539.746	3.333	0	1	KGAF	
Cc1cc(C(C)(C)c2cc(C)c(OC[C@H](O)CN3CCOCC3)c(C)c2)cc(C)c1OC[C@H](O)CN1CCOCC1	64527899	BRCPXQMZHKUAFX-LOYHVIPDSA-N	570.771	3.390	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C	82236432	RLVKIMFJWVLHBI-NGXZDTIWSA-N	526.703	3.217	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)/C(=C\NC1CCC1)C(=O)N2	84672243	NWJZGVZGXDUNFN-XUHCQQGNSA-N	668.813	3.228	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)c4ccncc4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95834854	IGIPABHUNJZEMU-IPVFLDMMSA-N	566.680	3.183	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95852739	QUHWMHIEAURXFS-XJGOYTCSSA-N	601.747	3.337	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95856466	BTLFULALILTTIG-QSAFDGGLSA-N	509.603	3.116	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21	95892656	OJLJDVMGKDSXAU-NZJKTDFXSA-N	548.665	3.454	0	1	KGAF	
Cc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1	101469142	ANPZZLAVOITWAV-TZBSWOFLSA-N	504.553	3.160	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1)C(=O)c1ccccc1	104503898	HZJCZFPMCGIHJS-NLDZOOGBSA-N	543.664	3.227	0	1	KGAF	
CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cnccn3)C2)cc1	104584775	VRSLGPMRZXMJBA-RNXOBYDBSA-N	502.615	3.424	0	1	KGAF	
CN1CCN(CCCNC(=O)CN(C)C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1	104950254	BSASDVLNLTUONJ-UHFFFAOYSA-N	535.489	3.205	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4ccc5[nH]nnc5c4)CC3)nc(NCCCOC(C)C)c2cc1OC	105116263	JLGGLTACTVGGTN-UHFFFAOYSA-N	534.621	3.108	0	1	KGAF	
COc1ccccc1C(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1	105228120	AKMXIICCGHVDMI-HXUWFJFHSA-N	541.608	3.306	0	1	KGAF	
O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(c3ncnc4c3sc3ncccc34)CC2)cc1	118795774	RGYOJSWPGOIDEA-UHFFFAOYSA-N	563.694	3.349	0	1	KGAF	
COC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1	150536711	YJMMQRORYCUFDF-AYXCPNKJSA-N	870.961	3.039	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C(C)=C2[C@@H]([C@@H]1OC(=O)CCCCC)[C@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O	169302866	LXWLOFYIORKNSA-BOANHGJCSA-N	622.708	3.148	0	1	KGAF	
CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C	257550296	TZCNBGOTFQYFAL-XLOKOWBMSA-N	736.984	3.449	0	1	KGAF	endogenous,in-man
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O[C@@H]7O[C@@H](CO)[C@@H](OC(=O)Nc8ccccc8F)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2	299847986	AJRSORANQDQAMF-FATZHWMFSA-N	892.024	3.017	0	1	KGAF	
N#CCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	299879232	KJYBSGOQRSKZMU-SDHSZQHLSA-N	510.635	3.384	0	1	KGAF	
CC(C)CN1CCN[C@H]([C@H](O)[C@@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C1	473233233	NJFKSQQOYRYGKP-JORJBILDSA-N	649.858	3.205	0	1	KGAF	
O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(O)nc(O)nc2[nH]1)OCC1c2ccccc2-c2ccccc21	586952435	KNMZKUTZHGQLOQ-QFIPXVFZSA-N	572.603	3.322	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1	587219954	BPMZYGMCIITVFB-YPCHGGDPSA-N	649.646	3.466	0	1	KGAF	
Cc1cc2c(cc1C)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)[C@@H](c1ccc(N3CCCC3)c(O)c1)O2	587302381	NNHFUJBNTNSAQL-MYNVSZJWSA-N	767.784	3.417	0	1	KGAF	
COc1cccc([C@H]2CCCC[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c1	587305179	CVKDCFHTCVTHIO-WTWZUZCBSA-N	620.651	3.001	0	1	KGAF	
CN1[C@H](C(=O)Nc2ccccn2)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2sccc2S1(=O)=O	587615899	ZUWLBETVVBXZOI-CLLDFNAGSA-N	549.586	3.347	0	1	KGAF	
C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1	653808120	OVNKLMCQUZUWMO-ONSVQCJVSA-N	571.611	3.442	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1cccc(Oc2cncc(C)n2)c1	962047273	UAQCNQFAJALPKW-XEVVZDEMSA-N	565.630	3.358	0	1	KGAF	
CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)[C@@]43N[C@@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)[C@@H]1C2(C)C	962647890	YWBBMJPQYFDXTD-TUWAZNJWSA-N	621.649	3.354	0	1	KGAF	
N=C(NC(=N)N1CCN(C(=N)NC(=N)Nc2cccc(Br)c2)CC1)Nc1cccc(Br)c1	1772624634	ZLRYRMQYXBEZIT-UHFFFAOYSA-N	564.290	3.271	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H]1[C@H](C(=O)O)C=C[C@H]1c1cc[nH]c(=N)c1	2356313564	JSLCSRSBHPTWFQ-ZDVRMQCNSA-N	723.820	3.092	0	1	KGAF	
CC1(C)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@@]5(CO)CC[C@]4(CO)[C@]3(C)CC[C@@H]12	2356374817	HFHHGAGIYCPWEJ-GPOMCOMGSA-N	650.850	3.003	0	1	KGAF	
COC(=O)[C@](C)(O)[C@](O)(C[C@@H](C)CCCC(C)=CCCC(C)=CCCC1=CCN(CC(=O)O)C1=O)C(=O)OC	2356466668	PBGOFPAIXNMCGP-ZRKWFTTGSA-N	551.677	3.317	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](O)C[C@@H](O[C@@H]4[C@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@@H]6C[C@@H](OC(C)=O)[C@]6(C)[C@@](O)(C(C)=O)CC[C@@]76O)C5)C[C@@H]4OC)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@@H]1O	2356508966	WQHNOBHMWYBRHE-GDNCQWRASA-N	955.145	3.119	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)[C@@H]4CCOCC45CCCC5)[C@H](O)[C@H]3O)c2c1O	2356510726	JIBBJONESPBTGE-QBNDNULRSA-N	632.703	3.022	0	1	KGAF	
CC(C)[C@@H](C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)COS(=O)(=O)O	2356532154	HEDBGULTWDCYDV-YPTPHSGISA-N	544.751	3.347	0	1	KGAF	
CC1=C2C3=CC[C@@H]4[C@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C	2356560117	OFWIRPXDLBDEFC-CFSUKIOYSA-N	632.835	3.383	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](C)CC)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356639706	AOJOFALXLFIDNA-JAUZQIILSA-N	597.801	3.174	0	1	KGAF	
CC=C(C)C(=O)OC[C@]1(C)[C@@H]2C[C@H](C)[C@@]34C=C(C)[C@H](OC(=O)C(C)=CC)[C@]3(O)[C@H](O)C(COC(C)=O)=C[C@@H](C4=O)[C@@H]21	2356664924	NNUPVFIXTQOMDD-ZLWYSVHKSA-N	570.679	3.393	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](Oc2ccc3c4c([nH]c3c2)[C@]2(C)[C@H](CC[C@H]3C(C)(C)C(=O)CC[C@@]32C)C4)O[C@@H]1CO	2356669521	FUXXSLGUPZHAHG-VXAIRQSASA-N	527.658	3.236	0	1	KGAF	
C[C@@H](C=CCC=CCC=CCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)OP(=O)(O)O	2356712112	QKKCTDWZCAKFGT-PMACEKPBSA-N	502.545	3.499	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)[C@H](CCO)Oc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O	2356821744	GEHCZTGAAJGTSA-MACORMEFSA-N	671.832	3.155	0	1	KGAF	
C[C@@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356822260	FTOTVNJFGHCOCZ-HPASESSESA-N	536.754	3.063	0	1	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21	758333	RUSQOUPDTQFWOV-ZBLYBZFDSA-N	565.715	3.421	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C)C(=O)N2	777504	NIXKVWLXFXGEHH-RCRUUEGKSA-N	586.689	3.136	0	1	KGAF	
CC(C)C[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F	26580345	INVIVUKJKRSCNF-SFTDATJTSA-N	605.541	3.473	0	1	KGAF	
CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@](C)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCCC(C)C)C(C)C)C(C)C	27633667	BZWMWBUXAIKSBR-FCNOWHHLSA-N	641.895	3.263	0	1	KGAF	
COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)CC(=O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1OC	28958005	AFMJYZZCXPWXQR-FGZHOGPDSA-N	528.627	3.288	0	1	KGAF	
CCOC(=O)C1=C(C)N(CCCC(=O)N[C@H](CC(=O)NCCC(=O)O)C(C)C)C(=O)N[C@@H]1c1ccc(Br)cc1	29127630	JNQIJZJQILODPW-CJFMBICVSA-N	609.518	3.255	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C	33831221	ULQXKOIGVXLOOC-LYEKYFJLSA-N	500.684	3.183	0	1	KGAF	biogenic,in-man
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O	43194715	KLPXSYJOJCQFSY-UHFFFAOYSA-N	536.657	3.003	0	1	KGAF	in-vitro
CCCCC[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)c1ccccc1	49877590	FTJJUOYUUFABMY-WCWKAPRESA-N	554.596	3.358	0	1	KGAF	
CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C2CC2)c2ccccc2)C(C)(C)C)CSC1(C)C	49888933	MDDJIKIYQOCBRC-DYFQPDDQSA-N	707.938	3.326	0	1	KGAF	
COc1c(C)c2c(c(O)c1CCO[P@](=O)(O)CC[P@@](=O)(O)OCCc1c(O)c3c(c(C)c1OC)COC3=O)C(=O)OC2	66074877	BBPLNQAANIXLAW-UHFFFAOYSA-N	630.476	3.262	0	1	KGAF	
CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)NOCCO)c2C1	73224183	MDRXVIUFICVQAF-UHFFFAOYSA-N	533.363	3.201	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)CCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1	95606640	UTTMIGDMZIRTMX-SEXBWERRSA-N	767.880	3.430	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95848731	NEJFTABTHXHYFG-KHCICDEESA-N	593.749	3.090	0	1	KGAF	
CC(C)=CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	95910087	LRONDGZWCVNLRJ-DEFQTHRISA-N	578.787	3.073	0	1	KGAF	
CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)c(N)c4)OC3=O)cc2)CC1	96271550	WFZLHUOIYYTIIJ-FQEVSTJZSA-N	500.983	3.457	0	1	KGAF	
Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@H]3CCC[C@H]32)ccc1F	96901362	BNEUYRHJGBBXMZ-QFBILLFUSA-N	548.618	3.042	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)NCc1c[nH]c2ccccc12)C(C)(C)C	96910336	NBGBDBYLJZYVJF-JBEHBBEPSA-N	517.674	3.308	0	1	KGAF	
CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104367523	QCUCAULYQPGCMG-KAYWLYCHSA-N	614.143	3.283	0	1	KGAF	
O=C(NCCCC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N[C@H]1CCCCNC1=O)OCc1ccccc1	104963854	QUZKOMXVHFFXPO-SFTDATJTSA-N	567.668	3.383	0	1	KGAF	
NCCOCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1	114565720	ZVWLZBKDMMRTNF-MHZLTWQESA-N	518.614	3.197	0	1	KGAF	
O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCN(c6ccccc6)CC5)cc4)cccc3C2=O)C(=O)N1	118437690	JPKXBLGZLCXVCV-MHZLTWQESA-N	524.621	3.349	0	1	KGAF	
COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C(=O)[C@@H]6CCCO6)CC5)cc4c3)n2)c1	144182797	VYGKCZWTKVCNLF-VWLOTQADSA-N	527.585	3.236	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]([C@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	169372187	KEEQQEKLEZRLDS-FHKWHVGFSA-N	514.615	3.343	0	1	KGAF	
CC[C@H]1C=CC(=O)O[C@@H]1/C=C/[C@](O)(CCN)[C@@H](C[C@@H](O)/C=C\C=C/C1CCCCC1)OP(=O)(O)O	238752982	GAIPQMSJLNWRGC-HLPHXHKASA-N	513.568	3.052	0	1	KGAF	
C[C@H](CC[C@@H](O)C(C)(C)O)[C@@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C	255244630	NGQQUQKNKAAOJS-USRVTZDOSA-N	506.724	3.455	0	1	KGAF	
CC(=O)O[C@H](C[C@H]1C[C@@H](C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	257804362	ZWAMUWXPVAELPG-UMBKWBQVSA-N	708.886	3.283	0	1	KGAF	endogenous,in-man
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](NC(=O)OC(C)(C)C)[C@@H]23)cc1	473096793	ZWJFYBWRDFXYAE-YKDYVCSNSA-N	677.817	3.305	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1	586932733	DRADKULMMZPFIJ-UHFFFAOYSA-N	557.592	3.366	0	1	KGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1F)N1CCOCC1	587140300	YAMXQSVPKXKYJE-UHFFFAOYSA-N	524.347	3.477	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(-c4ccc(F)cc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292958	IVYWMHWSQXHYHM-CUOCVEGISA-N	616.594	3.443	0	1	KGAF	
C[C@H]1CSc2ccc(Br)cc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318122	GHXUJNBINUSLJE-WDAUGSEZSA-N	673.534	3.296	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1sccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1	587843239	HKCYHOQPPXYKDR-IOOKCEEASA-N	551.463	3.464	0	1	KGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587844774	OWDPTRUHMQHTRE-RUZHSPGZSA-N	523.833	3.257	0	1	KGAF	
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@@H](c2ccc(F)c(C(=O)NCCc3ccncc3)c2)NC(=O)N1	653829438	GJTSGDBPSODHKH-XMMPIXPASA-N	513.533	3.336	0	1	KGAF	
CCOC(=O)[C@@]1(c2c(C)cccc2Cl)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961779666	HAHCNUYHDXQSKP-LNFMTQTQSA-N	578.065	3.147	0	1	KGAF	
CCOc1ccc(C(=O)[C@@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1OCC	961956658	YDHRCYBDHPJWSH-ZEZDXWPOSA-N	573.646	3.100	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccccc1	962048884	ZFIMWNSMFLMYAX-HAZOBESTSA-N	621.646	3.001	0	1	KGAF	
CCO[P@]1(=O)NC(C2=C(O)[C@@H](C(C)(C)C)N(Cc3cncs3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21	1772619562	REUWXXNMWHPIPK-WAUFSOIDSA-N	553.603	3.272	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)OC1=O	2356506147	CUHMGYUCSLAKPK-RATAEQGWSA-N	600.801	3.230	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@]1(O)[C@@H]1O[C@@]4(C)O[C@@]15C1=CC(=O)O[C@H](c6ccoc6)[C@]1(C)CC[C@]5(O4)[C@]3(C)[C@H]2CC(=O)OC	2356602819	MPHOFXNCVDRQLR-ILKWAQTKSA-N	640.682	3.164	0	1	KGAF	
CO[C@@H]1C=C(C)C[C@H](C=CC=CBr)OC(=O)[C@H](C)[C@@]2(O)C[C@H](O[C@@H]3O[C@H](C)[C@H](OC)[C@H](O)[C@H]3OC)[C@@H](C)[C@@H](C1)O2	2356681289	PEEGMFDJRIRCQO-HLSDCEAESA-N	633.573	3.389	0	1	KGAF	
CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c3c(c1)[C@H](OC(C)=O)[C@@H](C(C)(C)O)O3)CC2=O	2356726359	YMNXBGUKDYMAGY-RZDWPUGNSA-N	556.520	3.305	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O	2356817172	DIJPHAVBBAOWBD-TXSZANFTSA-N	728.976	3.088	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c([C@@H](C3=CCNC(N)=C3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C	2356859797	TYORXQDFPGTLEJ-HYZYYIOASA-N	618.683	3.477	0	1	KGAF	
COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)Nc1ccc(Br)cc1	13678795	QMURZXBHECCACD-UHFFFAOYSA-N	513.348	3.021	0	1	KGAF	
COc1ccc2c(c1)[C@](O)(CNC(=O)C1CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC1)CCC2	27893050	AWRSRAVGHHYUAZ-HHHXNRCGSA-N	544.073	3.304	0	1	KGAF	
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1	28002259	FDCOCMQCSJDOLN-PKTNWEFCSA-N	698.745	3.249	0	1	KGAF	
CC[C@@H](C)CNC(=O)[C@@H](C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C(=O)COc1ccccc1)[C@H](O)C(=O)O)C(C)C	36188242	PSWWSKOMFPZUDY-UCIYOCMNSA-N	590.758	3.337	0	1	KGAF	
Cc1cc(N2CCN(CCO)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12	43052567	IHQMLJBDDJVMHI-HSZRJFAPSA-N	523.037	3.140	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(OCCOC)CC3)nc(-c3ccccc3)n2)CC1	49680249	HJKBHAXBKVQSRV-MHZLTWQESA-N	668.792	3.210	0	1	KGAF	
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C/2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O	49769807	XOPYFXBZMVTEJF-SPQBOENKSA-N	656.773	3.244	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5CN(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1	72170901	DTIBCGRREBKACL-FQLPYIGMSA-N	560.603	3.453	0	1	KGAF	
CN(C)CCOCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1	82086211	YXEBPPTVLLIBJL-QFIPXVFZSA-N	512.632	3.323	0	1	KGAF	
CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O	82167004	UYRVDHLIUGXYMR-WMWRJIBUSA-N	505.059	3.468	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@H](C)CC)Oc2ccc(cc2)/C=C\NC1=O	85487333	VNEXXKFUERBRNG-IVUAQYCFSA-N	631.818	3.370	0	1	KGAF	biogenic,in-vitro
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@@]2(C)C[C@H](C)[C@H](O2)[C@H](C)[C@@H](O)[C@]1(C)O	95542280	DPMGZYJANDGOBO-XSVAOGPSSA-N	687.912	3.310	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CN(C(=O)Cc2ccccc2)C1	95796737	FOKNZSHLFNLQIL-RUZDIDTESA-N	510.594	3.094	0	1	KGAF	
CC(C)(C)c1cc(N2CCC(O)=NC2=O)cc(C(=O)Nc2ccc(NS(=O)(=O)CCN3CCOCC3)cc2)c1O	96926939	FBDONAAIZSSTRK-UHFFFAOYSA-N	573.672	3.303	0	1	KGAF	
NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCCC1)[C@@H](C3)C2	100066597	DGTYTWGBTCSTOI-KDCVGWLPSA-N	519.612	3.332	0	1	KGAF	
CN1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCc2ccccc2)N/C=C/S(=O)(=O)c2ccccc2)CC1	102312567	REJSOPSVRHNUSY-WYBJENLNSA-N	574.747	3.024	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621309	PRXNHPVTFNYUDH-URORMMCBSA-N	610.708	3.233	0	1	KGAF	
COc1cc2nc(N3CCC(CNC(=O)c4ccoc4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	105133917	SXMIFBCBWNWNHC-UHFFFAOYSA-N	538.649	3.021	0	1	KGAF	
C[C@@H]1[C@H]2CC[C@@H](C)CN2[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12	118936959	IDGKMGZVTKHZDA-JQEZWTSQSA-N	559.788	3.479	0	1	KGAF	endogenous,in-man
C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O	150586769	VAQAKLWIXSVQRI-VAAOUYGESA-N	928.016	3.102	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]2[C@H]([C@H]1O)C2(C)C	255220741	JCDHPWIMRDHSED-AUVLISKVSA-N	532.630	3.074	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@]2(O)[C@@H](OC(C)=O)C3=C4[C@@H](OC(=O)C(C)(C)O)C(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]3(C)[C@@H](CC(=O)OC)[C@@]1(C)C[C@@]32O	255256621	OVGFFHVYDYWTAL-BSNNGUIQSA-N	728.788	3.168	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)[C@@H](O)c3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	299884993	UTYDUDSENYHSIS-PDZBSLMJSA-N	575.662	3.346	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O	473113384	GQRZGXQUKPLNJS-GWYBMRKGSA-N	793.104	3.174	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cnc(Cl)[nH]c-7n6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906026	BQTRLDGHJJCFPM-LVJJQZKQSA-N	573.090	3.355	0	1	KGAF	
COC(=O)c1ccc2nc(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2n1	586953527	PGSHEOPVIUEMAV-QXMHVHEDSA-N	592.634	3.042	0	1	KGAF	
C[C@]1(c2ccccc2CCC(F)(F)F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290016	HJZSRKLKXNGVFQ-CVIZDBQZSA-N	632.584	3.306	0	1	KGAF	
COC(=O)c1cccc(-c2cccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587306071	HPMNYQCTHUCBDN-VWDUUNGPSA-N	670.667	3.265	0	1	KGAF	
CC(C)(C)OC(=O)N1CC(Sc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)C1	587315379	PWAMRHHWULHUIY-HJSWHDQHSA-N	709.770	3.349	0	1	KGAF	
COC(=O)c1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1	587315708	ACAPXDDVYPWKRF-VKEJRHQHSA-N	662.669	3.152	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@]23F)N1	587720141	RVZUBPMWRDDOSB-OEPRYYKLSA-N	608.520	3.383	0	1	KGAF	
COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)cc(CCC(=O)O)c1O	587945717	MVIJWODEAPRJTC-UHFFFAOYSA-N	576.545	3.080	0	1	KGAF	
COC(=O)C1=C2CCCCN2C(=O)C[C@]12c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C	963065778	FFBHGFTVKCITMS-LRZFZUCMSA-N	553.612	3.204	0	1	KGAF	
CCO[P@@]1(=O)NC(C2=C(O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(NS(N)(=O)=O)cc21	1772610683	QNJWSPUPSGCNMC-CFVYTDDHSA-N	541.611	3.295	0	1	KGAF	
CCCCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](C)(F)[C@@H]1O)Oc1ccccc1	1772631151	GYARKAHDXKZQES-ZRCQDKNMSA-N	571.539	3.241	0	1	KGAF	
CC(C)Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	1857543266	UZZSGLAPZOOSMQ-ZHRQHTTBSA-N	503.643	3.348	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@H]1[C@]2(C)CC[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]2CC[C@]13C	2356406225	QMYWPOINIAPWPV-ULHBBMMDSA-N	748.951	3.441	0	1	KGAF	
C[C@@H]1CC[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](OS(=O)(=O)O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O	2356828171	ITJMEKGEPGCTFW-FJKYVOQFSA-N	714.915	3.290	0	1	KGAF	
CN[C@@H](CCO)[C@@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](On2cc3cc[nH]c3c2-c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356837253	LINMZZPGGYNLSR-CHFOWSKISA-N	797.814	3.270	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)[C@@H](CO)CC1=CN[C@@H](N)C=C1	2356867427	WRTGRNWNKCDQAH-GWFFVVHRSA-N	604.656	3.262	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)Nc3cccs3)C2)cc1	169355336	OVMGFXUTWDIOBX-FTJBHMTQSA-N	610.711	3.402	0	3	KGAF	
C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	786926	DWQQZQOIQZNRPS-KDYSTLNUSA-N	514.626	3.072	0	1	KGAF	
COc1ccc([C@@H](Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC	1490862	FAPFLIWIGPTUPT-FCHUYYIVSA-N	500.617	3.258	0	1	KGAF	
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cc(C(F)(F)F)nn1C	28958520	IZQPYVXIZWAWRQ-UHFFFAOYSA-N	593.510	3.480	0	1	KGAF	
CC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1	29135841	XKBIGLITSHIYJL-PDHQKIGBSA-N	719.887	3.331	0	1	KGAF	
CCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H]3c4ccccc4Oc4c(-c5ccccc5)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O	29391498	MIBQNJNKTMEZGY-YFIKXWTHSA-N	557.578	3.416	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)CCCN(C)C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	29412192	AZZQTOYOOWVPOA-AQQYAXHUSA-N	526.630	3.430	0	1	KGAF	
CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O[C@H](C)OC(=O)OC2=CCCCC2)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C	29483038	PKYLJVUIWTYPFT-YIYUUMDZSA-N	654.735	3.329	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1	34804808	AMSFCNUCSFWCJW-QHCPKHFHSA-N	633.693	3.138	0	1	KGAF	
COC(=O)[C@H](Cc1c[nH]c(C2CCC2)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C	45285271	CWKKEWJMUOIZFW-VXKWHMMOSA-N	509.607	3.495	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C(=O)Cc1ccccc1)[C@H](O)C(=O)O)C(C)C)C(=O)N(C)c1ccccn1	72133447	WVFVYHKXJBDHSE-ZFIQZZOESA-N	668.832	3.003	0	1	KGAF	
Nc1ccccc1CNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82085871	YETPTIHKARDWOG-JOCHJYFZSA-N	514.538	3.284	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2	82164942	GTDLEYMIHVRVNM-JLRUASKGSA-N	506.647	3.097	0	1	KGAF	
CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236605	HYMOSHOSRIEMAC-APTRMMRNSA-N	517.070	3.322	0	1	KGAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(C(C)=O)cc(OC)c3[C@]2(O)[C@@H]1O	95555821	JMTJQGAMQVTDMS-IDAMAFBJSA-N	504.535	3.329	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O	95772827	KBGZPWAPJDTCOK-GGJMMHKRSA-N	570.687	3.303	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)C(=O)Nc1ccccc1	95847474	FQYQBMSUJNJETQ-IECBHUPTSA-N	532.601	3.113	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O	95859311	VMAGSIYNIDXVES-HYFFOGBASA-N	507.678	3.111	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCCc4ccccc4)O[C@H](CO)[C@H]2O3)c1	95901568	AJAMEWYBAUQISK-AMOMVJEUSA-N	552.649	3.239	0	1	KGAF	
C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCCCN1CCN(C)CC1	104941322	VHBXKVDMYDVXGR-CQSZACIVSA-N	535.489	3.251	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2	164212675	ARKAIGCRMITGRA-OFSOJUDTSA-N	653.777	3.036	0	1	KGAF	
O=C(C[C@@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1	169350757	GLXSTHXGWBHPKH-GBIGOTQESA-N	510.606	3.110	0	1	KGAF	
NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)N(CCC(=O)O)[C@@H](Cc3ccccc3)C(=O)O)c(Cl)c2)cc1	219882795	FTYHCWBLLGMQKJ-QHCPKHFHSA-N	566.998	3.006	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C)Oc2ccc(OC)c(c2)/C=C\NC1=O	238757020	IQWOZPMCQYCQOS-YXPRBFNVSA-N	661.844	3.379	0	1	KGAF	
CCOC(=O)[C@H](C)OC(=O)[C@@]1(C(=O)O[C@H](C)C(=O)OCC)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1	253632639	CJSNUAXCJPOSFZ-LRGLTSHMSA-N	622.067	3.051	0	1	KGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@H]4C(C)=C[C@@](OC(C)=O)(C[C@@H]4C)[C@@H]3C2=O)CC1	253666606	MGMRQABEGQLUFM-RZCCBBNOSA-N	509.647	3.116	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CCNC(=O)OCc1ccccc1	299880889	NAQSWDHCUHUGRQ-BECWTDFISA-N	555.672	3.021	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Cl)nc(Cl)c4[nH]3)cccc12	586938826	YLCFVMQUPKEZEW-AWEZNQCLSA-N	507.403	3.379	0	1	KGAF	
NS(=O)(=O)c1cccc2nc(-c3cc(I)ccc3I)[nH]c12	587178883	NOACCFGEBPTCKG-UHFFFAOYSA-N	525.109	3.087	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1	587218970	ANSBSHQIJGFSNH-QZMQVMSPSA-N	577.711	3.333	0	1	KGAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C(=O)[C@]5(CC[C@]34C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]5[C@@H](c3ccc(O)cc3)O4)[C@@H]1CCC2=O	587311657	FGPSVINBJUXZMA-WXAZTQRTSA-N	718.796	3.426	0	1	KGAF	
CCc1sc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Br	587315873	TWZLYHSLDHBGOC-QZQBACGJSA-N	635.485	3.024	0	1	KGAF	
Cc1ccc([C@@]2(c3c(N)sc4c3CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587319669	NGLCUTJRBBQQJA-JXBIEOCVSA-N	673.740	3.281	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12c1ccccc1C(=O)c1c2ccc(C)c1N	961950091	LCZNVUHMWIMSRD-RLSUVSHZSA-N	588.664	3.105	0	1	KGAF	
Cc1nnc(C)n1N1C(=O)[C@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)[C@H]2CCCC=C21	962928293	XIQCARZHQJVJEV-MYIHVTGJSA-N	501.543	3.049	0	1	KGAF	
CCOC(=O)C1=C(N)OC2=C([C@@H]1c1cccnc1)[C@]1(C[C@H](C)C2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21	963491970	OLMODLPLTFIISY-WRFIOECGSA-N	505.571	3.121	0	1	KGAF	
CN[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	2356324526	JJEUMQYBLIJFIN-LOBLSJISSA-N	857.195	3.200	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@H]4CC=C4[C@@H]6C[C@](C)(CO)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]1O	2356332696	IQYCTFZPKCGQBS-ONPTVXQVSA-N	736.940	3.131	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2nc(oc2C)[C@@H](C)NC(=O)c2csc(n2)[C@H](CC(=O)O)NC(=O)c2csc1n2	2356471624	SWMDBTHOKJGFQB-FXZYXXQUSA-N	546.631	3.163	0	1	KGAF	
CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@H](OC(=N)O)[C@@H]4O)c(C)c3oc2=O)ccc1O	2356473099	SKDOTZXKWCZSIK-RHQYCBDASA-N	598.605	3.387	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2C[C@H](OC(=O)C=Cc3ccccc3)[C@]3(C)[C@H](OC(=O)c4ccccc4)[C@H](OC(C)=O)[C@H](O)[C@](C)(O)[C@]13OC2(C)C	2356573602	TXFGQQCHKBHRQF-XKTCUGCXSA-N	636.694	3.400	0	1	KGAF	
CC(=O)OC[C@@H]1CC(O)(O)[C@H](O)[C@@H](O[C@@H]2C[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]3CC[C@@]45C[C@]4(CC[C@H]5[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@]23C)O1	2356624410	CFWYBPMXRHTUKV-AWHDHQNESA-N	694.903	3.229	0	1	KGAF	
CO[C@H]1CO[C@@H](O[C@H]2[C@@H](O[C@@H](CC[C@H](C)[C@@H]3C[C@H](O)[C@@]4(C)[C@@H]5C[C@H](O)[C@@]6(C)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C(C)C)O[C@@H](CO)[C@@H]2O)[C@H](OC)[C@@H]1O	2356800044	PPUREJPCNIYHQD-NFKZKUNBSA-N	757.015	3.396	0	1	KGAF	
CNCO[C@]1(CNC)Cc2c(cc(OCCO)c3c2C[C@H](Cc2ccc4c(c2)=CCN=4)c2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1	2356863513	VGRLJBLLAYJZMV-JXDIVSNRSA-N	665.787	3.269	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2	756093	PMWPVTBUDLRUSH-KAYWLYCHSA-N	520.674	3.254	0	1	KGAF	
CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	777699	JLAYQKWBYMQCFS-SANMLTNESA-N	534.657	3.330	0	1	KGAF	
O=CN(O)[C@H](CCC(=O)N1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1	26393793	RYHIQCQLOAVPLG-QGZVFWFLSA-N	546.520	3.006	0	1	KGAF	
CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CP(=O)(OC)OC	27623301	BKJQZESEEKMQLP-XUJYPJAKSA-N	635.699	3.096	0	1	KGAF	
CNC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	27747402	PTFJRYATUATNPO-UIOOFZCWSA-N	547.677	3.300	0	1	KGAF	
COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)S(C)(=O)=O	27860918	SPAGCMPPUGYUHY-MHZLTWQESA-N	589.762	3.488	0	1	KGAF	
CCOc1ccccc1N1CCN(CCCn2ncc(N3CCN(C[C@@H]4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1	44305912	JKWJHHJBTWAONB-RUZDIDTESA-N	609.171	3.470	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C/C=C\[C@@H](OCCC4=CCOC4=O)[C@@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)/C=C(\C)CCO)CC1	44351096	OYYWQQXSIYGSJF-ZFJOJURWSA-N	642.742	3.195	0	1	KGAF	
CC[C@H](C)[C@H](OC(=O)[C@H](CC(C)C)N(C)C(C)=O)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)C=C(OC)[C@@H]1C(C)C)C(C)C	59061352	VMCRBPTYWASLCC-BRGZBJAMSA-N	648.842	3.235	0	1	KGAF	
CN(C)CCNC(=O)[C@@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O	71318390	ZTLXPLRDDVWBCS-VWLOTQADSA-N	540.664	3.229	0	1	KGAF	
CNC(=O)OCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2cnc(OCCCOCc3ccccc3OC)nc2)C2CC2)c1	82140015	ASLGYDRQPOMBKT-MUUNZHRXSA-N	667.163	3.476	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)c3ccco3)C2)c1	82214329	QCUZNPAZZMAGKE-BJKOFHAPSA-N	508.571	3.464	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1	82236113	KWHCJVRCUAPULI-LOSJGSFVSA-N	506.647	3.008	0	1	KGAF	
COc1ccc(CCC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	95542061	AJVLLGWDFJYUDZ-DNMDQSTESA-N	855.990	3.189	0	1	KGAF	
CCc1[nH]c2nc(Sc3ccc4c(N5CC[C@H](N)C5)nc(C(=O)O)nc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl	95587730	NKTFEWUSDITPCC-QWHCGFSZSA-N	554.080	3.041	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)O3)cc1	95732362	YLZPYRGVLPKCNQ-OUDXUNEISA-N	518.614	3.073	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95754730	MHWCNAZAHRWTDB-RNHFSVANSA-N	516.683	3.404	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95821188	XMJORTYFQKAEEV-YPCDYVTLSA-N	524.662	3.067	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)CC1CC1	95833033	JHXJRFWOBYVITI-GGUMNFRJSA-N	519.639	3.188	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95848095	HBYOCZCBZSNSMO-DQCZWYHMSA-N	565.692	3.409	0	1	KGAF	
C[C@H](O)[C@H](NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)CCC(=O)c4ccccc4)CC3)CC2)nc1)C(N)=O	96283469	UNYDCPZBDQWQEG-FWUCURJTSA-N	591.753	3.335	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)NCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	96927747	PWFNWGAQEIGCJW-HVLSUKNGSA-N	714.945	3.000	0	1	KGAF	
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	104182380	NUGKYDROHPXWAX-ANAFOTAVSA-N	526.611	3.021	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3cc(OC)c4ccccc4n3)nc(NC[C@H](C)O)c2cc1OC	105110696	ZESLAXGXIVMGKD-KRWDZBQOSA-N	534.617	3.205	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)CCOc4ccc(F)cc4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	105124010	DEBDKKODEDHSBM-UHFFFAOYSA-N	596.704	3.428	0	1	KGAF	
Cc1nnc(CNC(=O)[C@@H](c2nc3cc(C)c(-c4ccc5c(c4)CCC(=O)N5)cc3s2)S(C)(=O)=O)o1	143974286	VPLUTIJQGHFGSO-QFIPXVFZSA-N	525.612	3.250	0	1	KGAF	
Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1Nc1ncnc2cnc(N3CCCN(C)CC3)nc12	148219569	YPXAWERDSZSDEJ-UHFFFAOYSA-N	575.699	3.116	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169713219	JLEIRHCPAYNNLA-KQPWQENMSA-N	874.097	3.430	0	1	KGAF	
C[C@H]1CC[C@@H]([C@H](C)[C@H]2CC[C@@H]3[C@@H]4CC(=O)[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4C[C@@H]3[C@@H]2C)N(C)C1	255250599	OAWUSFAEJKJJFY-GPZITSEKSA-N	591.830	3.232	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(F)cc(F)c4[nH]3)cccc12	586935746	MWAJBUFGVVMLHE-GOSISDBHSA-N	515.590	3.343	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c(S)nc(S)nc2[nH]1	587180992	VAMVHHJYXNXODN-SSDOTTSWSA-N	571.207	3.088	0	1	KGAF	
CCc1ccc2c(c1)C(=O)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@H](c1ccc(OC)c(OC)c1)O2	587317163	UDDZGUWWCBHCGW-HXHHSUDJSA-N	742.730	3.231	0	1	KGAF	
COc1cccc(-c2cccc(-n3c(O)ccc3O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@H]4CO[P@@](=O)(O)O[C@H]43)c2)c1	587937391	KZZLKUIVPWNREB-VBSKWEFZSA-N	592.505	3.441	0	1	KGAF	
CCc1cc(-c2noc(-c3cnc(OC4CCCC4)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	653846518	IABDIHCNAKYPIE-NRFANRHFSA-N	510.591	3.147	0	1	KGAF	
CCOC(=O)c1nn(-c2ccc(C)cc2)cc1[C@H]1c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	962046608	RXFYKNXDGGIUGQ-GSBZAIBZSA-N	609.683	3.138	0	1	KGAF	
COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)NCC2(CCOCC2)c2cc(OC)c(OC)cc21	963197173	YMYWNNPEFBLXIE-LJAQVGFWSA-N	519.598	3.225	0	1	KGAF	
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCC(N[C@H]3CCN(Cc4ccccc4)C3)CC2)nc1	1772597382	HKBACOBUDJGFPM-DEOSSOPVSA-N	523.707	3.066	0	1	KGAF	
Cn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Br)c3)c(F)c2)c1	1772615868	ZAGZOAWUZFEHLK-HXUWFJFHSA-N	511.355	3.491	0	1	KGAF	
CNC(=O)c1ccccc1N=c1[nH]c(Nc2ccc(C(=O)N3CCN(C(=S)SCCN4CCN(C)CC4)CC3)cc2)ncc1Cl	1857575918	KGHJJSWYKYIAGJ-UHFFFAOYSA-N	668.293	3.422	0	1	KGAF	
CCN(CC)c1ccc2cc(C(=O)NCCNC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c(=O)oc2c1	1857608016	AXXWICGSCFFASB-DHZHZOJOSA-N	523.586	3.224	0	1	KGAF	
Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2N2CCC(F)(F)CC2)C3)ccn1	1857645368	UVGRMAGENRJKRM-UHFFFAOYSA-N	501.559	3.371	0	1	KGAF	
CO[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@H](CCC(=O)c1ccc(OC(C)=O)c(OC(C)=O)c1)O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356444724	GJGVQYBUBAVMPV-XNPYGZFKSA-N	846.788	3.207	0	1	KGAF	
CC(=O)[C@@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C	2356488475	NXDYHYDLOHUSEW-RFYOCORYSA-N	510.627	3.095	0	1	KGAF	
CC(=O)OC(C)(C)[C@@H]1CC[C@@H]2[C@@H]3O[C@]4([C@H](C)C=C5C=C(C)C(=O)O5)OC(=O)C[C@]4(C)[C@@H]3C[C@]2(O)CC1=O	2356539992	IQTICRCDMUVTLN-PKPRZVOISA-N	516.587	3.136	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]3(C)[C@@]4(O)CC[C@]3(O)C(C)=O)C2)O[C@@H](C)[C@H]1O	2356596310	GAIVQJQPALPLOP-RYBODMPFSA-N	628.759	3.231	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	2356859366	STTODQHZXYULQB-CUZLZSCNSA-N	772.089	3.320	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)Nc4cccs4)C[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@@]3(O)C2)cc1	73314983	LQQGRTNZVHOCBC-IZHPJMONSA-N	581.672	3.379	0	3	KGAF	
O=C(NCCN1CCOCC1)[C@H](C1CCCCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	787356	SSPGTTRMHDUOIQ-SXOMAYOGSA-N	569.102	3.449	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4356784	KYJPKGLOCSZRFO-SVBPBHIXSA-N	648.823	3.097	0	1	KGAF	
CCOC(=O)C[C@H]1O[P@](=O)(OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21	13561203	YOLJQHZMNWACNZ-GIMKAKBFSA-N	512.839	3.180	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	27308950	GDDMQJDDBROGAC-UHFFFAOYSA-N	608.703	3.484	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2ncsc2c1	28523305	CUUIMBADMOHKFR-HHJUPYMQSA-N	589.736	3.403	0	1	KGAF	
Oc1cccc(-c2nc3nc(NCCCN4CCOCC4)nc(NCCCN4CCOCC4)c3nc2-c2cccc(O)c2)c1	28711055	FXDKRWSYIAYFDD-UHFFFAOYSA-N	600.724	3.433	0	1	KGAF	
CCO/C(O)=C1\C(COCCN2CC(=O)NC2=O)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl	29487870	AIHFEHWVBFPNGQ-LOFJQREMSA-N	526.373	3.353	0	1	KGAF	
O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3ccc(Br)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088659	IGUOOFVOEIWTLO-YADHBBJMSA-N	589.493	3.479	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](C)N1CCC([C@@H](C)N(C)[C@@H](C)C(=O)O)=C[C@H](Cc2ccccc2)C1)C(C)C)C(C)C	36139679	CFBIDGRJQSJSBP-XVCLFXKQSA-N	600.801	3.114	0	1	KGAF	
CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O	48308730	NAYOYPSVOVBFQX-HJNYFJLDSA-N	546.694	3.240	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)cc2F)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2	72138031	DWQRKTJUGPARMI-JDBUMTGOSA-N	645.681	3.454	0	1	KGAF	
COc1cc(OC)c(S(=O)(=O)NCc2ccccc2-c2ccc(C(=O)O)cc2)cc1NC(=O)CCC(=O)O	73280260	ZJOBJQWOISSDKX-UHFFFAOYSA-N	542.566	3.351	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C	82237199	SKZWGYWGXXWKHB-JTHBVZDNSA-N	507.075	3.402	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95536544	WFOVKVGGLBZBPE-ZJKZPDEISA-N	762.953	3.097	0	1	KGAF	
CC(C)C[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)CC(C)C)C(C)C)NC(=O)[C@@H]1CCCC[C@H]1N	95545810	QNQOBOFJXZCWNE-KKLOAUKMSA-N	779.033	3.376	0	1	KGAF	
COC(=O)[C@@H](CCCCNC(=O)CNC(=O)OCc1ccccc1)NC(=O)[C@H](CCCCNC(=O)CNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	95549799	QFIZAUYTFAEGQO-SZAHLOSFSA-N	804.898	3.365	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C	95692787	WKDBULKSLWTRKP-GNMOFYLKSA-N	524.662	3.453	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95703008	JTXQLQOSVDZCLU-GAKIBJFNSA-N	533.585	3.256	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1	95734710	ZMBSZSRZHSICHB-RRQZXNHTSA-N	506.578	3.204	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)C4CCOCC4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95836300	PONAXCTYUQIVCB-GOHWNWGWSA-N	568.671	3.444	0	1	KGAF	
CC(=O)O[C@H]1C[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@@H]1CO[P@]1(=O)OCc2cccc(C)c2O1	96904204	ZBQDXRTYOUMUGQ-FBOKPTMBSA-N	557.290	3.164	0	1	KGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]43)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	100668011	VLSLCAFEPIBHBX-GNWGRXFHSA-N	509.594	3.216	0	1	KGAF	
COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2C)[C@H]5O4	100851904	HUWWGEQBJZGBDA-SVBILBRJSA-N	635.761	3.347	0	1	KGAF	
COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)N[C@H](C)c2ccccc2)c1	103234376	VLPCRJFYFUBAMX-OBBJCRILSA-N	620.670	3.102	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2	104337197	QIPXIBKZTXFUNW-VMPREFPWSA-N	632.783	3.460	0	1	KGAF	
COc1ccc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c(OC)c1	104480765	DSCDITOLPJMLKO-KAYWLYCHSA-N	561.635	3.433	0	1	KGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	104502822	VNXRVSSLADSTRE-HXVUFMGFSA-N	553.700	3.445	0	1	KGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	104610196	GFXHDTIZTWTOED-AQTSELFASA-N	570.683	3.444	0	1	KGAF	
COc1cc(OC)cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1	118806379	PELUGJMVZMKGFV-UHFFFAOYSA-N	526.601	3.068	0	1	KGAF	
COc1ccc2ncc(F)c(C[C@H](F)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149168974	ZFUZSVJLUSECGZ-WOEOTAOXSA-N	511.529	3.256	0	1	KGAF	
CC[C@@H](C)C(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O	162154376	KDIAAIVCIAWYMP-WRHKASQSSA-N	718.793	3.483	0	1	KGAF	
COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(N[C@@H]3CCCC[C@H]3N(C)S(C)(=O)=O)n1)C(C)(C)CN2	221706284	XJWAGWFUSUTJIC-TZIWHRDSSA-N	559.737	3.383	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	261105814	HKPDMGNOFMSZFO-YXJPTQOMSA-N	776.980	3.439	0	1	KGAF	
O=S(=O)(NC(=S)Nc1ccccc1)c1ccc(CCNS(=O)(=O)c2cccc3cccnc23)cc1	299833588	YRVHIPDULBMMKV-UHFFFAOYSA-N	526.665	3.431	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC	299874048	ATYXHAQWMGWJQQ-FTBPSBKWSA-N	512.647	3.142	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	299887014	YEFZNLMBBVBMCZ-WYMJOSIYSA-N	594.709	3.079	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc(N)cc(C(=O)O)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587251868	PZIQRTGXNTUFCB-UHFFFAOYSA-N	518.555	3.109	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Cl)c(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281598	DEIPCAMTGOORSE-ABPSVTMWSA-N	635.847	3.053	0	1	KGAF	
Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587299269	SHXMDVFFKHWSDO-WRUMXHAXSA-N	709.752	3.051	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(Br)s2)(C2CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320015	YACYSJWAEUZXOE-PWXHYUBFSA-N	647.496	3.025	0	1	KGAF	
COc1ccc(OC)c([C@]2(c3cnccc3C)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1	961950706	MLXDTFCDXCWUGT-WQDXIGEJSA-N	608.695	3.391	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(CCC(=O)O)c1ccc(I)cc1	962040622	CBYHDGOEXRQBEW-BRWNIOCJSA-N	655.489	3.091	0	1	KGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3ccc(CN4CC=CC4)cc3)(c3ccccc3Cl)N2C(=O)[C@@H]2CCCN12	963220272	MWQJOOKNTYQKJE-IALVYGIMSA-N	514.029	3.485	0	1	KGAF	
COC(=O)[C@H](CCCCN)NC(=O)COc1cc(O)c2c(=O)c(OCC(=O)N[C@@H](CCCCN)C(=O)OC)c(-c3ccc(OC)cc3)oc2c1CC=C(C)C	1772582447	MLLBOFRVOAMEOS-NSOVKSMOSA-N	768.861	3.014	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@H]5[C@H]6CC[C@@H](O6)[C@@H]5C3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	1772610387	SNFQYGHOTDNAPO-RUBPSVHZSA-N	696.709	3.004	0	1	KGAF	
COc1cc(NC(=O)NN2CCOCC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NC(C)=O)[nH]1	1857570166	FCGIPYWBXHJRGQ-UHFFFAOYSA-N	526.985	3.375	0	1	KGAF	
CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C	1857627065	KNWLTQIEQCDNSD-ZZXHUEHTSA-N	534.701	3.379	0	1	KGAF	
O=C1[C@H](Cc2ccccc2)N(S(=O)(=O)c2cccc(O)c2)C(=O)[C@H](Cc2ccccc2)N1S(=O)(=O)c1cccc(O)c1	1857763440	IFEDYZQSQFDVSG-NSOVKSMOSA-N	606.678	3.069	0	1	KGAF	
CCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@@H]2OC(=O)C=CC=CC[C@H](O)[C@@H](C)CCCC=C[C@H](C)CC)[C@@H](O)[C@H](O)[C@H]1O	2356399069	LZJLUBUKNPNGNF-NABAINARSA-N	836.969	3.033	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(O)cc(C=Cc3ccc4c(c3)[C@@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)c2)[C@@H](O)[C@H](O)[C@H]1O	2356662181	FICNVOULKMUCLH-NFHLAIJWSA-N	616.619	3.124	0	1	KGAF	
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]3C[C@](C)(OC(C)=O)C[C@H](O)[C@@]3(OC(C)=O)C[C@]12C	2356763416	IJIJAFBMVYTMPE-KRWLEPHSSA-N	658.741	3.287	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)[C@H](CO)CC1=CN[C](N)C=C1	2356838342	JPSVACCJCYMLHN-CMRVEJQSSA-N	603.648	3.425	0	1	KGAF	
CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	777832	IABNLNGWWCCTIJ-MUUNZHRXSA-N	597.720	3.485	0	1	KGAF	
CCCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N[C@@H](c2ccc(OC)cc2)[C@@H](C(=O)OCCC)S1(=O)=O	17210158	BAQKNEIUYUJSDG-ZJZGAYNASA-N	519.616	3.148	0	1	KGAF	
NC(=O)CC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29561781	QXYSJPMGIVOYKS-WUFINQPMSA-N	588.108	3.201	0	1	KGAF	
CC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	36190867	WMHWGMQPNICOEQ-RKJAVHAZSA-N	599.773	3.160	0	1	KGAF	
COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2c2cnc(N(C)C)nc2)c1OC	43170805	MMLDINXSLFMQNR-ZMXFDXOUSA-N	565.638	3.084	0	1	KGAF	
CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1	49867671	KODUWBVRDNFSES-IEIRFRATSA-N	547.699	3.480	0	1	KGAF	
COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCNS(N)(=O)=O)C(=O)Nc3nc(-c4ccccc4)cs3)c2c1	49881669	UMWRGESNBMPCQC-QHCPKHFHSA-N	584.724	3.238	0	1	KGAF	
CCOc1ccc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc1	82197687	AONLAAREUUJCAD-BDYUSTAISA-N	502.615	3.467	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@H]([C@H]4CC[C@@H]3C4)N(Cc3ccccc3Cl)C1=O)N2	84526844	GTNNIUQMVQJTJS-NUGMEJGNSA-N	577.084	3.493	0	1	KGAF	
COc1ccc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NCC(F)(F)F)c3n2)cc1S(C)(=O)=O	84596550	MHXFXSWSZVCPOI-UHFFFAOYSA-N	596.613	3.338	0	1	KGAF	
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](CC(C)(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	95550609	HVKFBSIELYTWMW-PZVOYZBWSA-N	801.927	3.323	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1	95610288	ASPCWFGSNWXDNM-VXVLYRMSSA-N	804.039	3.429	0	1	KGAF	
COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(OCCCOc2cccc([C@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)c2)c1	95617123	KGJITJPRHVPTGJ-JIYSQGDMSA-N	790.965	3.448	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95736895	VCGJBQKPAYQRQW-ANAFOTAVSA-N	636.816	3.066	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95818355	IKYHFOFQNANGLR-CEYNDMKZSA-N	527.618	3.429	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95853066	NGHZCWRCBPRMGW-FYQCMVGJSA-N	554.688	3.017	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2	95862504	XJBAVDDPGMDHPR-ATLLOTDBSA-N	585.683	3.476	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1	104369611	UPUUOTMPZMTXTB-SVBPBHIXSA-N	550.700	3.412	0	1	KGAF	
COc1ccc(/C=C(\NC(C)=O)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)cc1	169343034	TZDUOMXLMZPDRG-NCEBDUOMSA-N	501.624	3.217	0	1	KGAF	
Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4ccnnc4)COC3)c(F)c2)no1	169710384	TWUIXZVQIZSZNL-GFCCVEGCSA-N	555.929	3.205	0	1	KGAF	
COC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC	195300898	KTXGACXSTRPXFW-CNHAYBEBSA-N	981.943	3.361	0	1	KGAF	
CN1CCN(CCCNC(=O)CCc2ccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)cc2)CC1	203005465	SHJGRVHFNNWPPU-UHFFFAOYSA-N	503.655	3.251	0	1	KGAF	
CCc1cccc(-c2c(F)cccc2[C@@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(N)=O)C2)c1	206583635	DGMVMBUZPVRBPR-YDIMZXDKSA-N	556.679	3.210	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1	238784781	SJNMHXILDVKBPL-BVGCTOFVSA-N	590.666	3.376	0	1	KGAF	
COC(=O)[C@H](N[P@](=O)(OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@@H]1F)OCC(Cl)(Cl)Cl)C(C)C	299808494	WUBZKMYXKOPVEY-BYCHIIOZSA-N	568.750	3.182	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(F)c(F)c4[nH]3)cccc12	586938845	YRRKHXOHTLBQLZ-GOSISDBHSA-N	515.590	3.343	0	1	KGAF	
Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)N2	587031430	NQESPEUYLFXZMB-FPXKJXHESA-N	526.688	3.440	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(F)c(C)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129214	VWMNKBQAUBHXDG-KRCBVYEFSA-N	869.830	3.153	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCCc4ccc(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287423	XXDXVSHYHVUSON-YRVPZOQWSA-N	611.043	3.171	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(F)c(Br)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288623	HMPQEPLGPRFZBW-RNPBDUJBSA-N	653.837	3.192	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2ccc(OC(F)F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289102	LIUKQOACCQLAQT-GVIVXNPMSA-N	664.610	3.441	0	1	KGAF	
COC(=O)c1ccc(F)c(-c2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587291083	NGRPWXIANRURIK-VWDUUNGPSA-N	688.657	3.404	0	1	KGAF	
Cc1cc(CN2CCC[C@H](C)C2)c(C)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587298865	CSCAMQDXNATFTH-VWBOFXGVSA-N	661.748	3.486	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](COc2cccc4c(O)nccc24)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587303576	UVPXQHDWLUAMBS-TXNFAMSSSA-N	695.677	3.124	0	1	KGAF	
O=C(O)c1ccc(-c2cccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587322304	WCGVKDWBYMEDBT-YRLAVLCWSA-N	642.613	3.002	0	1	KGAF	
COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@@]6(C)[C@@H]5CC[C@]41C)[C@H](C2)C3=O	587457123	ZMRBQQHIROMUHZ-HMKSELNOSA-N	624.727	3.422	0	1	KGAF	
CCc1cnc(N2CCC(n3ncc4cc(-c5cc(F)c(C(=O)NCCO)cc5F)ncc43)CC2)nc1	653882172	WPDWJHNPVLRNCW-UHFFFAOYSA-N	507.545	3.293	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CCc1c(Cl)cccc1C2	961779620	GRCZBTOTZBOZHQ-FEVNIDIWSA-N	532.040	3.416	0	1	KGAF	
OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC=C(c2ccccc2)[C@]32NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)[C@H](O)[C@@H](O)[C@@H]1O	962953577	JIDOFBMBYSCHGZ-KWGQXPPASA-N	641.639	3.213	0	1	KGAF	
CCN1C=C(C(=O)NCCCCCC(=O)O)[C@]2(NC[C@@H]3CC(=O)N(C)c4cccc2c43)c2cc3c(cc21)OCO3	963020255	DWQAIVVZLZAERA-YVGXBJCXSA-N	546.624	3.197	0	1	KGAF	
COc1ccc(-c2c([C@H]3N[C@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)Cc4ccccc43)cnn2C)cc1	963668877	SSUMESRWKCAVBA-QKDODKLFSA-N	526.593	3.217	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCOCCOCCOCCCNc5cccc6c5C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O	1857597466	NAENXYHPJLZWFB-KXQOOQHDSA-N	964.094	3.138	0	1	KGAF	
CCCSc1nc(N2CCN(Cc3ccccc3)CC2)c2[nH]c(=O)c(=O)n(Cc3ccccc3)c2n1	1857644131	AOFGTKMMWYHEOX-UHFFFAOYSA-N	502.644	3.352	0	1	KGAF	
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(=Nc4ccccc4)[nH]c3[C@H](C)[C@H]2[C@H]1O	2356319828	IOWGZULLMXPSFE-DXBFWOACSA-N	512.720	3.446	0	1	KGAF	
COC(=O)[C@@H]1C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@H]2[C@]2(C)CC[C@@]3(O)OC(C)(C)[C@@]12O3)C(=O)OC4	2356323471	LKZIYLRVFOWRAZ-NSPRCABNSA-N	502.560	3.187	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2[C@H](O)C[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@@H]4CC[C@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@H]1O	2356403677	QYKGFAFEQMXHRJ-VGHUXLLJSA-N	764.906	3.379	0	1	KGAF	
CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC(C)=C[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)C[C@@H](O)[C@@]1(C)O	2356533927	DWRNAOSTOKJIJG-YRMUWNNKSA-N	659.817	3.276	0	1	KGAF	
CCCCC[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)O[C@H](CCCCC)CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC)C(=O)O1	2356835506	KSKBOYZXVAVESI-ULFZGVROSA-N	682.900	3.198	0	1	KGAF	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC=C2[C@@H]3CC(C)(C)[C@@H](O)[C@H](O)[C@]3(CO)[C@H](O)[C@H](O)[C@]21C	95568700	DZVVEETZRZUXLI-CBWPYHBMSA-N	506.724	3.025	0	3	KGAF	
COc1cccc(OC)c1CNC(=O)Cc1cccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(CO)c2)c1	6717999	RFMOABPNHFLKFM-BCHFMIIMSA-N	508.615	3.015	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)CON1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	26397083	ASYDZESOXVSRHJ-WHOALZMRSA-N	587.673	3.363	0	1	KGAF	
C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H](O)[C@H](O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	26824591	DKQJLZSTNWVSBB-QBLPPHCPSA-N	511.681	3.042	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NC[C@@H](O)c1ccccc1	27405614	ZTHSETGUYKRPPC-OZNIXHKMSA-N	559.663	3.474	0	1	KGAF	
O=C(NC1CC1)[C@H]1O[C@H](n2cnc3c(NCCc4cn(Cc5ccc(Cl)cc5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O	27433130	VFYURNJRVXVOJY-TUAOVVRQSA-N	588.068	3.035	0	1	KGAF	
CCCCOC(=O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1ccccc1	27867157	SSPNCKHREPFWME-AYQJTBPPSA-N	691.826	3.312	0	1	KGAF	
O[C@@](CN1CCN(CCCOc2ccccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F	49710456	GKNWXOWHVVGMPK-DEOSSOPVSA-N	536.421	3.293	0	1	KGAF	
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)c2ccccc2CN2CCOCC2)cc1	84689956	VMVBYUIAFISSMQ-UHFFFAOYSA-N	508.522	3.356	0	1	KGAF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@H]([C@H](C)C(=O)CC[C@@H](C)CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]4(C)CC[C@@H]32)C1	95538330	XBOVAVCKDMGHHC-ZSWZTRMCSA-N	678.860	3.477	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1ccc2ccccc2c1	95836528	PZGTZQIYRXDXGV-DFIYOIEZSA-N	509.607	3.087	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95862509	NEJFTABTHXHYFG-GLDPYIMESA-N	593.749	3.090	0	1	KGAF	
Cc1cccc2c1O[P@@](=O)(OC[C@H]1O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]1OC(=O)[C@H](N)C(C)C)OC2	96902810	NPYWCCNPPLUOGS-OMQANOBCSA-N	614.386	3.127	0	1	KGAF	
CC[C@H](C)C(=O)O[C@H]1c2cc3c(c4c2[C@@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@H]1C)OCO3	101624503	JXMLIDFLHAGBOD-FPNRMEJYSA-N	516.543	3.193	0	1	KGAF	
CN(C)CCN(Cc1ccccc1)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1	103301335	DESCOFFVBCGGDE-UHFFFAOYSA-N	508.644	3.036	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	104362022	AWPTWHGTNHIRCN-WDNCENIBSA-N	543.064	3.347	0	1	KGAF	
CC[C@H](COC)Nc1nc(N2CCN(CCNC(=O)c3cc(F)ccc3C)CC2)nc2cc(OC)c(OC)cc12	105126408	QSJMYOKHYCSCST-OAQYLSRUSA-N	554.667	3.483	0	1	KGAF	
N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(CCO)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1	114707995	MQLLHJDIYYYSJS-UHFFFAOYSA-N	516.602	3.482	0	1	KGAF	
O=C(O)CCCC(=O)OCN1C(=O)N/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O	117833623	YGDOIKDSOSCIMQ-LSCVHKIXSA-N	571.953	3.488	0	1	KGAF	
NC(N)=NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC23CC4CC(CC(C4)C2)C3)C1=O	206905988	QOIYHTMMIORSMO-IZRPHAKESA-N	544.744	3.399	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)C[C@@]23C)C[C@]2(O)CC[C@H](OC(C)=O)C(C)(C)[C@H]12	255211977	GGJALAPIVOPIAE-RGIYVBCLSA-N	736.940	3.330	0	1	KGAF	
CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3OC(=O)CC)[C@@]13[C@@H](OC)CC[C@@]4(COC(=O)c5ccccc5N5C(=O)C[C@H](C)C5=O)CN(CC)[C@@H]1[C@]2(O)[C@@H](OC)[C@H]43	255286640	ZBCYJHCFJNSGND-NGSPFIJSSA-N	752.902	3.386	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)Cc3ccccc3OC)C2)c1	299884730	UIXZMPAEELXEDF-BIYCFNCWSA-N	532.637	3.152	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cnccc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586905908	ABUDAZSKPKVSNB-WWFSDAIZSA-N	537.657	3.355	0	1	KGAF	
CC(C)(C)OC(=O)N1CCc2scc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2C1	587032697	ALIUKHYYEOEIMY-UHFFFAOYSA-N	511.648	3.335	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H]([C@H]2CCCN(c4ccc(C(F)(F)F)cc4)C2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289672	QOABHDLKDHGRHM-LMNWNAFSSA-N	673.637	3.200	0	1	KGAF	
CC(C)(C)C(=O)Nc1ncccc1[C@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293540	JJIYYJPFHYXWAM-PVUKYBETSA-N	716.715	3.358	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2cc(F)cc(F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294352	NRGSJYKXSMQQJP-NDEKLWFNSA-N	634.584	3.118	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@@]2(C[C@H]1Cc1ccccc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587302969	YCBIESRMZFPMTO-XEIHFAKJSA-N	705.757	3.277	0	1	KGAF	
O=C(O)[C@H]1C[C@@]2(CCN1C(=O)OCC1c3ccccc3-c3ccccc31)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@@H]2[C@@H](c1ccc(O)cc1)O3	587303949	FUBMPBCXUSWART-MZAFLXMESA-N	781.767	3.133	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCC[C@@H]2C2=CCCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311207	BGEWVQHKBDRIEK-YHPRNLLFSA-N	594.657	3.325	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Br)c(Br)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587312470	ATGPNTVUNLVSJZ-YZIIMEDRSA-N	686.327	3.224	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12CC(C)(C)Cc1occ(C)c12	961783799	KDZYMVAOJPEUPS-AKOVUPKNSA-N	529.637	3.496	0	1	KGAF	
CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21	963171312	BHXHSQWVTKJUCY-MWTRTKDXSA-N	509.912	3.416	0	1	KGAF	
O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](Cn2nnc(N3CCOCC3)n2)(c2ccc(Cl)cc2)N1	963191324	OYDYFXWZMLBEHK-VGSWGCGISA-N	557.360	3.378	0	1	KGAF	
C[S@@](=O)(=Nc1cnc(-c2ccc(-c3[nH]c4nc(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc-4cc3Cl)cc2)nc1)N1CCCC1	1772593560	RJIODIWRCMTVOV-OTYHOZCDSA-N	598.085	3.333	0	1	KGAF	
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ccnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)n1	1772654383	YRYGZILYDXRMID-UHFFFAOYSA-N	574.686	3.318	0	1	KGAF	
CCCn1c(O)nc2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5Br)CC4)cc3)[nH]c2c1=O	1857551821	JNKPRJLGQDTUBK-UHFFFAOYSA-N	573.473	3.176	0	1	KGAF	
CC(C)CCC[C@H](C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@H](O)[C@@H]1O	2356317030	KZQSNLOWAMYXBN-CTAXWZFUSA-N	599.677	3.249	0	1	KGAF	
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(C5=CC(=O)OC5)=CC[C@@]43O)C2)[C@@H]1O	2356636086	UZGHYQNGGUZHSY-UUPWQTCCSA-N	532.674	3.030	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@H](OCC2=C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@@H]3C(C)C)[C@H](OC(C)=O)[C@H]1O	2356793758	HNKWFVHGKPZRLM-DBYPALSASA-N	684.783	3.161	0	1	KGAF	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@H](CCC(=O)O)C(=O)O)C4=O)C(C)(C)[C@@H]1O	2356819198	DZZXYSGIDZHYLM-IGBQUXKESA-N	573.639	3.115	0	1	KGAF	
C[C@@H](CCC(=O)N[C@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356859892	TZJSDNVVGFIRIY-RUOANERCSA-N	507.668	3.437	0	1	KGAF	
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1cccs1	6511807	RGCUORFGFABYSJ-NRFANRHFSA-N	501.657	3.129	0	3	KGAF	
COc1ccc(-n2nc(Cn3ncnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1	14969454	UAIGJMNMKWFEGL-AREMUKBSSA-N	576.661	3.352	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@H](O)c1c(F)c(F)c(F)c(F)c1F	27330417	WYYJIPJWAOEKRW-YESZJQIVSA-N	587.542	3.337	0	1	KGAF	
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(S(=O)(=O)c3ccccc3)CCOC2)C(=O)O)cc1	27989012	OPJBDVVJACDHPY-RBISFHTESA-N	539.606	3.116	0	1	KGAF	
CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cccs2)c1=O	28136335	DONUNLOVYIQJNS-VQTJNVASSA-N	528.656	3.330	0	1	KGAF	
O=C1CC[C@](c2cccc(C(=O)NCCCO)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1	42852805	BWPJTBPOAWYOJY-HHHXNRCGSA-N	542.474	3.148	0	1	KGAF	
COC(=O)[C@@](C)(O)[C@](O)(C[C@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)O)C1=O)C(=O)OC	44406378	PBGOFPAIXNMCGP-KLFRSQRHSA-N	551.677	3.317	0	1	KGAF	
CCOc1ccccc1CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O	49757111	DOCPYPKAVNLEHJ-IMIIHFCZSA-N	646.511	3.094	0	1	KGAF	
COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H](C(N)=O)[C@@H](O)[C@@]21O	66102824	ZEBOEZKXYLVFKW-VRFYTPIESA-N	526.383	3.202	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1cc(C)nn1-c1ccccc1)C1CCCCC1	70706495	IBBHIZXRMBKKII-IYNDAXALSA-N	508.667	3.029	0	1	KGAF	
CNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4C)cc2)cc1	72112058	FKYDRPOSXKFGAU-KAYWLYCHSA-N	548.684	3.071	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)CNC(=O)OCc2ccccc2)C1	82199349	XWNCLSPZFSTZGO-UIOOFZCWSA-N	525.646	3.457	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1	95541911	PHGDNPOOFYBGFL-QAKPMMFZSA-N	797.991	3.221	0	1	KGAF	
COc1cc(C(=O)OC[C@H](O)c2cc(OC)c(OC)c(OC)c2I)cc(OC)c1OC	95562906	SBKYLTDMWCNOFX-ZDUSSCGKSA-N	548.326	3.233	0	1	KGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95730687	YZGVRROAGSWMNC-IEGUWTFLSA-N	507.628	3.313	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95848441	WOHYWJSEENQCMJ-OWOAZTCBSA-N	509.647	3.325	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95855696	CDDVQLFIGWDKFX-HKARXFIJSA-N	543.608	3.429	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC2CC2)O3)cc1	95859463	NQSPYJKPVOPOOO-ANSQWYIGSA-N	531.675	3.058	0	1	KGAF	
COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=S)N(C)CCO)CC2	103300641	RPMJMBWQJMZDBM-INIZCTEOSA-N	509.024	3.188	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)CN(C)C[C@H](COCc3ccccc3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	169291532	MRUXOJPIESDMQV-FEKNUCRQSA-N	810.083	3.171	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3cccc(C4=NNC(=O)C[C@H]4C)c3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC	169314926	XIYCOQBLMCIMFX-YHYVQYDKSA-N	529.597	3.331	0	1	KGAF	
CCCCN(C)c1ncnc2c1nc(SCc1ccccc1)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O	169320637	PNUBOXQJJNAJJA-QTQZEZTPSA-N	521.536	3.129	0	1	KGAF	
CC(=O)c1ccc(-c2cn(C3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)nn2)cc1	169353845	APKVJMCUTRTODB-SANMLTNESA-N	507.545	3.242	0	1	KGAF	
N#Cc1ncc2nc1OCC=CCOc1cc(OCCCN3CCOCC3)c(Cl)cc1NC(=O)N2	253665250	IDPPCTVUQPDPFF-UHFFFAOYSA-N	500.943	3.074	0	1	KGAF	
CCCCO[C@H]1O[C@@H](COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@@H]1OC(=O)CCCC	253850996	IAWQYZKYGRNTRW-LNGXIWOMSA-N	718.834	3.387	0	1	KGAF	
COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c2ccccc12	254078506	QEFOUADVBQEZMG-QOWNKRJOSA-N	706.701	3.476	0	1	KGAF	
COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H](C(=O)NOCC2CC2)[C@H]3c2ccccc2)cc1	254153220	VTPOYRYYQYJPIX-VZWJEQAESA-N	547.604	3.420	0	1	KGAF	
CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12	256114844	RVSNXISMZROFAY-HQIRVPQRSA-N	767.010	3.218	0	1	KGAF	endogenous,in-man
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]([C@H](C)Cc2ccccc2)C(=O)[C@H]2CC[C@H](N2)C(=O)N[C@H](C(C)C)[C@@H](C)C(=O)O[C@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)C)C(=O)N1C	299812345	VMYGGVVECNLRDR-XJXKTHFJSA-N	893.136	3.185	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O)OCc1ccccc1	299875952	DVBMPLXKBLZJGC-JUDWXZBOSA-N	551.684	3.342	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(C)O[C@@H](n2cc(-c3ccccc3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	473154681	KFCARHIGQLDHLY-LHVQJFSYSA-N	611.592	3.435	0	1	KGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1F)N1CCOCC1	587139352	IATMPCLAOFFZQN-UHFFFAOYSA-N	563.409	3.212	0	1	KGAF	
C[C@]1(c2ccc(Cl)c(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284303	GUHXWOHQRBENAB-MJCVKICDSA-N	605.423	3.118	0	1	KGAF	
Cc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1Cc1ccccc1F	587293128	FHBAWMPRNCGRTR-XJSBJYOESA-N	647.652	3.243	0	1	KGAF	
Cc1cccc(-n2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1C	587297712	IYGUNOFGAZAUNR-CUOCVEGISA-N	615.635	3.045	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCC[C@H](c4ccccc4)C2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312416	OPUQIWQVYBLEGM-ZWUIZEENSA-N	604.652	3.383	0	1	KGAF	
CSc1ccccc1[C@@]1([C@@H]2CCCC[C@H]2C(=O)O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316814	XPCXNSXINKAEEZ-WHSPDQHDSA-N	694.755	3.404	0	1	KGAF	
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(-n4cc(-c5ccc(Cl)s5)nn4)nc31)[C@H](O)[C@@H]2O	653806246	IHVZARQKYHUKTE-MRCYCITQSA-N	612.503	3.083	0	1	KGAF	
NS(=O)(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(COc4ccc5ccccc5n4)cn23)cc1	1772580299	WDWYBOGKILPTDB-UHFFFAOYSA-N	516.583	3.008	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2cccc(OC)n2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1	1772610322	QJNCCZAUPWBOQN-IOWSJCHKSA-N	609.727	3.333	0	1	KGAF	
CO[C@H]1Cc2ccccc2[C@@H]1N(C)C(=O)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc2c(c1)OCCO2	1772649581	CMMYIXADKZRIPS-GCDSYTDFSA-N	580.703	3.117	0	1	KGAF	
O=C(O)[C@H]1[C@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)cc1	2356363087	GSLQNWOXGXNEOU-GONRZSJDSA-N	675.731	3.166	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](C)O)CC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)C[C@@H](CCCCCCC(C)C)OC1=O	2356793644	HJLSSWHCSHBGET-ICIJIDILSA-N	724.981	3.325	0	1	KGAF	
COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCN4CCOCC4)c3C[C@H]2CN1C(=O)c1ccccc1	64480311	PSEBGPRXBWFQED-SNLOLGNNSA-N	602.707	3.228	0	3	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	755929	AZNNTAUGLDWQPU-LOYHVIPDSA-N	584.717	3.464	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O	13490039	NXIFQDCSZVPVLT-NRFANRHFSA-N	511.575	3.050	0	1	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2C[C@H](C)O[C@H](C)C2)C(C)C)ccc1OC	14967557	FJPZRFMUNBBITF-VHSORMFHSA-N	565.796	3.255	0	1	KGAF	
COC(=O)COc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)O[C@]2(O)c2ccc(OC)cc2)cc(OC)c1OC	26277829	IECXSVOMLVKXGN-SSEXGKCCSA-N	564.543	3.391	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](OCc2cccc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1	26385032	ZTWLENQVRALUEE-ZRJFKUPHSA-N	634.774	3.285	0	1	KGAF	
CN(C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1	29130777	KJUQWLSBEXCOOD-HCWHUNCVSA-N	524.043	3.484	0	1	KGAF	
CC(=O)N[C@H]1CC(=O)OC[C@H](O)c2ccc3c(c2Cl)C2=CC=C[C@]2(O[C@@H]2OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]2O)[C@@H]3Oc2c(O)cc1cc2Cl	49807444	UOSXSYLUJCWXEX-POTPYSIGSA-N	705.588	3.486	0	1	KGAF	
CC(C)[C@H](Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O	66074362	ZUNWVBNRQTWJFD-LAMXGVLKSA-N	552.619	3.103	0	1	KGAF	
O=C(Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1)NN1CCNCC1	71280673	NAXQWDIPGKYYLT-UHFFFAOYSA-N	556.646	3.342	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82200147	PRMPPDMRBSHLOS-SFTDATJTSA-N	528.583	3.415	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82207933	JZOXWMPOEHWEIN-RPBOFIJWSA-N	539.673	3.311	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)Cc3ccccc3OC)C2)c1	82213799	UIXZMPAEELXEDF-RZDMPUFOSA-N	532.637	3.152	0	1	KGAF	
CC(C)C[C@@H]1CN[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1	95547577	FRJFUSURQSFWDX-VPTYZSTFSA-N	829.015	3.078	0	1	KGAF	
CS(=O)(=O)c1ccc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)s1	95561946	AJUWTQZJBKWQNV-CYBMUJFWSA-N	507.461	3.093	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95600542	NTUSSASAJLMJNB-BFIDETRKSA-N	641.168	3.286	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C	95612334	MLGIRVRCUGJSDP-VZNABLKPSA-N	767.965	3.401	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1	95782475	ZCYJFEXSTRECPH-HNFJUSDZSA-N	656.806	3.184	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)C(=O)NC1CCCCC1	95833958	ZIJFJOAGUVTJFO-BSRJHKFKSA-N	500.640	3.229	0	1	KGAF	
CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95852978	UGHRLCJQQBYBPV-GQNXPXPTSA-N	512.651	3.349	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95862521	AFFDOWPWANEFDA-TYPXCFOJSA-N	601.747	3.337	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCCc4ccccc4)O[C@@H](CO)[C@H]2O3)c1	95901564	AJAMEWYBAUQISK-ZVYONWCNSA-N	552.649	3.239	0	1	KGAF	
CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC[C@](C)(O)C(C)(C)O1)C(C)(C)[C@H]2C3	96902833	AQPOLCZANFJXCT-LPZLZAQYSA-N	509.647	3.063	0	1	KGAF	
O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cn2)c2ccccc21	101676315	UPRHNSFKNOMQKG-FDKSUNKFSA-N	592.766	3.303	0	1	KGAF	
COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3Cc4cccc(c4)Oc4cc(ccc4OCCN(C(C)C)C(C)C)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1	150608079	MKBNJKRBGNAXDD-MESMSIHJSA-N	884.088	3.335	0	1	KGAF	
CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2cccc(F)c2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(C)=C1C2(C)C	169296291	MMHIVGWXAPTIGP-LUYAOLPVSA-N	855.853	3.252	0	1	KGAF	
CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)C(C)(CO)CO)nn3)s2)c1	169698444	SKAQLLXIRQGQKF-UHFFFAOYSA-N	613.741	3.029	0	1	KGAF	
COC(=O)COc1ccc2c(c1)c(NC(=O)N1[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@@H]31)cn2C(N)=O	205038761	DZBNZJAJIZRVEV-WVFSVQOHSA-N	557.966	3.224	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4ccnc(N5CCN(S(C)(=O)=O)CC5)c4)c(F)c3)c2C1=O	205352883	MTDQUSANBKNYOH-PSWAGMNNSA-N	723.832	3.404	0	1	KGAF	
CCOc1ccc(CC(=O)CNN(C(=O)CC)[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(F)c2)cc1	206304345	QGGICRDCUBZHLM-LJAQVGFWSA-N	548.659	3.466	0	1	KGAF	
Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O	221040864	SEGFWFQHVPYNMS-QUCCMNQESA-N	535.551	3.372	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NC2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	253697363	AMZUOOFZJVSMIS-OJJLHNAPSA-N	803.088	3.117	0	1	KGAF	
CC1=C[C@@H](OC(=O)CNC(=O)CCNC(=O)OCc2ccccc2)C(=O)C=CC=Cc2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O	253793228	WFNBBPMKWGOGGY-HMHUJHDJSA-N	772.924	3.360	0	1	KGAF	
CCC[C@@H]1C[C@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@H](N[C@@H]3CCOC[C@H]3OC)C[C@@H]2O1	261072632	AJCBTVQOEURVOB-LLJITFRNSA-N	511.585	3.485	0	1	KGAF	
N[C@H]1CC[C@H](Nc2nc(Nc3ccc([P@@](=O)(O)CP(=O)(O)O)cc3)c3ncn(C4CCCC4)c3n2)CC1	261179689	VTPXOIYVGVSQFZ-JCNLHEQBSA-N	549.509	3.398	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]([C@H](C)Cc2ccccc2)C(=O)[C@H]2CC[C@H](N2)C(=O)N[C@H](C(C)C)[C@H](C)C(=O)O[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)C)C(=O)N1C	299812343	VMYGGVVECNLRDR-KNSBTFLZSA-N	893.136	3.185	0	1	KGAF	
Cc1ccc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1	299829137	QGJFEYGRJCWKJO-UHFFFAOYSA-N	576.523	3.252	0	1	KGAF	
CC(C)S(=O)(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1	299831551	QPIJIAQFHTWJOG-UHFFFAOYSA-N	508.691	3.401	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	299878915	JYLNFTABVQAXLN-QTLGCAHFSA-N	527.065	3.209	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1	299882586	QACNNDDMZFYFTG-YCYVKTGYSA-N	518.724	3.071	0	1	KGAF	
CCNC(=O)c1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1F	587291395	PNLNFUDJRKWRIQ-FBRXPQOASA-N	687.673	3.193	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@@H](c4ccccc4)Oc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315053	LYHTUHIKKAQYQF-UGQLMKJASA-N	640.641	3.315	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)c(Cl)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587315537	RUJMEFCCFTVEMP-DBKRTDDHSA-N	641.876	3.115	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC	587737380	XFXNVXGCRWVHPJ-MYODQAERSA-N	535.345	3.370	0	1	KGAF	
CCO[C@H](c1ccc(O[C@@H](CO)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c1)[C@H](CO)c1ccc(O)c(OC)c1	1772636514	YSULILOUQMSCEI-GZAHMLPMSA-N	544.597	3.451	0	1	KGAF	
CC(=C[C@@H]1[C@H](C(C)=CC[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C=C[C@]2(C)[C@H](O)C[C@H](O)[C@H](C)[C@@H]12)C(=O)O	2356327448	AKDLLCSTRRAVPQ-OCHHMRHMSA-N	552.749	3.056	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(C)=O)C=C3C[C@@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@H]3OC(C)=O	2356333909	XMDHIHGBHFVDPF-BAUMUPEFSA-N	576.639	3.317	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H](C)[C@]2(O)CC[C@H]3[C@@H]4C=C[C@H]5C[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@H](C)[C@H]1O	2356499302	BBTWJGKAJNYIFM-ODMUIGLSSA-N	638.839	3.319	0	1	KGAF	
COC(=O)[C@H](C)NC(=O)[C@@H](CCSC)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356609967	QKYMKDOHBLWSEL-JFJYTDJESA-N	601.722	3.074	0	1	KGAF	
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)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C	2356620515	VRIIDCOLNSFSHH-KLJSBQOUSA-N	638.883	3.296	0	1	KGAF	
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O[C@H]1c3cc(O)cc(O)c3C(=O)O[C@@]1(C)O)C(=O)OC2	2356648542	HFLIGULWCMOSDN-RPLLCQBOSA-N	528.510	3.223	0	1	KGAF	
C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356691005	TXTHDULUXAJMIG-VCNWOTQBSA-N	508.740	3.247	0	1	KGAF	
COc1cc2cc(c1)NC(=O)C[C@H](O)[C@H](C)C[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	2356700552	AMXYRISNWVYNNP-QBSYHPPCSA-N	502.608	3.308	0	1	KGAF	
CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C(Cc4c(CO)ccc5c4C=CN[C@@H]5N)=CN=C3C2)c1	2356810206	AXFQNMKNNVHYQS-GXZCNOBISA-N	602.732	3.337	0	1	KGAF	
CNCO[C@]1(CNCNC[C@H](C)O)Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)c2c1[C@@H](C3)[C@@H](c1ccc3c(c1)=CCN=3)C=C2	2356822485	FVYVGKDCLIIPSP-GYRVERTCSA-N	788.942	3.449	0	1	KGAF	
O=C(O)[C@H]1[C@H](C[C@]23CCCC[C@@H]2CCc2ccccc23)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(CC2=NCN=C2)c1	2356833149	IEYLKPWNCHQPKI-NARKWOMGSA-N	781.859	3.363	0	1	KGAF	
Cc1cc(C)c(CN2CCN(C(=O)Cn3ccc(NC(=O)OCc4ccccc4)nc3=O)CC2)c(C)c1	36389472	UTVFGNVHJRURPS-UHFFFAOYSA-N	503.603	3.262	0	3	KGAF	
Cc1cccc2c1NC(=O)[C@H](C)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O	786700	NKDSQKVRBMZJLE-IADCTJSHSA-N	540.664	3.427	0	1	KGAF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1nnc(S)s1	14948786	KXEOBTKKJDNBQP-YWZLYKJASA-N	541.680	3.013	0	1	KGAF	
CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)C(F)(F)F)c1=O)C(=O)C(F)(F)F	26972850	ILIXOTURYGTOFM-MRXNPFEDSA-N	527.443	3.049	0	1	KGAF	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)NCC(=O)C(F)(F)F)C1Cc2ccccc2C1	27721973	NXTWJQHLIRXDRW-XMMPIXPASA-N	533.547	3.181	0	1	KGAF	
O=C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1CC1(CO)CCN(c2ccncc2)CC1	29042560	ZRGAURKJCJQBQS-UHFFFAOYSA-N	529.062	3.000	0	1	KGAF	in-vitro
COCCn1cc(-c2cccc(F)c2F)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O	29129023	HDSIIFGJFJZGPL-UHFFFAOYSA-N	524.528	3.347	0	1	KGAF	
CC(C)[C@@H]1OC(=O)[C@H](C)[C@@H](C)NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O	42835836	HCDWKPJRUMSHJR-LWMYOQMVSA-N	627.808	3.209	0	1	KGAF	biogenic
CN(Cc1ccc(-n2cnn(CC(=O)c3ccc(F)cc3F)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	43523995	KJVONAXIPQLPFB-GDLZYMKVSA-N	595.557	3.085	0	1	KGAF	
CCN(CC)C(=O)c1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)nn1	72117155	HUUXOROAVSRLRQ-YSQWDHOWSA-N	564.595	3.039	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC)OCC	82197142	IVUPMJQFJOPTOM-KAMZKSLDSA-N	526.611	3.395	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1	95566477	HVUATDLDOVDXQF-HYVLGVRCSA-N	518.010	3.196	0	1	KGAF	
C[C@@]1(Cc2ccc(P(=O)(O)O)cc2)NC(=O)C[C@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC(=O)[C@H](CC(N)=O)NC1=O	95606393	GPPWBJRNTGJGNA-OZUJGMETSA-N	804.774	3.207	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95665148	BXGPGKFCBHJKLK-FYQCMVGJSA-N	538.670	3.235	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95755112	KFKIQILHOYPHKH-QJMRKGMQSA-N	524.618	3.428	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)c4ccncc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95782316	BCYFJSQPZJUKOT-WENCSYSZSA-N	580.707	3.112	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95900984	QUIMTGQEYLWUJB-QITUIKSUSA-N	523.536	3.242	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCC(C)(C)C	103067033	LOZGNRLMTKPQGD-ZODRMABXSA-N	593.545	3.248	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1	104351833	FRMIJUADHAQATH-WUFINQPMSA-N	544.652	3.168	0	1	KGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	104572713	RDFGCLBWNCAXJB-LJWNLINESA-N	568.715	3.091	0	1	KGAF	
O=C(NCCCC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCOCCN1CCNCC1)OCc1ccccc1	104947594	LTDGDXHMHNXFOU-HHHXNRCGSA-N	623.776	3.470	0	1	KGAF	
NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(C(F)(F)F)cc2)n1	114056327	FOBFRMXCFWFLRI-NRFANRHFSA-N	507.472	3.349	0	1	KGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(CNC4CCOCC4)o3)nc2n1	139409753	QVRVNARHDXSEQC-OALUTQOASA-N	508.623	3.004	0	1	KGAF	
C[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(=O)CO)c3ccccc32)C1	148028998	GYHXYYQCZSODMC-NBGIEHNGSA-N	503.933	3.254	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N(C)[C@@H](C(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150537305	OOIZGCFIXBKKLF-VIILGPODSA-N	908.151	3.182	0	1	KGAF	
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](NC(=O)c3cc4ccccc4s3)CN2C1=O	150601419	YNJZQLSXVBMJDP-RZIPFJQRSA-N	727.906	3.498	0	1	KGAF	
CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1ccc(OC)cc1)NC(C)=O)C(C)(C)C)C(C)C	169337590	QYZHNOXYULVZHW-GEVKNGCZSA-N	515.651	3.353	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	299878914	JYLNFTABVQAXLN-OWAUWMPXSA-N	527.065	3.209	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccccn2)(c2ccc(Br)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282550	PDMAOFIBJKGJOB-QVOCDDILSA-N	692.515	3.192	0	1	KGAF	
Cc1cc(OCCC[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1Cl	587283259	CUCQBXVDQXVGST-ZKMUMBDFSA-N	643.085	3.476	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(-c4ccc(Cl)cc4)nc4ncccn24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286617	ROINNLGTFHZVSU-SGHWOQNYSA-N	674.062	3.000	0	1	KGAF	
Cc1nn(C)c(Oc2cccc(Cl)c2)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287049	UYUGXILWSFMPGN-ASLOLEGPSA-N	667.067	3.125	0	1	KGAF	
C[C@@]1(c2cc(F)c(Cl)cc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290414	UWWHYWLYXDVZPP-OQTUKKHTSA-N	623.413	3.257	0	1	KGAF	
C[C@]1(c2ccc(Cl)c(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290663	KQBAMLQNNPOBJQ-MJCVKICDSA-N	638.975	3.484	0	1	KGAF	
CC1CCN(CCC[C@@]2(c3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1	587293493	ILGNYADYDSOEEN-ITMWZBJBSA-N	679.738	3.443	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2cnc(Cc3ccc(F)cc3)nc2)cc1	587947069	RJVMXBDGKGUXTD-LLUPOYGLSA-N	773.675	3.415	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(C)c1cc2nc(C)ccc2o1	962045660	QFYIXKJGOGJEDZ-QRQMUESOSA-N	526.593	3.091	0	1	KGAF	
CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCO	1772597674	AEXWIZIRHCUOMT-HNJBERQJSA-N	736.999	3.466	0	1	KGAF	
CS(=O)(=O)c1cccc(CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cc(Cl)c(O)cc2O)c1	1857744866	XRBFDWLLQRNRBU-OAQYLSRUSA-N	514.987	3.038	0	1	KGAF	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOS(=O)(=O)NC(=O)[C@@H](O)CC(C)C	1857767030	BVWZEEOMWUGDGK-IBGZPJMESA-N	557.000	3.338	0	1	KGAF	
CCC=CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)(O)O	2356312074	WFGNMSCJASVFQK-DEASNCPHSA-N	975.886	3.142	0	1	KGAF	
COc1ccc(OC)c(N=c2[nH]c3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]3CC(=O)NC2CC2)c1	2356313591	MGFHLUDWZZFZRH-GMTFMBRTSA-N	515.676	3.410	0	1	KGAF	
O=C1Nc2ccccc2C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1Cc1c[nH]c2ccccc12	2356324320	QBZDCNZHEJSWAI-JCYYIGJDSA-N	549.631	3.180	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@]1(C(=O)O)C=C1C[C@H](CO)C[C@@H]3C[C@H]4Cc5cccc(O)c5[C@@]5(CCCC[C@H]45)[C@]132	2356380640	MQPLRXIQSZHACS-DNZGDPKOSA-N	934.008	3.232	0	1	KGAF	
CCC(=O)O[C@@H]1[C@]23O[C@@]4(C)O[C@@]2(CC[C@](C)([C@H](OC(C)=O)c2ccoc2)[C@@H]3CC(=O)OC)[C@]23COC(=O)C[C@@H]2[C@@]2(C)C[C@@]3(O4)[C@]1(OC(C)=O)[C@@H]2OC(C)=O	2356396019	YNMOOJGNNVRHEA-SSYIOSIASA-N	758.770	3.372	0	1	KGAF	
O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1	2356477535	ZCUREEXBPWKEEY-REHUZNOOSA-N	507.075	3.290	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(C)=O)[C@H](OC(C)=O)[C@]12O)[C@@H]1[C@H](C[C@@H]3C)C1(C)C	2356482917	BAMLERHHOGMUAX-PTTIFRTBSA-N	514.615	3.474	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4cccc(F)c4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3cccc(F)c34)C[C@H]12	2356645035	CLQNWGRXIVBQNQ-QRAMZIAZSA-N	700.746	3.328	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C1C)[C@@H]1OC(=O)[C@](C)(O)[C@@H]1[C@H](OC(=O)[C@@H](C)CC)C[C@]2(C)OC(C)=O	2356671507	BALRXIOODPNKNW-GTNNZECJSA-N	506.592	3.177	0	1	KGAF	
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)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356687498	RSOHUYFQKASAML-GCJNNKKCSA-N	632.835	3.385	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1cccc2ccccc12	61945966	WIMCLPXWPPGBKL-RLSLOFABSA-N	509.607	3.087	0	3	KGAF	
CC[C@H](C)CNCCc1c2c(nc3cc4c(cc13)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	26945481	HCYDKNZCBDCGFI-OFJJUDJNSA-N	519.598	3.029	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	27563089	BJXAEABFSKAWNR-QNRCCSGTSA-N	631.793	3.006	0	1	KGAF	
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(O[C@@H](C)C(=O)O)ccc3N2)c1=O	29129054	IEEAWQAQKWONPT-ZDUSSCGKSA-N	532.600	3.136	0	1	KGAF	
CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O)NCCO	43649040	DJLFUJIMIKEBLK-AREMUKBSSA-N	553.667	3.249	0	1	KGAF	
COc1ccc(Br)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)[C@H](O)CSCc1ccccc1)C(C)C	68711357	IQHLJYZLDAEITK-BKSPAHHJSA-N	581.529	3.395	0	1	KGAF	in-vitro
CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)Cc2ccccc2OC)C1	82199425	DJDYWSHDPMGVAV-FDFHNCONSA-N	503.640	3.150	0	1	KGAF	
CCO[P@](=O)(O)c1ccc(-c2nc3nc(NC)[nH]c(=O)c3n2CCOc2ccc(Cl)cc2)cc1	84758611	RVFCWIRYYIYVSJ-UHFFFAOYSA-N	503.883	3.408	0	1	KGAF	
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](NC(=O)C(C)C)C4)cc3)nn3cccc23)n[nH]1	95552467	SYOBTEQVKWAJIS-LJQANCHMSA-N	533.662	3.441	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(Cc4ccncc4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	95610324	ZBXULLJWZKOILT-XLTIUPLHSA-N	749.003	3.083	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95754572	WRYDICZJHGTFEJ-GNBJCERTSA-N	569.659	3.258	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95794582	MWCVFAIKIBHHKS-UHMYUZELSA-N	643.719	3.134	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95810327	HLNXASWMBQSBHB-UNVFRBQDSA-N	539.654	3.298	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1	95885655	YFVNJWJCKWNIAW-GCFVYEKYSA-N	515.610	3.205	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@H]1CO2	95889352	JBTIQANUJJTSSX-JZWVFAODSA-N	515.994	3.012	0	1	KGAF	
CN[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)C(C)C	100822999	SBDJWBSJRCPRDV-NPKNLWPMSA-N	545.684	3.128	0	1	KGAF	endogenous,in-man
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O	169341453	PXWCYYFVTRXISV-VHNTZCAQSA-N	825.094	3.375	0	1	KGAF	
O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H](OCCO)c3ccccc3)s2)s1)[C@H](OCCO)c1ccccc1	169698076	ZXPKAJJQNXWMLP-DNQXCXABSA-N	612.734	3.332	0	1	KGAF	
CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OCCCS(C)(=O)=O)c2)c1	169707399	SOJQVPXYGJPZBZ-NRFANRHFSA-N	524.643	3.380	0	1	KGAF	
Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4nnc(C)o4)COC3)c(F)c2)no1	169710376	GRSLJWFHSQYERQ-SNVBAGLBSA-N	559.917	3.106	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1	222079114	GQOVOCBOEOMJJV-HSZRJFAPSA-N	668.697	3.166	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OCc3ccccc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@H](O)[C@H]2OCc1ccccc1)[C@H]3O	238787195	DFFNKAXBULMFDB-DHBPSFSWSA-N	540.653	3.151	0	1	KGAF	
CC(C)=C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C	255223405	KQDRBMHUHNJNGK-OJWHYBJPSA-N	634.851	3.090	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C	257554977	ULQXKOIGVXLOOC-YXJMVJQDSA-N	500.684	3.183	0	1	KGAF	endogenous,in-man
COC(=O)[C@H](C)N[P@@](=O)(OC[C@]12CC[C@H](C1)[C@H](n1cnc3c(N)ncnc31)C2)Oc1ccccc1	299840177	UVKWSAOVGKMEHJ-INGHWFGDSA-N	500.496	3.495	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	299884453	TVMOYHBXKRLRAL-GSDHBNRESA-N	659.850	3.396	0	1	KGAF	
COc1ccc2ncc(F)c(CCC34CCC(N(C)C(=O)c5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	473094829	WLEYNTYCJZCVJM-UHFFFAOYSA-N	521.549	3.290	0	1	KGAF	
CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(S(=O)(=O)N(C)C)ccc4[nH]3)cc2)cc1	586943948	CNHHGTKDMDRIPF-UHFFFAOYSA-N	512.613	3.161	0	1	KGAF	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1	586945924	CXVAKDNKPOEPRH-LLVKDONJSA-N	518.764	3.340	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(COc4ccc(F)cc4F)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291389	PJHZIRDTYNPKLI-NSBDNBHFSA-N	654.571	3.087	0	1	KGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1	587293328	FLVLLVHURZEKAT-FBRXPQOASA-N	669.683	3.006	0	1	KGAF	
COc1c(I)cc(Br)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294489	SVCSNABCMLHCRS-CEHGVUFWSA-N	757.324	3.013	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(-c4ccc(F)cc4)nc4sccn24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587294502	TWVFPEZUAVAAHB-VVAAWDPLSA-N	662.648	3.153	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(c4ccccc4-c4nn(Cc5ccon5)c5cccc2c45)[C@H]1[C@@H](c1ccc(O)cc1)O3	587299294	FQGMJESIMIDDHU-MHTJTOLBSA-N	717.687	3.206	0	1	KGAF	
COc1cccc([C@]2(COC(=O)c3cc(C4CC4)nc4onc(C)c34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587304745	UITIWTSGJWMRMG-QHMRYGJRSA-N	782.755	3.379	0	1	KGAF	
CC(C)Cc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587310170	GBTLOMUYHKMAFX-ZKMUMBDFSA-N	592.641	3.010	0	1	KGAF	
CCOC(=O)c1sc(SC)c2c1CCC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318991	UYMVZQPBHFLLBA-ZHKWYZJZSA-N	686.757	3.088	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(-c4ccccc4)nc4sccn24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587321781	KQBUDTJBHWUOME-VVAAWDPLSA-N	644.658	3.013	0	1	KGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)[C@@H](OC(=O)C(C)C)[C@@]34O[C@@]2(O)[C@]1(C)[C@@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]41	621430855	BMOKIURQDMYBJC-DRLNGFGCSA-N	632.703	3.227	0	1	KGAF	
Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O	653682137	IWABBCZYAFPJND-SFHVURJKSA-N	523.611	3.471	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)C[C@H]1C[C@H]2CC[C@H]1C2	962048224	XFRHCTOTPDIGOP-GZNPQSHASA-N	503.643	3.420	0	1	KGAF	
COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2OC)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N	963151811	HTOKADDMODOMAK-SSEXGKCCSA-N	548.592	3.378	0	1	KGAF	
CC(C)OC(=O)[C@H](Cc1ccccc1)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](C)(F)[C@@H]1O)Oc1ccccc1	1772581830	VULPDKXVZXLSMG-HDJLNDSSSA-N	605.556	3.292	0	1	KGAF	
C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)CC1	1772618279	YOGHJOPHCBCAKS-UHFFFAOYSA-N	561.668	3.342	0	1	KGAF	
CCCc1cnc(N2CCC(n3nnc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)nc1	1772630869	XYLPUTDPNTYJCZ-UHFFFAOYSA-N	511.587	3.092	0	1	KGAF	
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C1=O	1772635685	ODJRYAQCYNUYND-KCNPKYBPSA-N	948.142	3.346	0	1	KGAF	
CCS(=O)(=O)N1CCC(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CC1	1772651737	ODPWEBLHIXVKGF-MRXNPFEDSA-N	502.666	3.152	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCc2ccccc2)CCCCCCC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O	1857643539	GSINGDMHIPZAJY-DLXWRWKMSA-N	816.057	3.175	0	1	KGAF	
CNC(=O)[C@@H](NC(=O)c1cnc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)n1C)C(C)C	1857744812	ISPQTKAKWATNRL-FQEVSTJZSA-N	512.611	3.003	0	1	KGAF	
C[C@H]1[C@@H]2OC(C)(C)[C@H](O)[C@]2(O)O[C@@H]2C[C@@]3(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@]3(C)[C@@H]21	2356510252	RQTXEZTYXQREQG-XSVWMKACSA-N	620.824	3.121	0	1	KGAF	
COc1ccc(C=CC(=O)OC[C@H]2O[C@H](O[C@@H](CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	2356516669	FRZOQPPWSKEZAA-QEUNBSPOSA-N	666.720	3.089	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)CC)[C@H](C)C[C@]2(O)C(=O)[C@](C)(OC(C)=O)[C@@H]2[C@@H]3[C@H](C[C@@H](O)[C@@]12COC(=O)c1cccnc1)C3(C)C	2356677586	FDFJNZCRWRUHFM-BDDAPCEWSA-N	669.768	3.369	0	1	KGAF	
O=C1OC[C@@H]2O[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O)[C@H](O)[C@@H]2OC(=O)[C@@H]2[C@@H]1[C@@H](c1ccc(O)cc1)[C@@H]2c1ccc(O)cc1	2356695380	FJUGWGGYGGSGCO-IRRXRACRSA-N	724.671	3.390	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@@H]2O)C[C@@H](Cc2ccc3c(c2)=CCN=3)c2cc(O)ccc2-4)cc(CCCO)c1O	2356874233	YTZKIPGDGMOTAS-XMCGBUKPSA-N	637.729	3.403	0	1	KGAF	
CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	788273	ZCMGLPPFESANPQ-SVBPBHIXSA-N	593.700	3.313	0	1	KGAF	
COc1ccc(-n2nc(C(=O)NCC(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3c2=O)cc1	3660323	WLWIHRXVYJONEJ-UHFFFAOYSA-N	515.551	3.381	0	1	KGAF	
CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	4182756	SASCGSVCGVUQSN-SVBPBHIXSA-N	651.830	3.356	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	4202195	BTAOIDQEHYUBOW-RNXOBYDBSA-N	522.646	3.472	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1[P@](=O)(OC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)NCC(C)C	25999495	CQUPDLMNSMWCST-AIMZNXQISA-N	694.811	3.047	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@@](=O)(N[C@H](C)C(=O)Oc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	26187738	JESUGKJWOCLEPF-LRCWYEESSA-N	527.470	3.086	0	1	KGAF	
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)CS[C@@H]2CCOC2=O)O1	26190102	XAXUUHRSYQHGOZ-OVSWIBIQSA-N	552.636	3.423	0	1	KGAF	
COC(=O)COc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)O[C@@]2(O)c2ccc(OC)cc2)cc(OC)c1OC	26277824	IECXSVOMLVKXGN-PMERELPUSA-N	564.543	3.391	0	1	KGAF	
CCOC(=O)[C@H](Cc1ccc(OC(=O)CC)cc1)NC(=O)C1(NC(=O)[C@H](SC(C)=O)C(C)C)CCCC1	26846903	WPLMMKJNEHUFQY-JTHBVZDNSA-N	534.675	3.326	0	1	KGAF	
CC(C)S(=O)(=O)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1	27987763	ZESATDGYJUYWIC-UHFFFAOYSA-N	550.699	3.294	0	1	KGAF	
COC(=O)c1ccc2oc(C(=O)[C@@H](Cc3ccccc3)NC(=O)Cn3c(-c4ccccc4)ncc(N)c3=O)nc2c1	28757421	ZEYKCKHIIXIHTH-HSZRJFAPSA-N	551.559	3.031	0	1	KGAF	
O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O	28819982	XHIDRVCCMYQHQX-BLRYILKCSA-N	501.071	3.312	0	1	KGAF	
CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C	29410981	FWJIXHPEYRBPID-YXINZVNLSA-N	649.789	3.084	0	1	KGAF	
COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)N(CCCc2c[nH]cn2)C(=O)[C@@]1(C)c1cccc2ccccc12	36330440	RGSXMUGYJFIQHD-NEKDWFFYSA-N	551.669	3.086	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@](O)(C3(O)CCCCC3)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC	43152163	XUSNZMWIHIUYAB-IAQKQNJPSA-N	512.555	3.259	0	1	KGAF	
CC(C)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CO)CC(C)(C)C)C(C)(C)C)N(C)C(=O)C(Cc1ccccc1)Cc1ccccc1	95540626	UCIMDOSRCVIHNC-CFUBTRTNSA-N	863.110	3.472	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1	95611153	MULWYLFLHDMZRF-GVAPSXMKSA-N	761.965	3.208	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(-c3ccncc3)ccc2S1(=O)=O	95708631	VIZJKWJLLZZPMZ-MVYHEMRASA-N	553.637	3.018	0	1	KGAF	
CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95753943	ZOEMVRGQCOXOOR-YCFYUYSTSA-N	527.728	3.195	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O	95821472	BEJIDMDQQCKBCC-UYXZNNOOSA-N	533.666	3.117	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95848638	OSRSQIVQCQDSHH-OSOCVKALSA-N	605.710	3.167	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95849836	ZPKIBRRZDOWINY-UNVFRBQDSA-N	546.624	3.384	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95862622	XAGUIJCYFDBWOM-CUVVAGTFSA-N	595.162	3.161	0	1	KGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NCC4CC4)O[C@@H]2CO3)c1	95889004	ONYJIVQRGUCJNV-GZGNHOFSSA-N	507.587	3.244	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1	95901423	WERZBRNJFLNQTM-IOTICUKNSA-N	530.577	3.411	0	1	KGAF	
CN1[C@H]2CC[C@H]1CC(Oc1nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc(N3CCOCC3)n1)C2	101429987	LAOASXUCQVXLAY-GOTSBHOMSA-N	558.643	3.122	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104378748	IIVYVOKKFWHOPS-NSOVKSMOSA-N	593.725	3.082	0	1	KGAF	
COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104389981	WWHAKGYBSWIWHD-HHHXNRCGSA-N	553.700	3.467	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104615064	LBTCERXYDLNVPV-RRPNLBNLSA-N	621.687	3.450	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626739	OPZFSMIKCIRTNI-FQLXRVMXSA-N	589.689	3.330	0	1	KGAF	
C[C@@]12C[C@@H](C(=O)Nc3cccc(OC(F)(F)F)c3F)N(C(=O)Cn3nc(C(N)=O)c4ccccc43)[C@@H]1C2	143989310	COWZRFAWYWMWCY-JCEJCQQGSA-N	519.455	3.191	0	1	KGAF	
CN(C(=O)[C@H](CC(=O)O)NNC[C@H](CCCCNC(=O)/C=C\c1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O	150529138	OVKOPOLFOLJZBP-AKHLYMRDSA-N	855.006	3.287	0	1	KGAF	
COCC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](OC(=O)N4Cc5ccccc5C4)C[C@H]2C(=O)N3)CC1	150602338	DTAWGRFCAIPHNW-NESHUVNTSA-N	757.907	3.022	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)CSC(=S)c4ccccc4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	164006971	OTIPKYYDURZSCA-UHFFFAOYSA-N	653.875	3.128	0	1	KGAF	
COc1ccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N(C)c1ccc(C(C)=O)cc1	169311736	PYRNQALKJPYGQH-UHFFFAOYSA-N	516.597	3.379	0	1	KGAF	
CN1CCN(C(=O)CC/C=C/c2c(CCCCC(=O)N3CCN(C)CC3)c(O)c3cccc(O)c3c2O)CC1	169716684	JGUFRKVVUDXYAI-RUDMXATFSA-N	538.689	3.011	0	1	KGAF	
CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C\C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C	255254505	OLPMWTXTIALTJI-OIJGFXDKSA-N	708.930	3.080	0	1	KGAF	
CC[C@@H](C)[C@@H](C(=O)N1CCN(C(=O)[C@H]([C@H](C)CC)N2C(=O)c3ccccc3C2=O)CC1)N1C(=O)c2ccccc2C1=O	299867030	PRGNYQYWUKCVLA-RGOSMPGBSA-N	572.662	3.079	0	1	KGAF	
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CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	299882585	QACNNDDMZFYFTG-WKKBNRPRSA-N	518.724	3.071	0	1	KGAF	
Cc1ccc2c(ccc3nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c32)n1	587045085	DMAHYFXHGCJPNL-QBVRBKIRSA-N	509.680	3.432	0	1	KGAF	
Cc1nn(Cc2ccccc2Cl)c(Cl)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288859	CGVQEOIXRSAFQV-ASLOLEGPSA-N	685.513	3.497	0	1	KGAF	
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COCCOCCOCCOCCC(=O)Oc1c(C)cc([C@@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1C	961950135	LQEZTPFEUORIPM-IXQHYERASA-N	719.832	3.076	0	1	KGAF	
CCOc1cc([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)ccc1OCC(=O)Nc1ccc(Cl)cc1	963225923	VZPIHGVIECKVEE-WOVHNISZSA-N	550.015	3.327	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC(=O)N3C)cc1	1857764035	HRNXBLXENLBDFN-IJOLKFQISA-N	589.711	3.022	0	1	KGAF	
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CC=C1CN2[C@H]3C[C@]45c6ccccc6N[C@@]4(O3)[C@H]2C[C@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC	2356671094	NPAPHJSGCRCHBM-FMUVZNLUSA-N	532.593	3.490	0	1	KGAF	
CC[C@H](O)[C@](C)(O)[C@@H]1OC(=O)N[C@H]([C@H](C)C[C@](C)(O)[C@@H]2O[C@H](Cc3ccc(OC)cc3)O[C@H]([C@H](C)C(=O)OC)[C@@H]2C)[C@@H]1C	2356697417	PWBFJVKVLXNVFZ-AMAANZGWSA-N	609.757	3.205	0	1	KGAF	
CC1(C(=O)N2C[C@]3(CC(c4cccc(NC(=O)COc5ccc(Cl)cc5)c4)=NO3)C[C@@H]2C(N)=O)CC1	13478976	BHCIDFDVSODKGW-RLWLMLJZSA-N	510.978	3.107	0	3	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCc2cnnn2CCCC1=O	61945959	BDQCUWSGKZTQJJ-RNHFSVANSA-N	508.623	3.120	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccccc1)C(=O)N2	756143	BDONYSQLGWGLMA-VSGBNLITSA-N	532.685	3.398	0	1	KGAF	
CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	771299	CLOGXEAWBXNXFJ-DEOSSOPVSA-N	554.688	3.252	0	1	KGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)C(F)(F)C(F)(F)F	13740200	BANIVQUQRTYNPA-STQMWFEESA-N	501.493	3.188	0	1	KGAF	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CNC(=S)N5CCN(c6cccc(C)c6)[C@H](C)C5)(O4)[C@H]3C2=O)cc1	15961207	KUDLOMTYVGBFDM-GPNLTBIZSA-N	516.667	3.202	0	1	KGAF	
O=C(NC[C@H](NS(=O)(=O)c1cccs1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1	26482108	VKBWHHDLZWUCHL-INIZCTEOSA-N	527.715	3.118	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)OCc1ccccc1	28759196	KWJAFFUEDWUZAR-PPGFEIEBSA-N	649.833	3.041	0	1	KGAF	
COc1ccc(N(C(=O)c2occc2CN(C)C)[C@@H](C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1	40395493	AZNZYQZNZJASCI-MZNJEOGPSA-N	513.566	3.383	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1	82199249	FXAZLJSXKLKZEZ-SFTDATJTSA-N	528.583	3.415	0	1	KGAF	
CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1csc(N)n1)C(C)C	95610927	PMLDFLLFDXVXNJ-AWWLJPPNSA-N	816.042	3.329	0	1	KGAF	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1nc2c3cnn(-c4ncnc5sc6c(c45)-c4ccccc4CC6)c3ncn2n1	95617280	UCIXGCWBAZUAJY-AYYXBPQESA-N	756.754	3.196	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C	95691551	HCZWFODQKFSZHJ-HHJKRLRDSA-N	508.619	3.005	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@H]1CN(C)S(=O)(=O)c1cccc(F)c1	95703187	QVNQHTMXBCFPJC-OSOCVKALSA-N	598.697	3.130	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)Cc1cncnc1	95708346	LMCYGWFVACRRKL-CEYNDMKZSA-N	514.623	3.183	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O	95771892	VFBXZESSZXKRAU-BXOOBUKZSA-N	597.709	3.477	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC1=O	95832807	STGWCSQNSTYFHE-IOKPGSKQSA-N	506.647	3.070	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O	95853437	LNOVPNDSNHOZQV-PHVLTXCSSA-N	619.737	3.096	0	1	KGAF	
CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)c1cccc(F)c1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95867810	VPMUVHDMQJJSFN-QHCPKHFHSA-N	529.634	3.199	0	1	KGAF	
COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1	95887094	VCZWBEHYTKZVKP-KAOJSAQUSA-N	573.495	3.007	0	1	KGAF	
N=C(N)c1ccc(COc2c(I)cc(C(=N)N)cc2I)cc1	96910513	DLVSVPCWVPNNFE-UHFFFAOYSA-N	520.112	3.043	0	1	KGAF	
CCC[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)NC2CCCCC2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939014	DYYWTRNGBYIDDH-BIYCFNCWSA-N	607.796	3.162	0	1	KGAF	
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cnc(SC)n1Nc1ccccc1	103217462	AWBMTDDJCTVDBH-UHFFFAOYSA-N	516.620	3.094	0	1	KGAF	
CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1	104330336	VDVHBDNGTRFYEB-NSOVKSMOSA-N	593.725	3.019	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	104454533	CESBLNRLWWVRKI-FREGXXQWSA-N	622.738	3.414	0	1	KGAF	
COC(=O)[C@@]1(C)CC[C@]2(C)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@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	169313719	JUACQQVUCVRADV-ANAYQEECSA-N	822.986	3.155	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NC2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	169345016	DCCLQXLDPZTXFQ-WDQCWCDWSA-N	917.236	3.293	0	1	KGAF	
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](NS(=O)(=O)c4ccc(C)cc4)[C@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169360819	YXZHXYPVCKMKCL-OGZJUBNGSA-N	861.963	3.022	0	1	KGAF	
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CC(C)(C)[C@H]1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)c(Cl)c1	169722428	YIEMWPRQKSUSTE-RBBKRZOGSA-N	570.064	3.353	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2ccc(OC)cc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)cc2)cc1	206325560	AJYZUIMBRBUFPQ-AJQTZOPKSA-N	609.727	3.333	0	1	KGAF	
COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N/C1=N/CC(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1	206900186	UVHKHTJWCYXSLC-PPZIYWBKSA-N	809.047	3.231	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@@H]3OCC[C@@H]23)OC2CCCC2)cc1	299806384	HROGQBIYFLWWNM-NIDMROIKSA-N	590.695	3.020	0	1	KGAF	
COc1cc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cn1	586910462	PATVAGVMVKQADG-XYMKLEGLSA-N	567.683	3.364	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587046213	ZQNZUFFVYCPAQS-VWYPKUQYSA-N	737.814	3.205	0	1	KGAF	
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CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCO3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203294	DVVXEODAGGHJEV-RHAZPMICSA-N	575.622	3.313	0	1	KGAF	
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CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C[C@H](C1)[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300971	DYHJYVSHXSTVIC-QGRTVQHPSA-N	804.846	3.207	0	1	KGAF	
Cc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1Oc1cccnc1	587301493	HUYNJZABBBRRQA-HJSWHDQHSA-N	629.618	3.133	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(C)C	587331705	QNZZCWZDOVMELT-NZMVORJMSA-N	896.894	3.083	0	1	KGAF	
O=C(O)[C@@H]1[C@@H]2Cc3nc4nc(O)nc(O)c4cc3[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21	587559518	ZARXGGMKRSAAMS-XQFWAAQXSA-N	510.506	3.410	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)N[C@@H](C)Cc2cc(Br)c(F)cc21)C(C)C	587720704	UGHHZCVRAGGDSM-JDTIUJPHSA-N	824.717	3.229	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1nc2ccccc2nc1Br	961778358	CNCJQGANUDCZSW-KYPHJKQUSA-N	588.462	3.173	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1cnc(S(=O)(=O)c2ccc(C)cc2)s1	961946128	BEXNLJVUJXVNJU-NSVAZKTRSA-N	618.737	3.065	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CO[C@@H]2[C@@H](OCc3ccccc3)CO[C@H]12	1772619928	PCNRNNDDIPEZBV-QWDLEPIUSA-N	521.614	3.472	0	1	KGAF	
CCCCO[C@H]1O[C@H](COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCC	1857621998	IAWQYZKYGRNTRW-ZTOCGXSNSA-N	718.834	3.387	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1	1911575688	AUTGDVUDNHXSHF-UHFFFAOYSA-N	571.633	3.357	0	1	KGAF	
C[C@@H]1CC[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]2[C@@H]1C	2356345876	CNLHARKNOPEQIC-GLXGRHQPSA-N	634.851	3.320	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5[C@H](O)C[C@@]43C)[C@]2(C)C1	2356380288	ZINJZSRETRVXCD-DPRXIXHQSA-N	650.850	3.001	0	1	KGAF	
CO[C@H]1[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](O)[C@@H]1O	2356399733	FYIQDIQLGDCPHD-SFPYUCCASA-N	534.690	3.110	0	1	KGAF	
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	2356561350	ZHAOPDSWWPYEJT-INVSNAKLSA-N	639.705	3.425	0	1	KGAF	
COC(=O)[C@](C)(O)[C@](O)(C[C@@H](C)CCC=C(C)CCC=C(C)CCCC1=CCN(CC(=O)O)C1=O)C(=O)OC	2356632452	BXUMMDVJUSSJPJ-ZRKWFTTGSA-N	551.677	3.317	0	1	KGAF	
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]21C)[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@](C)(C(=O)O)[C@@H]1CC3	2356651646	VFUFRGOQLXTACJ-UCHRENLZSA-N	652.866	3.245	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(C)C)C(=O)O	2356699633	CKWOHVUSCDADFR-WSKLTFMVSA-N	530.625	3.394	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O)C(=O)O	2356807360	WHFXVNGDVHVYFT-HZDAEMOUSA-N	806.018	3.067	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	66156460	ZPKIBRRZDOWINY-OUDXUNEISA-N	546.624	3.384	0	3	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)c(Cl)c4)cc3)[C@H](C)C2=O)nn1	72121307	JQXVNWQRTGIELY-GOSISDBHSA-N	582.510	3.435	0	3	KGAF	
COC(=O)[C@]12CCCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2	95599132	NTQFBMNBKSBSDE-UVDDSOTQSA-N	577.634	3.349	0	3	KGAF	
CCOC1=C2[C@H](c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1	95600876	IBTRMCOZBPJMBN-SQHAQQRYSA-N	544.633	3.400	0	3	KGAF	
CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	777833	IABNLNGWWCCTIJ-NDEPHWFRSA-N	597.720	3.485	0	1	KGAF	
COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1	4500088	RMZFBQCNGXIWOD-CLJLJLNGSA-N	515.610	3.270	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@]1(C2CCCCC2)Cc2ccccc2N1)C(=O)N[C@H](CC(F)F)C(=O)C(=O)O	13586360	YMOROWYLKHYOQE-GOHWNWGWSA-N	507.578	3.298	0	1	KGAF	
COc1cc(-c2cc(=O)c3c(OC(C)=O)c(OC)c(OC(C)=O)c(OC)c3o2)cc(OC(C)=O)c1OC	15271827	BSUKNALKLOXCOU-UHFFFAOYSA-N	516.455	3.270	0	1	KGAF	biogenic
CN1CCC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O	28002860	SNOAGTBFNMJEBZ-IIZANFQQSA-N	652.837	3.258	0	1	KGAF	
COc1ccc(Br)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nsnc5n4)CC3)CN(C)[C@@H]1C2	28949888	XWVDFPIISCHLLO-WHSLLNHNSA-N	557.518	3.241	0	1	KGAF	
CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C	29551167	OEXZXTUGINCGCT-BDTNDASRSA-N	555.619	3.406	0	1	KGAF	
COc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)c1	40874292	ZIKOEYNXIMAETC-VWLOTQADSA-N	516.594	3.322	0	1	KGAF	
COC[C@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)nc2N)n1	40875044	NVGCLOHABULKAE-JTQLQIEISA-N	502.457	3.197	0	1	KGAF	
COC(=O)CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O	66251592	IVUKHZADYZIVGE-UHFFFAOYSA-N	546.668	3.305	0	1	KGAF	
O=C(NCCN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)[C@H]1C[C@@H]1c1ccccc1	72139857	SZYKHOATMDIEMC-UXHICEINSA-N	530.410	3.491	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN3CCCC3)ccc1O2	82182321	KPXRCMYLHSXMBJ-XNMGPUDCSA-N	540.705	3.135	0	1	KGAF	
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](NC(=O)OC(C)(C)C)[C@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95541695	JDLLUOFFUJQDGY-VCVYQWHSSA-N	807.890	3.260	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)NC(=O)c3ccco3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	95604152	KWMIDKLESWEMPS-CPUMGYLUSA-N	566.588	3.314	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C	95612335	MLGIRVRCUGJSDP-XOXYRCQXSA-N	767.965	3.401	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C	95679279	OUNPTEWLOMIIMU-LGVUCKNBSA-N	531.694	3.284	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC(C)C)O2	95849743	DPHASUMHFAYXMZ-QZMQVMSPSA-N	544.653	3.134	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CC2)O3)cc1	95853637	NQSPYJKPVOPOOO-LJKQEARRSA-N	531.675	3.058	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC(C)C)O3)cc1	95857010	HJQIIGSKSQOFKI-OHUGHZGNSA-N	546.690	3.066	0	1	KGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1	95886247	NCLXJUWBJLBIJP-VPBXCIAMSA-N	514.022	3.155	0	1	KGAF	
O=C(N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	100788374	GQCWIZZVARXZGR-IJWMNQSSSA-N	547.516	3.192	0	1	KGAF	
NC(=O)C(=O)[C@@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)O[C@H]1C[C@@H]3CC[C@@H]1C3)C1CCCCC1)C2(Cl)Cl	101445100	GJIHPKAZFQTPQC-DQLRBPGISA-N	625.594	3.210	0	1	KGAF	
CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C	104380154	DTBDCEDZWUFCAO-MQIXYZICSA-N	544.693	3.220	0	1	KGAF	
COc1ccsc1C(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1	118795913	SHVUHXZKTMVSJM-UHFFFAOYSA-N	502.604	3.121	0	1	KGAF	
CN1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccccc2C(F)(F)F)C(=O)C1	143481969	ZIPCQCXAWKVYPQ-UHFFFAOYSA-N	530.511	3.455	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cnc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150534451	HHYKRIBHFNFXEL-BQYLNSIHSA-N	848.958	3.409	0	1	KGAF	
c1ccc(Nc2nc(NCCCCOc3nc(NCCN4CCOCC4)nc(Nc4ccccc4)n3)nc(NCCN3CCOCC3)n2)cc1	150600223	QCBSAMKKPJYTLU-UHFFFAOYSA-N	685.838	3.303	0	1	KGAF	
CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1	255264450	SGPRFOYBZDKKIH-VDDIETNGSA-N	636.867	3.290	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(OC)c(c2)/C=C\NC1=O	257752179	ZBSVQPVKCVFMBL-VKNXNYQISA-N	587.721	3.329	0	1	KGAF	
C/C=C/[C@H](NC(=O)OC(C)(C)C)[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	299808477	VARMQVXHTWHHLL-GFVSHXQASA-N	819.942	3.300	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O	299870531	WINHJGSRODWHJI-VVKYJGRVSA-N	735.971	3.323	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c(Cl)ncnc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906467	DKIDDUNSWODHAD-OPHROOCFSA-N	573.090	3.404	0	1	KGAF	
Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)ccc1Cl	586963963	SKWNCSGDCLGPGU-UHFFFAOYSA-N	554.076	3.098	0	1	KGAF	
COc1cncc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12	587181366	YVLHLWIBJYBZTJ-SNVBAGLBSA-N	536.111	3.124	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(F)c(Br)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288622	HMPQEPLGPRFZBW-ABPSVTMWSA-N	653.837	3.192	0	1	KGAF	
Cc1ccc(Cn2nc(C)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2Cl)cc1	587291261	NYLWMHMYTRXNBA-BSKNZGDFSA-N	665.095	3.152	0	1	KGAF	
Cc1ccc2cc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc2c1	587311820	WOHWZGFRSYWGPH-HJSWHDQHSA-N	600.620	3.273	0	1	KGAF	
CCc1ccc(-c2nc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cs2)cc1	587323228	YPYFEMVRTGETGW-PMZIPTTOSA-N	633.675	3.323	0	1	KGAF	
O=C(O)[C@@H]1[C@@H]2c3cc4c(O)nc(O)nc4nc3C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21	587556721	DBUPKUPBOHCKKN-PSVKNFIHSA-N	510.506	3.410	0	1	KGAF	
CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@@H]2CC[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=S)N[C@H]3C2)cc1	618016690	ZOEOGSIGPDSDRH-JRFVFWCSSA-N	579.723	3.127	0	1	KGAF	
C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1	653728652	AKYUFOZFLOQQQL-KWANZQSKSA-N	620.832	3.497	0	1	KGAF	
COc1cc(-c2nn(CCN3CCC[C@@H](N(C)C)C3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C	653891125	GPEVIRCIUJSMHZ-GOSISDBHSA-N	510.643	3.457	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1CC1(O)CCN(C(=O)c2ccc3ncccc3c2)CC1	961784505	KEAANIJPHILBIP-XFCANUNOSA-N	649.748	3.025	0	1	KGAF	
COc1ccc2c(c1)[C@@]1(C(=O)[C@H](c3ccccc3)O2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961953501	SRODXFPLCLBDHF-AOPZRVLYSA-N	619.674	3.333	0	1	KGAF	
C[C@]1(c2cc(Br)ccc2S(C)(=O)=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963667379	OECXMGJGTADSGB-WCYRKSIYSA-N	587.492	3.148	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]1(CCCC(=O)O)c1ccc(Cl)cn1	963699454	CDYUNLCZMMMPTL-UXWDXCIHSA-N	538.000	3.347	0	1	KGAF	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(O)c2c(c3c1O[C@@]1(C)OC[C@H](C)[C@H]1C3)O[C@@]1(C)OC[C@H](C)[C@H]1C2	1857632157	APKIWJZOICAWAS-AIIXUJHYSA-N	567.635	3.479	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2[C@@](O)(CC=C3C[C@@H](O[C@@H]4C[C@H](OC)[C@@H](O[C@@H]5C[C@H](OC)[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]6O)[C@H](C)O5)[C@H](C)O4)CC[C@@]32C)[C@]2(O)CC[C@@H](C(C)=O)[C@@]12C	2356564206	UVYJXMWZLBJDJM-MPKCUOHDSA-N	953.129	3.351	0	1	KGAF	
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](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	2356565286	UXWMRHWGZQOESZ-LYEQYSFCSA-N	822.046	3.026	0	1	KGAF	
COc1cc([C@@H]2OC[C@H]3[C@@H](c4ccc(O[C@H]5O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)c(OC)c4)OC[C@H]32)ccc1OC(C)=O	2356626767	IVTDVPBEFUNMCO-JRZXISEASA-N	730.716	3.166	0	1	KGAF	
COC(C)(C)[C@H](CC[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)C(=C3CC[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	2356729175	LDFQAHKOQAMTNF-TZNNMUDESA-N	767.998	3.445	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356786014	YNICLIHGWDJRJP-HEQNNBFXSA-N	557.695	3.321	0	1	KGAF	
C[C@H](CC[C@](C)(O)C(C)(C)C)[C@H]1CC[C@]2(C(=O)O)C3=C(CC[C@@]12C)[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]1CC3	2356807177	WFGKXRBMFYAVNZ-ZWRXEMKGSA-N	827.062	3.023	0	1	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C1CCCC1)O[C@@H]2C	203457861	XZHOYQCUHYGDGQ-JVGLITIGSA-N	584.710	3.365	0	3	KGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCN1CCOCC1	770441	YFRUHZMCMZPQEJ-UPVQGACJSA-N	532.435	3.397	0	1	KGAF	
CN(CCO[P@](=O)(O)CP(=O)(O)O)CCc1ccc(-n2cc(-c3cccc(O)c3)c3c(N)ncnc32)cc1	1907963	MNRKNYSOLOJVCY-UHFFFAOYSA-N	561.472	3.187	0	1	KGAF	
CCCCC[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	9211002	ZVYMCLIDNNTNCL-SIZDMZPNSA-N	534.606	3.090	0	1	KGAF	
CCc1cc(C[C@@H](NC(C)=O)C(=O)NCc2ccc(OC)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	14959593	BDYPBMLRCYCFPU-XMMPIXPASA-N	561.591	3.069	0	1	KGAF	
COC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)O	25990755	LZXTZCBHFMWPFD-UHFFFAOYSA-N	558.310	3.170	0	1	KGAF	
CN1C(=O)N(C[C@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C(=O)C1(C)C	26394481	WASBGWNGXLFKPA-OAHLLOKOSA-N	559.519	3.040	0	1	KGAF	
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(Cn4ccnc4)cc(=O)oc3c2C)OC1(C)C	26733813	JKWCEJPHEURABQ-POHJQOBCSA-N	537.569	3.098	0	1	KGAF	
Cc1cc(C(N)=O)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@@H]21	27192554	AYWGHSNBZDBKLH-UMSDEHEPSA-N	645.753	3.359	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)c4ccc(I)cc4)nn3)nc2n(CCC)c1=O	28567580	UPVLQJWLVAHWOP-UHFFFAOYSA-N	574.379	3.030	0	1	KGAF	
CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)OCC	29567771	JCVOQMKUHSUGEJ-VEXUSMLFSA-N	526.630	3.063	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(N3C(=O)NCc4ccccc43)CC2)C1	34804758	WYSKAEXCXYHGLH-DEOSSOPVSA-N	632.709	3.442	0	1	KGAF	
CCOC(=O)CNC(=O)C(=O)[C@@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)o1	49777300	AVYKWCONGMJUNB-FCHUYYIVSA-N	634.524	3.061	0	1	KGAF	
CCN1CCN(c2nc(N3CCN(CC)CC3)nc(N3[C@H](C(=O)OC)Cc4c([nH]c5ccccc45)[C@H]3c3ccc(OC)cc3)n2)CC1	49803690	NHBHJEXCMAJOAD-IGYGKHONSA-N	639.805	3.339	0	1	KGAF	
CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	82180654	JDVQWCCVFVVBMJ-YADHBBJMSA-N	500.640	3.290	0	1	KGAF	
Oc1ccc([C@@H]2Oc3c(c(O)cc4c3[C@@H]3c5c(O)cc(O)cc5O[C@](c5ccc(O)cc5)(O4)[C@H]3O)C[C@@H]2O)cc1	85511949	LQRHGTVFFPMWCG-TWEJZXOZSA-N	544.512	3.382	0	1	KGAF	biogenic,in-vitro
CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O	85766747	PUBXIIADYBXHSN-JKGPXQKWSA-O	800.916	3.471	0	1	KGAF	in-man
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C	95680628	QRICJNQKSXKMBF-RZQQEMMASA-N	564.652	3.453	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C	95687874	IQTMUVYLQOIYPF-RNHFSVANSA-N	525.650	3.225	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O	95833823	UVXAFLJBJDTYHD-BVFVYWQFSA-N	605.710	3.167	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1	95901493	SGAJFFANPLXWDT-OLTCJGHMSA-N	518.607	3.460	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCCN1CCCCC1	95901877	VIZOEWJOWGMLTK-JZEPBHRJSA-N	508.619	3.317	0	1	KGAF	
COc1ccc([C@@H]2c3sc(Nc4ccc(S(N)(=O)=O)cc4)nc3Oc3nc(C)[nH]c(=O)c32)cc1OC	103209521	CZXACKDNJGCENX-KRWDZBQOSA-N	527.584	3.229	0	1	KGAF	
CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O	104383049	LTVWNPRPCWUGGT-YQTDCCHMSA-N	505.059	3.468	0	1	KGAF	
O=C(NCC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)OCc1ccccc1	104497988	KBGFMCUZQJAQLF-AWCRTANDSA-N	559.663	3.382	0	1	KGAF	
COc1ccc(CNc2nc(N3CC[C@@H](NC(=O)c4cnccn4)C3)nc3cc(OC)c(OC)cc23)cc1OC	105130277	OTSBIHJYLLDFJG-GOSISDBHSA-N	545.600	3.075	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)[C@H](COC)N(C)C	143094253	XOJPXZWMZWFJFS-NRFANRHFSA-N	575.439	3.471	0	1	KGAF	
CS(=O)(=O)[C@@H](C(=O)NCCS(=O)(=O)Nc1ccccc1)c1nc2ccc(-c3ccnc(F)c3)cc2s1	145454185	AGYTWOLZIZMLHU-NRFANRHFSA-N	548.643	3.141	0	1	KGAF	
COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)CC(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@H]3C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)/C=C\[C@@H](C1)O2	169292649	JEHAMBABWZFXRB-DPAXJDCRSA-N	866.995	3.414	0	1	KGAF	
COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCC[C@@H]3C)C(=O)[C@H]24)cc1	169300903	PPPNUSSAPSVYSG-IRMPFITMSA-N	550.700	3.108	0	1	KGAF	
CC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1	169319468	DFEYLEJPVYHCDP-ZYADHFCISA-N	854.962	3.455	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C[C@H](C)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	169368136	YHFPPEJTHPISLW-JERGIUFESA-N	897.971	3.487	0	1	KGAF	
COC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC	169371441	KTXGACXSTRPXFW-BMUDVFRPSA-N	981.943	3.361	0	1	KGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3OCC3OCCO3)cc2)no1	169696420	BQPKHWXTNSWBQZ-XZOQPEGZSA-N	505.527	3.295	0	1	KGAF	
COCC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(F)cc3C)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12	224732641	KGCXJIYAQXLRMF-UHFFFAOYSA-N	580.642	3.392	0	1	KGAF	
CCOC(=O)c1ccc(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	253682345	HRKMZDYGQKUYOP-BSWWYRTNSA-N	688.733	3.485	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1O	255201894	CEMJRABGGWOEJQ-USLJWFFESA-N	634.851	3.463	0	1	KGAF	
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)C4=CC[C@@H]3[C@]2(C)C[C@@H]3OC(=O)C[C@@H](C)[C@@H]3[C@@]12C	255271137	UCWLUQHYUODTCX-FMGFWJDCSA-N	588.738	3.273	0	1	KGAF	
CCCN1CO[C@@H]2[C@@H](C)[C@@H]1[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O)[C@@H](C)[C@H](O[C@@H]1C[C@](C)(OC)[C@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O	299805049	GZXCXGYLXDXFCM-WRKOCKBYSA-N	789.061	3.293	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1)C(=O)c1ccccc1	299877866	HZJCZFPMCGIHJS-SSBOKUKZSA-N	543.664	3.227	0	1	KGAF	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)c1nc2c3c4c(sc3nc(C)n2n1)CCc1ccccc1-4	473084910	UVMBNXMIIZFLPV-QTMWPNOBSA-N	652.682	3.375	0	1	KGAF	
CN(C)C/C=C/C(=O)Nc1cccc(Oc2nc(N=c3[nH][nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1	473090691	ADAREYJDNCHIMX-KPKJPENVSA-N	527.633	3.119	0	1	KGAF	
COC(=O)c1cc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cn1	586943759	JRAPFPQMXNRKJU-SFHVURJKSA-N	510.620	3.112	0	1	KGAF	
Cc1c(C)c2cc(Cl)c(O[C@@H](C)[C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2oc1=O	587285866	OIZQYGDCYCCVJN-UUSPFVMFSA-N	711.116	3.499	0	1	KGAF	
CCCCCOc1cccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587309404	SQRBJTWTPKOIQN-PUJFXAHDSA-N	608.640	3.206	0	1	KGAF	
Cc1c([C@]2(c3cnn(C)c3O)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc(S(C)(=O)=O)c1C1=CCON1	587851881	XZFVDRXMOSITFN-SHZVTRLKSA-N	577.476	3.441	0	1	KGAF	
C[C@]1(c2cccc(S(=O)(=O)N3CCNCC3)c2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962642868	VEQFUGNDUIWWQA-WNJJXGMVSA-N	502.684	3.291	0	1	KGAF	
COc1ccc2c(c1OC)C(CCC(=O)O)(CCC(=O)O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963795326	CMWPRQPJPOWGHP-UHFFFAOYSA-N	508.527	3.378	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N6CC[C@H](N)C6)n5)CC4)cc3n2)cc1Cl	1857577470	DUBSLKPRXSNPIZ-SFHVURJKSA-N	535.052	3.326	0	1	KGAF	
O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N[C@H](CO)c1ccccc1	1857763191	MWUVKGXBEJSWSJ-HSZRJFAPSA-N	522.005	3.194	0	1	KGAF	
N=c1[nH]cc([C@@H]2c3[nH]c(=N)[nH]c3C[C@H](CNC(=O)c3[nH]cc(Br)c3Br)[C@@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1	2356339083	GJJKGKKNMPQKHM-CYVIZDSUSA-N	778.102	3.445	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O	2356441167	IHCHSKWJBBWPMX-NXQPERJSSA-N	686.847	3.157	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]34C)C2(C)C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356522459	IAPWMCFBEVZNPT-IZHJHWJJSA-N	823.030	3.151	0	1	KGAF	
CC(C)(O)[C@@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@@]3(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(=O)[C@]23C)O1	2356593227	BXULRKKHDGLDJA-VDGDOPKDSA-N	620.824	3.108	0	1	KGAF	
CC(C)[C@H](O)CC[C@H](C)[C@@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356608795	HYOCMBNXSGMCAY-ZAMANGLNSA-N	532.740	3.323	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCC(=O)N3CCCC3)c(=O)cc1[C@H](NC(C)=O)CC2	2356763882	WQPFYXMCGVMKSG-NOZRDPDXSA-N	626.776	3.135	0	1	KGAF	
C[C@H](CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356814077	BXGYARXZDLDHJA-VYACNZPCSA-N	548.769	3.226	0	1	KGAF	
CN[C@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](On2cc3cc[nH]c3c2-c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356831206	JNBDAYSQRVWNTD-WDVKFYDZSA-N	739.734	3.271	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@]23[C@H](C(=O)O)C=C[C@@H]3C2=C[C](N)NC=C2)c1O	2356850226	QZEPWYCWDDYSON-VBAHOAIRSA-N	750.866	3.141	0	1	KGAF	
CN[C@@H]1CCC[C@H](OC[C@]2(O)C[C@@]34C(=C2C(=O)O)C[C@@H](CC[C@@H]3C)[C@@]42CN(C(=N)NC3CCCCC3)CC[C@H]2CNCCO)C1	2356865657	WCVQTOLEHSLFSE-AZAHNMGTSA-N	629.887	3.233	0	1	KGAF	
CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1	38146056	HPQGLXNOUYVYBJ-UHFFFAOYSA-N	556.664	3.494	0	3	KGAF	
CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O	66166548	CFKXLZMHZOCZAV-QLRZCLCASA-N	558.716	3.485	0	3	KGAF	
CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1	787003	GNMZOQXSUJEYJR-WUFINQPMSA-N	528.653	3.318	0	1	KGAF	
CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	789529	NJORNUQFNUYVJL-JWQCQUIFSA-N	538.689	3.473	0	1	KGAF	
Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Cl)ccc1Cl	13487245	FMDGPTPTPGJYJM-UHFFFAOYSA-N	504.359	3.118	0	1	KGAF	
Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4ccc(F)cc4F)cn3C)cc2)cc1C(=O)NCCN1CCOCC1	26169216	ZVHQATXMFGJXIH-UHFFFAOYSA-N	633.656	3.461	0	1	KGAF	
N[C@H](Cc1cc(I)c(Oc2ccc(O)c(C(=O)O)c2)c(I)c1)C(=O)O	27620023	NEQNNMIRPRDTGX-GFCCVEGCSA-N	569.089	3.046	0	1	KGAF	
CS(=O)(=O)c1ccc(CNCCCNCCCCCCCNCCCNCc2ccc(S(C)(=O)=O)cc2)cc1	27642938	XJCJLQLPALOHGS-UHFFFAOYSA-N	580.861	3.283	0	1	KGAF	
COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1	38147140	IOOKOVSIRAEBPQ-NRRUCQAHSA-N	550.700	3.109	0	1	KGAF	
CCN1CCC[C@@](O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5cnc6c(c5)CCC6)c4n3)c2)C1	44351034	MOUZVKTYPISKNR-PMERELPUSA-N	555.639	3.003	0	1	KGAF	
CN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1	45255313	BYCDZWGPIIHWFV-UHFFFAOYSA-N	515.597	3.195	0	1	KGAF	
Cc1cccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2nnc(-c3ccccc3)o2)c1	49937615	OWDMJCWVIPKMAB-HRNNMHKYSA-N	668.817	3.163	0	1	KGAF	
COC1CCN(CCCOc2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)CC1	58661041	NKTVDQCCLDNZCS-UHFFFAOYSA-N	504.631	3.469	0	1	KGAF	
CC(=O)Nc1ccc(CN2CCC[C@@H](n3cc4c(n3)CCc3c-4sc(NC(N)=O)c3C(N)=O)C2)c(F)c1	66098788	UCUDBOVWZTVKCJ-MRXNPFEDSA-N	525.610	3.234	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82219782	GYJAHYPWOSBOEC-RJGXRXQPSA-N	505.681	3.443	0	1	KGAF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1	95540162	ZYGIFIRYFGLRTN-MEBUQTMISA-N	852.002	3.487	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1cnccn1	95711399	PYTNMJPAALFGKU-ULHDMIHQSA-N	501.587	3.034	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)O3)cc1	95832643	LRVBMWIPYPVUEO-CMSZEEODSA-N	639.837	3.483	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95847536	IRMPOCWSMNNYEQ-DRGJWEBESA-N	623.700	3.306	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1	95850706	XVYOOKZSJKWNFH-ZTNZZFSWSA-N	599.692	3.456	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95855581	BIWNHCYYAWPRMW-BCDQWZCSSA-N	635.736	3.176	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95859436	XCQWCPCQWMBPNF-PHVLTXCSSA-N	619.737	3.476	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O	95918955	BVFLIUGCQWUBKI-JVPQJAOESA-N	574.623	3.164	0	1	KGAF	biogenic,in-vitro
CCC[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)C2CCCCC2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939026	CAJVQVFEGDLVKC-BIYCFNCWSA-N	592.781	3.226	0	1	KGAF	
C[C@H]1CC[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)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@]1(C)O	100782362	RRIMLWHUVCZACL-IOCJCCEBSA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
CC(=O)O[C@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccco1	100950142	ZIJTXZAMPUCYSG-UYBZVSCMSA-N	574.579	3.216	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2	101679495	YLBAJFNJBXXSBQ-MWSHRMMRSA-N	593.184	3.313	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)NCCCN2CCN(C)CC2)cs1	104951264	DYERMEKQESPLSU-VWLOTQADSA-N	565.740	3.278	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)c3cnccn3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	105120606	VGWWZWBKGLOVPX-UHFFFAOYSA-N	547.616	3.341	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4ccc5[nH]nnc5c4)C3)nc(NCCCOC(C)C)c2cc1OC	105133234	GOQCDDFPMYHCBP-GOSISDBHSA-N	534.621	3.154	0	1	KGAF	
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cncc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12	145626780	DRIMAFXWWITGAX-GTJCPKOCSA-N	553.462	3.137	0	1	KGAF	
Nc1nc(-c2nc(N)[nH]c2/C=C/CNC(=O)c2cc(Br)c[nH]2)c(/C=C/CNC(=O)c2cc(Br)c[nH]2)[nH]1	210995117	NONRPUUUJKRMOY-ZPUQHVIOSA-N	618.294	3.032	0	1	KGAF	
C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2[C@H]3CC[C@H]2COC3)n1	253776905	CKBQNLZZMPQJMA-AIGMYPEUSA-N	615.739	3.067	0	1	KGAF	
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(CO)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C	255230216	LXXFDFNZMAGSJN-HKQDSWGNSA-N	638.883	3.297	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCc1ccccc1	299874662	BTDWHLUKVZBAOJ-FCEKVYKBSA-N	551.684	3.199	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205218	NWEOFWLQMDRQAB-KLHYBKMASA-N	546.628	3.288	0	1	KGAF	
CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(C2CC2)n1	587232191	NFDPREJNUZUKSD-UHFFFAOYSA-N	520.634	3.277	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](C2(COc4ccccc4Br)CCC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281231	BKRABHLRKBWNMS-JQEKMVKZSA-N	685.520	3.276	0	1	KGAF	
CCOC(=O)/C=C\c1cc([C@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C	587299439	TYJLFXQDEDJBPL-MPRVUKLUSA-N	713.736	3.063	0	1	KGAF	
CCOC(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305305	AXGJZTKFYIPZTJ-DZZZIPSPSA-N	684.694	3.412	0	1	KGAF	
CC(C)[C@]1(c2ccc(Cl)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315938	BWMWZMQGPTWRTK-KBEWSOKWSA-N	605.061	3.162	0	1	KGAF	
CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCNCC3)nc21	587726788	KQSLFXGXGGUSNI-YEBMWUKDSA-N	534.405	3.118	0	1	KGAF	
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@H](c2ccc(F)c(C(=O)NCCc3ccncc3)c2)NC(=O)N1	653829437	GJTSGDBPSODHKH-DEOSSOPVSA-N	513.533	3.336	0	1	KGAF	
Cc1ccc(Cn2cc([C@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)ccc2=O)cc1	963665218	GNMOVPWMNYSSLA-XEVVZDEMSA-N	537.616	3.408	0	1	KGAF	
CC(C)(O)c1cn(Cc2nnc(-c3cc(S(N)(=O)=O)c(SCc4ccccc4)cc3Cl)o2)nn1	1772610189	FIGRCDQQHWEHRF-UHFFFAOYSA-N	521.024	3.197	0	1	KGAF	
COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3cccc(C)c3)NC(=O)c3ccccn3)C2)cc1	1857589167	ZRBXIFOHUOSQFS-SPQIZYAFSA-N	823.838	3.348	0	1	KGAF	
COc1ccc(-n2cc(C(=O)N[C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@H]34)OCO5)nn2)cc1OC	1857775117	NPFUCRWOKCKMEN-XNIDFOTDSA-N	644.637	3.445	0	1	KGAF	
CC=C(CO)C(=O)O[C@H]1Cc2c(c([C@H](Cc3cccc(O)c3)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C	2356315329	NYFZZBLEDRKHMD-RDGATRHJSA-N	602.640	3.443	0	1	KGAF	
CNC(=N)N[C@@H]1CCCC[C@@H]1CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O	2356391877	GPERPCRUBOYRQQ-PEISPCAHSA-N	518.699	3.221	0	1	KGAF	
CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C	2356488474	NXDYHYDLOHUSEW-QOROKTQJSA-N	510.627	3.095	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)N(C)C)Oc2ccc(c(O)c2)C=CNC1=O	2356516553	BDUCPJSCCUTOTA-CXTJZSRYSA-N	647.817	3.076	0	1	KGAF	
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)CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]12CO	2356646681	LXXFDFNZMAGSJN-OSZXEZQGSA-N	638.883	3.297	0	1	KGAF	
COc1cc(C[C@@H]2CO[C@@H](c3ccc(OC(C)=O)c(OC)c3)[C@H]2CO[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)ccc1OC(C)=O	2356677779	IKCARCQMVRQWIG-LWMNVZSOSA-N	774.769	3.201	0	1	KGAF	
O=C(O)[C@@H]1[C@@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(CC2=NCN=C2)c1	2356824812	GZBCURZTNDFENI-AWRSUELCSA-N	755.821	3.191	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H](C(C)C)NC1=O)C(=O)O	2356865625	WCRCHLPWAKAILY-HHGLWXJTSA-N	868.111	3.115	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c(OC)c1OC	4381987	SAATWQAFLLBOIN-LMMOICTFSA-N	540.657	3.435	0	1	KGAF	
CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1ccc(C(=O)O)cc1	27744128	DMYQQPUOQMOFJU-RPBOFIJWSA-N	545.592	3.298	0	1	KGAF	
Cn1cnc(CN2C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c3cn(C)cn3)Cc3cc(-c4ccccc4)ccc32)c1	28816035	YQQBUQIZESULHZ-SANMLTNESA-N	575.739	3.358	0	1	KGAF	
COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCCS(=O)(=O)c2ccccc2)c1	28968549	JPMKQIPORISWAS-RRPNLBNLSA-N	510.656	3.127	0	1	KGAF	
CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1	34873426	UGUFEFMMJARSLS-UHFFFAOYSA-N	528.719	3.247	0	1	KGAF	
COc1ncc([C@H]2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)c(OC)n1	42989203	OVPKOULLSONDRW-YHZGQTRVSA-N	582.621	3.035	0	1	KGAF	
Cc1c(C)[n+](C)c(SCC(=O)CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)O)n1C	44351089	AFLHLTHTOCMPIL-UIOOFZCWSA-O	581.715	3.015	0	1	KGAF	
CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN2CCOCC2)cc1	72113552	WBNPYSMFOWAVRQ-KYJUHHDHSA-N	543.664	3.151	0	1	KGAF	
CC(C)(CC(=O)NC1[C@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(Cl)c1Cl	72318581	IRHKQJRBRIKOTP-XSYQIDFDSA-N	502.464	3.237	0	1	KGAF	
O=C(O)CC[C@@H](NC(=O)c1ccc(COc2ccc(/C=C3\SC(=S)N=C3O)cc2OCC(=O)O)cc1)C(=O)O	73197412	QUMXFGAXVWEZJR-DZGUVLCISA-N	574.589	3.106	0	1	KGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)nn1C(=O)NCc1c(Cl)cccc1Cl	82154693	TXCCZOVMNKSYFQ-UHFFFAOYSA-N	505.410	3.429	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC	82236396	QQMGFEZRLWLBCZ-JWQCQUIFSA-N	526.703	3.363	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2OC(=O)N3CC)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95550850	DANXNRBUVISVSZ-PQRGOUCQSA-N	773.958	3.358	0	1	KGAF	
COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95731957	HYQDYNVKVXEYDN-QYWGDWMGSA-N	556.479	3.390	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1	95893160	WOMWNJCZYVCUPK-RSEQLOHWSA-N	509.603	3.377	0	1	KGAF	
CCc1cc2c(=O)n(CCN3CCOCC3)c(=O)n(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3F)c2s1	96169968	WDPSSMZDCIMVDE-UHFFFAOYSA-N	577.638	3.317	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@H]([C@H]4CC[C@@H]3C4)N(Cc3ccc(F)c(F)c3F)C1=O)N2	102022391	DZBBRFNKHHUSAM-YHNLMFTJSA-N	596.609	3.257	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CO)CSCNC(C)=O)cs1	104943620	NKMSUKMDXUCFBM-IBGZPJMESA-N	543.671	3.117	0	1	KGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3ccc(I)cc3)cs2)CC1	105225775	NPYDEJWKRYWAMH-MJGOQNOKSA-N	570.453	3.091	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(C)(=O)=O)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	150588723	JUOXCHYNLBCSIN-LQZKXZFMSA-N	655.836	3.183	0	1	KGAF	
CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OC[C@H]5NCC[C@@H]5O)ccn34)c12	169706561	UCDXTHJWKIANGF-BVAGGSTKSA-N	525.613	3.352	0	1	KGAF	
NC(=O)c1ccc2nc(C(=O)N3CCC[C@@H]3c3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)cn2c1	220407138	CKEXZMBJWAXMNT-WIOPSUGQSA-N	599.717	3.309	0	1	KGAF	
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCCC5CCNCC5)CC4)CCC3)CC2)cc1	253849769	DCRMWXPALBAKDE-QRRGNZNSSA-N	726.924	3.291	0	1	KGAF	
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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](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	2356565285	UXWMRHWGZQOESZ-JYWMWOQOSA-N	822.046	3.026	0	1	KGAF	
CCC(=O)O[C@@H]1CC[C@]2(C)C3=CCC(=CC(=O)OCCN(C)C(C)=O)[C@H](C)[C@@H]3[C@H](O)C(=O)[C@H]2C1(C)C	2356679206	KMOSFRBXYASUAR-PPXOFIJTSA-N	503.636	3.225	0	1	KGAF	
Cc1cccc2c1NC(=O)CN([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O	786841	OXNGHJFGCOUOOP-GDLZYMKVSA-N	526.637	3.038	0	1	KGAF	
CC(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(C)C)C(F)(F)F	3942929	JLERPDMTDCLJGL-FREDPBAWSA-N	624.657	3.014	0	1	KGAF	
CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	4381250	OYPOSKNVCSRIHL-LJWNLINESA-N	551.684	3.497	0	1	KGAF	
Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(N(CC(=O)O)S(=O)(=O)c3cccc4cccnc34)ccc21	6183373	ZHXGXULYUZVCBR-UHFFFAOYSA-N	543.609	3.298	0	1	KGAF	
COc1ccc([C@@H](CC(=O)O)NC(=O)[C@]2(C)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1	13438561	NDTSMDJDMBJXNX-NQIIRXRSSA-N	501.388	3.487	0	1	KGAF	
N=C(N)NCCC[C@H]1NC(=O)N([C@H](Cc2cccc3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O	26264176	JIMRCJBXXYUAMO-VSGBNLITSA-N	566.706	3.441	0	1	KGAF	
CO[C@]12CCCC[C@@]1(OC)O[C@@H]1[C@H](O2)[C@@H](OCc2ccccc2)[C@H](OCC(=O)O)O[C@@H]1COCC(C)C	27637069	QEHUKKQTQIYBMJ-FAPMZXSWSA-N	524.607	3.114	0	1	KGAF	
C[C@@H](N[C@@H]1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](N)Cc2cccnc2)CC1	28349641	BBEOTSQQEUXWMQ-KCHDQCRPSA-N	618.226	3.084	0	1	KGAF	
O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc2ccccc2c1	28711612	FKLLTKQRAVLCLW-GDLZYMKVSA-N	556.707	3.448	0	1	KGAF	
CNc1cc(C(=O)NCC(=O)N[C@@H](CNCc2ccc(C)cc2C)C(=O)NC(C)(C)C)cc(C(F)(F)F)c1	28952456	UGCKLKBKXFXRGZ-QFIPXVFZSA-N	535.611	3.283	0	1	KGAF	
CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C	29480538	LARLJDMEHWHSJU-RPZAWWRESA-N	737.961	3.211	0	1	KGAF	
C[C@]12CC[C@H](N(OCc3ccccc3)O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	49949642	FZGXQJRMJZUFNN-YIFKGFIUSA-N	627.775	3.416	0	1	KGAF	
CNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4CCN(C)C)cc2)cc1	72113324	YHQOIYFBOITSKD-LOYHVIPDSA-N	605.780	3.003	0	1	KGAF	
CCN(CC)CCCNc1nc(N2CC[C@@H](NC(=O)c3ccncc3)C2)nc2cc(OC)c(OC)cc12	82119280	FWTMHJXPKNSDSP-HXUWFJFHSA-N	507.639	3.195	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC	82236658	AVKHLPOAWKOADK-IRLDBZIGSA-N	525.115	3.109	0	1	KGAF	
COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N[C@@H]2CO[C@@H]3[C@H](OCc4ccccc4)CO[C@@H]32)cc1	84731312	UDXYBMNZFPDDSW-LARDEZPBSA-N	514.578	3.334	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95754896	KBRRRDVLUIKFOK-XXAUWVGASA-N	559.752	3.090	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95825884	UKZBJNHKAOTMEH-YHGPEZAFSA-N	560.651	3.313	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95834062	DPCJYFXLXUKVAP-HKARXFIJSA-N	550.077	3.229	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95854106	LKJDRHKGWARNGG-GTQRCTGISA-N	513.595	3.024	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)c3ccncc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95860480	RWCQFJGOOHAVAK-YYULODDRSA-N	564.643	3.252	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95862440	ISYFMJXYMJMUKD-UAVUOLJFSA-N	550.077	3.229	0	1	KGAF	
CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21	95892343	FVXBGMBMLZPPSG-PBEJRMEISA-N	559.538	3.076	0	1	KGAF	
CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(=O)c1=O	101127188	XCIQTOHNVSUVGY-UHFFFAOYSA-N	503.386	3.098	0	1	KGAF	
Cc1ccc(CN(CCO)CCO)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3cnn(C)c3)n2)cc1	103264901	FNSGMAUTYHAFEX-UHFFFAOYSA-N	515.618	3.276	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](CCCCN)C(=O)N2	104338580	JUCJUMUZJMIKAN-CPBHLAHYSA-N	643.785	3.245	0	1	KGAF	
CN(C)c1nc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@H]3C2)cc(C(F)(F)F)n1	116823854	LYNRSBWPIBHOAS-HUUCEWRRSA-N	501.488	3.366	0	1	KGAF	
COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3[C@H](OC(=O)c4ccccc4)[C@H](OC(C)=O)[C@@H](C2)N3C)cc(OC)c1OC	165563694	GNYNJIIKCOEBRO-WAAUHHLPSA-N	539.581	3.271	0	1	KGAF	
CCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC	169307889	VXIRPYGXKOYQAH-ZWCMHFEMSA-N	834.102	3.045	0	1	KGAF	
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	255208481	DWRNAOSTOKJIJG-OJAQWAFBSA-N	659.817	3.276	0	1	KGAF	
COc1cc([C@H]2CC(c3ccc(Br)cc3)=NN2C(C)=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C	299858572	DVANZQDCLISDBG-LJQANCHMSA-N	581.427	3.232	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c1	299887103	YHILDMDMXCKIAX-GGBSJPMNSA-N	512.647	3.460	0	1	KGAF	
CCN(CC)[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@@H]21	473095041	XAEGUOLENLYQPN-RWIUVVJRSA-N	633.808	3.122	0	1	KGAF	
COC(=O)c1ccc(Oc2ccc3nc(C4CCN(C(=O)NC5CCN(S(C)(=O)=O)CC5)CC4)[nH]c3c2)cc1	586955794	MYQUGOMHNVHRPR-UHFFFAOYSA-N	555.657	3.455	0	1	KGAF	
COCOc1cccc([C@@]2(c3ccc(Cl)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587284302	FUIZATQEEHTCBL-NVGCTPTOSA-N	693.101	3.476	0	1	KGAF	
CC(C)c1ccc(C[C@H](C)[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309467	CIWJARSWNNDRQT-FTZNDQLNSA-N	606.668	3.267	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@H]4CO[P@@](=O)(O)O[C@H]43)n2NCc2ccccc2Br)cc1	587939452	DPBAWZRKLYIQQS-VWCZHNDWSA-N	771.522	3.412	0	1	KGAF	
COC(=O)c1cnn2c1C[C@]1(C=C2)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963806236	FXPYRMIWMCEEAB-GDLZYMKVSA-N	526.549	3.358	0	1	KGAF	
NC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(OCCN5CCCC5)cc4)n3)CC2)cc1	1857567304	QNMHGJIIBIZWQJ-UHFFFAOYSA-N	530.633	3.148	0	1	KGAF	
CC1(C)CC(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CC(C)(C)N1[O]	1857636075	XPNLFBOZXKNXMP-UHFFFAOYSA-N	513.590	3.437	0	1	KGAF	
CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCOCC6)nc5)cc4c32)C1	1857744668	VPDXJJPDPZRHON-SZPZYZBQSA-N	503.603	3.401	0	1	KGAF	
CN1CCN(c2ccc(Nc3ncc4nc([S@@](=O)Cc5cccnc5)n(C5CCOCC5)c4n3)cc2)CC1	1857756296	OVDJDCRHUQMGSP-LHEWISCISA-N	532.674	3.376	0	1	KGAF	
CC(C)(O)COc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1	1857763854	AUTGNDRENPBZKA-VQTJNVASSA-N	528.499	3.394	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c4cc5c(c3O[C@@H](Cc3cccc(c3)Cc3ccc(O)cc3-4)[C@@H]21)NC[C@]1(O5)O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356468742	ORKWDYYCDUGSFP-FGHXTEDTSA-N	697.693	3.268	0	1	KGAF	
CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@]4(C)C5=C(CC[C@H]4C3(C)C)[C@]3(C(=O)O)CC[C@H]([C@H](C)CC[C@](C)(OC(C)=O)C(C)C)[C@@]3(C)CC5)O[C@H](CO)[C@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	2356505990	WMOIUTVCNAQFAG-WJCGZSOTSA-N	896.125	3.348	0	1	KGAF	
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	2356541204	GHHJKYMMPLYQAF-QPKZETGLSA-N	568.586	3.223	0	1	KGAF	
CO[C@@H]1C=C(C)C[C@H](C=CC=CBr)OC(=O)[C@H](C)[C@@]2(O)C[C@H](O[C@@H]3O[C@H](C)[C@H](OC)[C@H](O)[C@@H]3OC)[C@@H](C)[C@@H](C1)O2	2356681292	PEEGMFDJRIRCQO-WCUOJRIBSA-N	633.573	3.389	0	1	KGAF	
Cc1cc2c(c(O)c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1O)O3)C(=O)C[C@](C)([C@H]1OC(=O)C[C@H]1C)O2	2356726572	XPCAPFZNSNDTQW-QHPKHSEVSA-N	566.559	3.149	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O	2356730048	BWYZQULZQRITFO-PCYHVKPNSA-N	631.818	3.370	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	61947703	LKJDRHKGWARNGG-SMASLZHESA-N	513.595	3.024	0	3	KGAF	
CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1CCc1ccc(O)cc1	95570092	CAUMVWLEAYQLEC-UIOOFZCWSA-N	554.732	3.098	0	3	KGAF	
COC(=O)C1=C(C)N=c2s/c(=C3/C(O)=Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccccc1	2697385	OMOYNYMNDRAHLA-GHNGSUTGSA-N	510.369	3.143	0	1	KGAF	
Nc1ccccc1CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	4229615	TWLPVQIFFGITIA-AHWVRZQESA-N	522.646	3.378	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O	13861397	NFWGGZOXEYJKCJ-JLCRNFDHSA-N	515.692	3.213	0	1	KGAF	
COc1cc(C)c2c(c1C)Oc1c(c(COC(C)=O)c(OC(C)=O)c3c1[C@@H](OC(C)=O)OC3=O)OC2=O	14514385	KFSMBYMSHLKNBJ-VWLOTQADSA-N	514.439	3.357	0	1	KGAF	biogenic
CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCN3CCOCC3)cnn2-c2ccc(F)cc2)CC1	20575563	KQHOHEQLPZTLKW-UHFFFAOYSA-N	501.603	3.188	0	1	KGAF	
CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1[C@H](C(=O)O)CC[C@@H]1C(=O)O	26733017	MMDIKOPVRPYPJW-ROTHAIHRSA-N	514.619	3.052	0	1	KGAF	
O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCCCC1	29128134	UIMMMRXEOXHKFQ-GRXQJBFDSA-N	614.897	3.045	0	1	KGAF	
CC(C)(C)CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1	45364570	KHDHNZYGEGHHJX-QHCPKHFHSA-N	524.618	3.429	0	1	KGAF	
COc1c(N2CCC[C@H](N(C)CCN3C(=O)C(=O)c4cc(F)ccc43)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	58655420	XQPVMRWAXMNZAC-SFHVURJKSA-N	580.588	3.452	0	1	KGAF	
CC1(C)CN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC[C@@H]1CNS(=O)(=O)C(F)(F)F	64528469	LDUJMRHXJPYKFT-QGZVFWFLSA-N	611.661	3.493	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82198319	SMDRKWMUODJDQR-CWLOZIPZSA-N	526.630	3.362	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82200100	HAJHZOYYTJVUBV-UIOOFZCWSA-N	509.647	3.302	0	1	KGAF	
CCOC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(-c3ccn[nH]3)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1	84689839	GTCZQLNLHHVOGC-ISQVQVINSA-N	603.548	3.135	0	1	KGAF	
COCCO[C@@H]1CCN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C1	95552167	DIZTWKKXOXSRQF-LJQANCHMSA-N	522.635	3.331	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CC2)O3)cc1	95853638	AMGARPWWDIXOQR-XMERXJNXSA-N	515.676	3.358	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95856882	JERPMGAIBJFJKP-IPVFLDMMSA-N	539.677	3.351	0	1	KGAF	
CCCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3OCC(=O)c3ccccc3)[C@H]2OC(C)=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	96902791	IZYFKQMOSHSUCE-NZCDNRJWSA-N	828.993	3.422	0	1	KGAF	
CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2CCCCN)cc1	104330572	QZUJJMHENUBGKJ-SICUDWHYSA-N	577.770	3.398	0	1	KGAF	
NCCCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	104349887	NBFAPVXZNNTWIE-IZLXSDGUSA-N	549.716	3.129	0	1	KGAF	
COc1cc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc(OC)c1OC	104478713	YFXMPZCKMZZKLI-UIOOFZCWSA-N	575.662	3.287	0	1	KGAF	
CC1(C)c2cc(OC[C@@H](O)[C@H](O)CO)ccc2C(=O)c2c1[nH]c1cc(C(=O)Nc3ccccc3)ccc21	116890113	FEWKGOFVLCDTPS-DNQXCXABSA-N	500.551	3.383	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	165665977	IAMGHHWAHBPUMU-NYXJJKRYSA-N	675.893	3.447	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	165787959	LLZXFIZWHFAINQ-CONSDPRKSA-N	756.967	3.343	0	1	KGAF	
CC[C@H]1CN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@@]1(CN)OC	169699538	LGMQSUJVMIUXBJ-NPMABZOXSA-N	505.595	3.237	0	1	KGAF	
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]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCc2ccccc2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO	253852698	MYLNHSCLCOKXLD-QAESEAJFSA-N	847.100	3.307	0	1	KGAF	
C[C@@H]1CC[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)(C)[C@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O	257534788	RRIMLWHUVCZACL-WSWXTJMYSA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(C[S@](C)=O)cc2F)cn1	299821931	CMPJIODIHHCIRU-ZRHYVDPJSA-N	514.505	3.190	0	1	KGAF	
C[C@@H]1C(O)=N[C@H](CCCNC(=N)N)C(O)=N[C@@H](Cc2ccc3ccccc3c2)C(O)=NCC(O)=N[C@H](Cc2ccc(O)cc2)C(=O)N1C	328577278	DOIPLWFMCRABRU-MDPVMDPHSA-N	658.760	3.386	0	1	KGAF	in-vitro
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2ncc[nH]c-2n1)OCc1ccccc1	587224620	PJBKBBLYFGXVNI-UIOOFZCWSA-N	577.645	3.186	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Br)cc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281177	AATPKDYUKNZALY-RNPBDUJBSA-N	635.847	3.053	0	1	KGAF	
Cc1nc2ccc(C(=O)O)cc2c(Cl)c1CC[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292621	XCWRAXHUASQGEX-WKXXMIBBSA-N	708.116	3.496	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC(=O)c1ccccc1F	587293541	JJYULIJTBDIPMN-DPCMOAADSA-N	690.629	3.004	0	1	KGAF	
Cc1ccc(-c2cccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)o1	587316592	QSSWNGBGIWRRRC-PUJFXAHDSA-N	602.592	3.206	0	1	KGAF	
Cc1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)cc1	587317962	ZEOMUDFDMOJPGA-PUJFXAHDSA-N	602.592	3.206	0	1	KGAF	
CC(C)OC(=O)C1(N[P@@](=O)(OC[C@H]2O[C@@H](c3cnc4c(=N)nc[nH]n34)[C@](C)(F)[C@@H]2O)Oc2ccccc2)CCCC1	1772647929	JBSLPJCTYBVGNM-AFUNRGRJSA-N	592.565	3.124	0	1	KGAF	
C=CC(=O)N1CCN(c2nc(O[C@@H](C)CN(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1	1857564598	AIOXZPSWYRPAGS-FQEVSTJZSA-N	516.646	3.062	0	1	KGAF	
COC(=O)[C@@H](NC(=O)CCC(=O)Oc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC)C(C)C	1857766114	QDFUEVGLMLFJHD-KERYWQKISA-N	585.650	3.286	0	1	KGAF	
CO[C@H](C[C@H](C)[C@H](O)C=CC=CCNC(=O)C(C)(C)[C@H](O)C(C)=CC=CC=CCc1cnc(C)o1)[C@]1(O)[C@H](C)C(=O)N(C)[C@@]12C(=O)O[C@@H]2C	2356411893	AIFNQWJNODEFQR-GSFFQEMUSA-N	683.843	3.125	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c([C@@H](CCCO)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C	2356531704	JCBDWRRBOHDFJS-GHTZIAJQSA-N	538.597	3.294	0	1	KGAF	
CCC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)[C@@H](C)CC)[C@@]3(COC(C)=O)[C@@H](OC(C)=O)C[C@H]4[C@@H]([C@H]3[C@@](C)(OC(C)=O)C(=O)[C@@]2(O)C[C@H]1C)C4(C)C	2356712343	ZOCMJFMKJRSTTD-QSZURPHHSA-N	650.762	3.331	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@@H](C[C@H](O)[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@@H]34)C5=O)C2)O[C@H](C)[C@H]1O	2356733314	OOROMEHRXBCUBC-BCADXQNTSA-N	532.674	3.318	0	1	KGAF	
O=C(OC[C@H]1O[C@H](Oc2ccc(O)cc2COC(=O)c2ccccc2O)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1O)c1ccccc1	2356745724	SBSXTICCNYYAOX-LNVHHCMDSA-N	630.602	3.363	0	1	KGAF	
COC(=O)CCCNC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C	2356762749	RCZHZRZBILOAKM-DFHRPNOPSA-N	583.682	3.369	0	1	KGAF	
CN[C@@H]1CCC[C@H](OC[C@]2(O)C[C@@]34C(=C2C(=O)O)C[C@@H](CC[C@@H]3C)[C@]42CN(C(=N)NC3CCCCC3)CC[C@@H]2CNCCO)C1	2356865661	WCVQTOLEHSLFSE-YZNCCREWSA-N	629.887	3.233	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc2ccccc12	61945585	BDQCUWSGKZTQJJ-FHAGJXEFSA-N	508.623	3.120	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	777731	LWECFOXFEILPSA-MUUNZHRXSA-N	548.684	3.002	0	1	KGAF	
CCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NCc1ccccc1	14946708	MEZXDYQEWYAFNS-PBWSGDRGSA-N	643.826	3.278	0	1	KGAF	
O=C(O)C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccnc1	26735941	OORCGJRAVZCRTO-REWPJTCUSA-N	501.543	3.088	0	1	KGAF	
COC(=O)c1ccc([C@@H](NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCCN2CCOCC2)cc1	33913721	CRZLACLOVAPHHW-YJZILDRDSA-N	527.593	3.379	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1CC(O)CN1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C	58519612	QGBLBGHPPFMEAB-SVBPBHIXSA-N	520.718	3.031	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)OCCN(C)C)cs2)c1	82086151	MKTUYLZSBFLZQT-QFIPXVFZSA-N	513.616	3.247	0	1	KGAF	
COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	82119737	MNUGSRACVYASCP-HXUWFJFHSA-N	504.635	3.425	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC	82197123	PPJQAKUMXCQZAU-IEZKXTBUSA-N	512.647	3.142	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2SC)C1	82199517	JDZFHZDWAYDAMD-CMKODMSKSA-N	506.669	3.329	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C	82236902	ZALRJGAFTYXTLG-DHIUTWEWSA-N	507.075	3.402	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COCC[C@H]6[C@H]5C)CO4)[C@H](O)[C@H]3O)c2c1O	85511073	FJGRQCTWIAEQCR-KOQTUPLWSA-N	710.773	3.125	0	1	KGAF	biogenic,in-vitro
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95601262	JWBUATZCGKEOBS-DGUDUIIESA-N	605.758	3.215	0	1	KGAF	
COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1	95699283	UASLWQYOELVMOC-UNVFRBQDSA-N	564.726	3.352	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2c(C)noc2C)O3)cc1	95782847	QXUGLWBTGLQESK-KFDHSVMUSA-N	629.736	3.414	0	1	KGAF	
C[C@H](OC(=O)O[C@H]1CCCCc2ccccc21)OC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12	96921566	BNIWPPOGRBBRJD-FNMOPHPPSA-N	615.749	3.118	0	1	KGAF	
O=C(NCCCC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N1CCCNCC1)OCc1ccccc1	104964359	SLEKIJSFBAIDQA-OAQYLSRUSA-N	539.658	3.420	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cc(F)ccc4C)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105129462	VOLADRZSKYQAIU-GHTZIAJQSA-N	536.608	3.184	0	1	KGAF	
CO[C@]1(CC[C@@H](C)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H]1C	119246290	BDENGJXHUIIQRH-MWLXPSPVSA-N	608.813	3.435	0	1	KGAF	in-man
COC(=O)c1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	150536104	PRRXSIHCBMVPMH-BBACVFHCSA-N	870.961	3.039	0	1	KGAF	
CNC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1c(F)cccc1OC	205014831	KZZNHEZSUGNLAV-DVECYGJZSA-N	516.577	3.282	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2cc(Cl)ccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C	211027379	GAFFUNZAQFRLEV-FSJXIACGSA-N	506.981	3.431	0	1	KGAF	
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	254010058	BTPYUWOBZFGKAI-YCNPQLEPSA-N	620.824	3.121	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1OC	299876696	GCXNLTMXIJVIOK-XJABCFGWSA-N	516.392	3.343	0	1	KGAF	
COc1ccc(Nc2nc3cc(C(=O)NC[C@H]4CC[C@H](C(N)=O)CC4)ccc3n2CCN2CCOCC2)cc1	299878483	JDSXYADZDBFPMA-MEMLXQNLSA-N	534.661	3.142	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	299879602	KYRKQDLVLJXEBO-SSBOKUKZSA-N	575.662	3.348	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccnc(N)c7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586911889	MUKNCUJXKSSKFL-XPJVTOFYSA-N	584.758	3.445	0	1	KGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc1	586933128	MXWKBYXTUQAGKS-UHFFFAOYSA-N	544.593	3.063	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(C(=O)OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203285	DUVTWDWNVIVYDE-JYAKTIFJSA-N	589.649	3.371	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2ccccc2Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286814	UBFZAHLUIGEVAV-NDEKLWFNSA-N	633.049	3.493	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC(c2ccccc2F)(c2ccccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290313	JNMDYJVMBXZZBE-MKQOZEECSA-N	634.584	3.118	0	1	KGAF	
CC[C@@]1(c2ccc(F)c(Br)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290793	MWKNXRCGDMIUEF-CTQXOZRDSA-N	647.446	3.103	0	1	KGAF	
CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587372015	DNJOUWNSZMTGCR-SQHAQQRYSA-N	539.537	3.427	0	1	KGAF	
COc1cc2c(cc1OC)[C@H](c1c(I)ncn1C)N(C(=O)c1ccccc1N)CC2	963148290	ZBTNUDUODZCNDX-LJQANCHMSA-N	518.355	3.412	0	1	KGAF	
COc1ncc(-c2ccc3ncc(NC(=O)CN(C)CCO)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1772623520	DVUUYTUKCBSKDI-UHFFFAOYSA-N	587.605	3.256	0	1	KGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC(CO)(CO)c1ccc(Cl)cn1	1772653247	BYZCETUFSASIDX-UHFFFAOYSA-N	502.905	3.158	0	1	KGAF	
COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCN3CCOCC3)C(C)C)N(C(=O)[C@H](Cc3cccc(F)c3)NC(=O)c3cccc(Cl)c3)C2)cc1	1857578478	QZDWSKBXMSSTJZ-WISKXVKBSA-N	892.394	3.207	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H]1CCC(F)(F)CCC=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	1857626657	KCDFGGDLPUXZRX-TVTWNFEKSA-N	767.824	3.390	0	1	KGAF	
O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2cccc3oc(O)nc23)CC1	1857767115	XDVPBSXXZFHLIM-IBGZPJMESA-N	507.616	3.447	0	1	KGAF	
CC(=O)OC[C@]12CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@@H](OC(C)=O)[C@@H](O)[C@H]2[C@]1(C)CC[C@H](C(C)(C)O)O1	2356330984	TVJIGVYTXZVMBU-LOCWNOIKSA-N	722.913	3.014	0	1	KGAF	
CCCCC[C@H]1CCCC[C@@]1(O)[C@H]1O[C@@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O	2356373596	DEKUEXCIRXNTPY-IBWJSWRCSA-N	576.639	3.148	0	1	KGAF	
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]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@H](O)C[C@@]12CO	2356420067	NENXDBUIEMAXCI-IZYFHFSYSA-N	638.883	3.297	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C	2356476762	PFSHVBJLBKINQV-KNQFCDCNSA-N	534.701	3.379	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@@H]2CO[C@H](OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H](OC(C)=O)[C@@H]2OC(C)=O)OC[C@@H](O)[C@@H]1O	2356587388	JDZUTRNFTHMPMQ-ZXKRHQRDSA-N	612.713	3.037	0	1	KGAF	
CCOC[C@]1(O)C[C@H](C=CC(C)=CC[C@@H]2O[C@H](C)[C@H](NC(=O)C=C[C@H](C)OC(C)=O)C[C@@H]2C)O[C@@H](CC(=O)O)C1	2356592870	NKLPZQAWQLQCMZ-VZPHHUPZSA-N	565.704	3.475	0	1	KGAF	
CCC(=O)O[C@@H]1[C@]23O[C@@]4(C)O[C@@]2(CC[C@]2(C)[C@H](c5ccoc5)OC(=O)C[C@H]23)[C@]23COC(=O)C[C@@H]2[C@@]2(C)C[C@@]3(O4)[C@]1(OC(C)=O)[C@@H]2OC(C)=O	2356640258	UPPRIKHWSRZCRT-NLFYVPGCSA-N	684.691	3.193	0	1	KGAF	
CC=C1CN2[C@H]3C[C@]45c6ccccc6N[C@@]4(O3)[C@H]2C[C@H]1[C@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC	2356671093	NPAPHJSGCRCHBM-CPSYEZSSSA-N	532.593	3.490	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@H](C)OC(=O)CC	2356729513	ODPNKPYOFDDULA-ZAJQDHCBSA-N	762.002	3.297	0	1	KGAF	
C[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1NC(=O)Cc1ccccc1	2356839742	LXPNBOVHJXILAR-KONHUEMUSA-N	688.785	3.068	0	1	KGAF	
O=C1Nc2cccc(Cl)c2C(=O)N([C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccc(O)cc1	787077	QKQOIEQYRYZKEI-SXOMAYOGSA-N	577.081	3.111	0	1	KGAF	
O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1	789953	BRIVQGNSBWAYOJ-IFMALSPDSA-N	500.477	3.492	0	1	KGAF	
Nc1cnc(-c2cccc(Cl)c2)n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O	3842951	NUNGDKUJSAHDEV-DEOSSOPVSA-N	594.018	3.394	0	1	KGAF	
CC(=O)N1CCN(C(=O)C[C@@H]2c3nc(-c4ccccc4)sc3C[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)CC1	4222532	IPBVUJONECJEMU-PEDAOZHASA-N	511.688	3.306	0	1	KGAF	biogenic
COc1ccc(CCNC[C@H](O)COc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1OC	40861087	XATOVBPRRGWFHK-QHCPKHFHSA-N	526.655	3.417	0	1	KGAF	
CCC/C=C\c1ccc(CN2[C@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1	81179594	ZASHOVILKZFCPN-PXVHBKPVSA-N	545.706	3.053	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198143	PMVRBOZFQZJHLS-FWEHEUNISA-N	537.657	3.424	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82198298	WLPNGRABPMTMEB-VIWKLWRQSA-N	506.640	3.035	0	1	KGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1	82237066	XLJJINYASVLGHK-JWQCQUIFSA-N	527.065	3.209	0	1	KGAF	
COc1cc(O[C@H]2O[C@H]([C@H](O)CCc3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)C3CCCC3)c(C)cc2c1	85592549	QHFYYXMAEDXIRS-QGRMCIKPSA-N	566.647	3.415	0	1	KGAF	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95545777	LOSDJBAZFJBNAZ-BBACVFHCSA-N	827.936	3.358	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95688931	VGEAOMRMXWKHAS-RLSLOFABSA-N	546.690	3.411	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O	95701096	CGOCMQHCURDBDJ-OHUGHZGNSA-N	500.665	3.335	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O	95849339	IRMPOCWSMNNYEQ-VXLXPWSCSA-N	623.700	3.306	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95861589	VVANIYUOJDKOTI-BATDWUPUSA-N	575.622	3.447	0	1	KGAF	
CS(=O)(=O)CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	103253658	FSGGHFJAQJIEQT-AWEZNQCLSA-N	523.974	3.500	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104613362	JLSFGNNDCZGIHZ-SVBPBHIXSA-N	545.636	3.279	0	1	KGAF	
COc1cc2nc(N3CCC(CCCC4CCN(C(=O)C(N)=O)CC4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	105109501	OAEHZRWPLIHLBB-UHFFFAOYSA-N	609.772	3.182	0	1	KGAF	
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@@H](N[C@H](CC(C)C)C(=O)NCCO)C(=O)NCc1ccccc1	113884734	YSLXSHNOVDKRBA-ISKFKSNPSA-N	543.064	3.468	0	1	KGAF	
NC(=O)c1cc(OCCN2CCOCC2)cc2c(NCc3cccc(NC(=O)c4ccnc(N5CCCC5)c4)c3)ncnc12	167128742	OSNSYLXLMALPLN-UHFFFAOYSA-N	596.692	3.299	0	1	KGAF	
O=S(=O)(N[C@H]1C[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)[C@@H]2CCCC[C@@H]12)OCC(Cl)(Cl)Cl	169301537	ORQILLPOCQBVNP-ZNSHCXBVSA-N	577.163	3.376	0	1	KGAF	
O=C1C(=O)N(C[C@@H](CO)N[C@@H]2C(=O)N(c3ccc(Cl)cc3)[C@@H]2/C=C/c2ccccc2)c2ccccc21	169328146	OWAWTFTXOKGTOH-YSMCDNIRSA-N	501.970	3.317	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C\[C@H]([C@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	169372188	KEEQQEKLEZRLDS-OVEUWLSFSA-N	514.615	3.343	0	1	KGAF	
CC[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](C)CO2)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621681	YUYQADIFZGIXEP-DSFDDDFISA-N	738.956	3.170	0	1	KGAF	
CO[C@@H]1[C@@H](CO)O[C@H](Oc2ccc3c4c([nH]c3c2)[C@]2(C)[C@H](CC[C@@H]3C(C)(C)C(=O)CC[C@]32C)C4)[C@H](O)[C@H]1O	238745910	FUXXSLGUPZHAHG-YVNJXJGHSA-N	527.658	3.236	0	1	KGAF	
CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCS(=O)(=O)CC4)cc32)CC1	254092997	KXBVAEYOASHXNT-HCGLCNNCSA-N	569.703	3.914	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O	299848301	LWBFDADHSVYUPS-JTHSNWOZSA-N	738.956	3.242	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cccnc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586910039	NFZDQMQRGFRBOE-XLIFPBJNSA-N	537.657	3.355	0	1	KGAF	
C[C@H]1C[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cccc(Br)c21	587285960	KIYIQIXKYURPQZ-WDAUGSEZSA-N	641.467	3.061	0	1	KGAF	
CCOc1ccc([C@]2(c3ccc(Cl)c(N)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587285981	OJCUETAKAHPSNA-NVGCTPTOSA-N	692.117	3.474	0	1	KGAF	
O=C(COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1)Nc1ccc(Cl)cc1	587287513	YEISDCCKWBNDFO-JDANWYAQSA-N	706.100	3.308	0	1	KGAF	
O=C1c2ccccc2[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(Cl)cccc21	587289588	FQMPRUXAVNSDDA-RRLNBCJNSA-N	659.043	3.038	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCc4c(OCc5ccccc5)cccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308279	RNTVFGDMIPAVQM-GGRBKZDTSA-N	654.668	3.317	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCCC(C)C	587308923	QJBBIBYSKWNRSD-CUOCVEGISA-N	638.666	3.071	0	1	KGAF	
Cc1ccc2nc(N3CCN(C)CC3)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1	587796261	PVPANMHHBSQSMT-IVZQSRNASA-N	500.416	3.280	0	1	KGAF	
CCCc1ccc([C@]2(CCC(=O)O)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1	961786131	NYIAOTKZTFMWOG-XNMCCTNNSA-N	571.674	3.439	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12C[C@@H](C)c1c(C)cccc12	961946931	CIEAQGIIPXLKBL-NFFXLNKNSA-N	511.622	3.437	0	1	KGAF	
COc1ccc2c(=O)c([C@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)coc2c1	963703736	NEQPMWADHJPFJY-KYPHJKQUSA-N	514.534	3.005	0	1	KGAF	
COCCNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1	1772611077	BSRJNKQEXXOLAI-UHFFFAOYSA-N	505.913	3.336	0	1	KGAF	
CON(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1O	1772646289	WECCVUKZAALTLZ-GOTSBHOMSA-N	509.990	3.134	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCc1ccc(O)c(Br)c1)=NO2	1772651633	DPJCUMDHDCQEKJ-AEFFLSMTSA-N	581.055	3.235	0	1	KGAF	
CCC(=O)O[C@@H]1[C@]23O[C@@]4(C)O[C@@]2(CC[C@]2(C)C3=CC(=O)O[C@@H]2c2ccoc2)[C@]23COC(=O)C[C@@H]2[C@@]2(C)C[C@@]3(O4)[C@@]1(OC(C)=O)[C@H]2OC(C)=O	2356695046	QZUIJRKASIZSMV-LTEBPEIDSA-N	682.675	3.113	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=CC(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@@H](O)C[C@H]3C[C@@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4CC(=CC(=O)OC)C[C@@H](C=CC(C)(C)[C@@]1(O)O2)O4)O3	2356695540	LJHLORJKOHOIPQ-TWPBSWIBSA-N	852.968	3.168	0	1	KGAF	
CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)C[C@H](O)[C@]1(C)O	2356695629	OSKAZZUZQORABG-AVWJQGBVSA-N	659.817	3.276	0	1	KGAF	
C[C@@H]([C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](CO)C(=O)CC[C@@]45C[C@]35CC[C@]12C)[C@H](O)C[C@](O)(CO)C(C)(C)O	2356723324	DYTALRHNQSHVFI-QQORCZATSA-N	506.724	3.458	0	1	KGAF	
COc1c2c(cc3c1[C@H](c1ccccc1)[C@]1(O)C(=O)N4C[C@H](Cc5ccccc5)N(C(C)=O)C[C@H]4[C@H]31)OCO2	2356827340	HPVOHQVKBZIFOZ-IZTAWJTCSA-N	526.589	3.068	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2	61947908	ZJSYKXMVEOUFIY-KHCICDEESA-N	517.671	3.411	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2	756123	YIPSZNDQMRFILF-VMPREFPWSA-N	540.664	3.060	0	1	KGAF	
CCOC(=O)CC[C@H](NC(=O)c1ccc(OCc2ccc3nc(OC)c(OC)nc3c2)cc1)C(=O)OCC	17251398	DIVIVNXAJXZRSB-NRFANRHFSA-N	525.558	3.231	0	1	KGAF	
CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OC[C@H](C(=O)N(C)C)O4)c(Cl)c2)CC1	28224130	YZCNYQLRQDZAIE-DXSBJVNVSA-N	530.046	3.423	0	1	KGAF	
O=C([C@@H]1CCCN(Cc2ccc(CN3CCC[C@@H](C(=O)N4CCSCC4)C3)cc2)C1)N1CCSCC1	29546387	JKOZFGUZSCZKAN-CLJLJLNGSA-N	530.804	3.261	0	1	KGAF	
O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccc(O)cc3)CS[C@H]12	29567188	MVNMBYZPWPTLRM-WIYYLYMNSA-N	569.444	3.387	0	1	KGAF	
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](O)C[C@H]1C[C@H]3OS(=O)(=O)O	40164388	WTKQKSAFONWCMW-BJLOMENOSA-N	579.778	3.224	0	1	KGAF	endogenous,in-man
O=C(Nc1ccc2c(ccn2-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1)c1ccc(Cl)cc1	84668778	HWJOBOGLYPEBPF-RYIFMDQWSA-N	559.402	3.368	0	1	KGAF	
COc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)cn1	95596818	MFANEEYLZLZCGQ-UHFFFAOYSA-N	530.551	3.095	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C(=O)Nc2cccc(F)c2)CC1	95796427	ZPTMAJCPZVQQQA-SANMLTNESA-N	579.673	3.100	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@@H](C)O2	95838260	HWNPXKMEKYPYHZ-QSGNWFJVSA-N	636.816	3.066	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)O3)cc1	95848070	MUKJFPBMZZWRIE-UMQWNRPGSA-N	568.696	3.243	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95859576	QIAXFYSMNZCFQH-YHGPEZAFSA-N	554.688	3.048	0	1	KGAF	
CCC[C@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939021	DZJXWLLTQVFUEB-HUROMRQRSA-N	580.770	3.082	0	1	KGAF	
O=C(NCCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCNCC1)C(=O)CO)OCc1ccccc1	100727816	ZXHZQJWMLVYWLA-KYJUHHDHSA-N	602.732	3.010	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	104530848	VIRZRVSAZKOJRF-KKMQHRCYSA-N	540.657	3.232	0	1	KGAF	
O=C(CNc1nncc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@](O)(c3cncs3)CC2)C1	149109105	BNPNULATZGBRTD-VVOJOOEHSA-N	506.554	3.148	0	1	KGAF	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)C(C)C	150344040	BDIYLIYACVEIHS-QVWIHFFISA-N	905.110	3.166	0	1	KGAF	in-vitro
CCC[C@@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1	150540712	ASJKOUPQWPDSJA-VDAJJNOOSA-N	871.053	3.021	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@@H](OC(=O)c4ccoc4)CC[C@](C)(O)[C@@]13OC2(C)C	161654060	JRHJSZMJYORLNR-RAMPUJJFSA-N	667.664	3.208	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(N3CCOCC3)cc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1	169702136	GZGBHAIADJLADQ-PKXQUSJVSA-N	719.688	3.438	0	1	KGAF	
COC(=O)[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(COC(C)=O)CC[C@]3(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]21C	255201371	BZXBDGTYMURYHW-QPUNVLFESA-N	720.897	3.188	0	1	KGAF	
C[C@H](CC(=O)CC(C)(C)O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@@H]4[C@H](CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@@H](O)C3=CC[C@]12C	255286550	YZRWKHBNYNUWGO-PPDPPQQRSA-N	620.824	3.322	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4cccc(N)c4C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587249637	GYRFKPGJFOBURF-UHFFFAOYSA-N	518.555	3.109	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2cccnc2)(c2ccc(Cl)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287571	YPZCHBVISWQOFP-NDEKLWFNSA-N	648.064	3.083	0	1	KGAF	
CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1	587314527	JRTMNOBIEUWUAD-DKSXMXRISA-N	698.677	3.050	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1	587748396	WSNOSQVYDAHWFQ-XQHREBAHSA-N	514.307	3.376	0	1	KGAF	
COc1ccc2c(c1)[C@@]1(C(=O)[C@@H](c3cc(OC)c(OC)cc3OC)O2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	962044399	NVPZTAJYYMBJDN-BFNSYQFVSA-N	709.752	3.359	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@H]2OCCN[C@@H]2c2ccc(Cl)c(Cl)c2)cc1F	1857645841	HZXKYOMFVBZNGK-IAGOWNOFSA-N	523.370	3.412	0	1	KGAF	
O=C(N1CCN(c2ncnc3[nH]cc(Br)c23)CC1)C1(c2ccc(Cl)cc2)CCNCC1	1857647559	MMLVKFZZQNHEFO-UHFFFAOYSA-N	503.832	3.344	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(N)=O	2356346931	FEOBQIPLMOWNTB-BQZNIUGHSA-N	858.098	3.489	0	1	KGAF	
CC=C1CN2[C@H]3C[C@@]45c6ccccc6N[C@@]4(O3)[C@H]2C[C@H]1[C@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC	2356573857	CLCDMQIWPVOTMQ-AUWHMDBNSA-N	562.619	3.499	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]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]2C1	2356588995	ONQHDYRCCNFVTD-YPUKADJVSA-N	664.833	3.093	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)CC[C@H](C)[C@@]13C[C@@H]([C@@H](OC(C)=O)[C@@H]2OC(=O)c1ccco1)C(C)(C)O3	2356627802	WULVSWIOMDKFKA-JCWNEJJMSA-N	506.548	3.215	0	1	KGAF	
CC(=O)N[C@@H]1[C@H](C)O[C@H](Oc2ccc(C=CNC(=O)[C@H](Cc3cn(C)c4ccccc34)N[C@H](C(=O)NCCc3ccccc3)C(C)C)cc2)[C@H](O)[C@@H]1O	2356834344	KBAWYIMAUNXSBU-VYGGWKCMSA-N	725.887	3.200	0	1	KGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCN1CCOCC1	770443	YFRUHZMCMZPQEJ-LADGPHEKSA-N	532.435	3.397	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12	26152169	LQBLSQUSWJJCSP-OUQRXDASSA-N	557.732	3.242	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccccc1)C(C)C)C(=O)OC	27090624	MKBYSLGOCGSQSD-DUSBTPNUSA-N	654.752	3.442	0	1	KGAF	
CC(=O)Nc1cccc(Cl)c1C(=O)OCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	27314550	BPCVXHBXHRXWCS-QFIPXVFZSA-N	531.993	3.482	0	1	KGAF	
COC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)[C@@H](C)O)cc2c1	28014148	LOJBAEVYYUFSHO-ZZXPDZSXSA-N	673.804	3.041	0	1	KGAF	
CC(C)[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O	35806109	ICQSMOIRUNOHQP-XJGOYTCSSA-N	502.571	3.040	0	1	KGAF	biogenic
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(CC)CC)CC3)nc(-c3ccccc3)n2)CC1	49679377	VMLASUDVCYNFFT-MHZLTWQESA-N	679.819	3.273	0	1	KGAF	
CCOc1cc2cc(-c3c(C)nc(NCc4cc(OC)cc(OC)c4)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1	68201498	KILBZRFFPHEZDO-GIYNMQSDSA-N	579.654	3.444	0	1	KGAF	
COC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)cn1	72132822	BJGPRBGISPJUMJ-NRFANRHFSA-N	663.553	3.256	0	1	KGAF	
CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(C[C@H](O)C(F)(F)F)c3)[C@@H]2O)c1	84653847	GCVKLIOGBJALOK-VPJOFFEXSA-N	546.627	3.278	0	1	KGAF	in-vitro
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2	95681130	AXFWPVHCXUAJJS-HHJKRLRDSA-N	501.599	3.417	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95773198	CCERUAOHUBIFKB-LZCXECNNSA-N	621.803	3.327	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)O3)cc1	95820195	QXUGLWBTGLQESK-VXLXPWSCSA-N	629.736	3.414	0	1	KGAF	
Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5ccccn5)c5cc(F)ccc54)CC3)CC2)ccn1	96285304	ILGIWHFMFHNSOO-UHFFFAOYSA-N	529.620	3.379	0	1	KGAF	
CCC[C@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)C2CCCCC2)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939025	CAJVQVFEGDLVKC-KJYTXNCISA-N	592.781	3.226	0	1	KGAF	
CC(C)Oc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1	101394081	BHXYWMKHQZDQLR-UHFFFAOYSA-N	507.587	3.355	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1	104358645	KRPBSDMGUJNINY-XTEPFMGCSA-N	593.080	3.250	0	1	KGAF	
NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NC(=O)c3cccc(Br)c3)cc1-2	165840638	IIOKURRBDMNYJV-UHFFFAOYSA-N	566.437	3.399	0	1	KGAF	
CCCN1CC[C@H](NCc2ccc(SC)cc2)[C@@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1	169291773	QCBRPSGOJNPXNN-GOTSBHOMSA-N	537.652	3.498	0	1	KGAF	
COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1	169305622	QNISEZCVXPRNND-BIZBXAOHSA-N	564.727	3.211	0	1	KGAF	
CS(=O)(=O)Nc1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@H]2C(=O)Nc1ccc(C(=O)O)cc1	205187232	CHQVZXAMVUFZTQ-CJVCNUQRSA-N	640.053	3.302	0	1	KGAF	
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C2Cc3ccccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)cc1	208973748	GWIABKLQPIMLHD-RGVLNFNISA-N	674.798	3.255	0	1	KGAF	
CC[C@@H](C)C(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)[C@H](C)CC)[C@@H]3[C@H](O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O	255272567	VARWKVZYUBLAFS-NKZPEERTSA-N	690.783	3.302	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	299848330	LWBFDADHSVYUPS-SHCMUWLTSA-N	738.956	3.242	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc5c(cc4[nH]3)OCCCO5)cccc12	586934420	BFKJQAOBZSOUAC-IBGZPJMESA-N	551.673	3.226	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(Cn5cc(I)c(C(=O)O)n5)[nH]c4c3)cc2)CC1	587185443	MCTFGDPMQGKXRM-UHFFFAOYSA-N	599.433	3.110	0	1	KGAF	
CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1O[C@H](C)CC	587309944	SBJNNTPQMQQUTB-ALMRDRIWSA-N	638.666	3.213	0	1	KGAF	
CCC[C@@]1(c2ccc3c(c2)nc(S)n3CC)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313253	GOZMPTJTBKMVJH-CUNUCGBXSA-N	664.733	3.250	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4cccs4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587319413	VXZCUTVIWRQXSQ-NJRNFXQTSA-N	604.633	3.366	0	1	KGAF	
COc1cc2c3c(c1)O[C@@]1(c4c(OC(C)=O)cccc4C(=O)c4cc(C(=O)O)cc(OC(C)=O)c41)[C@@H](C2)C3=O	587441144	DXDIYTSPGPVDPA-ADXZGYQBSA-N	528.469	3.480	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C	587726135	UXSZSRMKGMZGKI-MXCUZVBISA-N	633.465	3.027	0	1	KGAF	
Cc1cc(S(=O)(=O)NCCCC(N)=O)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1	653764999	UPILWFINESWASC-UHFFFAOYSA-N	575.647	3.254	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(Cc1ccccc1)C(F)(F)F	961957096	YSUNSPPDRSTNSC-VBOOUTDYSA-N	539.554	3.379	0	1	KGAF	
CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c2cc3c(cc21)OCO3	962925970	KPKUHWSTMVJZDQ-NZVCNKAGSA-N	587.585	3.069	0	1	KGAF	
CN(Cc1ccccc1)c1cnn(C[C@@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c(=O)c1Cl	963700211	CVSWCNWYRIYKNB-ZTMGNVKNSA-N	616.118	3.481	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O	1772594341	WLXISQGTZCRWSF-ZPMQZEJSSA-N	958.222	3.433	0	1	KGAF	
CCc1c(F)c(O)nc(=O)n1[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2cccc3ccccc23)[C@@H](O)[C@H]1O	1857641637	UBDSFOKBGXKWMV-BMJXTVRISA-N	657.588	3.348	0	1	KGAF	
C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)[C@@H](CCO)C1	1911573717	GXEQZYSWNIDOCX-DQEYMECFSA-N	556.711	3.251	0	1	KGAF	
CC=CC=CC=CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@@H]2OC(=O)C=CC=CC[C@@H](O)C(C)=CC=CCC[C@@H](C)CC)[C@@H](O)[C@H](O)[C@H]1O	2356389133	ITBLPDDJTHGYAL-ZTPRKPDHSA-N	856.959	3.061	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OC[C@H](C)[C@](C)(O)C(=O)O[C@H]2[C@](C)(O)[C@@H](C)[C@H]3OC(C)=O)OCO4	2356399675	DDHWPIHUAUHIEM-NLPCPWDPSA-N	588.606	3.477	0	1	KGAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@@]4(C)[C@H]5CC=C6[C@@H](CC[C@]7(C(=O)O)CCC(C)(C)C[C@H]67)[C@@]5(C)CC[C@@H]4[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356438360	CHJQTNXEPROGGR-UBXGMKKJSA-N	736.940	3.131	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@]35C[C@@H](O)[C@]2(C)[C@@H]1[C@]1(C)CC[C@H](C(C)(C)O)O1	2356510081	NECJXTJQUCDULP-WTCZWJBZSA-N	664.877	3.471	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C3=CCCC3)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@@H](C)[C@H]1O	2356617817	SEQQRQXLEYVBFC-UYWXAQSVSA-N	755.987	3.371	0	1	KGAF	
N[C@@H]1CCC[C@]1(c1ccccc1)[C@@H]1C(CCO)=C[C@]2(C(=O)O)[C@@H]1c1cc(O)c(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc1N2C(=O)C=Cc1ccc(O)c([C@H]2CC[C@H](CNc3ccc[nH]3)c3nc[nH]c32)c1	2356777197	PGQFUBVVOXFCKG-LQADQZKJSA-N	975.065	3.124	0	1	KGAF	
O=S(=O)(N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@@H]12)c1ccc2ccccc2c1	2356822576	FWYYKAAAOFCVIM-LIONHTAISA-N	506.559	3.361	0	1	KGAF	
CC=C(CNCC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)[C@@H](CO)CC1=CN[C](N)C=C1	2356867992	GBMIZDIRFRQZEL-RBMCBKEZSA-N	646.717	3.015	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)Nc4cccs4)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(O)C2)cc1	72137637	OVMGFXUTWDIOBX-IZZNHLLZSA-N	610.711	3.402	0	3	KGAF	
CC(C)c1cccc2c1C(=O)[C@@H](COC(=O)c1c(Cl)ccc(S(=O)(=O)N3CCN(C)CC3)c1Cl)S2(=O)=O	26578392	PBTHLFNLIVUDLM-LJQANCHMSA-N	589.519	3.249	0	1	KGAF	
CCCOC[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1	26659111	KNDRHFIIOXMOMD-HHHXNRCGSA-N	535.626	3.214	0	1	KGAF	
CC[C@H](C(=O)N[C@H](CC(=O)O)C(=O)CNC(=O)c1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28015141	ZZYNRUGWAYMLDW-CLJLJLNGSA-N	582.613	3.164	0	1	KGAF	
CC[C@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	28109457	PIKMEJCYGLUULJ-REXXWHOUSA-N	700.922	3.260	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCC[C@@H]([C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccncc2)C(C)C)NC(=O)[C@@H]1C	28564984	AULOSCVGHUZXOU-JETVYDEZSA-N	688.911	3.441	0	1	KGAF	
O=C(Nc1ccc(I)cc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1	28711603	FANCPGIRYUBYKX-RUZDIDTESA-N	647.558	3.292	0	1	KGAF	
Cc1c(CN(C)C[C@@H](O)c2ncccn2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12	28822563	YMBUOGWAXDBJTD-LJQANCHMSA-N	512.035	3.447	0	1	KGAF	
CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@H](O)c1c(F)c(F)c(F)c(F)c1F	36269568	WYYJIPJWAOEKRW-ZACQAIPSSA-N	587.542	3.337	0	1	KGAF	
CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCNCC1	42834741	DZBWWVGXDVRUHV-RTOKGZNSSA-N	629.777	3.203	0	1	KGAF	
CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	49605813	KRZOCBWQKOFXDL-IZLXSDGUSA-N	723.179	3.496	0	1	KGAF	
C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C)c1ccccc1	82236634	JAXCSNSOMANRAR-PWHSHALESA-N	513.038	3.134	0	1	KGAF	
CC(C)CCC[C@H](C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	85491447	KZQSNLOWAMYXBN-KXDSEJMWSA-N	599.677	3.249	0	1	KGAF	biogenic,in-vitro
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95700504	PCSGEWQZRDBLKC-DVHCVUMVSA-N	598.697	3.130	0	1	KGAF	
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95702660	FRVQXXAIBKGOFS-NMMYMHLASA-N	503.665	3.480	0	1	KGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95716491	RGTYKWUUEJZRMQ-ROKPMTFOSA-N	503.665	3.482	0	1	KGAF	
CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95753806	IKHNOPCXKIAMPI-QSGNWFJVSA-N	593.791	3.358	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95824511	OWZXPDVXLJNLKX-ZTNZZFSWSA-N	645.800	3.274	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95859917	PPYWVCVFIVORDV-HHJKRLRDSA-N	531.675	3.058	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95902197	MRHMXTIRULDPKA-HUZKPYMCSA-N	509.509	3.313	0	1	KGAF	
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc6o5)ccc4OC)c3o2)cc1	95912433	XKBXVZQCIOLGJN-VQKKVCIBSA-N	728.659	3.213	0	1	KGAF	biogenic,in-vitro
CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(F)cc2Cl)CC1	104215708	MMWQOBNLMNKXFJ-UKILVPOCSA-N	502.034	3.391	0	1	KGAF	
NCCN(CCO)CCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1	104963948	LDADMULEZBVORP-LJAQVGFWSA-N	631.730	3.486	0	1	KGAF	
COCCOCCOCC(=O)N(C)CCN(C)c1nc(NCCCc2ccccc2)c2cc(OC)c(OC)cc2n1	105110262	VEUCVBTUPUEYDO-UHFFFAOYSA-N	569.703	3.266	0	1	KGAF	
C[C@@H](n1nnnc1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	138721832	UXMTUWJSIYCJBD-IQGLISFBSA-N	577.562	3.075	0	1	KGAF	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	169295523	VLSLCAFEPIBHBX-ZGRTYHRDSA-N	509.594	3.216	0	1	KGAF	
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@@H]2O[C@@H](C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169706003	XMTXQDIZYVDCJX-OMOZEEOESA-N	509.569	3.095	0	1	KGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)C[C@@H](OC(C)=O)[C@@H]3[C@@]1(C)C2=O	198097414	BOTZVRMMHUBKCT-XNRXTNHOSA-N	586.634	3.383	0	1	KGAF	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1	206973182	QQACTEHANGRQJT-VLUKTQSLSA-N	525.001	3.268	0	1	KGAF	
CO[C@H]1[C@H](OC)[CH][C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)[C@H]3[CH][C@H]4OCO[C@@H]4[C@H](OC)[C@H]3[C@@H]2[C@H]1OC	255203130	CQBQOMWDAGRPKZ-IQFBVNQPSA-N	588.694	3.132	0	1	KGAF	
CCCC(=O)O[C@H]1[C@]2(C)OC[C@]3([C@H](OC(C)=O)C=C[C@H](C(C)(C)OC(C)=O)[C@@H]23)[C@H](OC(C)=O)[C@H]2[C@H](OC(C)=O)[C@@H](C)C[C@]12OC(C)=O	255286685	ZCBVOUWYUJHFRP-JUOLWFHYSA-N	664.745	3.384	0	1	KGAF	
CC(C)(c1ncc(-c2cccnc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@H]3C=CC=C[C@@H]32)[C@H](C(=O)NCC(F)(F)F)C1	299808246	MRGIWJDMKZRBCL-HVXVVGCOSA-N	752.835	3.233	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCN1C(=O)COc2ccc(C(=O)O)cc21)C(=O)N[C@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1	299854405	YDUCAOCKDMXEPY-XGIJQDMNSA-N	829.996	3.368	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(CCO)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586910687	PNLROJUMTQOADK-KIIPZWIGSA-N	580.722	3.495	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(CO)cc2[nH]1	587180321	NANLQKMBUZLQTP-GFCCVEGCSA-N	535.123	3.213	0	1	KGAF	
Nc1ccnc2[nH]c(CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)nc12	587221660	IQOVQYBVGQQUHL-SXOMAYOGSA-N	591.672	3.422	0	1	KGAF	
CC(C)Oc1ccc(Br)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281201	AQSOYOJPTXIADI-QYTFUOJBSA-N	659.482	3.187	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)(C2CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285978	KPRCWTCOQUWPRY-YOYUXSQASA-N	696.920	3.082	0	1	KGAF	
COc1cccc([C@@]2(C)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1Br	961945998	AMBQMRYAPJYRGK-NDIVSWGXSA-N	580.479	3.413	0	1	KGAF	
CCOC(=O)[C@H](CCSC)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(/C=C/C(=O)OC)c(O)nc2=O)C[C@@H]1O)Oc1cccc2ccccc12	1772597078	FGSYJJDWIPYWQR-WNNMRTPTSA-N	677.669	3.415	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)O[C@@H](CCCCC[C@@H](C)O)C[C@@H](O)[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	1857551008	FYFLUENRPAAKQH-ZGCYKKHXSA-N	518.695	3.231	0	1	KGAF	
COc1ncc(-c2ccc3c(c2)N(CCCN2CCOCC2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1F	1857650614	FMUUXEYYENBMNS-UHFFFAOYSA-N	574.606	3.284	0	1	KGAF	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(SC)c2)CCN1C(=O)CSC	2356614953	PBMBJCZASNEHAJ-LSQMVHIFSA-N	583.736	3.244	0	1	KGAF	
CC(C)CCC[C@@H](COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@@]21C	2356627481	KLTBPPZMCKDFRK-KBADRRNVSA-N	612.804	3.008	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](O)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC)C=C[C@H]1CNCCO	2356739350	STJDIVRCHCHBEE-IXPFQIKGSA-N	616.844	3.233	0	1	KGAF	
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]3C[C@](C)(OC(C)=O)C[C@H](O)[C@]3(OC(C)=O)C[C@@]12C	2356763417	IJIJAFBMVYTMPE-PSFVXMKMSA-N	658.741	3.287	0	1	KGAF	
CC1=CCc2cc(OS(=O)(=O)O)c3c(c2S(=O)(=O)O)[C@@H](O)[C@@](C)(CCCC(C)=CCC1)[C@H](O)O3	2356786817	BCBFZBVLLOSASF-YPAWHYETSA-N	518.606	3.265	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C	3933941	UZPYZYPQWRUYHV-QAXCHELISA-N	710.832	3.252	0	1	KGAF	
C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1	3933942	UTASDMPFUXFHMJ-UXJOPQEFSA-N	683.806	3.367	0	1	KGAF	
C[C@@H]1CN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)C[C@@H](C)N1	16052773	AHBSXTVFKVCNCE-QZTJIDSGSA-N	509.614	3.299	0	1	KGAF	
O=C(CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1	27095180	LGIFDRMRYOXUCN-MSLLRLGPSA-N	522.646	3.031	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1	28763587	ZPWKVMAYCMIMPO-JYCJJXMVSA-N	683.847	3.168	0	1	KGAF	
CC1=C[C@@H](C(=O)NC2CCC(c3cnc(N)[nH]3)CC2)n2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n2C1	37858776	OVMGNVGMEOUGCS-CXTIUDGFSA-N	553.667	3.293	0	1	KGAF	in-vitro
CC(=O)NCSC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CN=C(c2ccccc2F)c2ccccc2N1C	43888691	SBZYUWXWVROSHB-XXBNENTESA-N	557.692	3.318	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N3CCN(c4ccnc(-n5ccnc5)n4)[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)C3)cccc12	58491927	PGJNLWRKGQTXCD-DEOSSOPVSA-N	654.753	3.196	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(NS(C)(=O)=O)cc2CC1=O	95807985	OELUKIBPVFGWPS-VDZJOXJSSA-N	623.776	3.174	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2C1=O	95809986	KXWRGXLXIQTPBT-AFKLWXAFSA-N	683.832	3.071	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2	95848163	XJBAVDDPGMDHPR-FUMQJTLXSA-N	585.683	3.476	0	1	KGAF	
CC(=O)N(CCC/N=c1\c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2	101394508	RFCAXCSXCHJQAP-JWTBXLROSA-N	509.658	3.409	0	1	KGAF	
CCOC(=O)CC[C@H](C(=O)OCC)n1nc2ccc(Nc3c(C)[n+]([O-])c4cc(Cl)ccc4[n+]3[O-])cc2n1	102956565	ZAWSLTUZJJAGOM-HXUWFJFHSA-N	528.953	3.004	0	1	KGAF	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NC2CCCCC2)nc1N[C@H]1CC[C@H](O)CC1	103256368	NVGYLVRTAGAASJ-GRGXKFILSA-N	558.705	3.210	0	1	KGAF	
CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12)C(C)C	103757139	CYNVLFGDEQQUPE-FHQWHYCYSA-N	546.580	3.196	0	1	KGAF	
CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)CN4CCOCC4)nc3)cc(-c3ccccn3)c2s1	144699668	UKMKVCUXCNKRPN-NRFANRHFSA-N	505.604	3.322	0	1	KGAF	
O=C(O)COCC(=O)O[C@H]1CC[C@H](N2CCN(C(=O)c3nc4c(C(F)(F)F)cc(C5CC5)cn4c3Cl)CC2=O)CC1	299845937	NETMYODRMSNNNW-QAQDUYKDSA-N	600.978	3.124	0	1	KGAF	
O=C(N[C@@H](Cc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)O)OCc1ccccc1	587202760	LGTKKYBFBYZMAE-NSHDSACASA-N	500.680	3.138	0	1	KGAF	
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Cc1cc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2cc1C	587231712	VCENEXKUDXYDAI-UHFFFAOYSA-N	641.803	3.380	0	1	KGAF	
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Cc1ccc(-n2nc(C)c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2Cl)cc1	587289249	DJMBJDQJNAIKIN-ASLOLEGPSA-N	651.068	3.093	0	1	KGAF	
COc1ccc2c(c1)C1(CCN(C(=O)OC(C)(C)C)CC1)C[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587304162	YKNQXAZNJAQLJU-VWCSHSBXSA-N	747.794	3.472	0	1	KGAF	
C[C@@]1(c2ccccc2CCC(=O)OCc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307453	NVEBXIQBPQUTEQ-XJYGMDQQSA-N	698.721	3.487	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@H]2[C@@H]1Oc1ccc(O)n1Cc1nc2ccccc2n1Cc1cccc(F)c1	587945063	IRKDCZTWKRPUHK-XYNAZSQYSA-N	648.548	3.362	0	1	KGAF	
COc1cc2c(cc1OC)[C@]1([C@H](CC(=O)O)NC(=O)[C@H]3[C@H](NC(=O)OCC4c5ccccc5-c5ccccc54)CN[C@@H]31)N(C)[C@@H](C)C2	962573111	MPSCKZAZYHHJIC-XPATUGCXSA-N	640.737	3.244	0	1	KGAF	
Cc1cc(O)c2c(c1)[C@@]1(NCCc3cccc(-c4ccccc4)c31)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O	962665553	IQRIITVJNBCRFE-BNFYTKLRSA-N	595.648	3.262	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cc(N(C)C)[nH]c(=N)n5)CC4)cc3n2)cc1Cl	1857607852	NEKIPHWFLFRWQW-UHFFFAOYSA-N	509.014	3.267	0	1	KGAF	
COC(=O)c1cc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)ncc1C(F)(F)F	1857612461	MQTDFMBUSOBXJP-SFHVURJKSA-N	507.391	3.086	0	1	KGAF	
CCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@@H]2OC(=O)C=CC=CC[C@H](O)[C@@H](C)CCCC=C[C@@H](C)CC)[C@@H](O)[C@H](O)[C@H]1O	2356399068	LZJLUBUKNPNGNF-ACWXUGPISA-N	836.969	3.033	0	1	KGAF	
CC(=O)O[C@]12CO[C@@H]1C[C@@H]1O[C@H](c3ccc(O)cc3)O[C@@H]3[C@H](O)C4=C(C)[C@H](O)C[C@]4(C(C)(C)O)[C@H](OC(=O)c4ccccc4)[C@@H]2[C@]13C	2356431689	AVBFIJHUOKVCCJ-AOYOTSKBSA-N	650.721	3.340	0	1	KGAF	
C[C@H]([C@H]1CCCCCN1C)[C@H]1C=C[C@H]2[C@@H]3CC=C4C[C@@](O)(O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C	2356534857	KHHQBLYQUYGHNU-ZVYJYXHISA-N	589.814	3.357	0	1	KGAF	
C[C@H](CCC=C(CO)CO)[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	2356608665	SIHQLSDQWIFIMC-RDKRCVKNSA-N	636.867	3.075	0	1	KGAF	
CNCO[C@@H]1Cc2c(cc(OC(CO)CO)c3c2C[C@@H](Cc2ccc4c(c2)=CCN=4)c2cc(O)ccc2-3)O[C@H]1c1ccc(O)c(OC)c1	2356842983	NAMFKBFSEBBSAD-RWKYSODKSA-N	652.744	3.040	0	1	KGAF	
COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(Cc2ccc3c(c2)OCO3)C1=O	199744978	FRULNUWNYGWYDN-SVMNGQCASA-N	608.688	3.354	0	3	KGAF	
COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3nc(-c4cccc(O)c4)nc3c2C(N)=O)cc(OC)c1	3987625	JQVIBYQWWUOARA-UXHICEINSA-N	518.578	3.038	0	1	KGAF	
NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1	26567548	WAWQJNZIPICEBB-CPCREDONSA-N	660.735	3.150	0	1	KGAF	
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN4CCN(C)CC4)c(Cl)c(=O)oc3c2C)OC1(C)C	26730355	DCWZRWOIVNSIHR-GVKHJSTMSA-N	634.126	3.133	0	1	KGAF	
CC(C)CCn1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCCN)n(CCC(C)C)c3)cc2)cc1C(=O)NCCN	27900086	KMSIWHYKRKUPIL-UHFFFAOYSA-N	606.772	3.263	0	1	KGAF	
NS(=O)(=O)c1cc(C(=O)NCCCC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C(=O)N(CC(=O)O)C2Cc3ccccc3C2)ccc1Cl	29342280	JRUWTHBARSJRCP-VMPREFPWSA-N	699.226	3.012	0	1	KGAF	
CCCSc1sc(N)nc1-c1ccc(P(=O)(N[C@@H](C)C(=O)OCC)N[C@@H](C)C(=O)OCC)o1	34946721	PCQALLUUQIETDZ-STQMWFEESA-N	518.598	3.388	0	1	KGAF	
CN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	38147062	UVGGPIRYERVAFM-IPPNUHETSA-N	535.472	3.093	0	1	KGAF	
CCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O	44351584	RVVFBXLOAFQRJD-UHFFFAOYSA-N	567.694	3.484	0	1	KGAF	
CC(C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	49817704	RJSFJCIHYIPIKO-SMVCFURMSA-N	613.800	3.312	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	82211805	WEKBKUUVHZUQMW-UODIDJSMSA-N	543.705	3.330	0	1	KGAF	
CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C	82236068	XNEBFGGQFWHURI-NQHRYMMQSA-N	500.684	3.447	0	1	KGAF	
COc1ccc(OC[C@H](O)CN2CCN([C@H](C(=O)NCc3ccccc3)c3ccc(C)cc3)CC2)cc1	84462404	KMHISVGFSBFXJA-UHSQPCAPSA-N	503.643	3.419	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](NC[C@@](O)(Cn4cncn4)c4ccc(F)cc4)C3)c(F)cc2c1=O	84707188	JFVJHFHNKNJQPT-XDBZFTIUSA-N	585.011	3.314	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)C2=O	95661278	UGWYHUMMXSJLSL-HOOSLVGPSA-N	555.632	3.329	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95836940	HVTZBCWXWCGGCZ-ISCCLHIJSA-N	619.737	3.476	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O	95855055	CZAFVARVLMUHDY-JVAFGIKQSA-N	605.710	3.167	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95901805	UVPONYOZSFJNDG-FBNDAJROSA-N	516.541	3.031	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104362449	YAWPMNZFQJGOCL-UIOOFZCWSA-N	614.143	3.427	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC	104492633	IBTHDHONGGKTLP-WNMPRDKMSA-N	538.641	3.332	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C/c2ccc(cc2)O[C@H]1C(C)C)N(C)C	106183104	ULQXKOIGVXLOOC-LZGNVVBKSA-N	500.684	3.183	0	1	KGAF	
CCN(CC)Cc1ccc(-c2ccn(-c3ncccc3C(=O)N[C@@H](Cc3ccccc3)C(=O)C(N)=O)n2)cc1	114055991	CDTXTLFGVZEJDY-SANMLTNESA-N	524.625	3.172	0	1	KGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(C(F)(F)F)c(F)c4F)cs3)nsc2n(C)c1=O	116860510	PYQZVIOQEOMABN-UHFFFAOYSA-N	517.461	3.295	0	1	KGAF	
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)ccn2)C1	150188400	CXHULVDMUOOGDN-UHIXSVIISA-N	508.585	3.232	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(C)C)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](Cc1ccccc1)C(N)=O	150559092	HMVYUUGLVJKQGT-NZAXLHQQSA-N	907.941	3.117	0	1	KGAF	
CC(C)[C@@H]1OC(=O)/C=C/C=C\C=C/C=C\C=C/C=C\C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C	169292653	OLPMWTXTIALTJI-OZYGLOFLSA-N	708.930	3.080	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(=O)N3CC3)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccco3)C(C)=C1C2(C)C	169366639	MYJKUKFKVGCCIL-GZVMIXMGSA-N	870.905	3.218	0	1	KGAF	
COc1cnc(C(=O)Nc2ccc3c(c2)[C@]2(CCOC(N)=N2)c2cc(C4=CCCOC4)ncc2O3)cn1	219825133	NCRPESNIOMHVLM-AREMUKBSSA-N	500.515	3.021	0	1	KGAF	
CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2NC1=O	238746752	QXFNIDXRPPEGFB-SCAQRNGQSA-N	654.853	3.073	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	238760784	TVUQUDJOLFMOKT-LHCVFPOHSA-N	534.701	3.379	0	1	KGAF	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C[C@@H](O[C@@H]2O[C@@H](C)C[C@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	253683978	IYHBTOLHYLMVJH-YSCILSGZSA-N	715.922	3.036	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	254078682	QYMMTIVLYXHSHK-LLQGSFPOSA-N	594.547	3.478	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@H]1O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1	255211465	FYIQDIQLGDCPHD-OBPJTFDDSA-N	534.690	3.110	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	255287496	ZOUJKJNUAOXJGL-DSLXSOQASA-N	650.850	3.001	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CCNS(=O)(=O)c5ccc(Cl)nc5)[nH]c4c3)cc2)CC1	586941691	AQNIHGKGDKRWFJ-UHFFFAOYSA-N	582.130	3.175	0	1	KGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2c(O)nc(S)nc2[nH]1)OCc1ccccc1	587221644	IQLVVCSCYMQKBY-DNQXCXABSA-N	625.711	3.229	0	1	KGAF	
CCOC(=O)C[C@@]1(c2cc(Cl)ccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287182	WBWMSDDGOTWYNU-SFYVGNGQSA-N	677.486	3.051	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@H]([C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O[C@@H](O)[C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O)CC2=O	587493635	USUSEYSSJMUZCZ-FRRSWQDMSA-N	632.703	3.344	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12C=CN(CCN(C)C)C(=O)[C@H]2Cc1ccc(Cl)cc1	961946976	DBUPLECUMJNDDD-XCKVCADESA-N	658.199	3.003	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)CC(=O)c1ccc(F)cc1	961948104	GFHFLGALADRSJO-JCGRVDTESA-N	531.584	3.006	0	1	KGAF	
CCOC(=O)c1cn(C[C@@]2(c3ccccc3)NCCc3ccc(C(=O)N(C)C)cc32)c(C(=O)OCC)n1	962923744	JROPNIBSLFFPHC-NDEPHWFRSA-N	504.587	3.028	0	1	KGAF	
C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)C[C@@H]1C[C@H]3O	1857742970	ORJUFFWHQSMCPV-SCFHRFEQSA-N	792.028	3.006	0	1	KGAF	
Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C	1857759027	ZBEAQAWGAOVDQA-DEOSSOPVSA-N	515.618	3.395	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H]4CC5(CCCC5)C[C@@H]5COC[C@H](CCO)[C@@H]54)[C@@H](O)[C@H]3O)c2c1O	2356353336	MKXOJXVIPMXGHO-CTUBEWHWSA-N	686.795	3.315	0	1	KGAF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C[C@H](OS(=O)(=O)O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356383560	QHSGSLVBZYEUCU-AWCJUZNQSA-N	656.835	3.364	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@H]2C=C3[C@@H]4CC(=O)O[C@H](C5=CC(=O)O[C@@H]5O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C	2356404766	WJECNELINURYJS-FQCIRFBZSA-N	586.678	3.445	0	1	KGAF	
COC(=O)C=C1C[C@H]2C=CC(C)(C)[C@@]3(O)CC4=CC(=O)O[C@@H]4[C@@H](C[C@H]([C@H](C)O)OC(=O)C[C@@H](O)C[C@H]4C[C@H](OC(=O)C(C)(C)C)C(C)(C)[C@@](O)(C[C@@H](C1)O2)O4)O3	2356480442	CYISYNAHSIYBII-SSEAUENQSA-N	792.916	3.234	0	1	KGAF	
CC1(C)CC[C@@]2(C)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C(=O)O)[C@H]2C1	2356820730	FNURRAZMZQOODR-DHXZMRFWSA-N	678.816	3.186	0	1	KGAF	
O=C(N1CCN(c2ccncc2Cl)CC1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	1489678	DPCVNBMASHOBQO-UHFFFAOYSA-N	517.961	3.002	0	1	KGAF	
O=C(O)CC[C@@H](NC(=O)c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc1)C(=O)O	1857772	QRESJFSMNUVOBN-CQSZACIVSA-N	506.393	3.138	0	1	KGAF	
COc1cccc(-c2cncc([C@@H](CC(=O)O)NC(=O)[C@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1	13803180	BNRNDWNDFOMWFM-BKMJKUGQSA-N	522.646	3.408	0	1	KGAF	
CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21	29125280	IBWNQVYAMYINNC-KHAKCXAZSA-N	614.663	3.266	0	1	KGAF	
CCCCNC(=O)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C	29475888	WCCQWNVMBPPQSX-CKRDVPRESA-N	659.935	3.113	0	1	KGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)c3sc(CN4CCN(C)CC4)cc3n2)cc1	45386601	QYBNTJVELFYLOM-BGYRXZFFSA-N	507.664	3.225	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](OCCCOc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)C=C[C@@H]1OC(C)=O	66252747	ZFXPCJRBHQHLRV-DMDYGQEQSA-N	540.521	3.433	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC1=O	72171017	ZRLILGBIAZFIGW-VFFRCKCKSA-N	700.922	3.110	0	1	KGAF	
COCCCN(C(=O)COc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	82172243	FZBRHTBPQDUVFJ-AREMUKBSSA-N	539.673	3.295	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82200097	HAJHZOYYTJVUBV-FTJBHMTQSA-N	509.647	3.302	0	1	KGAF	
CO[C@H]1[C@@H](OC(N)=O)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc5c(c4)C[C@@H](C(C)C)O5)c(=O)oc3c2C)OC1(C)C	83920762	YNRLZXZXAKJHIR-RVNINZHTSA-N	612.632	3.372	0	1	KGAF	in-vitro
CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)CC(=O)O	84403301	MGTZNGICWXYDPR-WDJPJFJCSA-N	527.666	3.175	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95862499	GFWIMQWOPDKZKD-DFIYOIEZSA-N	607.776	3.398	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1	95905763	JJBGMGKMBLIRMW-LGPLSSKUSA-N	500.661	3.053	0	1	KGAF	
CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])cc21	102976538	ADEZHPXFYZPINY-LJQANCHMSA-N	528.953	3.004	0	1	KGAF	
COc1ccc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1OC	104478658	MSLDISFQARFCFX-KAYWLYCHSA-N	559.663	3.321	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C[C@]2(C)O[C@@]3(COC(=O)C3)C[C@H](OC(C)=O)[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@]12COC(C)=O	137224709	UEQXAJICBIIUPM-MNCWSJBOSA-N	548.629	3.189	0	1	KGAF	
CC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1	150537682	DFEYLEJPVYHCDP-CLLHQPRTSA-N	854.962	3.455	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN([C@@H](c4ccco4)c4nnnn4C(C)(C)C)CC3)cc21	169308132	ZQNCDLASZOKEOQ-QFIPXVFZSA-N	523.569	3.105	0	1	KGAF	
CCCNc1nccc(-c2[nH]c([C@H]3OC[C@](C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1	253664214	NCBXMJVZLXQYAH-OJBMAJLDSA-N	510.570	3.405	0	1	KGAF	
C/C(=C\CC[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(=O)C[C@]12C)CO	255199344	BHGPYRWYIIFMBM-BHXJPJIXSA-N	634.851	3.426	0	1	KGAF	
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5[C@](C(=O)O)(CC[C@@H](C)[C@@]5(C)O)CC[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O)[C@@H]1O	255278993	WYLAEPYZLFYENC-PJZNDPHDSA-N	678.860	3.182	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@H](c4ccccc4)Nc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308209	LGUAHDBDDSHNOQ-HUVFXRKHSA-N	639.657	3.348	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc3c(c(O)c2C(=O)c2c(O)cc4c(c21)O[C@H]1O[C@@]4(C)[C@H](O)[C@H](N(C)C)[C@@H]1O)[C@H](O[C@@H]1O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]1OC)C[C@](C)(O)[C@@H]3C(=O)OC	587467618	BFPFOBWDYFPUKN-KQMLNZSJSA-N	964.027	3.474	0	1	KGAF	
COc1cccc(C(=N)Nc2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)cc2)c1	653897448	QXHMKYGULXUDGP-UHFFFAOYSA-N	626.718	3.376	0	1	KGAF	
CN(C)c1ccc([C@@H]2CC(=O)C[C@]3(N[C@@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)[C@H]2n2cncn2)cc1	962646798	XJDGPBYUYKVPRK-FEVSWUGISA-N	529.519	3.425	0	1	KGAF	
CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2[C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)CC1	962773771	XQTXQYBRCKAKJC-KNQAVFIVSA-N	528.531	3.209	0	1	KGAF	
COc1ccc(CC(=O)N2CN(c3ccc(N4CCOCC4=O)cc3)C(=O)c3cc(OC)ccc32)cc1	1772583748	HOQCVVAASZXAKE-UHFFFAOYSA-N	501.539	3.261	0	1	KGAF	
COC(=O)C1=C(CN2CCO[C@H](CCC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl	1772598776	CCVSZMHYKHZCJN-VLIAUNLRSA-N	522.986	3.019	0	1	KGAF	
COc1ccc(-n2nc(-c3nncn3CCN(C)C)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	1772606978	PZQOKAIYFIRPMS-UHFFFAOYSA-N	554.655	3.421	0	1	KGAF	
C/C(=C/C=C\C=C\[C@H](C)C(=O)O)NC(=O)C[C@@H](O)/C(C)=C\C=C\C=C(C)\C=C\C=C/CCCNC(=O)[C@H](CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857534834	BQBUUZRTJGMUFE-GSRDWRSJSA-N	744.923	3.279	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	1857635208	AJDAYBIVFACVJS-IIBSYNOBSA-N	881.110	3.401	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(=Nc3ccccc3C(=O)NC)[nH]2)c(OC)cc1N1CCN(C)CC1	1857745772	RURKRXOGSAGEPV-UHFFFAOYSA-N	551.051	3.284	0	1	KGAF	
COC(=O)c1cccc(-n2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)nn2)c1	1857774169	JTBKZEDMEQXQJC-DEOSSOPVSA-N	513.554	3.067	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H]1[C@@H](C(=O)O)C=C[C@H]1c1cc[nH]c(=N)c1	2356311804	HPUHXKSNIOQPNP-LDISKDAZSA-N	780.916	3.070	0	1	KGAF	
Cc1ccccc1C[C@@H]1NC(=O)[C@@H]2C[C@]3([C@]45C[C@@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@H]3N2C1=O	2356390554	GQUIQQXXPZALKW-XFEJBUDESA-N	678.793	3.358	0	1	KGAF	
CC[C@@H](C)CC(=O)O[C@@H]1[C@@H](O[C@]2(OC(=O)CC(C)C)O[C@H](COC(=O)CC(C)C)[C@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](COC(=O)CCC(C)C)[C@H](O)[C@H]1O	2356505696	LSWRDXAOPNJSSA-QRTMSICMSA-N	776.914	3.327	0	1	KGAF	
CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@H]1[C@@H]3OC(=O)c1ccc(OC)cc1)[C@@]13[C@@H]4[C@H]2[C@@H](OC)[C@@H]1[C@](COC)(CN4CC)[C@H](O)C[C@H]3OC	2356537078	XKMWQDYDSIXWDE-ZDCNVHNASA-N	629.791	3.044	0	1	KGAF	
CC[C@H](C)[C@H](O)C(=O)O[C@@H]1[C@H](O)[C@H]2[C@](C)([C@@H](O)C[C@H]3C(C)(C)OC(=O)C[C@@H](OC(C)=O)[C@@]23C)[C@@H]2C(=O)C[C@@H](c3ccoc3)[C@@]12C	2356735233	GXQGGIHFGJSZDZ-YAQBBOLISA-N	632.747	3.319	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@@H]2C2=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@H]1O	2356777349	SWZMTTVYUGMJST-QLFZHZBRSA-N	793.004	3.382	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@H](NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	2356782355	DWNZUXFPSQNUTK-NYJNGLSTSA-N	930.113	3.406	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](C2=C(CC(=O)N3CC(CNC)C3)CNC(N)=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356827303	HPLFIIDBUIWYIH-TXUDFWKFSA-N	600.716	3.079	0	1	KGAF	
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	3947577	UIFFUZWRFRDZJC-GZEONTDVSA-N	548.633	3.480	0	3	KGAF	in-vitro
Cc1cn(-c2ncnc3c2ncn3C[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1	26577099	FXLLIADMPZWBHS-RUZDIDTESA-N	508.630	3.089	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1	27214904	OLJMSXRNFOUYJF-OSPHWJPCSA-N	561.572	3.141	0	1	KGAF	
CCC[C@@H](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)N[C@H](C)CC	28385164	QUYMXKYHCFJIIB-KUTOBQEMSA-N	695.906	3.082	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C	29054114	YYSNCTVQAHLFAK-DJGQEPPCSA-N	529.611	3.416	0	1	KGAF	
CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCCCCc3ccccc3)O[C@H](C(=O)O)[C@](O)(C(=O)O)[C@]1(C(=O)O)O2	36113509	NQKZCOPOYQXZLY-DMRVBNNTSA-N	608.681	3.154	0	1	KGAF	
COC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc(Br)cc45)CC3)c(F)c2)C(=O)O1	49877516	PZCPEYOHRMSPAM-KRWDZBQOSA-N	618.485	3.447	0	1	KGAF	
CO[C@@H](C(=O)N[C@@H]1CC[C@H](C(=O)OCCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C	70463005	WKYUOBCNOYWECQ-LDAYNDJQSA-N	598.822	3.360	0	1	KGAF	
CCc1ccc(S(=O)(=O)N2CCN(c3cc(OC)cc(OC)c3)C[C@@H]2C(=O)NCc2ccccc2)cc1	71317158	RQENBBSCHHDKLE-HHHXNRCGSA-N	523.655	3.462	0	1	KGAF	
COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3sccc3C)CC2)c(OC)c1OC	72114722	PKBMYKOFRVDWAP-UHFFFAOYSA-N	610.737	3.154	0	1	KGAF	
CCOCCOCc1ccn2ncc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2c1	82149173	WCIPIDQYCIFSCP-UHFFFAOYSA-N	509.651	3.228	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2	82165936	OTGVZYXRZRMJEG-ZSQFBXSQSA-N	543.753	3.166	0	1	KGAF	
CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O	85766733	PUBXIIADYBXHSN-HJJDXBIESA-O	800.916	3.471	0	1	KGAF	in-man
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)C[C@@H](N)c3ccccc3)C(C)=C1C2(C)C	95635655	YNAFMBLTFSPCAE-HDBFAOIUSA-N	733.811	3.294	0	1	KGAF	in-vitro
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95848438	OXRZZFWFBJBVHG-ZTNZZFSWSA-N	609.745	3.346	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1	95899419	CDCQWOHUAJQMFS-DJOAJLSESA-N	526.586	3.327	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@H]2CO)cc1	95905966	JWVVFDDRMVPVTB-HBGVWJBISA-N	501.432	3.195	0	1	KGAF	
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc2ccccc12)NS(C)(=O)=O	96142958	IMYRTZBIRLSPFG-OJDZSJEKSA-N	679.861	3.391	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2	104371024	XCRJYSAFZAOXCT-DNRSQYFGSA-N	557.780	3.475	0	1	KGAF	
CC[C@@H](COC)Nc1nc(N2CC[C@H](NC(=O)Cc3cc(OC)ccc3OC)C2)nc2cc(OC)c(OC)cc12	105129773	DHSPINIZIWRYJH-PMACEKPBSA-N	553.660	3.439	0	1	KGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(CNC(=O)C4CC4)c3)nc2n1	143273780	MPVFRUOXSFEUIC-OALUTQOASA-N	502.619	3.168	0	1	KGAF	
COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1	169294188	NAPLNGNPLSAFBD-WJQLEQAHSA-N	573.646	3.408	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@H]2N(CC=C(C)C)c3ccccc3[C@@]23CCC(=O)N(CCc2ccccn2)C3=N1	169348667	LKBNIFCNTLKUNY-VIZCGCQYSA-N	528.609	3.352	0	1	KGAF	
CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3cscn3)C[C@@](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@H]1O)C2(C)C	169362654	NAJDUOJFCFDREW-XDCHMQROSA-N	858.960	3.079	0	1	KGAF	
CO[C@@]12O[C@H]3C[C@@]4(C)C(=C[C@@H]3O[C@@H](O[C@@H](C)[C@@H]1O)[C@@H]2O)CC[C@@H]1[C@@H]4CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O	169373502	MPNWICWZBYJUOX-ZMRLSFLASA-N	558.668	3.004	0	1	KGAF	
CCCCc1nc2ccc([C@H]3NN=C4C(=O)N(C)C(=O)[C@H]43)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	169721465	BQMFFSZEKDFHTL-RRPNLBNLSA-N	587.644	3.250	0	1	KGAF	
CCN1C[C@]2(COC(=O)c3ccccc3NC(C)=O)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	255206124	DJZIEWQFQQMVTG-FKVZRMJXSA-N	582.738	3.354	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@H]4C[C@H]3O[C@@]12O	255219901	INVXRWZQRHPHRX-YRDBCUERSA-N	546.657	3.002	0	1	KGAF	
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	255229076	LVKXCIPLRWSMDA-JMFDGCFKSA-N	809.003	3.063	0	1	KGAF	
C[C@H]([C@@H]1C[C@@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H]1CCCCCN1C	255274852	WCAHATSIQRKZEP-WHFGXIIHSA-N	591.830	3.232	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@@H](C1)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	257557259	UQWJOPVYLXZYCS-ADVXXDHESA-N	664.833	3.093	0	1	KGAF	endogenous,in-man
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C)CC)Oc2ccc(cc2)C=CNC1=O	263638509	VNEXXKFUERBRNG-OJCLKZKZSA-N	631.818	3.370	0	1	KGAF	
O=C(Nc1ccc(NC2=NC=N[C@@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@@H]23)cc1)NC1CCCCC1	299820561	CQPHVBRWENFOLH-VSGBNLITSA-N	549.720	3.448	0	1	KGAF	
COc1ccc(/C=C/C(=O)NCc2cn([C@@]3(C(C)C)Oc4c(cc5ccc(=O)oc5c4CN4CCN(C)CC4)C3=O)nn2)c(OC)c1	473089660	SKAPTHYQYAAOEU-TZDVYKRMSA-N	642.713	3.063	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c2c1	586932835	JMGREMSLNFTFJI-UHFFFAOYSA-N	569.665	3.338	0	1	KGAF	
COC(=O)c1ccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2n1	587177483	ZIIDRCZUSSCFON-TXEJJXNPSA-N	523.544	3.108	0	1	KGAF	
CCCOc1ccc(Cl)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287158	VWGUGRNNRYLWJY-CVIZDBQZSA-N	615.031	3.079	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(O)cc2)[C@H]1[C@H](CCCc1cccc(C(F)(F)F)c1)O3	587288119	FEOSPQZYPKKHSH-BTTXWZJWSA-N	632.584	3.306	0	1	KGAF	
CC(=O)N(c1ccc(Cl)cc1)c1nc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cs1	587319286	MPQOGPYNESAIPF-RHDLFITASA-N	697.118	3.432	0	1	KGAF	
Cc1sc2ccccc2c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587319745	NSZMANPBOZSLEB-SWFBOSMFSA-N	592.622	3.160	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2csc(-c4ccccc4Cl)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587321963	UICWAMXMMPWNMY-QULIRHMPSA-N	640.066	3.414	0	1	KGAF	
C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccc(F)cc1OCC(F)(F)F	653833204	BRSPJIFNHOLFQU-MRXNPFEDSA-N	513.532	3.210	0	1	KGAF	
CCOC(=O)[C@H](c1ccccc1)n1cccc1[C@H]1c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961778347	CJNUGASPFHVHKC-BNAYGLTLSA-N	608.695	3.422	0	1	KGAF	
CCOC(=O)c1cccc([C@]2(C3CC3)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1	961781997	HHKOTDORUXBPLE-XNMCCTNNSA-N	569.658	3.209	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)[C@@H]4NCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C(C)(C)C2	1772603830	WBWSVNAKBNLSOJ-WXWREJFYSA-N	657.837	3.465	0	1	KGAF	
CC(=C[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N1C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@@H]1C	2356307413	WUDOHQDGKDLFRQ-LZVKGNEYSA-N	550.096	3.057	0	1	KGAF	
COC(=O)CC[C@]1(C(=O)O[C@H]2CCC[C@H](C)OC(=O)c3c(O)cc(O)cc3CC(=O)C2)OC(=O)C(O)=C1c1ccccc1	2356323033	FZQBVILAADTZJV-VDHZBSNTSA-N	596.585	3.459	0	1	KGAF	
COc1c2ccc3c1O[C@@H]1c4c(cc5c(c4-c4c[nH]c6ccccc46)CC[C@]4(O)[C@H](O5)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@H](O)[C@H]4O)O[C@H](Cc4ccc(cc4)CCO2)[C@H]31	2356350491	CYXNKTKYIHXEBF-KAQICQPOSA-N	835.863	3.132	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O	2356408394	DVTUBVYKYQYNDH-AICKTDMTSA-N	728.884	3.116	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23CC[C@@H]4[C@H]([C@@H](C=C(COC(C)=O)[C@@H](OC(C)=O)[C@@]12O)C3=O)C4(C)C	2356454778	XLPLYIPUTHRBCU-OYBVMIKASA-N	500.588	3.228	0	1	KGAF	
C[C@H]([C@@H]1CCCCCN1C)[C@H]1C=C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C	2356515503	QWRHFFQLESYYNW-AOVYNVIGSA-N	591.830	3.088	0	1	KGAF	
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(=O)[C@@]2(C[C@@H](OC)[C@@H]5C[C@@H]3[C@@H]2[C@@H]5OC)[C@@H]14	2356676056	MQOIQKHNDYFUQO-ZEEGIOHASA-N	664.796	3.128	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(C)[C@H](C(C)=O)CC[C@@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1O	2356686193	WSKNJFAAXOLTQT-IUVRYVRNSA-N	899.081	3.369	0	1	KGAF	
CC1=CC[C@H]2C[C@@H](C[C@]3(CC[C@H](C)[C@H]([C@H](C)CO)O3)O2)OC(=O)[C@@H]2C=C(C)[C@H](O)[C@@H]3OCC(=CC=C[C@H](C)[C@@H]1O)[C@]32O	2356703122	MIEFYUZHUKVJBC-ZMFXZWTQSA-N	588.738	3.114	0	1	KGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](OS(=O)(=O)O)C[C@@H]1C[C@H]3OS(=O)(=O)O	2356816194	CYUZUFOPGIQGBF-KFLIKRNOSA-N	659.842	3.052	0	1	KGAF	
CC(=O)N1C[C@@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](c2nnc(S)[nH]2)C1	3948919	CXRXRCFYUZTJSR-JTHBVZDNSA-N	502.600	3.273	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	4051221	QMHDOKZOYIDZMR-YTJPUZGESA-N	516.392	3.295	0	1	KGAF	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	6487766	KXHBFKSJGVLBMR-FNUHDPNESA-N	559.438	3.284	0	1	KGAF	
O=C(Nc1ccc(C[C@H](Nc2c(N3CCCCC3)c(=O)c2=O)C(=O)O)cc1)c1c(Cl)cncc1Cl	13440269	VMYHCVQGVXZKAH-KRWDZBQOSA-N	517.369	3.335	0	1	KGAF	
CC(=O)Nc1cccc(-c2cc([C@@H](CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1	14956936	VOUGMWMFYJSPOJ-GOSISDBHSA-N	501.499	3.488	0	1	KGAF	
CCOC(=O)[C@H]1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21	26401942	BMHZPGDJAJDPLA-UKILVPOCSA-N	521.658	3.036	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(Cl)ccc(OCCN2CCOCC2)c1Cl	27312487	KIPZKVGGGOHGGE-GJZUVCINSA-N	709.624	3.392	0	1	KGAF	
CC(=O)N[C@H]1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1	28528226	RMZKWZBVLHQSBB-JIZBBPSKSA-N	614.190	3.424	0	1	KGAF	
Cc1cn(C[C@@H](CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1NCCCNc1nc2ccccc2[nH]1	29407220	WBNIBVOJNZUYKZ-HXUWFJFHSA-N	533.589	3.112	0	1	KGAF	
CCC[C@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCO[C@H]1O	36269582	AYSDUNWXRUGZRO-ZHYKFZFCSA-N	570.712	3.313	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)O2)c(=O)[nH]c1=O	43683282	AZWOZRYKHAVSSV-XMRWFNFWSA-N	533.518	3.356	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)N2CCCNCC2)cs1	82074532	VHTUBWQHOWASBC-JOCHJYFZSA-N	508.644	3.346	0	1	KGAF	
CN(C)CCOCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1	82086210	YXEBPPTVLLIBJL-JOCHJYFZSA-N	512.632	3.323	0	1	KGAF	
C/C=C(/CCNC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@H](CO)Cc1ccc(N)nc1	85595209	AZKWYPKKTSWLHX-OXRULLOBSA-N	645.709	3.353	0	1	KGAF	biogenic,in-vitro
COC(=O)C[C@](O)(CCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4	85829422	WRCBXHDQHPUVHW-XKXQUDOTSA-N	515.603	3.076	0	1	KGAF	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2	95693065	QTXSGNVPDCTZEW-GUXCAODWSA-N	509.591	3.207	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95783140	UKZBJNHKAOTMEH-BALWLHIASA-N	560.651	3.313	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95855080	YHPGSYJSBQWSKM-FYQCMVGJSA-N	566.680	3.183	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95860310	UUDWFZMIZJDDQS-GAKIBJFNSA-N	585.683	3.476	0	1	KGAF	
NC(=O)c1ccc(F)c(Cn2c(C(=O)NS(=O)(=O)C3CC3)c(-c3ccc[nH]c3=O)c3c4occc4c(F)cc32)c1	103252920	OGCJRSBWULLPRB-UHFFFAOYSA-N	566.542	3.390	0	1	KGAF	
CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN	104356849	PRCOKMCFNFBNQS-QFZRFWILSA-N	550.144	3.265	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1nc(O)c(CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C	150342154	BOYVBTQTUISOKQ-XCIZVNRNSA-N	869.036	3.415	0	1	KGAF	in-vivo
CCOC(=O)CC[C@H](NC(=O)c1ccc(SCc2ccc3nc(N)nc(O)c3c2)cc1)C(=O)OCC	169333760	LIGQOWPZKJIWJX-FQEVSTJZSA-N	512.588	3.215	0	1	KGAF	
CC(C)C[C@H](NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C)C(=O)NCCCCN	195325129	JWKZUHLNUALVKF-OXYAFLNQSA-N	631.862	3.377	0	1	KGAF	
CCN(c1cc(-c2ccc(CNC[C@H](O)CO)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1	205714464	PONARLGEYUDIHB-NDEPHWFRSA-N	576.738	3.345	0	1	KGAF	
C[C@H](Nc1ncnc(N)c1C#Cc1ccc(C(N)=O)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1	219090675	AEMFIKXNQOZZRK-INIZCTEOSA-N	536.983	3.478	0	1	KGAF	
COC(=O)C[C@@H](NC(=O)[C@H](NC(=O)CNC(=N)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)C)C(C)(C)C)C(C)C)[C@H](C)c1ccccc1)c1nccs1	238743984	PRAGTTMUECZARJ-RQVNBSIQSA-N	797.036	3.428	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(OCC=C(C)C)cc2)C(=O)N(C)[C@@H](C)C(=O)O[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C	238761033	QETFLADPCPUPIM-MVVOZHGUSA-N	759.945	3.443	0	1	KGAF	
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C	253636882	CTXABLDXCRFKKK-IPVQETTRSA-N	540.790	3.148	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)O)CC[C@]54O)C3)C[C@H]2OC)O[C@H](C)[C@H]1O	255220011	IPWUXBATRUGPLD-QBQPKKSLSA-N	638.839	3.463	0	1	KGAF	
C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)Cc2cn(CCO)nc2C[C@H]1C[C@H]3O	261153312	PIRQUSPXLAPSLM-YUKMSQHBSA-N	515.695	3.037	0	1	KGAF	
CN(C)S(=O)(=O)c1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)o1	586931338	RIZGALCSBQCKRO-UHFFFAOYSA-N	533.549	3.045	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)CC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205110	XPPHLKDPPKGVJV-STZCLMFTSA-N	623.732	3.378	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587224784	NHLHJMDIVIJVMG-QFSBIZTOSA-N	580.530	3.094	0	1	KGAF	
O=C1c2ccccc2[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cc(Br)ccc21	587282182	MFPXPBNCKMMRQG-OPDUNPQNSA-N	703.494	3.147	0	1	KGAF	
C[C@]1(c2cc(C(F)(F)F)ccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288948	MSCLHKDWURXHGK-MJCVKICDSA-N	638.975	3.484	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(Br)c1OC(F)F	587290084	SLOJUPHOTUAFNJ-KXHRSCFISA-N	697.434	3.010	0	1	KGAF	
Cc1c(Nc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c(=O)n(-c2ccccc2)n1C	587307175	UBIRHDISLBAESY-WORHBQHDSA-N	723.735	3.179	0	1	KGAF	
COC(=O)c1ccc(COc2ccccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309495	YFBZOKYYYPKIJU-COBYIGCBSA-N	686.666	3.003	0	1	KGAF	
CC[C@H]1CN=C(Nc2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)S1	587321976	UPGCGQJPHOPCHT-GDYQROGWSA-N	664.733	3.105	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12	587806150	VJWXZRQNCCCXKS-GJAJDEHISA-N	544.289	3.047	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)c1cn(Cc2ccccc2)c(=O)n(Cc2ccc(F)cc2)c1=O	961949179	IRASFMKXQJVBPR-BVCQTOFBSA-N	703.771	3.201	0	1	KGAF	
COc1c2c(cc3c1[C@H](CC(=O)C[C@@]1(C)N[C@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)Cc4ccccc41)N(C)CC3)OCO2	963683523	BDUVLVLMHUNTOE-UGDHZGHBSA-N	629.710	3.250	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N6CCN(C(C)=O)CC6)n5)CC4)cc3n2)cc1Cl	1857589068	ISNPSWCLPVSXRF-UHFFFAOYSA-N	577.089	3.457	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)n(C(=O)OCc3ccccc3)c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1	1857596318	LYEICLXFGBHSIT-HXXQXMTKSA-N	663.592	3.315	0	1	KGAF	
CC(C)[C@@H]1OC(=O)C(C)(C)C=Cc2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O	1857748431	WAFRKANDVIZBCC-DRTRNHDVSA-N	549.672	3.033	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@H](C)C(=O)OC	2356512486	VPBKAJGDYWJODK-JUUYTBMDSA-N	583.682	3.367	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]34C)C2(C)C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356522460	IAPWMCFBEVZNPT-PCSFFWRLSA-N	823.030	3.151	0	1	KGAF	
COc1c(C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@H](OC(=N)O)[C@@H](C=CC=C(C)C(=O)O)OC)c(O)c(NC(=O)CO)c2c1NC(=O)CS2	2356565615	FIUKMJFMFLNANA-BQOFYCIRSA-N	709.815	3.383	0	1	KGAF	
O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@H](O)[C@@](CO)(CC=Cc1ccccc1)O3	2356691364	HNNFSWQRCZRTCX-BUAQGSAMSA-N	518.518	3.122	0	1	KGAF	
CCCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@]23[C@@H](O)OC(=O)[C@H]2[C@@H](C(=O)OC)CC[C@H]3[C@@]2(C)CCCC(C)(C)[C@@H]12	2356801366	QOBSQICJJDKWRQ-FCCLZIBMSA-N	508.608	3.153	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3Br)N(C(=O)c3cnccn3)C2)c1	785139	UPZJVPBVLPNVRP-NZQKXSOJSA-N	525.403	3.364	0	1	KGAF	
COc1ccc(CCN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1OC	4173194	IMFNWLQTINMCEX-NDEPHWFRSA-N	614.747	3.493	0	1	KGAF	
O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5ccc(Cl)cc5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O	12405740	VFYURNJRVXVOJY-YRIIQKNPSA-N	588.068	3.035	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc3ccccc3c2)no1	14944832	BOPDYYROOJKDMG-HJPURHCSSA-N	538.497	3.210	0	1	KGAF	
CO[C@@H](CC(C)C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)OCC(COCc2ccccc2)COC3=O)C1	27302707	ABASJTRLKPOSIO-UUZUUNTOSA-N	601.737	3.467	0	1	KGAF	
COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)C3=N)cc2)cc1OC	28094709	OEEYJFMYYIFSCF-UHFFFAOYSA-N	514.648	3.250	0	1	KGAF	
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(CC3CC3)C2=O)c1	42834887	LLQTWWDGVVLDQH-AWCRTANDSA-N	584.708	3.448	0	1	KGAF	
CC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1	49070713	LSLRNDWSSLCLQS-KIJBJPOISA-N	520.458	3.293	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCOC)cc(-c3ccccc3)n2)CC1	49756270	CLJSYDDEBPZPMH-DEOSSOPVSA-N	584.670	3.208	0	1	KGAF	
OC[C@H]1O[C@@H](n2cnc3c(NCC4c5ccccc5-c5ccccc54)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O	49767057	OJPXCGUKWGOAHM-CTDWIVFPSA-N	536.592	3.406	0	1	KGAF	
CCOC(=O)[C@H](C)N1C(=O)N(C[C@@H](O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O	64549207	AVGWWHGGUIZHBV-LSYYVWMOSA-N	600.716	3.338	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCN(C)C(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1	71410862	YUCYSNBRNZOMJX-VSGBNLITSA-N	552.741	3.396	0	1	KGAF	
CNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4CCOC)cc2)cc1	72113760	JJPISFGHPNDBGV-FQLXRVMXSA-N	592.737	3.088	0	1	KGAF	
CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1cccnc1	72175672	GTTSSNILRZPHSK-JNBMYOAHSA-N	595.645	3.425	0	1	KGAF	
COc1ccccc1CNc1nc(N2CC[C@H](NC(=O)c3cnccn3)C2)nc2cc(OC)c(OC)cc12	82119145	IENXSBWRCQBILZ-SFHVURJKSA-N	515.574	3.066	0	1	KGAF	
O=C(CCNS(=O)(=O)c1cccc2ccccc12)N1CCN(c2ccc(Br)cn2)CC1	82158467	JODZUVBSLHULSB-UHFFFAOYSA-N	503.422	3.015	0	1	KGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82208202	NYUYPPYQCBDJSL-OCFYOKIWSA-N	517.667	3.002	0	1	KGAF	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2n2cc(Cn3cc(I)c(=O)[nH]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1	95550555	NKMNFFRSQATFHI-OWHBQTKESA-N	815.625	3.486	0	1	KGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1ccccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95680622	VXABYQKYQXKRDU-UMEGOILYSA-N	510.635	3.396	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O	95772707	HVZAAXCGJPPTNA-YZIHRLCOSA-N	545.725	3.161	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95854187	BGEURMKARXJWIC-HOZJOUCCSA-N	550.616	3.323	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O	95859982	QIAXFYSMNZCFQH-PHVLTXCSSA-N	554.688	3.048	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H](C)CCCCO[C@H]1CN(C)Cc1ccncc1	95862044	GAZXHMFIMHCKKU-QKFCCHLXSA-N	576.760	3.381	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@@H]32)cc1	95885467	GFCPJFACKGWXQD-RJADORODSA-N	557.496	3.306	0	1	KGAF	
O=C1[C@@H]2[C@H]3CC[C@@H](C3O)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1	100054230	VKVBDORNIIAKBR-AYHUNZGMSA-N	508.688	3.227	0	1	KGAF	world
COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2	104337185	XLPVUCHTIMFRMF-QGUKFAFCSA-N	630.833	3.359	0	1	KGAF	
C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2cc(C3CC3)ncc21)c1cccc(Cl)c1F	143895516	RVSXQHPQPRKGHS-NRSSNHDFSA-N	524.984	3.067	0	1	KGAF	
CN(C(=O)[C@H](CCCCNC(=O)/C=C/c1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150572511	PFOLRJQYZKGBLP-ITVDYROESA-N	853.974	3.309	0	1	KGAF	
CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(N)cc1	169354672	KFUNUQZZJWGUMU-RPQPIYGMSA-N	545.702	3.181	0	1	KGAF	
CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(Cc4sc(=O)[nH]c4O)cc3)CC2)ccc1Cl	169716823	MIGWIUKGPXCMAP-NRFANRHFSA-N	553.106	3.050	0	1	KGAF	
C[C@@]12CC3CC(NC(=O)[C@H](CC4CCCCC4)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)(C1)C[C@](C)(C3)C2	201000964	CZSZMCHTTSACDU-RQRWGUJHSA-N	540.771	3.197	0	1	KGAF	
CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]4O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O1)[C@H](O)[C@H]3O)[C@@H]2O	255222545	KGCDKHUXQPWIMR-FYZJEUGLSA-N	993.191	3.214	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COC(=O)Nc2cccc3[nH]ccc23)cc1OC	299832011	POBOGLJZIKLHGQ-QGZVFWFLSA-N	505.593	3.441	0	1	KGAF	
CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1	299871712	ZBBCHFMIHNDMPD-MKZWULKUSA-N	730.660	3.340	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299875658	DGRYZLSKOPDNRY-RLGJPRJUSA-N	535.641	3.030	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(CCO)cc4[nH]3)c2)cc1	586953541	PSQMIIOFQDSGCZ-KHPPLWFESA-N	577.663	3.396	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCCO3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587206650	XNNDKOUVDJWNSN-FNLTVNSOSA-N	589.649	3.356	0	1	KGAF	
Cc1cc(F)c2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2c1	587231289	PCZGFDAGRIGYKO-UHFFFAOYSA-N	645.766	3.210	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2cccs2)(c2cccs2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316837	HTKRUONWKWZPDA-BRQHUYLZSA-N	624.689	3.157	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(O[C@@H]2O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21	587408781	OHFKNRGHNFFTDQ-AMGPMETFSA-N	741.702	3.102	0	1	KGAF	
CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@H](C)Cc2ccc(F)c(Br)c21	587843651	JLYRHCFLJPWEGN-MCMMXHMISA-N	525.396	3.116	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H]1Oc1ccc(O)n1-c1ccc(O)c(-c2ccccc2)c1	587924960	CQKHFZVGRQJLFU-WNVOBMFASA-N	578.478	3.138	0	1	KGAF	
CC1=C[C@@]2(C)[C@H]([C@@H](C)[C@H](O)C[C@H]2O)[C@@H](/C=C(\C)C(=O)O)[C@@H]1/C(C)=C/C[C@H](O)C[C@@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C	653708069	ZKOFNQJFSBAGJP-GSVKTUBJSA-N	566.776	3.446	0	1	KGAF	
COC(=O)c1cnn2c1C[C@@]1(C=C2)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C	963061562	BQLNFOVVFNDXOM-NJVGLYJLSA-N	522.558	3.071	0	1	KGAF	
CCOCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1	1772571514	YTUIPBJVDYRJDG-UHFFFAOYSA-N	516.528	3.121	0	1	KGAF	
CN1CCN(c2cc3nc4n(c(=O)c3cc2F)CC/C4=C\c2ccc(C(=O)NCCCN3CCCC3)cc2)CC1	1772599841	POTWWOTUJFBRRH-LYBHJNIJSA-N	544.675	3.447	0	1	KGAF	
NC[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncc(F)c2)C[C@H]1O	1772601920	KNEQRSGBPMTLDX-MGPUTAFESA-N	507.900	3.459	0	1	KGAF	
O=C(NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OCc5ccccc5)cc4)cc(=O)c3c(O)c2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	1772610537	WNMZINZGDBBHDU-WSXMSHRASA-N	909.879	3.159	0	1	KGAF	
CN1CCN(Cc2ccc(-c3cn4c5c3=CNC(=NCCCCCCC[C@H](O)CCCCC4)N=5)cc2)CC1	1772636568	FXTJCTYAPOCFAC-MHZLTWQESA-N	518.750	3.495	0	1	KGAF	
CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N4CCCCS4(=O)=O)cn23)CC1	1857769717	OZOIQAKTOSCMAO-UHFFFAOYSA-N	502.040	3.249	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@H](O)[C@@H]3O)O[C@@H](Cc3ccccc3)[C@H]21	2356355538	GCOZCFJZSAYZOZ-LXCYZCHZSA-N	823.852	3.206	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C	2356374901	JMMKFLCVYVBTCD-GICZQSFYSA-N	617.791	3.028	0	1	KGAF	
CO[C@H]1[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](O)[C@@H]1O	2356399732	FYIQDIQLGDCPHD-HFDLBCPRSA-N	534.690	3.110	0	1	KGAF	
C[C@]12C[C@@H]3O[C@]45OCO[C@H]4CCO[C@H]5O[C@@H]3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	2356491511	KMLVLRFENCOQRL-OTZYYQNZSA-N	514.615	3.373	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=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@@]4(C)[C@]3(C)C[C@H](O)[C@@]21CO	2356510068	MPEBNLCBBCTOHQ-KYSTXLLQSA-N	748.951	3.489	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H]([C@@H]6C=C[C@H](c7cnc[nH]7)[C@@H]7NC(=O)C[C@H]67)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1	2356517688	QUXHFFNXYYXKHZ-JNJDJCISSA-N	838.052	3.036	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]23C4=CC[C@@]5(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]5(C)[C@@H]4CC[C@H]2[C@](C)(CO[C@@H]3O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356595474	IAOFPTKYKOAKGZ-JGSDKKRXSA-N	708.886	3.010	0	1	KGAF	
COc1cc(CC[C@@H]2C[C@H](O)C[C@H](c3cc(OC)c(O)c(OC[C@@H]4N[C@H](C)C[C@@H](CO)[C@H]4CC4=CCNC(N)=C4)c3)O2)ccc1O	2356851202	QFCSLVGBXVXWST-NVXXFWCWSA-N	639.790	3.403	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1)O2	95567268	PSBSZQAZJWNTEX-YYULODDRSA-N	585.683	3.476	0	3	KGAF	
CCCCC[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	8681560	ZVYMCLIDNNTNCL-ROTGUTMESA-N	534.606	3.090	0	1	KGAF	
Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(N)=O)c(C)c12	29048629	CDCAOMITNUMWSM-UHFFFAOYSA-N	503.538	3.417	0	1	KGAF	
CC(C)C[C@H](NC(=O)NCc1ccc(Cl)cc1Cl)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C	29125516	NNDYJWLIXNEDOW-FKBYEOEOSA-N	655.653	3.436	0	1	KGAF	
O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCC2	29488229	URFXLBUFCLGJGX-NRFANRHFSA-N	579.057	3.406	0	1	KGAF	
O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3ccc(Br)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088665	IGUOOFVOEIWTLO-FGZHOGPDSA-N	589.493	3.479	0	1	KGAF	
CCNC(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2(C)C	40935055	XZPIHDUKWZLYNQ-TVTNDZMWSA-N	517.618	3.066	0	1	KGAF	
COCCOCC(=O)OC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C	43543949	ZMWRJNLVIJIQHW-NASKUFFKSA-N	520.575	3.033	0	1	KGAF	
CNC(=O)Cc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1	49112197	WLZGENRVUAPESL-UHFFFAOYSA-N	525.657	3.456	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1	49694938	CLJIPMZDAUDOQX-HLQCIJMISA-N	634.826	3.378	0	1	KGAF	
CCCCCO[C@@H](CN1C(=O)N(C[C@@H](COCCCC)OC(N)=O)C(=O)[C@@](CC)(c2ccccc2)C1=O)OC(N)=O	73140656	DXCDTAQKDOXTKV-PFPZSTESSA-N	578.663	3.034	0	1	KGAF	
CC(=O)c1cc(C)ccc1OC[C@@H](O)CN1CCN(C[C@H](O)COc2ccccc2C(=O)c2ccccc2)CC1	84687830	OWJOVPIFAIJRFW-SVBPBHIXSA-N	546.664	3.226	0	1	KGAF	
Cc1cccc(CNC(=O)N2CCC(N3CCC[C@@H](C(=O)N4CCN(c5cccc(C)n5)CC4)C3)CC2)c1	87721786	LNQLGEDPYMNZDZ-AREMUKBSSA-N	518.706	3.433	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1	95703423	WBHGXNPHCZPTGT-RRQZXNHTSA-N	527.618	3.429	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95750734	QPGMDEPNDHHUAC-UBRKHCEVSA-N	691.873	3.337	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1)O2	95825515	JOPAXEBPAKBGEG-OSOCVKALSA-N	570.712	3.373	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95838125	RWCHNWIJGTXRBV-DCLXLUIPSA-N	607.776	3.398	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)C4CCOCC4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95847983	OKFWLAMNIAEFGF-NOMHHCBYSA-N	539.673	3.412	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)Cc1ccncc1	95853090	LTEPUHWZIDBPFX-JXQFQVJHSA-N	544.699	3.296	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1[C@@H](OC(=O)c2ccoc2)C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)[C@H]3O	95908917	KEFSSCNIGGZESY-AVNKTDMXSA-N	632.659	3.214	0	1	KGAF	biogenic,in-vitro
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@H](NC(=O)[C@@H]1CCCN(CCO)C1)C2	100014712	WNAMEDIVXAAFJK-RQJGXFNESA-N	557.801	3.312	0	1	KGAF	
COCCNC(=O)c1ccc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(Br)o2)c1	102492784	CVGDOVWPGVQUHZ-WMZOPIPTSA-N	555.429	3.456	0	1	KGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	104572723	RDFGCLBWNCAXJB-LAJGZZDBSA-N	568.715	3.091	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	104612183	TWMAMHFDSQJIDB-DOEKTCAHSA-N	555.672	3.021	0	1	KGAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)c(O)c3)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1OC(C)=O	136444724	DDIJRCYLKHPKMQ-KKPOPCGDSA-N	550.560	3.412	0	1	KGAF	
CC(C)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1	145493111	QKEFNAWWUUCDKO-UHFFFAOYSA-N	500.086	3.269	0	1	KGAF	
NC[C@@H]1C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1	148366959	LSKVYLUDIRJGIU-DJJJIMSYSA-N	504.469	3.287	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	238735766	OMVRKRVDDRUXPW-YXJMVJQDSA-N	500.684	3.183	0	1	KGAF	endogenous,in-man
CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)C=C[C@H](C)[C@@H](OC)COC(=O)[C@H]2CCCN2C(=O)CC=C[C@H]1C	253993074	BSNPSCNZVCCRLH-NXEVKDJZSA-N	543.657	3.468	0	1	KGAF	
CCC(=O)O[C@H]1[C@@H](C)C[C@@]2(OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@@]13CO[C@](C)([C@@H]1[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@H](OC(=O)c1cccnc1)C3=O)[C@H]2OC(=O)c1cccnc1	255248794	NTWZUXZIGQWFLP-WRJHTSRBSA-N	790.819	3.385	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(Cl)ccnc4[nH]3)cccc12	586938843	YQJVTAAAIBWSMJ-KRWDZBQOSA-N	515.043	3.113	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@H](C)Sc4nc(N)cc(O)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586960328	BAWTWHMIHBOBSF-AWEZNQCLSA-N	552.642	3.093	0	1	KGAF	
CN(C)C(=O)c1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1	587180903	RKFCFRRQPMVHHM-CYBMUJFWSA-N	576.176	3.422	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC(=O)Nc1ccc(Br)cc1	587283718	VTJBNOGXLJVZGG-KNMLIEANSA-N	780.577	3.426	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCC[C@@H](Cc4ccccc4)C2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311116	AKDQGJYQZUPPPP-JXICLDJPSA-N	604.652	3.068	0	1	KGAF	
CC(C)[C@]1(CSc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314219	KJNVHJUOWJHMQA-WQXFPOCQSA-N	610.681	3.083	0	1	KGAF	
CC(=O)c1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)cc1	587318051	ZWISHTDPWDCYDD-HJSWHDQHSA-N	630.602	3.100	0	1	KGAF	
COc1ccc(C)cc1-c1nc2sccn2c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320607	FVPMWEOOIBJWSE-WSCOZLQXSA-N	688.711	3.330	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC	587737386	XFXNVXGCRWVHPJ-SPSFWMDKSA-N	535.345	3.370	0	1	KGAF	
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	618016125	ZVTDLPBHTSMEJZ-PWGYRTBNSA-N	731.844	3.144	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@]2(C=C(NC)N(C)N=C2Cl)N1C(C)=O	963300399	DSSAGOZIGURFGV-ZDQHWEPJSA-N	727.196	3.244	0	1	KGAF	
Nc1cnc(-n2c([C@@H](Nc3nc(N)nc(N)c3Cl)C3CC3)nc3c(Cl)ccc(Cl)c3c2=O)cn1	1772584168	TXPPHNQEBCMUGH-AWEZNQCLSA-N	519.784	3.236	0	1	KGAF	
Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCC(C)(C)O)cc3)n2C)c(Cl)c1Cl	1857607920	BVPMIEDFDUMNSJ-GOSISDBHSA-N	571.479	3.345	0	1	KGAF	
CCn1cnc2c1c(O)nc(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1	1857655220	JLTIAQAYCYWZPJ-UHFFFAOYSA-N	545.621	3.424	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@]5(CO3)[C@H](CC[C@@H]3[C@H]5CC[C@@H]5C(C)(C)[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@@]53C)[C@]24C)O[C@H](C)[C@H](O)[C@H]1OC(C)=O	2356370460	AICJONNKRALLJR-PDOOLHFNSA-N	981.183	3.164	0	1	KGAF	
CN(C)c1ccc(C(=O)N[C@@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@@]32CCC(=O)NCCN2CCOCC2)cc1	2356516465	YUPHCPRFPDDUPD-UAPGQXJBSA-N	528.738	3.047	0	1	KGAF	
C[C@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]45O)[C@@]3(C)CC2)C[C@@H](O)[C@@H]1O	2356553426	YZECCSRQFFQASP-ZYHRJQIASA-N	502.648	3.405	0	1	KGAF	
CC(=O)OC[C@@H](C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O	2356632082	FBMPBCOCKACYIL-ZHAYFWCQSA-N	682.892	3.348	0	1	KGAF	
C[C@H](CC=CC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@]4(C)C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35CC[C@@]12C	2356646528	FZCCUDGASKJTPZ-BKSYPEMCSA-N	781.037	3.178	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@@]6(CO[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)CCC(C)(C)C[C@H]56)[C@@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@H](O)[C@H]1O	2356725571	PCYYTJAINXNLDQ-SLQVHEAGSA-N	736.984	3.427	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H](C(=O)OC)[C@@H]3C(=O)O[C@@H](O)[C@@]312	2356804796	ZLCSUOHWXAFUDH-KHGSMMFYSA-N	508.608	3.153	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N1C(=O)CC[C@H]1C)C(C)C)[C@@H](C)OC(C)=O	2356823963	GQNWAMVWAYLDGZ-JVCVAEHISA-N	749.991	3.131	0	1	KGAF	
CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCC3=CNC(C)=C(N)[C]3OC)c(=O)cc21	2356826684	ALQJXYUDTSQVKB-FQEVSTJZSA-N	507.611	3.214	0	1	KGAF	
Nc1ccc([C@H](O)[C@H](CO)Oc2ccc(-c3cc(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@@]6(O)[C@H]([C@@H]7CNCN7)C(Cc7ccccc7)=C[C@@]5(O)[C@H]6O)cc4o3)cc2)[nH]1	2356874348	YVIPVCKHCHKZAF-JWQORDQKSA-N	975.017	3.432	0	1	KGAF	
CCCCC[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	8681558	ZVYMCLIDNNTNCL-CXPDOMJTSA-N	534.606	3.090	0	1	KGAF	
COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(NCC(=O)O)cc1)NC(=O)OC(C)(C)C	14954201	XPNMKIHCDZHYBD-FQEVSTJZSA-N	559.616	3.087	0	1	KGAF	
CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C	15942204	OJFKXHPCEWVHFU-HBODVPLNSA-N	536.717	3.367	0	1	KGAF	
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CN4CCCC4)cc(=O)oc3c2C)OC1(C)C	26729407	NQLCXUMKJKJCJV-REEOSCTQSA-N	540.613	3.449	0	1	KGAF	
CO[C@@H]1[C@H](O)[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21	28125343	MBPWZYXTTGUSET-NEYJZJCJSA-N	664.740	3.350	0	1	KGAF	
CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c2c1	28377255	UVDFAMGJNCXXNC-SFTDATJTSA-N	527.758	3.164	0	1	KGAF	
COc1ncc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1	28529984	IJBLEYQIRUDPCO-UHFFFAOYSA-N	516.002	3.156	0	1	KGAF	
CC(=O)Oc1ccc(-c2oc3cc(OC(C)=O)cc(OC(C)=O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1	28875869	WCUIOYCWXLEJGM-VQXYXYGCSA-N	684.603	3.155	0	1	KGAF	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc2cc([C@@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(=O)c2c(O)c1O)c1cc(O)c(O)c(O)c1	33963963	AATSUYYYTHJRJO-QJAUNANCSA-N	716.604	3.195	0	1	KGAF	biogenic
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(C)CCO	34803052	RGCULYFIEIGHSJ-UHFFFAOYSA-N	523.569	3.118	0	1	KGAF	
COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCNCC4)c3C2=O)cc1OC	49678621	UWBKABDDTOPLAQ-OAQYLSRUSA-N	584.720	3.271	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(S(=O)(=O)CC)CC3)cc(-c3ccccc3)n2)CC1	49762941	GONXYMXWSYLSQT-NDEPHWFRSA-N	701.843	3.233	0	1	KGAF	
CC(C)/C(=C/CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@H]1C[C@@H](O)C2=C3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	49841441	AJGNSLVGGULVMR-IEWOTGGYSA-N	592.814	3.466	0	1	KGAF	
O=C(O)C[C@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	50806738	URIAAELPLSHGMJ-YADHBBJMSA-N	520.630	3.375	0	1	KGAF	biogenic
COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3C[C@H](OC(=O)Cc4cccc(O)c4)C[C@@H]2N3C)cc(OC)c1OC	58570339	IYHVGWKIDIDOTL-OACGTIPOSA-N	511.571	3.364	0	1	KGAF	
CC(=O)c1ccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(CO)cc3)OC2=O)cc1	72138087	JXIFOTQPWSDEQR-YPKYBTACSA-N	637.755	3.142	0	1	KGAF	
COc1ccc(CCN(C)c2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3ccccc3)n2)cc1OC	82133285	ZCSQGHIWMIDCHK-UHFFFAOYSA-N	503.603	3.144	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1	82165574	FJQOAGCNWWQWMK-UIOOFZCWSA-N	520.674	3.316	0	1	KGAF	
CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	82182447	CADDKZQUDUOEKM-XMMPIXPASA-N	541.693	3.075	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)CNC(=O)OCc2ccccc2)C1	82199346	XWNCLSPZFSTZGO-CLJLJLNGSA-N	525.646	3.457	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1	95541913	PHGDNPOOFYBGFL-VXVLYRMSSA-N	797.991	3.221	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@](C)(Cc1ccccc1)NC(=O)OC(C)(C)C	95614373	ASEFDWGOBWNUTF-HTAZDXQUSA-N	826.045	3.482	0	1	KGAF	
Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95731756	HHBQEZHNSWTNJC-ISJBWFOZSA-N	510.660	3.353	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95838073	IWXBPKNLJDGCTB-UDCNLSRBSA-N	623.700	3.306	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1	95846079	WJHODSHFSGDTTO-DPOKWSEZSA-N	526.609	3.487	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95850089	PKTRFCGFRBZOLH-ZYLNGJIFSA-N	546.690	3.066	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95861686	WETDVZOOEYFCAX-DGUDUIIESA-N	526.634	3.297	0	1	KGAF	
CC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1	103266230	JROWVCANYSYIFH-AEFFLSMTSA-N	524.073	3.400	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCCCN)C(=O)N2	104336836	VVTOWOHIRNQZDI-GSVBYQBUSA-N	637.822	3.415	0	1	KGAF	
O=C(O)C(=O)N1C[C@@H]2CN(c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)C[C@@H]2C1	114708436	FIBLLLAUGKSSSB-OYRHEFFESA-N	521.662	3.126	0	1	KGAF	
O=C(Nc1ccc(C[C@H](Nc2c(NC3CCC3)c(=O)c2=O)C(=O)O)cc1)c1c(Cl)cncc1Cl	140396922	DJNOFRUVQYNJPZ-INIZCTEOSA-N	503.342	3.309	0	1	KGAF	
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccc(Cl)cc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccc(Cl)cc2)SC1(C)C	150522324	YFQXDMQSJQFILP-ZDHSOWNUSA-N	978.042	3.023	0	1	KGAF	
Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N(C)C)CC4)c2)cc1	167965423	MDMDDLBGJKODKN-NRFANRHFSA-N	516.631	3.028	0	1	KGAF	
CC(C)CCCCCCCCCCC[C@@H](C)[C@@H]1OC(=O)[C@@H]([C@@H](O)C(N)=O)NC(=O)CN(C)C(=O)CC[C@@H](C)NC(=O)[C@H]1C	299829583	HRSVIAKONRDUGJ-VOOIUWJKSA-N	610.837	3.205	0	1	KGAF	
NC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc3c(c2)nc(Nc2ccc(F)cc2)n3CCN2CCOCC2)CC1	299885559	VQPLGRXQFKYYHC-MXVIHJGJSA-N	522.625	3.273	0	1	KGAF	
O=C1c2ccccc2[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(Br)cc21	587281517	HLAKRZYXVXYPCS-OPDUNPQNSA-N	703.494	3.147	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1O2	587302470	NZECEQNLKHFQSK-NLNQMDSGSA-N	733.767	3.344	0	1	KGAF	
Cc1cccc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587310505	IOUCASQCMDSAJI-LMQCMXTLSA-N	612.631	3.148	0	1	KGAF	
Cc1ccc([C@@]2(c3ccn(S(=O)(=O)c4ccc(C)cc4)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587313673	BYHIQJORKPDRRB-HCOJRAJRSA-N	755.798	3.495	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cnc(-c4ccc(Cl)cc4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318109	GGMPCFMMYVWEHO-ADORMNPYSA-N	640.066	3.414	0	1	KGAF	
COC(=O)C[C@@H]1C(=O)N(CC(F)(F)F)C=C[C@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12	963182778	PLUTUQBEPVKCOP-MYFIVHGGSA-N	514.806	3.251	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@H](C(=O)OCC)N1C(C)=O	963304159	RDLCKQFSYQMYCM-OHSXHVKISA-N	655.682	3.094	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@](C[C@@H](NCCCn2ccnc2)C(=O)O)(c2ccc(Cl)cc2)N1	963684298	CQKOPYBTRVACRC-IANDGLOUSA-N	646.144	3.335	0	1	KGAF	
COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(OC(=O)CN)COC1	1772603059	TVQXZEIDEVLOCL-UHFFFAOYSA-N	527.986	3.426	0	1	KGAF	
CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCc1nc2ccccc2s1)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc2ccc3c(CC(N)=O)cc(=O)oc3c2)C[C@H]2CCCC[C@H]21	1857560829	GUAUVZBKZYTPOC-VUBWYZHGSA-N	945.116	3.368	0	1	KGAF	
CCCSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2[nH]c(=O)c(=O)n(Cc3ccccc3)c2n1	1857631767	ZCNHKRIUXGNDOV-UHFFFAOYSA-N	512.636	3.087	0	1	KGAF	
CSc1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC(=O)N4CC[C@H](O)C4)[C@H](O)CC[C@H]3[C@]2(C)CO)c1	2356381887	FCYCHHPRDNBMRN-QLXFCHPSSA-N	520.692	3.495	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@@]2(O)[C@]2(O)CC[C@](O)([C@H](C)OC(=O)c3ccccc3)[C@@]12C	2356533915	DHPOAXYZYAJYEU-VPDAYCQKSA-N	530.658	3.138	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C)Oc2ccc(O)c(c2)C=CNC1=O	2356642545	LWRYKADLUSDOLT-YGXSLXPDSA-N	647.817	3.076	0	1	KGAF	
C[C@@H]([C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](CO)C(=O)CC[C@@]45C[C@]35CC[C@]12C)[C@H](O)C[C@@](O)(CO)C(C)(C)O	2356723322	DYTALRHNQSHVFI-HYNQGENRSA-N	506.724	3.458	0	1	KGAF	
C[C@@H]1C[C@H](O)[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)(C)[C@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	2356744909	OZXWCKDLDCHGLN-AAXOYGOTSA-N	634.851	3.319	0	1	KGAF	
CC[C@H](C[C@H](CC=C[C@H](O)c1ccc(O)cc1)S(=O)(=O)O)c1ccc(O[C@@H](CCCO)NC(=N)N)cc1	2356871740	YKWRGUXKTYGQLQ-DNQHQPOYSA-N	535.663	3.173	0	1	KGAF	
Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCC(O)CC3)n2)cc1	3940082	BLNYVDXABPBMFQ-UHFFFAOYSA-N	663.739	3.250	0	1	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)cc1OC	4054904	LRTGXMROKSDNJY-TZIWHRDSSA-N	527.799	3.337	0	1	KGAF	
CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	4326425	DSEKSQPAUVKXCN-KAYWLYCHSA-N	607.777	3.305	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)N[C@@H]1CN2CCC1CC2	26668958	PGNVZOWWCORLLI-ALJNDBQTSA-N	754.011	3.333	0	1	KGAF	
COC(=O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1CC(C)(C)OC1=O	27902258	NICBREYYYUTSSY-CQJMVLFOSA-N	573.731	3.349	0	1	KGAF	
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@@H]2CCCC[C@@H]2Cn2cncn2)CC1)[C@H]1Cc2ccccc2CN1	28379677	IGHTWKPRGHQWSS-PYYPWFDZSA-N	590.172	3.077	0	1	KGAF	
COc1cc(C2C(C(=O)N3CCC=CC3=O)C(c3cc(OC)c(OC)c(OC)c3)C2C(=O)N2CCC=CC2=O)cc(OC)c1OC	44351951	ACSFIAACPMCYMR-UHFFFAOYSA-N	634.682	3.482	0	1	KGAF	biogenic,in-vitro
CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=N[C@@H]2N=C1NC(=O)OCCN1CCOCC1	49710130	KEVRXXIPROHNSG-MUUNZHRXSA-N	540.628	3.440	0	1	KGAF	
O=C(NC1CC1)c1ccc(-c2csc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)N3CCOCC3)c3ccccc3)n2)cc1	68200240	JGQHWGXHFRMUJH-IZZNHLLZSA-N	602.717	3.415	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C	82165255	ZCQKTUKBRYKQDW-ZCYQVOJMSA-N	500.684	3.366	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	82213869	AIYFEAXNAUEIOQ-QXWFJRNPSA-N	505.571	3.179	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)c3ccco3)C2)c1	82214331	QCUZNPAZZMAGKE-ZEQRLZLVSA-N	508.571	3.464	0	1	KGAF	
Cn1ccc2c(-c3nc(N4CCOCC4)c4sc(CN5CCN(C(C)(C)C(N)=O)CC5)cc4n3)cccc21	95555768	XZQRCJXLCKQEIT-UHFFFAOYSA-N	533.702	3.068	0	1	KGAF	
COc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95608396	FIGISBJSOVEARM-HVRNLMOBSA-N	842.951	3.261	0	1	KGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)O3)cc1	95702583	AYJZFOXVHHOHQX-IPVFLDMMSA-N	502.615	3.373	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CCN(S(=O)(=O)c2ccccc2)CC1	95796188	SOBVPWCDNSGVJO-AREMUKBSSA-N	560.676	3.494	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CC2)O3)cc1	95849976	AMGARPWWDIXOQR-BVFVYWQFSA-N	515.676	3.358	0	1	KGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCC4CC4)O[C@H]2CO3)c1	95889002	ONYJIVQRGUCJNV-RSEQLOHWSA-N	507.587	3.244	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1	95901421	WERZBRNJFLNQTM-YNXFXDROSA-N	530.577	3.411	0	1	KGAF	
COc1cccc(N2CCN(C(=S)SC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1	103264799	BORJESHKTBXEKO-QHCPKHFHSA-N	505.616	3.293	0	1	KGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2nc(C(=O)O)ccc12	143983900	OYILONWYHWMDPS-XMCHAPAWSA-N	512.925	3.035	0	1	KGAF	
CN(C)C[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cc2cn(C(N)=O)c3ccccc23)C1	148015184	IEWSPHBQZWPKIT-LVXARBLLSA-N	531.991	3.090	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(CCNS(=O)(=O)O)cc1Br)=NO2	162210136	VCMZCGIYWCZUJH-PZJWPPBQSA-N	797.111	3.453	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)CSC(=S)c4ccccc4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	164007242	HWUWIUUOJCLGOR-UHFFFAOYSA-N	651.859	3.419	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN([C@H](c4ccco4)c4nnnn4C(C)(C)C)CC3)cc21	169308135	ZQNCDLASZOKEOQ-JOCHJYFZSA-N	523.569	3.105	0	1	KGAF	
Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN(CC(=O)N6CCCC6)CC5)cc4c3)n2)c1	222322916	OGKZUUCUSQJLII-UHFFFAOYSA-N	548.051	3.136	0	1	KGAF	
CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(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(=O)[C@]23C)O1	255201227	BXULRKKHDGLDJA-OYZQYACXSA-N	620.824	3.108	0	1	KGAF	
CC1(C)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@@H]3C[C@@H](O)C4=C5[C@](C)(O)[C@]6(C)CC[C@@]5(CC[C@@]4(C)[C@]3(C)CC[C@@H]12)C(=O)O6	255256215	OSIDLDPMOLEZFU-QNZCZBPUSA-N	618.808	3.377	0	1	KGAF	
COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3CC(=O)c2ccc(C)cc2)CC1	299855901	BWLUDUCCLCGISO-UHFFFAOYSA-N	549.649	3.431	0	1	KGAF	
C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1)c1ccccc1	299878503	JEPVOSIJQBCPEB-STQWGSIPSA-N	570.690	3.409	0	1	KGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(I)cc2[nH]1	586934399	AGESDQWESYVFMF-OAHLLOKOSA-N	553.831	3.275	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)cc(C(=O)O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204152	IVFGVZXKBDHYIM-BLEBADBPSA-N	593.612	3.422	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587207037	ZTUNLJWUFDNAPB-MCGQKYITSA-N	575.622	3.283	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cnc(-c4cccc5ccccc45)nc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587301482	HRVZFRQPYLWYLG-DPCMOAADSA-N	650.640	3.247	0	1	KGAF	
COc1cc2c(cc1OC)[C@@H]1C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@@H](CC(C)C)CN1CC2	587305610	YQVODYWQZBJVEZ-BYQMGSHESA-N	733.811	3.317	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H]2C=C([C@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)[C@H]3[C@H](CO[C@]31O)[C@H]2c1ccc(O)c(OC)c1	587488917	SPTWCNLADVBYPK-ZGRUUETFSA-N	658.656	3.484	0	1	KGAF	
CN1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2)CC1	1772597400	ISXXMOWZQAKAEJ-BJKOFHAPSA-N	532.670	3.438	0	1	KGAF	
CN(C)[C@H]1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1	1772648998	IROVUYKRCNOAAR-INIZCTEOSA-N	558.977	3.262	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(OC)c(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O	1857620055	CYPUWXZJVPSHHD-IEBWSBKVSA-N	503.552	3.280	0	1	KGAF	
N=c1[nH]cc([C@H](c2[nH]c(=N)[nH]c2C=CCNC(=O)c2cc(Br)c(Br)[nH]2)[C@@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1	2356458172	HFPWHJMMBLRRMI-GJZGRUSLSA-N	794.101	3.030	0	1	KGAF	
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	2356495406	QTKBDFJFNUTVKR-UEZPATQCSA-N	634.763	3.367	0	1	KGAF	
CN[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)C(C)C	2356662493	SBDJWBSJRCPRDV-WXIAYYLYSA-N	545.684	3.128	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O	2356751373	ZHRZJBVCMAGJJK-AZRDUGETSA-N	548.728	3.201	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCC(=O)N1CCCc3ccccc31)[C@@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356755393	HQJSTPJSWOZWDY-VGKHSXIZSA-N	579.701	3.457	0	1	KGAF	
C[C@@H](CCCCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)N=C(N1)N32)OC(=O)[C@@H]1[C@H](C)N[C@@H]2NC(=O)C[C@H]3CC[C@H]1N32	2356868653	XECRMSRKSAZFEY-XKRHMWIMSA-N	542.769	3.236	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	787331	ZNAKLLWJNPDROK-NSOVKSMOSA-N	577.081	3.111	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCOC1	6148171	PKJPLBXKJRGYRL-NKGNNZHESA-N	558.675	3.497	0	1	KGAF	
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C	26258053	BYZVEFKGXBGMQU-KRCBVYEFSA-N	691.892	3.186	0	1	KGAF	
O=C(N[C@@H]1C[C@@H](C(=O)C(F)(F)F)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	26403256	KLTAXINXABHYMC-QKAVXHIFSA-N	617.485	3.304	0	1	KGAF	
CN(C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O	27626382	JRMALWSMSWLAHG-IJZVLDMGSA-N	712.796	3.188	0	1	KGAF	
CN(C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	27860502	VJWZUOKQCXSJRH-FQLXRVMXSA-N	560.142	3.492	0	1	KGAF	
Cc1c(CN(C)C[C@H](O)c2cc[nH]n2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12	28822549	KSUYDMRWCSUONH-IBGZPJMESA-N	500.024	3.380	0	1	KGAF	
COc1ccccc1N1CCN(CCn2c(=O)c3cscc3n(C(=O)c3ccc(Cl)cc3)c2=O)CC1	29471925	ZVSGEYNQSSOSMY-UHFFFAOYSA-N	525.030	3.397	0	1	KGAF	
O=C(O)[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)CC1(C(=O)NCCN2CCOCC2)CCCCC1	29474017	CQVBBFZRWCKZHN-HSZRJFAPSA-N	535.641	3.316	0	1	KGAF	
O=C(CN(c1nc(Cl)nc2[nH]cnc12)C1CC1)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1	45349169	AZVHFHRTWVBMBJ-FQEVSTJZSA-N	520.977	3.152	0	1	KGAF	
CO[C@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc5c(c4)C[C@H](C(C)C)O5)c(=O)oc3c2C)OC1(C)C	83920765	YNRLZXZXAKJHIR-STPBKBKBSA-N	612.632	3.372	0	1	KGAF	in-vitro
Cc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\O[C@@H]3CC[C@H](F)C3)C(=O)Nc3cc(F)cc(F)c3)CC2)cc1N	84759600	ZEZWPXXVGFNBCO-MXYYRBEASA-N	594.660	3.214	0	1	KGAF	
CC(=O)Oc1c(O)cc(O)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c1C	85866966	ANIMDQLDGLHVJT-UHFFFAOYSA-N	526.450	3.496	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=S)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O	95543567	UCCNQKXIVKJKBO-FMLBVUFZSA-N	754.958	3.074	0	1	KGAF	
COc1cc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc(OC)c1OC	95587203	LVJQETDIDVIADM-UHFFFAOYSA-N	523.681	3.423	0	1	KGAF	
N=C(NC(=N)N1CCN(C(=N)NC(=N)Nc2ccc(Br)cc2)CC1)Nc1ccc(Br)cc1	95696752	PFJZXBKRVXIKEG-UHFFFAOYSA-N	564.290	3.271	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)O3)cc1	95732566	YLZPYRGVLPKCNQ-GOHWNWGWSA-N	518.614	3.073	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	95834940	FTHSYOCLCTUJQN-RHGYRFJNSA-N	585.683	3.476	0	1	KGAF	
C[C@@H](O)[C@@H](NC(=O)c1cccnc1N1CCC(CCCC2CCN(C(=O)CCC(=O)c3ccccc3)CC2)CC1)C(N)=O	96910713	STFOJTWAFUFUCA-WVXBCFDCSA-N	591.753	3.335	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2N1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1	96935229	LLMHUZNGBKKMAA-QGQQZZQASA-N	547.681	3.058	0	1	KGAF	
CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12)C(C)C	101580063	CYNVLFGDEQQUPE-OFHYGFQJSA-N	546.580	3.196	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2	104371028	XCRJYSAFZAOXCT-ZSQFBXSQSA-N	557.780	3.475	0	1	KGAF	
CCc1nn(Cc2cccc(OC[C@H]3NCC[C@@H]3O)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12	117890883	IWOVKSXLDXEFJZ-QPPBQGQZSA-N	511.586	3.044	0	1	KGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NC4CCOCC4)c3)nc2n1	139593824	MIWSNPGTOLOISE-PMACEKPBSA-N	532.645	3.051	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349332	WMCAEQASQDNTCO-HKPDBBFDSA-N	796.917	3.456	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@@H](COCc3ccccc3)COC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	169346055	KILFLXZIERWOKO-LZTHILATSA-N	811.067	3.204	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	169358970	KEEQQEKLEZRLDS-ZQVXQLLPSA-N	514.615	3.343	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(=O)N[C@H](C(=O)OC)[C@@H](C)CC	201543459	ZUJUPVLBIVWANI-NXASDGGBSA-N	745.019	3.384	0	1	KGAF	
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]3Nc3cccc(F)c34)c3c(F)cccc3N[C@H]21	238770258	CLQNWGRXIVBQNQ-HOGSYCTLSA-N	700.746	3.328	0	1	KGAF	
CC[C@H](C)CC(=O)N[C@@H](CC)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2c(Br)[nH]c3ccc(O)cc23)NC(=O)/C=C/c2coc(n2)[C@H](C)NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O	238771760	WBJZDQXXOJMOJW-SYTQHJTOSA-N	980.959	3.359	0	1	KGAF	
CCOC(=O)c1ccc(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	253682350	HRKMZDYGQKUYOP-LEXCYTPNSA-N	688.733	3.485	0	1	KGAF	
COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)/C=C/c4ccc(O)cc4)O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@H](OC(C)=O)[C@@H](O)[C@@H]2O)ccc1O	255262764	RNXDQKHOEWIRNH-MNQPQWAHSA-N	998.940	3.063	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)C2)c1	299874150	AWXCEFYQVBPDSS-CYXNTTPDSA-N	534.613	3.012	0	1	KGAF	
CC(C)C[C@@H]1OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O	473133707	BQNADOPEWBCMKM-QKUYTOGTSA-N	634.818	3.427	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(F)cnc(Br)c4[nH]3)cccc12	586936958	PBEZZRAPIKYVBO-MRXNPFEDSA-N	577.484	3.362	0	1	KGAF	
COC(=O)c1cc2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc2cc1OC	586942771	JKRFLHZWDWGCNQ-UHFFFAOYSA-N	547.225	3.404	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1-c1ccccc1	587308685	SRTOKCQNPDHSLF-XJSBJYOESA-N	628.630	3.313	0	1	KGAF	
CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1	587314532	JRTMNOBIEUWUAD-HZNRIHIWSA-N	698.677	3.050	0	1	KGAF	
COc1ccc([C@H]2C(=O)Oc3cc(OC)ccc3[C@@]23c2cc(O)ccc2C[C@@H](C(N)=O)N3C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1	961952150	PMJJPLVODQIIKF-UERIFHSLSA-N	649.700	3.342	0	1	KGAF	
Cc1cc2c(cc1O)C1(N[C@H](C(=O)O)C2)C(CCC(=O)O)(CCC(=O)O)CCCC1(CCC(=O)O)CCC(=O)O	963521023	ALAQGUYWQURQGR-IBGZPJMESA-N	563.600	3.111	0	1	KGAF	
CCC[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@H]([C@@H](C)CC)C(=O)N1C	1772585514	RUNHUQPXJOCWIE-UMDVNSCSSA-N	550.744	3.487	0	1	KGAF	
CC(C)(C)NC[C@@H]1C[C@@H]2CCCC[C@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC[C@H](CCN)NC(=O)c1ccccn1	1772625216	CJPACKCNGYGWFE-YSLJETIPSA-N	578.846	3.359	0	1	KGAF	
COc1cc2c(N3CCN(C4CCCC4)CC3)nc(=NCCCN3CCN(C)CC3)[nH]c2cc1OCCCN1CCCC1	1857766226	YAUKZCINWLIETD-UHFFFAOYSA-N	594.849	3.039	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(C)(=O)=O	61922852	WFOXSFCEMNKJBZ-GLDPYIMESA-N	513.660	3.095	0	3	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95567574	ZCYJFEXSTRECPH-CMSZEEODSA-N	656.806	3.184	0	3	KGAF	
CCCOc1ccc([C@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC	2130744	DLRMMOGVTSBCSN-SLGOVJDISA-N	546.668	3.329	0	1	KGAF	biogenic
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccco1	3938048	ZIJTXZAMPUCYSG-HFOQERPQSA-N	574.579	3.216	0	1	KGAF	
COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1	14953429	KPACBFJTZSMBKD-OAQYLSRUSA-N	533.585	3.129	0	1	KGAF	in-vitro
C[C@@H](O)CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N	27197078	DWUSBSNQJAVZQW-LBBUWDOLSA-N	572.750	3.460	0	1	KGAF	
CC(=O)Nc1cccc(Cl)c1C(=O)OCC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	27314544	BPCVXHBXHRXWCS-JOCHJYFZSA-N	531.993	3.482	0	1	KGAF	
O=C1COc2ccccc2N1C1CCN(C[C@@H](O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCNC3)CC1	34804877	MZGWUWFJBFMLKV-JOCHJYFZSA-N	555.601	3.466	0	1	KGAF	
NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)Cc2ccccc2F)CC1	36285086	IIPUJCASDPYREK-AREMUKBSSA-N	615.537	3.111	0	1	KGAF	
CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C	40525909	CTXABLDXCRFKKK-ANNHOSHMSA-N	540.790	3.148	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1	72132792	HWLFXGMKBPQQDU-OTJWULCMSA-N	667.917	3.409	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC	82235980	QKYZOHCFRDGJIZ-GOTSBHOMSA-N	518.724	3.298	0	1	KGAF	
CC1(CO/C(C(=O)Nc2cccc(Cl)c2)=C(/C=N)N2CCN(S(=O)(=O)NCc3ccc(N)c(F)c3)CC2)CC1	84759597	LGYGBRKECGMKNZ-IDFMNWTKSA-N	579.098	3.330	0	1	KGAF	
COC(=O)[C@H](CCCCNC(=O)CNC(=O)OCc1ccccc1)NC(=O)[C@@H](CCCCNC(=O)CNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	95549798	QFIZAUYTFAEGQO-NOCHOARKSA-N	804.898	3.365	0	1	KGAF	
CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H](C)C(=O)OC)S(=O)(=O)c1ccc(OC)cc1	95554744	DIIUHRVFSKADHS-QGUKFAFCSA-N	564.701	3.384	0	1	KGAF	
C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95772239	QPGMDEPNDHHUAC-GBRARVNLSA-N	691.873	3.337	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95818983	PPWODYDMFVHKPN-NCXSOUSFSA-N	600.738	3.382	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)NC3CCCCC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95833028	OEGNUPQTXRKXRQ-SFYKDHMMSA-N	517.671	3.411	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/[C@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	101105133	KEEQQEKLEZRLDS-CYTVYDIXSA-N	514.615	3.343	0	1	KGAF	
NC(=O)[C@]12CC3C[C@@H](C1)[C@@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2	101676358	AKWMGLFHWVBCBK-LMDJCWJWSA-N	619.792	3.044	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104348422	MRCVRPNWDRSDFC-NSOVKSMOSA-N	607.752	3.472	0	1	KGAF	
Cn1c(N2CCO[C@@H](c3ccc(OCCN4CCN(C(=O)c5ccccc5)CC4)cc3)C2)nc(-c2ccncc2F)cc1=O	113089613	SMICINMWVMLYCP-SSEXGKCCSA-N	598.679	3.396	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3c(F)cccc3F)CC2)C1	118795906	ZMLIEXXBMBCQOG-UHFFFAOYSA-N	502.529	3.329	0	1	KGAF	
CO[C@@H]1[C@@H](F)CN(C(=O)Cn2cc(C(C)=O)c3cc(C)ncc32)[C@@H]1C(=O)NCc1cccc(Cl)c1F	144026717	ASKKYZAELDXVPF-WDJPJFJCSA-N	518.948	3.220	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@H](Cc1cccnc1)C(=O)O)[C@@H](C)CC	150352047	RJRATOSPCIEAAM-KWAGVCRFSA-N	886.060	3.083	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2CCCNC(=O)OCc2ccccc2)cc1	164197062	KNKCYLMEWLNKAW-FIRIVFDPSA-N	643.741	3.354	0	1	KGAF	
O=C(N[C@H]1C[C@@H](c2ccccc2F)CN(CC(F)(F)F)C1=O)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21	200747594	MKGOTRHHJCVLEJ-OKTISSRRSA-N	553.516	3.281	0	1	KGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NS(=O)(=O)CCN3CCC(O)CC3)no2)cc1C#N	214825585	MUPMCALCKNSBJJ-RUZDIDTESA-N	551.669	3.426	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H]([C@H]3C[C@H](C)C3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	255218133	HOMBQUINDCIKEH-WLZPZXIVSA-N	758.003	3.307	0	1	KGAF	
C/C=C/[C@H](NC(=O)OC(C)(C)C)[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	299808481	VARMQVXHTWHHLL-ZBUGBWAYSA-N	819.942	3.300	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1	299880983	NELUEWFQDXZJCP-VZPHFUHGSA-N	610.752	3.448	0	1	KGAF	
O=C(c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1)N1CCN(CCO)CC1	587141466	UMQHHQQWFCOXIR-UHFFFAOYSA-N	541.580	3.059	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587202839	BQFNQOGUFHZART-ZRFOLKJESA-N	547.612	3.290	0	1	KGAF	
O=C(Cn1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21)Nc1ccccc1	587300395	WKTXISHLFOCXKC-DZZZIPSPSA-N	694.693	3.231	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CC[C@H](c4ccccc4)c4ccc(O)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315270	LZSDNEFJWARKQC-QSZIYIPPSA-N	654.668	3.423	0	1	KGAF	
COc1c(C)cc(-c2csc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)n2)cc1C	587321860	SYOVRUMZAAMMDQ-NYPOPGEVSA-N	663.701	3.386	0	1	KGAF	
COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587374511	KQXSPCAPCHNIBT-ZWCUEREDSA-N	523.947	3.334	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C[C@@H]2NCCC[C@H]2O)(Cn2cnc3ccccc3c2=O)N1	587791173	FPRHMLRJOSZYDQ-KRCALCKTSA-N	515.427	3.231	0	1	KGAF	
COc1cc(-c2oc3cc(OC)c(OC(C)=O)c(OC(C)=O)c3c(=O)c2OC)cc(OC(C)=O)c1OC	685935562	CCJWTJMKRMHOHK-UHFFFAOYSA-N	516.455	3.270	0	1	KGAF	biogenic,in-vitro
CC(=O)N1CCN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)CC1	1772601631	NHUIKRQBPKKGGT-UHFFFAOYSA-N	636.757	3.333	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2/C=C\CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	1772603579	YAIAWMFLZPVXBW-XXGMCNAFSA-N	518.702	3.341	0	1	KGAF	
CC(C)C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](CC(C)C)NC(=O)C2(CCCC2)NC1=O	1772620856	ICQQZBNNXWKEJT-UMSUMUGOSA-N	512.695	3.173	0	1	KGAF	
Cc1nnc2c(=O)n(C3CCCC3)c3nc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4)ncc3n12	1857562725	IYTINVAIPFIAIB-UHFFFAOYSA-N	542.692	3.218	0	1	KGAF	
COC(=O)c1ccc(COc2ccc(Cl)cc2CN2CCN(C(=O)CNC(=O)C(F)(F)C(F)F)CC2)cc1	1857645179	NGAXCKXHWUZXFL-UHFFFAOYSA-N	559.944	3.366	0	1	KGAF	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C)N1C(=O)CN(C)CCN(C)CC(=O)N1[C@@H](C)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC	1857751486	UNZGOCLPBDIPOV-XVIYFPLKSA-N	656.784	3.188	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](OC[C@@H]2C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@@H]3C(C)C)OC[C@@H](O)[C@H]1OC(C)=O	2356428361	JJSZVBGQBLAMNL-IEWNTMKRSA-N	686.799	3.241	0	1	KGAF	
COc1cc(C[C@H](OC(=O)C=Cc2ccc3c(c2)O[C@H](C(=O)O)[C@H](c2ccc(O)c(OC)c2)O3)C(=O)O)ccc1O	2356475380	ZMVVNRHMWPOVBT-URORMMCBSA-N	566.515	3.333	0	1	KGAF	
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@H]1[C@]3(C)[C@H](O)[C@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C	2356666407	XINWIYRZMVOZCJ-OGPJVGDESA-N	638.883	3.296	0	1	KGAF	
CC(C)C[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccc(O)cc2)C(=O)C(=O)N1CCc1ccccc1	95568673	BXNOXEQEBCEHFT-BBACVFHCSA-N	709.888	3.371	0	3	KGAF	
CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	4417109	GLSRERHLOFBTLW-GSDHBNRESA-N	525.646	3.012	0	1	KGAF	
CC(C)CNC(=O)CNC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1	14961899	DBCFJBGCSOIBHU-BTYSJIOQSA-N	639.794	3.415	0	1	KGAF	
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)[C@H]1c1ccc(F)c(F)c1	27547476	VRERDSWPFMZSEX-VWLOTQADSA-N	557.598	3.409	0	1	KGAF	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CCCC(=O)O)CC4)ccc3OCC)nc12	28895602	NGOQJWHOACWDGX-UHFFFAOYSA-N	545.662	3.330	0	1	KGAF	
COCCOC(=O)N(C)[C@@H]1CCC[C@@H]([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1	29567483	RMIHUCKIXBQQLS-PQNGQFLHSA-N	534.631	3.367	0	1	KGAF	
O=C(O)c1cn(C2CCN(C(=O)N[C@@H]3N=C(c4ccccc4)c4ccccc4N(CC(F)(F)F)C3=O)CC2)c(O)n1	36177846	RTFFDQKFVGCWJK-QFIPXVFZSA-N	570.528	3.406	0	1	KGAF	
CC1=C2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C	49778055	OFWIRPXDLBDEFC-IGPDRLGKSA-N	632.835	3.383	0	1	KGAF	
C[C@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1	64560857	AEACXIXTPAQTGN-LBPRGKRZSA-N	509.872	3.392	0	1	KGAF	
CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCN(c3ncncc3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C	71296456	MMCGENFUFLRCPV-YZNIXAGQSA-N	571.788	3.351	0	1	KGAF	
COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2oc3cc(O)ccc3c(=O)c2C)cc1	71341616	AWMRMUHOQDZIOT-DEOSSOPVSA-N	528.561	3.085	0	1	KGAF	
CCOc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc1	82197689	AONLAAREUUJCAD-VPUSJEBWSA-N	502.615	3.467	0	1	KGAF	
COc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1	95893248	VRPVHEJOGHTQDQ-CWDLOFLHSA-N	537.613	3.470	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccc2ncccc2c1)C(=O)N[C@H](C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1	96142596	LJLMDUVMXCGGEM-DFXYEROKSA-N	551.647	3.484	0	1	KGAF	
O=C(NCCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)OCc1ccccc1	104334133	OSGQFDBNWKGYCG-CONSDPRKSA-N	627.742	3.216	0	1	KGAF	
COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	104452682	VTPKGTBCIFQAIE-XZWHSSHBSA-N	634.774	3.406	0	1	KGAF	
O=c1ccn(COCCCS(=O)(=O)NC(c2cccc(OCC3CC3)c2)c2cccc(OCC3CC3)c2)c(=O)[nH]1	116100845	ZHNOVYIFKNTPNO-UHFFFAOYSA-N	569.680	3.187	0	1	KGAF	
COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)N(C)C(=O)CO6)(CC3)CO4)c2n1	149177831	BGTUUOBDDMDNLS-UHFFFAOYSA-N	507.566	3.332	0	1	KGAF	
COC(=O)n1cc(C[C@@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	169323092	ALNKYQMLZWZRGR-LRAUYJCASA-N	746.865	3.327	0	1	KGAF	
CC(C)=CCc1cc(C(=O)OC[C@@H]2CCN3CCC[C@@H]23)cc(CC=C(C)C)c1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	205746493	DAFPNYIDCGNPKO-DREIUISMSA-N	529.674	3.163	0	1	KGAF	
C[C@H](CCC[C@H](CO)COS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	261496683	KAOLEMQCYWHOJQ-HNYOWAAGSA-N	532.740	3.182	0	1	KGAF	endogenous,in-man
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	535386635	QJZCNFGUZPMYAX-BUXLTGKBSA-N	529.696	3.421	0	1	KGAF	in-vitro
COc1cc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Cl	586936177	NYQJLPPKIOFZAL-GOSISDBHSA-N	501.996	3.339	0	1	KGAF	
CC[C@@H](C)c1ccc(OC)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587307402	MNMIXANCUJCVRL-RBVMXFNCSA-N	608.640	3.159	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OCc4ccc5nsnc5c4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587323302	ZCKMRCXMVXVSGO-ZRNVJYDMSA-N	686.695	3.221	0	1	KGAF	
COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587697750	MPZHZYFWELSNFL-RKFFSXRUSA-N	510.791	3.345	0	1	KGAF	
CCOC(=O)[C@@H](Oc1ccc(Cl)cc1)[C@]1(C)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961788126	QMKQQIDBBYWOCJ-PJGOFDOSSA-N	608.091	3.258	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)C2(CCCC2)NC(=O)[C@H](CC(C)C)NCCOc2ccccc2/C=C\CNC1=O	1772602172	KWYCJKRVGBHBOZ-RAHDEKAGSA-N	512.695	3.173	0	1	KGAF	
CCSC(SCC)[C@H](Cc1cnc[nH]1)NC[C@@H]1[C@H](NC(=O)CNC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(Br)cc1	1857587204	FTWWXMYPJBVQBH-UCOBHNDSSA-N	794.883	3.323	0	1	KGAF	
O=C(O)c1cn([C@H]2CCCC[C@@H]2n2cc(C(=O)O)c(=O)c3cc(N4CCNCC4)c(F)c(F)c32)c2c(F)c(F)c(N3CCNCC3)cc2c1=O	1857589639	VMQNTBHAFRWZGX-VXKWHMMOSA-N	698.674	3.445	0	1	KGAF	
CCS(=O)(=O)c1ccc([C@H](NS(C)(=O)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1	1857615621	PNRFTFMBWZTBEC-INIZCTEOSA-N	562.510	3.021	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2ncc3[nH]c(=Nc4ccccc4)n(C)c3n2)c(OC)cc1N(C)CCN(C)C	1857756166	GKRZXPJUTVUXOK-UHFFFAOYSA-N	515.622	3.403	0	1	KGAF	
Cc1c(F)c(O)nc(=O)n1[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2cccc3ccccc23)[C@@H](O)[C@H]1O	1857757412	TYQAHBQPWBRGFM-BHIQASLESA-N	643.561	3.094	0	1	KGAF	
COc1ccc2c(c1)CCN(C(=O)C[C@H]1SC(=O)NC1=O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1	1857763119	QKZZXQLQWKYGRH-TZIWHRDSSA-N	547.656	3.325	0	1	KGAF	
COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccc(Cl)cc2)CC1	2356298147	XGEJKSXJRUIWPM-QZNHQXDQSA-N	519.111	3.160	0	1	KGAF	
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](OC(=O)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	2356369713	YTJWCVAKZWQSRJ-VLLQUNEJSA-N	664.833	3.258	0	1	KGAF	
CC[C@H](C)CCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@H](CC(C)C)[C@H]1Cc2cccc(O)c2C(=O)O1	2356387588	ZVCHVUGBSCBZKK-ZMQNPNHZSA-N	730.900	3.083	0	1	KGAF	
C[C@@H]1CC[C@@]2(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]3(C(=O)O)C(=CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	2356428234	CLZXUPFAWZANJB-IYSWCADYSA-N	648.834	3.413	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]3(C)[C@@]4(O)CC[C@]3(O)[C@H](C)O)C2)O[C@H](C)[C@@H]1O	2356678775	SMOUAFMAHYJWIP-NCUAAMLYSA-N	632.791	3.102	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc2cn(nn2)CCCC1=O	95699147	WYPGSQIBOYUSAK-CZSZKKDXSA-N	551.648	3.154	0	3	KGAF	
CC(C)OC(=O)[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12	26651793	NQXSBCTYTMQGGJ-IYGIBWMDSA-N	689.854	3.466	0	1	KGAF	
O=C(CN1CCCC[C@H]1CCO)Nc1nc2cc3nc(NC(=O)CN4CCCC[C@@H]4CCO)sc3cc2s1	27109728	ZZUBVGVQXRTADV-HDICACEKSA-N	560.746	3.257	0	1	KGAF	
CN1CCN(c2ccc(Nc3ccc4c(c3)N(c3nc5c(s3)C(=O)NC(C)(C)C5)CCO4)nn2)CC1	40423448	SLVOAUDZJJTTLJ-UHFFFAOYSA-N	506.636	3.024	0	1	KGAF	
CCOC(=O)[C@@H](N[P@](=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12)C(C)C	43069980	FZNRFQGCOQPSNG-JFHOXIKCSA-N	558.532	3.210	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)O3)cc1	95820327	HRANYFDCXZEPRE-UMDYSXRGSA-N	721.899	3.346	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95833320	VFSMYMRASGBKJL-VWKPWSFCSA-N	530.626	3.205	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)C2=O	95847416	NCOUHAQZFAUFOD-UYPAYLBCSA-N	600.694	3.173	0	1	KGAF	
CC(C)(C)c1cccc(CN[C@H]2C[S@](=O)C[C@@H](Cc3cc(F)c(N)c(O[C@H](CO)C(F)(F)F)c3)[C@@H]2O)c1	96284117	KVJZSBQIJYQMHT-OMRLEUNDSA-N	546.627	3.448	0	1	KGAF	
NCCN(CCO)CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1	104961434	WZJKORLTLHSXRC-MHZLTWQESA-N	562.692	3.323	0	1	KGAF	
CN(C)C(=O)Cn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(OC(F)F)c2)CC3)n1	143074331	XFPQJINFGMWVNA-UHFFFAOYSA-N	508.533	3.196	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccc(C#N)cc2OC12CCOCC2	144137687	VHZOTCUSUQHZSC-URAOTHONSA-N	589.656	3.336	0	1	KGAF	
CCc1nn(C)c2c1[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2	145851106	DEXNUMVWXZEXTR-DIPILFDCSA-N	561.002	3.088	0	1	KGAF	
Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2ccc(-c3cc4ccc(C(=O)O)cc4[nH]3)cc2N(CC(=O)O)CC(=O)O)c1	150345576	STQKSRJCLRVFMB-UHFFFAOYSA-N	649.609	3.251	0	1	KGAF	
O=C(OCc1ccccc1)[C@@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]2(CCO2)[C@@H]1O)Oc1ccccc1)c1ccccc1	150602914	PTRHBEBJISUHFP-MXMURJDYSA-N	649.593	3.232	0	1	KGAF	
CN(Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	206316949	UFXDBVWUCCBTIQ-RUZDIDTESA-N	513.570	3.377	0	1	KGAF	
CC1=CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C	255220323	IUYCNXIIKHNHTO-RDZWBDNASA-N	750.967	3.377	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1)C(=O)c1ccccc1	299875923	DTGQSDVZMFEONW-JCYYIGJDSA-N	535.685	3.045	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	299885706	VWKBGANTVCSYDJ-BBVXACFBSA-N	520.674	3.172	0	1	KGAF	
COC(=O)c1ccnc2[nH]c([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@@H]3O)nc12	586913436	ZHZRBQKFKGCMNA-KEHXJNFNSA-N	595.693	3.142	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)[C@@H](C)O)cc1	586934281	FGJDFPIZRQASBE-JLCFBVMHSA-N	551.046	3.426	0	1	KGAF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Br)c(Br)cc4[nH]3)CC2)CC1	586956001	QHJRQQDSEZBKIE-UHFFFAOYSA-N	563.316	3.401	0	1	KGAF	
COC(=O)c1c(-c2ccc(Cl)cc2)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)n(C)c1C	587286995	UGGLQSWLTQEXRA-CBCGCEDMSA-N	708.116	3.391	0	1	KGAF	
COC(=O)c1ccccc1OCc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC	587304689	BJGQCNSIZZBCIT-DZHQCUSQSA-N	716.692	3.011	0	1	KGAF	
COc1ccc([C@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c(OCc2cccnc2)c1	961779680	HDSYWJCYEDUDGQ-GCRSFRQPSA-N	594.668	3.450	0	1	KGAF	
COC(=O)[C@@H]1Cc2ccc(O)cc2[C@]2(C=C(CO)OCC2=O)N1C(=O)OCC1c2ccccc2-c2ccccc21	963376719	AHVODIAYLIUTRK-DHIFEGFHSA-N	541.556	3.412	0	1	KGAF	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@@]5(CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)N[C@H](C(=O)O)Cc1ccc(O)c(C)c15	963488950	GZNIYJIPGXFLEU-RPZPJWCTSA-N	581.706	3.292	0	1	KGAF	
CC(C)NC(=O)OC1CCN(c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@H]6[C@H]5OC[C@H]6O)nc4cc3Cl)cc2)CC1	1772637081	VHWHYFCENXKFDN-KOVSNXQUSA-N	558.035	3.288	0	1	KGAF	
COc1ncc(-c2cc(OC[C@@H]3CCCN(Cc4c(C)nn(C)c4C)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O	1857651993	WIGDQQNRWZTUGX-LJQANCHMSA-N	568.704	3.052	0	1	KGAF	
CC(C)CCC[C@@H](C)[C@@H]1[C@H](OS(=O)(=O)O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356377980	RPBKOEWTHXHPHQ-DMIHGXATSA-N	532.740	3.323	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC3=C(C(=O)O)[C@](O)(CO[C@@H]4CCC[C@H](NC)C4)C[C@]32[C@@H](C)C[C@H]1Cc1ccccc1	2356473715	OCALXGLDHLUGLK-NNMPLKCLSA-N	649.877	3.123	0	1	KGAF	
C[C@@H]1O[C@H](O[C@H]2C[C@@](O)([C@@H](C)[C@@H](O)[C@@H](C)[C@H]3OC(=O)C=CC=C[C@@H](C)[C@@H]([C@H](C)[C@H](O)[C@H](C)[C@]4(O)C[C@H](O[C@@H]5C[C@H](O)[C@H](O)[C@H](C)O5)[C@H](C)[C@H](C)O4)OC(=O)C=CC=C[C@H]3C)O[C@H](C)[C@@H]2C)C[C@H](O)[C@@H]1O	2356695883	AINKKNUSCZUEJM-ABNGUQEISA-N	997.226	3.338	0	1	KGAF	
CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)cc1	72135723	RWNXWVBLAJEKFB-FJRSXGRASA-N	528.008	3.419	0	3	KGAF	
CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1F)C(=O)c1ccccc1	4500085	RPXAAQIQLTZASL-AZGAKELHSA-N	503.574	3.400	0	1	KGAF	
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)C(C)C	14853692	KHLDVDGEVBRYTL-RHDNAEHESA-N	534.606	3.090	0	1	KGAF	biogenic
CC(C)(C)NC(=O)[C@@H]1CN(CCCc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1	26378283	QIZHTCXZLIEVJQ-GCXHJFECSA-N	580.770	3.007	0	1	KGAF	
COC(=O)c1cc(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(C(=O)O)C(=O)O	26404442	SOWAJUYOOCWKBH-VMPREFPWSA-N	643.693	3.138	0	1	KGAF	
CC(C)N(C(=O)CN1C(=O)[C@@H](NC(=O)N2CCNCC2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1	27561832	GSCHOTYMMHMZKK-MUUNZHRXSA-N	554.651	3.123	0	1	KGAF	
O=C(CO)NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1	28903116	VWQGZWGCZQZISM-UHFFFAOYSA-N	528.592	3.083	0	1	KGAF	
CN(C)CCNCCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21	49072966	JKYVJQWMGYWEPL-UHFFFAOYSA-N	529.649	3.125	0	1	KGAF	
CCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(CC)CC)CC3)cc(-c3ccccc3)n2)CC1	49763255	DDKMGIAFBBKSKW-NDEPHWFRSA-N	664.804	3.487	0	1	KGAF	
C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(F)(F)F	53312921	ANYRGKDIMNZCCO-LBPRGKRZSA-N	526.459	3.191	0	1	KGAF	
COCCCN1C(=O)CO[C@@H]2C=CC(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@H]21	64436441	YRPYLNFZCQQUNP-FTOUHTJISA-N	621.731	3.089	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C3CCC3)c3ccccc3)C(C)=C1C2(C)C	95543999	XPNOVMCDWZCYMO-MHHARFCSSA-N	831.912	3.222	0	1	KGAF	
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1=O)S(=O)(=O)c1ccc2ncsc2c1	95554393	JKHQJAXRLPWNHI-PVERMEFCSA-N	575.709	3.347	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95693842	KGYIFIZLZVXLPC-CEYNDMKZSA-N	501.599	3.417	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1	95753529	RGRLROMATPOZOC-VZUSRKGYSA-N	590.743	3.021	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95754575	GUUSTFSMUQQLLJ-CSODHUTKSA-N	591.674	3.499	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95848081	BTLFULALILTTIG-UYPAYLBCSA-N	509.603	3.116	0	1	KGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCc1ccccc1F	95886962	QSKFIJGPRYPTIO-JVSAHFFESA-N	505.974	3.327	0	1	KGAF	
COc1ccc([C@]23Oc4cc5c(c(OC)c4[C@](O)([C@@H](C(=O)N4CCC[C@H]4NC(=O)C(C)C)[C@@H]2c2ccccc2)[C@@H]3O)OCO5)cc1	95919028	HAFLZKVDLUXIRO-VOIPCOBNSA-N	630.694	3.403	0	1	KGAF	biogenic,in-vitro
O=C(Nc1ccc(OCCO)cc1)Nc1ccc(-c2nc(N3[C@H]4CC[C@@H]3COC4)nc(N3[C@@H]4CC[C@@H]3COC4)n2)cc1	101335835	JIYAJGRQHOMQIB-VPBXCIAMSA-N	573.654	3.289	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104378756	CGQRYEABBBNVEF-FQLXRVMXSA-N	607.752	3.472	0	1	KGAF	
O=C(NC1CCCCC1)[C@H]1N(CCCN2CCOCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@]12O3	104761807	FDQCORKQRDGYQF-MOHFTYJVSA-N	591.536	3.254	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc2cccc(OC)c2OC)cs1	104943720	SEGDYXVMNCLCAF-FQEVSTJZSA-N	572.709	3.468	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)CSC(=S)c3ccccc3)nc(NC[C@@H](C)O)c2cc1OC	105112011	UUFBMDFMUVTESR-QGZVFWFLSA-N	543.715	3.443	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ncc(F)cc3F)CC2)C1	118809374	YQEIDFOUOVKUSQ-UHFFFAOYSA-N	518.532	3.116	0	1	KGAF	
CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OC[C@H]6CC(C)(C)C(=O)N6)ccn5)n4)ccc3[nH]2)CC1	145294235	OHLPHJYPQRRJKV-OAQYLSRUSA-N	554.655	3.445	0	1	KGAF	
CC(C)CNc1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O	169320995	DCTDWZMGFOUPBE-NVQRDWNXSA-N	527.927	3.473	0	1	KGAF	
COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2	169342859	HTIYWRPEJUWDNO-JJEOQYAHSA-N	515.515	3.192	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[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	169354033	ZTDKVMADJVBLJN-JGMXCONDSA-N	910.108	3.470	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@@H](C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCOP(=O)(O)O)C(C)C)C(=O)NCc1ccccn1	169712509	JNZVHVKLIVQYNX-IMVHHADASA-N	996.157	3.184	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1	169729358	PHGDNPOOFYBGFL-FGDZOAGASA-N	797.991	3.221	0	1	KGAF	
Cc1c(F)cncc1-n1c([C@@H](Nc2nc(N)nc(N)c2C#N)C2CC2)nc2c(F)ccc(Cl)c2c1=O	220863549	RUJUEGGBXZIVFT-KRWDZBQOSA-N	509.908	3.410	0	1	KGAF	
CC[C@@H](C)[C@H](O)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@]3(C)[C@@H](C[C@H]4C(C)(C)OC(=O)C[C@H](OC(C)=O)[C@@]42C)O[C@]32[C@H](O)C[C@@H](c3ccoc3)[C@]12C	255271483	UIIWYOJCIFBCRA-OXSGSFIOSA-N	632.747	3.271	0	1	KGAF	
CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(CO)CC[C@]12C	255274884	WCKZLYQEEPCCGL-ODMNCKKZSA-N	636.867	3.073	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)cc1	299858915	FDMCELUWEUVTNC-BDYUSTAISA-N	577.707	3.086	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)OCc1ccccc1	587227069	YHZXKDMAOPVTCE-XDSPJLLDSA-N	731.854	3.194	0	1	KGAF	
Nc1cc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)ccc1CC(=O)O	587250710	XRVQECUZYOTANC-UHFFFAOYSA-N	509.505	3.362	0	1	KGAF	
C[C@]1(c2ccc(SC(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288433	FKIPBYVIAGYYPO-MJBHHAKGSA-N	618.607	3.126	0	1	KGAF	
Cc1ccc(Oc2ncccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587306802	RQIRGNBMXKENLB-YOPJJWGNSA-N	629.618	3.133	0	1	KGAF	
COc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C(C)(C)C	587307581	NKHXRJYCGSQXFE-YOPJJWGNSA-N	622.667	3.117	0	1	KGAF	
COc1cccc([C@]2(c3coc4ccc(O)cc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587314809	IWMHYDZHLRAGCF-QPBKTWBUSA-N	684.650	3.300	0	1	KGAF	
CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCNCC3)nc21	587726806	KXBATYGYSNVYQP-RZFZLAGVSA-N	534.405	3.118	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1sccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1	587847782	YHSBJWXOHWARMJ-IOOKCEEASA-N	551.463	3.464	0	1	KGAF	
CSc1ccc(Cn2ncn(-c3ccc(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)c2=O)cc1	1857759436	SJPMLXAGZVIWOL-DEOSSOPVSA-N	572.548	3.144	0	1	KGAF	
CS(=O)(=O)c1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cccnc45)C3)n2-c2ccccc2F)nc1	1911572083	LBUVXBLWWXNUHN-QAQDUYKDSA-N	543.584	3.491	0	1	KGAF	
CC(C)CC[C@H](O)[C@H](C)[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356504619	YCZAEBFSTKVRIP-RDMATRRKSA-N	580.803	3.153	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O	2356782354	DWNZUXFPSQNUTK-LCKANNFQSA-N	930.113	3.406	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H](C)CC[C@H](O)C(C)C)C[C@H](O)[C@@H]12	2356785635	ALKPRKLBADEUHM-HWCHUBEQSA-N	582.819	3.498	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1	95699146	WYPGSQIBOYUSAK-STWLZBDKSA-N	551.648	3.154	0	3	KGAF	
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	13546874	ITMUUFDDBRYVNJ-PKICRVPOSA-N	518.691	3.153	0	1	KGAF	
COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12	27754954	UQUFRFSCUYVXBM-ADWVOTLJSA-N	655.796	3.263	0	1	KGAF	
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)c1ccccc1	28572211	VAQVHYUGAUVNMW-JOXMNYJJSA-N	750.938	3.146	0	1	KGAF	
CCN(CC)CCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2	29046585	XUYNPGDPUWXDRI-UHFFFAOYSA-N	622.795	3.368	0	1	KGAF	
N[C@H](Cc1cc(I)c(OCCc2cccc(O)c2)c(I)c1)C(=O)O	36011789	NXOGUYHNNWMVAX-OAHLLOKOSA-N	553.134	3.177	0	1	KGAF	
Cc1cc(N2CCN(CC(=O)NCCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12	49784464	CNSKMPGFRZEZNV-XMMPIXPASA-N	582.080	3.233	0	1	KGAF	
COc1ccnc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](OC)C3)sc2C(=O)O)n1	59130173	SZSDINAPKOESMU-MNOVXSKESA-N	541.417	3.274	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(N)c3)C(=O)O2)cc1	64447900	OFNCFSBPAWRJCQ-NHKHRBQYSA-N	610.733	3.038	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	64499235	KQTBMWSEIIBSGS-KDWADUSMSA-N	609.771	3.256	0	1	KGAF	
CC[C@H](C)CNC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O	95551966	JJCHUSVSNFOQEZ-NSJYEVAZSA-N	791.010	3.266	0	1	KGAF	
CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1	95556915	BHXSZKLTWORWNB-UHFFFAOYSA-N	518.666	3.084	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95569720	DNKUYHDHYPGMDW-OWOAZTCBSA-N	546.624	3.415	0	1	KGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1	95599513	JTCZGLOUSBJUER-JLHGSKIFSA-N	553.530	3.337	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCO)[C@H]2O)[C@@]2(C)C[C@H](C)[C@H](O2)[C@H](C)[C@@H](O)[C@]1(C)O	95611220	NJKSIPRBZKSPLT-JDYIMPIJSA-N	731.965	3.015	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccn2)O3)cc1	95712189	FSMSFAKZRWTXCQ-OUDXUNEISA-N	518.614	3.073	0	1	KGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95716495	RGTYKWUUEJZRMQ-NMMYMHLASA-N	503.665	3.482	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)O3)cc1	95751385	IUQZJOHZICLGIR-MBWUYLOXSA-N	655.836	3.183	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O	95847593	VEHOFTGYFVZQOQ-BVFVYWQFSA-N	503.603	3.081	0	1	KGAF	
OC[C@H]1O[C@@H](n2cnc3c(NCCC(c4ccccc4)c4ccccc4)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O	96900611	RITGAYJWPIUKJI-CTDWIVFPSA-N	544.656	3.426	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1	100341168	GLNHPLWVCHUFHB-CMPWMSKVSA-N	592.653	3.094	0	1	KGAF	
O=C(O)c1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CCS3(=O)=O)cc1	114516726	CXZNGDWRFRSXRB-UHFFFAOYSA-N	520.972	3.273	0	1	KGAF	
Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12	150528716	JQLTWKBKUQSAIX-UHFFFAOYSA-N	991.241	3.213	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2	164212801	ARKAIGCRMITGRA-POURPWNDSA-N	653.777	3.036	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@H](N)CC3)n1	165574386	SNNWMKAWBPSVPV-WIYYLYMNSA-N	510.447	3.079	0	1	KGAF	
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)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	169318888	RSOHUYFQKASAML-YUYYATAMSA-N	632.835	3.385	0	1	KGAF	
Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)N4CCC(CCO)CC4)cn3)[C@H](C)C2)c1C	201147930	KIXNSOUENSBRIS-OAQYLSRUSA-N	529.689	3.424	0	1	KGAF	
C/C1=C\C=C\C=C\C=C\C=C\C[C@@H]2C[C@H](O)C[C@](O)(C[C@H](O)C[C@@H](O)/C=C/C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](C(C)C)OC1=O)O2	255212953	GNBZLAGSSMIGCG-FIHHPWGASA-N	692.887	3.056	0	1	KGAF	
COC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O	255259505	PMHQEEVEMWGOAI-HVTOOLEBSA-N	664.877	3.136	0	1	KGAF	
CCOC(=O)C1=C(Nc2ccc(C(=O)OCC)cc2)C(=O)N(c2ccc(C(=O)OCC)cc2)[C@@H]1C(=O)OCC	299821700	KLMXUHXNTRDEKO-QHCPKHFHSA-N	538.553	3.248	0	1	KGAF	
COc1nc(OC)c2c(ccn2CC[C@@]2(O)NC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)n1	473154770	LOCPMEXRAAZBCX-NDEPHWFRSA-N	516.554	3.302	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(Cl)cnc(Cl)c4[nH]3)cccc12	586935558	LTUHZVAGJAAWCU-CQSZACIVSA-N	507.403	3.379	0	1	KGAF	
Nc1ncnc2[nH]c([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)nc12	586952350	IURAEAIHDHJMER-QHCPKHFHSA-N	555.620	3.493	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cnc3ccccc3c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127497	ZGJVMMBGZNXKIZ-ORYMTKCHSA-N	888.861	3.253	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cnn(-c4ccccc4)c2)(c2cc(Br)ccc2O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281550	HVIZOXCCOIPXGE-HLFLDCRVSA-N	759.562	3.494	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2cc(F)ccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290329	JUTPQAXKLSRNIB-NDEKLWFNSA-N	634.584	3.118	0	1	KGAF	
CCC[C@]1(c2cc(C)sc2C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314523	LMVRFFZOPNLGNJ-CVIZDBQZSA-N	598.670	3.270	0	1	KGAF	
C[C@@H]1C[C@H](c2ccccc2)C[C@@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587314554	ZZLOZMPONLRANV-MKFAWDMLSA-N	604.652	3.239	0	1	KGAF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccccc23)N1	962926634	YBCTZKBHUAUXOG-YZNIXAGQSA-N	512.585	3.494	0	1	KGAF	
COCCNC(=O)COc1ccc(Cl)cc1[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963150723	SBIGWDMMVWWDHK-VQIMIIECSA-N	526.011	3.274	0	1	KGAF	
CCn1nc(C)c([C@@]2(CC(=O)C(=O)OC)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1C	963173388	LJDUBSVNYWQWLP-KKSFZXQISA-N	501.889	3.167	0	1	KGAF	
CCCc1ccc(S(=O)(=O)NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1	1772585068	VBNNXMNLIXQXKX-BVIJCPSYSA-N	536.694	3.302	0	1	KGAF	
CCN(CC)C(=O)/C=C/C=C(\C)[C@@H]1CC=CC=C[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@@H](N2)C(=O)O1	1857626763	IZWXKEAKTQOBRU-BVDIRCJLSA-N	836.040	3.198	0	1	KGAF	
CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(O)C2)c1	1857641257	OFBABNCAYHDFSH-KRWDZBQOSA-N	505.648	3.161	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@@]4(C)[C@@H]5[C@@H](O)C[C@H](C(C)C)[C@]5(C)CC[C@]4(C)[C@@H]3[C@H](O)C[C@H]2C(C)(C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356474203	IIEZTQGGXCNWOJ-RZUGYBBXSA-N	678.904	3.332	0	1	KGAF	
COc1cc(C=CC(=O)O[C@@H]2C[C@H]3[C@@H](O)[C@H](OC(=O)C=Cc4cc(OC)c(OC)c(OC)c4)[C@@H](C2)N3C)cc(OC)c1OC	2356551475	GYERRJFXENPCTB-JYFSLDBVSA-N	613.660	3.126	0	1	KGAF	
CC(C)(O)[C@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@@]3(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(=O)[C@]23C)O1	2356593225	BXULRKKHDGLDJA-HGWOVUNJSA-N	620.824	3.108	0	1	KGAF	
CCOC(=O)[C@@H](C)N(C(=O)OC(C)(C)C)S(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C	36383092	SVSCFQHRGARECX-MJGOQNOKSA-N	500.614	3.120	0	3	KGAF	
COc1ccc(CNC(=O)O[C@]23CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]2(O)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1OC	95571240	YKLBLLCUAQIZET-IOWSJCHKSA-N	678.761	3.035	0	3	KGAF	
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	8035252	MYEJFUXQJGHEQK-JURRNATDSA-N	530.658	3.014	0	1	KGAF	
Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1	20106839	UOBMFSXQYMYHJB-HGQALCJKSA-N	500.599	3.128	0	1	KGAF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CNC(=O)[C@@H](CCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)C(C)C)C(=O)O	26249236	JILXFUQMUGLWJK-UGUVCCSPSA-N	678.868	3.236	0	1	KGAF	
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C	26258046	BYZVEFKGXBGMQU-XJYHXZFBSA-N	691.892	3.186	0	1	KGAF	
CC(C)(CC(=O)O)CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	27518711	JUKFCBROSYMBDZ-CNZYGJSRSA-N	522.610	3.316	0	1	KGAF	
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1	27548147	DGEAUDLGOCKKKO-XMMPIXPASA-N	629.722	3.367	0	1	KGAF	
CN(C)CCCOc1ccc([C@@H](NC(=O)c2ccc(-c3cccc(NC(=O)c4ccc5[nH]c(=O)c(=O)[nH]c5c4)c3)o2)C(N)=O)cc1	28386457	UBRNXTSDXNMBLB-MUUNZHRXSA-N	624.654	3.016	0	1	KGAF	
Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CCCC2)c(C)c1	28952368	GKHDPJJGUXXRIQ-QHCPKHFHSA-N	518.580	3.385	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C1CCCCC1	29342892	AHFUJJHWTNWRFD-XJXBIZEQSA-N	595.803	3.266	0	1	KGAF	
CCCCn1c(=O)n(CCOc2ccc(C(=O)O)cc2)c(=O)n(C(c2ccccc2)c2ccccc2)c1=O	36310641	HATCXGQFRSVOMP-UHFFFAOYSA-N	515.566	3.387	0	1	KGAF	
CCOC(=O)c1cccc(O[P@](=O)(N[C@@H](C)C(=O)OC)OC[C@H]2C=C[C@@H](n3cnc4c(N)ncnc43)C2)c1	44053375	HDSZJDNEPZBGNK-GAGGCORWSA-N	544.505	3.057	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(C)CCOC)cc(-c3ccccc3)n2)CC1	49745861	KKSJAEIYZFSFAS-VWLOTQADSA-N	597.713	3.265	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(Oc2ccncn2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2	49937625	HXCGQJGIWICBTF-DJTBQIKZSA-N	670.741	3.104	0	1	KGAF	
C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1	68106454	GWUUUBJJIFXOJG-BPCSTXOPSA-N	648.613	3.496	0	1	KGAF	
CCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@](O)(C=C[C@@H]2NC[C@H](C)O)[C@@H]1OC(=O)/C(=C/c1ccc(O)c(OC)c1)C[C@@H]1c2cc(CCO)ccc2CC[C@@H]1CO	85595343	SZIJBNDKJAKCGW-DQKDPXIPSA-N	767.913	3.199	0	1	KGAF	biogenic,in-vitro
CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(C(C)(C)C)CC3)n(C)c2n1	95555611	HGGYKZNYJJOEKH-UHFFFAOYSA-N	517.682	3.017	0	1	KGAF	
COc1cccc(COc2ccc(C(=O)c3c(OCc4cccc(OC)c4)cc(OC)cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1	95575542	MSSOEPAQDONULE-JYYCPQESSA-N	662.688	3.280	0	1	KGAF	
CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CCCNC1=O	95612779	DZLHHFMBZAYQCZ-ZQPNNPFBSA-N	853.078	3.459	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@@H](C)O2	95848978	HWNPXKMEKYPYHZ-TZKYFUQOSA-N	636.816	3.066	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O	95853162	NGHZCWRCBPRMGW-PBDKAQRYSA-N	554.688	3.017	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@H]1C	95865310	GPEXLPSANWTTMU-YVHKJVDXSA-N	543.583	3.337	0	1	KGAF	
COC(=O)[C@H]1[C@@H](OC(C)=O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc3c(c2)OCO3)[C@H]1c1ccccc1	95914865	LKTVHWYLAFQHAX-WUCHJKDHSA-N	548.544	3.426	0	1	KGAF	biogenic,in-vitro
CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(Cl)ccc4OCc4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O	101034259	DGZKRHKJMSCQBD-PFBLAMEFSA-N	569.449	3.353	0	1	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2	104454764	VADLAZDNRQFWHT-WGHVJBFBSA-N	593.721	3.479	0	1	KGAF	
COc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc1OC	104478668	MSLDISFQARFCFX-SXOMAYOGSA-N	559.663	3.321	0	1	KGAF	
CN(C)S(=O)(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F	117294605	MSLDTQOTSKJDJZ-WKCHPHFGSA-N	506.619	3.083	0	1	KGAF	
C[C@H](CCC[C@H](CO)COS(=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]1C[C@H]3O	118913638	KAOLEMQCYWHOJQ-MHAQCJASSA-N	532.740	3.182	0	1	KGAF	in-man
NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2c(Cl)cccc12	148185934	OOEHQBJLJAEDCA-ACJLOTCBSA-N	509.340	3.442	0	1	KGAF	
C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O	150566193	UOMYCWQQWMTPFI-HXSCCUKKSA-N	884.007	3.265	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](C(C)=O)[C@@H](OC(=O)c4ccccc4)[C@]2(OC(C)=O)[C@H]1OC(=O)c1ccccc1)[C@H]3OC(C)=O	150577920	IXAUWGHEZGONKX-JOEUWEFNSA-N	680.703	3.140	0	1	KGAF	
CC(C)[C@@H]1OC(=O)/C=C\C=C\C=C/C=C\C=C/C=C\C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\[C@@H]1C	169331850	LSYAYTGVPHMMBZ-DVSWGAELSA-N	720.941	3.102	0	1	KGAF	
CC[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](C)CO2)C[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621676	KGYZXPBLSHLNAJ-MXVNRLHHSA-N	610.829	3.369	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)O[C@@H](C)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1O	221163300	WVYVPDZWHALUDA-DPBFEXOLSA-N	551.512	3.133	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4C3=C[C@@H](O)OC3=O)[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C	238731954	SRKFIGKYKHKVIX-DIKXRKNASA-N	584.662	3.365	0	1	KGAF	
NC(=O)C(=O)[C@@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)O[C@H]1C[C@H]3CC[C@H]1C3)C1CCCCC1)C2(Cl)Cl	253664561	GJIHPKAZFQTPQC-GBUVVRNUSA-N	625.594	3.210	0	1	KGAF	
COC(=O)C[C@H](NC(=O)CNC12C[C@@H]3C[C@H](C1)CC(NC(=O)[C@H](CCCCN)NC(=O)OCC1c4ccccc4-c4ccccc41)(C3)C2)C(=O)N[C@@H](C(=O)OC)C(C)C	299812778	VOCAMHMGGUIVNV-HXAXTGJSSA-N	816.997	3.182	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC	299882371	PPJQAKUMXCQZAU-NQHRYMMQSA-N	512.647	3.142	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)NC(=O)OC(C)(C)C)cc1	586933008	IRJUXEALVBIJGD-QHCPKHFHSA-N	613.785	3.422	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cccc12	586944655	XJVJUHYZEWMOJA-NRFANRHFSA-N	558.730	3.181	0	1	KGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3cc(Br)cnc3[nH]2)c1F)N1CCOCC1	587136053	AUICYSNLPPGMAK-UHFFFAOYSA-N	520.178	3.310	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Br)c(C(F)(F)F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289579	FPXLFBKSWXDHMW-ABPSVTMWSA-N	669.399	3.419	0	1	KGAF	
Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)C(=O)N2C)o1	587338633	UETDMYGMIDSBMQ-LHESMFPCSA-N	672.645	3.224	0	1	KGAF	
N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1CC[C@H](C(F)(F)F)C1	653856839	MTKLZZACIKOPOZ-UGKGYDQZSA-N	524.534	3.327	0	1	KGAF	
COc1cccc(NC(=O)C[C@]2(c3cccnc3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1	961790790	WDJILCVXOAGXGI-WQDXIGEJSA-N	621.694	3.054	0	1	KGAF	
CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962953132	KNHSPKVMEPSOQG-RUZDIDTESA-N	552.571	3.350	0	1	KGAF	
C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1	1857555670	GQSSXKRUKAMOQS-QFIPXVFZSA-N	528.657	3.206	0	1	KGAF	
O=C(Cc1cccc(OC(F)(F)F)c1)N=c1ccc([C@H]2CCN(c3nnc(NC(=O)Cc4ccccn4)s3)C2)n[nH]1	1857617756	BWIXTYCDRRHEFX-KRWDZBQOSA-N	584.584	3.400	0	1	KGAF	
Cc1ccccc1C[C@@H]1NC(=O)[C@@H]2C[C@]3([C@]45C[C@@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@@H]4Nc4ccccc45)c4ccccc4N[C@H]3N2C1=O	2356390551	GQUIQQXXPZALKW-AEAJBZJVSA-N	678.793	3.358	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OC[C@H](C)[C@](C)(O)C(=O)O[C@H]2[C@](C)(O)[C@H](C)[C@@H]3OC(C)=O)OCO4	2356399673	DDHWPIHUAUHIEM-CINMHQGNSA-N	588.606	3.477	0	1	KGAF	
CC=C1C(C=c2[nH]c(=Cc3[nH]c(C=C4NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC(=O)[C@@H]1C	2356442173	QVPOTJRAOZCXTH-LJQANCHMSA-N	586.689	3.364	0	1	KGAF	
CC(C)C(=CCO[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)CC[C@H](C)[C@@H]1C[C@H](O)C2=C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356449849	AJGNSLVGGULVMR-BLJKYRPGSA-N	592.814	3.466	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O[C@@H]3[C@H](O[C@@H]4CC[C@]5(C)[C@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)OC[C@@H](O)[C@H]1OC(C)=O	2356622813	MXZNPJAAHPKAFU-GUENBDFKSA-N	967.156	3.126	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(=O)c3ccco3)[C@@H](OC(C)=O)[C@@H]3C[C@]1(OC3(C)C)[C@@H](C)CC[C@H]2OC(C)=O	2356627803	WULVSWIOMDKFKA-KXKZWZDSSA-N	506.548	3.215	0	1	KGAF	
CC1=C[C@H]2C(=O)O[C@H]3C[C@H](CC=C(C)[C@H](O)[C@@H](C)C=CC=C4CO[C@@H]([C@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@H]([C@H](C)CO)O1)C3	2356703121	MIEFYUZHUKVJBC-ZLFXIBILSA-N	588.738	3.114	0	1	KGAF	
C=C1C=CC(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@@H](C)CCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1	2356715643	NODOLTRBPIFGCQ-VCOIBOIJSA-N	606.805	3.107	0	1	KGAF	
COc1cc([C@@H](CCCO)CC(=O)C[C@H](CCc2ccc(O)c(OCCO)c2)OC(C)=O)ccc1O	2356740442	IPVHJSIDJUSMQF-REWPJTCUSA-N	504.576	3.247	0	1	KGAF	
CCCC(=O)O[C@@H]1CC(C)=C[C@@H]2OC(=O)C(C)=C2[C@H](O)[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O	2356807674	XZZGFTXDMFRZDT-FBIIVLIJSA-N	518.603	3.487	0	1	KGAF	
COc1cc(CC[C@H](C[C@H](C[C@H]2CCCC[C@@H]2O)OC(C)=O)OC(C)=O)c(C2=CCNC(N)=C2)cc1O	2356826394	HWUPCIRMMRSALW-AHCIIZGASA-N	516.635	3.315	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)O)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C	2356839028	MFLOERPGEKLIJM-VNAVZDNKSA-N	677.887	3.319	0	1	KGAF	
COc1cc(CC[C@@H]2C[C@H](O)C[C@H](c3cc(OC)c(O)c(OC[C@@H]4N[C@H](C)C[C@@H](CO)[C@@H]4CC4=CCNC(N)=C4)c3)O2)ccc1O	2356851203	QFCSLVGBXVXWST-WSCCTMLVSA-N	639.790	3.403	0	1	KGAF	
C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1	38139182	XSTWBIYGJKZZCX-FPOVZHCZSA-N	601.701	3.407	0	3	KGAF	
CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CCc2ccccc2)C(=O)C(=O)N1Cc1ccccc1	95600836	KUVKLNIESGWONP-SXOMAYOGSA-N	532.685	3.012	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2	788268	FTYZJVUCQOPDPP-CLJLJLNGSA-N	536.648	3.261	0	1	KGAF	
CCCOc1ccc([C@@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC	2130745	DLRMMOGVTSBCSN-GTYOFVGBSA-N	546.668	3.329	0	1	KGAF	biogenic
COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccc(Br)cn34)n2)cc1	14945892	IPEFCZXLMNGAFR-UHFFFAOYSA-N	503.382	3.222	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O	16032659	CUTOLBXTRSOVQN-CPJLOUKISA-N	508.571	3.111	0	1	KGAF	biogenic
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)O)cc1)C(C)C)C(=O)c1nc2ccccc2o1	27316115	LHYXNAGDRPZJLN-XWGVYQGASA-N	562.623	3.295	0	1	KGAF	
N=C(N)NCCC[C@@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N1CCC(c2ccccc2)CC1	27980092	PURSXEVTAUPBFJ-XMMPIXPASA-N	507.660	3.156	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	28375465	XWBHIDKWXAKDNX-XNFLFYSQSA-N	554.647	3.126	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@H](CCC(=O)O)Cc2ccccc2)cs1)C(C)C	29043043	VTQTWCHAIOPJDS-UMGCNSKESA-N	627.808	3.346	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2S[C@H](c3ccc(Cl)cc3Cl)N(CC(=O)NCCCN3CCOCC3)C2=O)c(OC)c1	29397047	QLNJZYWQXFBKMG-VAVYLYDRSA-N	639.602	3.498	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCSC)NC(=O)[C@H]2CCCCN2CC1=O	36338623	RNAPDEZSTCEZPS-XWNAZLTASA-N	627.852	3.103	0	1	KGAF	
CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](N)CF)cc(N(C)C[C@H]2C[C@H]2C)n1	44086536	SPKBGXFBJNXHQG-AUUXCDECSA-N	555.667	3.264	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCC[C@H](NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)O	49745827	FJFJRVYSPPRAAR-IGRGDXOOSA-N	580.707	3.113	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCNCC3)cc(-c3ccccc3)n2)CC1	49757260	LICHRFHJWKDJEO-SANMLTNESA-N	609.724	3.171	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)cc2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2	64447018	INKJYFKIENSFOH-HFASVGIHSA-N	627.691	3.315	0	1	KGAF	
CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O	64744194	JYNDAPHZRSRSGI-KAHNYGAISA-N	544.714	3.395	0	1	KGAF	in-vitro
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@@]321	86046095	ZIKZPLSIAVHITA-DHEXHZIFSA-N	532.586	3.210	0	1	KGAF	in-man
COc1ccc(NC(=O)N2CCC(N3CCC[C@H](C(=O)N4CCN(c5ccccn5)CC4)C3)CC2)c(C)c1	89454761	NIBSHMYNSJIXFE-QHCPKHFHSA-N	520.678	3.456	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CCN(CC(C)C)C(=O)CN(CCc2ccccc2)C1=O	95556502	REIROTLQERSECT-IGKIAQTJSA-N	556.748	3.207	0	1	KGAF	
COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(-c3ccccn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1	95595141	ZUUMGDMAGNPFSY-KWINWIPXSA-N	703.145	3.308	0	1	KGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95716496	RGTYKWUUEJZRMQ-DCLXLUIPSA-N	503.665	3.482	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]1CO2	95892887	CMDXATVLXHEPLP-BGWNEDDSSA-N	512.582	3.443	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)N1CCCCC1	95901355	LAKKLMAURSLPRJ-VTBBIAPYSA-N	504.580	3.024	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)NCc3cn([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	96927303	PWFNWGAQEIGCJW-KATGGMBISA-N	714.945	3.000	0	1	KGAF	
CN1[C@@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5	103145072	XQANKCWNBQAJCS-VPRNDOHSSA-N	501.627	3.038	0	1	KGAF	
COc1ccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@@H]3CCCO3)C2)cc1OC	105228111	RAMJLOGNAZISMI-NRFANRHFSA-N	571.634	3.315	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169320966	JPNUBJMDNMABFC-RDWYXHKHSA-N	832.950	3.445	0	1	KGAF	
COCCCNc1nccc(-c2[nH]c([C@H]3OC[C@](C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1	253664163	MLQOKWSMWZUBCM-HNKWHGCMSA-N	540.596	3.032	0	1	KGAF	
C[C@H]1C[C@@H]2[C@@]3(O)[C@H]1OC(=O)/C=C/C=C/[C@H](OC(=O)c1ccccc1)[C@H]1CC[C@H](C[C@@](C)(O)[C@]4(O)[C@H]5O[C@@]6(c7ccccc7)O[C@@H]4[C@H]([C@@H]4O[C@]4(CO)[C@H]3O)[C@]2(O6)[C@@H]5C)[C@@H]1C	255286753	ZDIWBBJUVBDSOV-VPAJITPDSA-N	814.925	3.305	0	1	KGAF	
CC[C@H](O)C[C@@H]1CCC[C@]2(C[C@H]3OC(=O)/C=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O)[C@H](O)[C@](C)(O)CCCCC/C=C/[C@@H]4CC(C)(C)O[C@@]4(O)C[C@@H](O2)[C@H]3C)O1	256014917	ZACXIZMUUXGJHL-YSRHWZQLSA-N	770.998	3.302	0	1	KGAF	in-vitro
O=S(=O)(c1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1)N1CCOCC1	587107931	FJZJVLWZYQNTIH-LJQANCHMSA-N	544.577	3.128	0	1	KGAF	
C[C@H]1CCCN(CCCOc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)C1	587298815	CILSSNPYKOOWDW-DZDNIDJKSA-N	677.747	3.138	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)[C@@H](C)O	587328185	IZQVMEFVSWCZLP-XHEZSOKTSA-N	882.911	3.291	0	1	KGAF	
CCOC(=O)c1cccc([C@@]2(C3CC3)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1	961781995	HHKOTDORUXBPLE-DWDWHFOYSA-N	569.658	3.209	0	1	KGAF	
COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4C(=O)c5ccccc5C4=O)C3)cc2c1	1857544815	CZCROQRCUZJMFC-OAQYLSRUSA-N	522.561	3.326	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@H](CC(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)CC(=O)NC(C)(C)C)cc1	1857605711	IDDIOKKCLKTPHK-XUZZJYLKSA-N	566.724	3.311	0	1	KGAF	
Cc1c(C(=O)N2CCC3(CC2)C[C@@H]3c2nnc(-c3cccc(F)c3)o2)cnn1-c1nc(=O)c2cccn2[nH]1	1857606212	SKZGEOGGKUJIKS-LJQANCHMSA-N	514.521	3.116	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2C=CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	1857627866	YAIAWMFLZPVXBW-YRXNKSPZSA-N	518.702	3.341	0	1	KGAF	
CCO[C@](O)(Nc1ccc(C(=O)O)cc1)Nc1nc2c(s1)C[C@@H](N1C(=O)c3ccccc3C1=O)CC2	1857656162	COGUISPNQZYVFZ-IVCQMTBJSA-N	508.556	3.159	0	1	KGAF	
CCOc1ccc(C(=O)NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCOCC1	1911579369	VPJXSNRUCRCFMI-UHFFFAOYSA-N	538.674	3.241	0	1	KGAF	
C[C@@H]1CC[C@@]2(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]3(C(=O)O)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	2356428235	CLZXUPFAWZANJB-OQVOZGQDSA-N	648.834	3.413	0	1	KGAF	
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](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H]7CC[C@]65O[C@@H]5NC(=O)C[C@H]57)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O	2356573335	KALLBFLAZMGDIU-BNZXXRRSSA-N	763.966	3.264	0	1	KGAF	
CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C[C@@H](O)[C@@]5(C)[C@H]4CC[C@]32C)C1	2356648224	SOEBXBQCTCBBNC-LGHVESOVSA-N	604.781	3.009	0	1	KGAF	
CC(=O)Nc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](OCc3ccccc3)[C@H]2NC(C)=O)cc1	2356738811	BRRLZBJNADMRRF-CMPUJJQDSA-N	534.609	3.417	0	1	KGAF	
COc1cc(CC[C@H](C[C@H](C[C@@H]2CCCC[C@@H]2O)OC(C)=O)OC(C)=O)c(C2=CCNC(N)=C2)cc1O	2356826392	HWUPCIRMMRSALW-AANQFLQQSA-N	516.635	3.315	0	1	KGAF	
O=C(N[C@H](COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccc(O)cc1	14944093	VPEJFQOFLQHCIE-IBGZPJMESA-N	587.537	3.342	0	1	KGAF	
CCCOc1ccc(S(=O)(=O)N2CCC([P@](=O)(O)OCC)CC2)cc1-c1nc(=O)c2c([nH]1)c(CCC)nn2C	26183783	JMPWZFRVAIEACC-UHFFFAOYSA-N	581.632	3.440	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C	27196417	XJHMCPFZQMVQJB-WDJZTPSCSA-N	735.008	3.113	0	1	KGAF	
CCOC(=O)c1cc2c(cc1C(=O)N[C@@H]1CCc3nn(-c4ccnc5ccc(OC)nc45)cc3C1)NC(=O)CS2	28817503	PYOBECFHLRQNBJ-MRXNPFEDSA-N	558.620	3.332	0	1	KGAF	
COC(=O)C(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)NC(=O)COc1ccccc1	43023666	RRONCJCCBKJATC-UHFFFAOYSA-N	519.550	3.360	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2C[C@H](O)CN2CCCCC2)C1	49793784	GBURRCYNBGYDSP-JOCHJYFZSA-N	631.787	3.158	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCCCN(C)C	82084433	WMSJSPKBGQXNGG-QHCPKHFHSA-N	512.632	3.305	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)c3cc(Cl)ccc3OC)nc(NC[C@H](C)O)c2cc1OC	82118692	NIWRTNLEJYFFHL-AWEZNQCLSA-N	503.987	3.334	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1	82235415	HALQNRRZCJWAJS-IZZNHLLZSA-N	506.647	3.090	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2ccnc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O	95564386	HHMSWUCBRJUAGR-AHEOVBRVSA-N	775.041	3.074	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95699985	MYPQCVXZDQHXKL-ISCCLHIJSA-N	574.721	3.452	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)C	95822649	STGWCSQNSTYFHE-OSOCVKALSA-N	506.647	3.070	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1c(C)noc1C)O2	95826272	JIVQXSOFFQOXNC-DXMSMQRWSA-N	618.713	3.010	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O	95853306	IWLVCZMDKVXRSC-UZEJHQAJSA-N	519.639	3.188	0	1	KGAF	
CC(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4[C@H]5CC6C[C@@H]4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1	101676307	VANVYRKGPFYCRZ-NYFXNXGYSA-N	530.673	3.357	0	1	KGAF	
O=C(C[C@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1	103145084	KOLLPOWAPGSYSI-SMWSUUAHSA-N	555.719	3.496	0	1	KGAF	
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CN(c3nccs3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103263867	DZXOOYSFVJTDQH-AYKVFXROSA-N	551.635	3.120	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104534799	QABQEMZIWRFVQD-GOTSBHOMSA-N	557.644	3.041	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)OCCOCCN(C)C)cs1	104947026	CZQZKZATLWOHCL-UHFFFAOYSA-N	555.657	3.051	0	1	KGAF	
CCCCC[C@@H]1CC[C@@H](O)C[C@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@@]31CN(C(=N)NC)C=C[C@@H]1CNCCO	150342098	STJDIVRCHCHBEE-UMBCZVLPSA-N	616.844	3.233	0	1	KGAF	biogenic,in-vitro
CC(C)C[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N	150600458	AJJVPRZNCVVRFJ-PKUDVMQFSA-N	867.102	3.137	0	1	KGAF	
O=C(Nc1ccc(Br)cc1)[C@H]1[C@@H]2C(=O)N(CCN3CCCCC3)[C@H](C(=O)NC3CCCCC3)[C@]23C=C[C@H]1O3	169294673	WKUAZJHWQDLJKW-LPSUVQJGSA-N	585.543	3.473	0	1	KGAF	
COC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC	169371442	KTXGACXSTRPXFW-UKQJESQISA-N	981.943	3.361	0	1	KGAF	
O=C1CN(C(=O)CCc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)CCN1	206294128	ZXMPDOKFXIRANI-UHFFFAOYSA-N	592.171	3.285	0	1	KGAF	
N#CC1(NC(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccc(F)cc3Cl)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1	211086300	YBJSUXWBFYIFMF-YJBOKZPZSA-N	569.417	3.314	0	1	KGAF	
C/C=C/C(=O)O[C@@H]1C(C)(C)[C@@H]([C@@H](OC(C)=O)C(=O)OC)[C@@]2(C)C(=O)[C@]1(O)[C@H](OC(C)=O)C1=C3[C@H](OC(C)=O)C(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@H]12	255231342	MBGIGFVWRPHBRZ-UCDPLXAQSA-N	728.744	3.023	0	1	KGAF	
CCO/C(O)=C1\C(COCCNC2=N[S@](=O)N=C2OC)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl	299810014	CNOZYSITPNWJET-KUIXMJNJSA-N	573.455	3.427	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cnc(Cl)[nH]c-7n6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906027	BQTRLDGHJJCFPM-WXPGOZOJSA-N	573.090	3.355	0	1	KGAF	
Cc1ccc2c3c(c(CCCC[C@@H]4NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]5CCCN5C4=O)c([C@H]4CO4)nc13)-c1ccccc1C2=O	587095921	DAQKSSIALHCGKE-GNANYNKOSA-N	637.737	3.038	0	1	KGAF	
Cc1nn(C)c(Oc2ccc(Cl)cc2)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286601	RJFQZYWNOZDDNK-XBAMPFPCSA-N	667.067	3.125	0	1	KGAF	
C[C@]1(CC[C@](F)(Cl)C(F)(F)Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289694	GONSEPXCXWDRSM-CIKBOQQMSA-N	683.854	3.327	0	1	KGAF	
Cc1cc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1C(F)(F)F	587290115	IIVLHYVONZVVAZ-CTQXOZRDSA-N	618.557	3.139	0	1	KGAF	
C[C@@]1(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291164	MRKDNCBQFASAIQ-AWPCJQOBSA-N	696.027	3.356	0	1	KGAF	
COC(=O)c1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c(F)c1	587291699	UCVXRTDJENTUTB-KPDQASITSA-N	674.630	3.230	0	1	KGAF	
COc1ccc2c(c1)c([C@H]1Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)cn2C(=O)OC(C)(C)C	587297191	ADUCGHODKIWJNB-HJSWHDQHSA-N	691.686	3.384	0	1	KGAF	
COc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1-c1ccccc1	587305185	CWVVCTOONOCCMU-CBECFOCPSA-N	642.657	3.487	0	1	KGAF	
C[C@@]1(c2ccc3c(c2)Cc2ccccc2-3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311081	ONSABPRQDQUQCT-CBECFOCPSA-N	624.642	3.383	0	1	KGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)[C@@]1(CF)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587556545	OSKXKTRRPZWVBP-HQMUSDFTSA-N	665.671	3.477	0	1	KGAF	
CN(CC(C)(C)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(NC3CC3)nc21	1772576256	AVKWDUQKWIRMPM-UHFFFAOYSA-N	526.037	3.031	0	1	KGAF	
N=C(N)NCC(=CC(=O)O)[C@H](CC[C@@H](CCCCCCCCCCO)Cc1c[cH-]c(=O)nc1)N=c1cc[cH-][nH]1	2356293055	ZVVVQLNSEHFOFW-RDGATRHJSA-N	540.709	3.113	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@@]3(C)[C@@]4(O)CC[C@]3(O)[C@@H](C)O)C2)O[C@H](C)[C@H]1O	2356632412	AXDQHQJVENPFFX-NFCSPHQLSA-N	656.813	3.422	0	1	KGAF	
C[C@@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356839472	LUWMRRZFTCISAM-KJPJSMFWSA-N	536.754	3.063	0	1	KGAF	
CC(C)CCc1c2[nH]ccc2cn1O[C@@H]1[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]1O	2356863500	URGLPXJBPQYLTP-SYLRXLTCSA-N	676.675	3.378	0	1	KGAF	
O=C(N[C@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CO)OCc1ccccc1	28090479	NCRYZVVKCQAARP-HWFRFQLBSA-N	649.748	3.209	0	1	KGAF	
COc1ccc(C)c(O[C@H](CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1	28874946	JFBYKJVFAILWGC-HHHXNRCGSA-N	538.689	3.359	0	1	KGAF	
CCCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c1	40430672	YWUITLRVOVKLQQ-UHFFFAOYSA-N	517.623	3.011	0	1	KGAF	
COc1ccc(CCNC[C@@H](O)COc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1OC	40861089	XATOVBPRRGWFHK-HSZRJFAPSA-N	526.655	3.417	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N(C)[C@H]3CCOC3)cc(-c3ccccc3)n2)CC1	49756399	PBZOXXWHZOXBJU-ZCYQVOJMSA-N	639.706	3.012	0	1	KGAF	
Cc1ccc(CNC(=O)[C@H]2S[C@@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)[C@H](O)[C@@H]2O)cc1	49756532	PAIUFMNXCJOVEB-UGCAPWQASA-N	616.485	3.004	0	1	KGAF	
CC(=O)OC[C@]12[C@@H](OC(=O)c3ccoc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O	72114620	ZOEKVOBAKUWQID-IAXXPUDGSA-N	642.654	3.166	0	1	KGAF	
COc1cc2c(cc1OC)[C@H](COc1ccccc1)N(C(=O)CCC(=O)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)CC2	72123096	QMHQMUKNPDLHNH-SANMLTNESA-N	667.693	3.065	0	1	KGAF	
CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN	82166829	AOEAMZHDVZVBEN-ONKSUOEOSA-N	541.737	3.312	0	1	KGAF	
COC1=CC(=O)N(C(=O)[C@@H](OC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H]1Cc1ccccc1	95537845	LQKSHSFQQRCAFW-HDAHTJSESA-N	837.072	3.257	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1c(C)noc1C)O2	95824135	JIVQXSOFFQOXNC-JRLRZGBRSA-N	618.713	3.010	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95834889	RNRGMNIDXDVDTM-UMEGOILYSA-N	638.772	3.337	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95850058	BTLFULALILTTIG-DFXHWTJYSA-N	509.603	3.116	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(C(=O)O)cc1)O2	95853714	IVCWXLSTMUVHLA-WYEJZRMESA-N	526.634	3.267	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O	95854362	CRZXXDMUCPCWOP-HFZPWKHCSA-N	583.693	3.331	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95859877	YSVOKJWJLAKWCL-JAOJVIEDSA-N	651.786	3.434	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O	96178820	UGDHNAJFEFHFFX-LBHHGSBQSA-N	819.087	3.156	0	1	KGAF	
CC(=O)OCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21	103246579	GSVIFRCWPZXINA-UHFFFAOYSA-N	522.606	3.387	0	1	KGAF	
CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(I)c(OC(=O)N(C)C)cc3oc2=O)c1	103251009	FQSFKTOHSSLEAN-UHFFFAOYSA-N	571.393	3.233	0	1	KGAF	
CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(Br)cc3F)n2)CC1	142438797	LCKWDPGHBLWZIC-UHFFFAOYSA-N	562.425	3.208	0	1	KGAF	
CCC[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12	146878280	AXMHDGDAXHHFHE-BPTJMKCRSA-N	524.420	3.106	0	1	KGAF	
N[C@H](C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](N)c3ccccc3)s2)s1)c1ccccc1	169697947	VJXBEJWMWIMCGK-PMACEKPBSA-N	554.727	3.185	0	1	KGAF	
CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(=O)O)N=C(C)[C@H](C(=O)OC)[C@@H]1c1cccc(-n2ccnc2)c1	169714433	YMYAWSPTNKLLRZ-UIOOFZCWSA-N	588.617	3.182	0	1	KGAF	
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]3Nc3cccc(F)c34)c3ccccc3N[C@H]21	195858243	SNDWWIJXPJYLSB-RUZUWUBYSA-N	682.756	3.189	0	1	KGAF	
N=C(N)c1ccc2oc(C(=O)N3CCN(C(=O)CO[C@H]4CCC[C@@H](OCC(=O)N5CCN(C(=O)c6cc7cc(C(=N)N)ccc7o6)CC5)CCC4)CC3)cc2c1	253757065	RRBKNHHBEVRVIE-RNPORBBMSA-N	768.872	3.141	0	1	KGAF	
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	255213618	GRNFGBBADZIGAQ-YBYSCZICSA-N	873.090	3.235	0	1	KGAF	
CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@H]4CC[C@]4(C)[C@@H]([C@H](C)O)CC[C@]54O)C3)C[C@H]2OC)[C@@H]1O	255220010	IPWUXBATRUGPLD-GGYDYLAQSA-N	638.839	3.463	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]([C@H](C)Cc2ccccc2)C(=O)[C@H]2CC[C@H](N2)C(=O)N[C@H](C(C)C)[C@@H](C)C(=O)O[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)C)C(=O)N1C	299812344	VMYGGVVECNLRDR-QYYWUKELSA-N	893.136	3.185	0	1	KGAF	
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2cc(F)ccc2[nH]1	299823972	ADBBOEMTJLDNGP-XSGLBDKUSA-N	503.574	3.375	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	299882647	QCEQRQBPMOKQOY-CYSDGLOUSA-N	527.065	3.209	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(COc4ccc(S(=O)(=O)N(C)C)cc4)[nH]c3c2)cc1	586931489	FOUVKQWFWXVGKI-UHFFFAOYSA-N	516.601	3.202	0	1	KGAF	
CNS(=O)(=O)c1ccc(CCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1	586947330	WDCLNIHVKFYZRR-UHFFFAOYSA-N	557.615	3.179	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587224783	NHLHJMDIVIJVMG-PRXAMGSTSA-N	580.530	3.094	0	1	KGAF	
Cc1cccn2c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(-c3ccccc3)nc12	587303261	TXXIAKMVJMGRJM-KRJSBPTOSA-N	652.656	3.260	0	1	KGAF	
O=C(O)[C@H]1C[C@]2(CCN1C(=O)OCC1c3ccccc3-c3ccccc31)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@@H]2[C@@H](c1ccc(O)cc1)O3	587303944	FUBMPBCXUSWART-HRWUJVGFSA-N	781.767	3.133	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1ccc(C=O)cc1	587309112	XDOUKMGFTIYICF-QPBKTWBUSA-N	686.666	3.037	0	1	KGAF	
CS(=O)(=O)c1ccc(C(=O)[C@H]2C(=O)CCc3cc4c(O)nc(O)nc4nc32)c(Cl)c1COCC(F)(F)F	587369040	RUOVOIJHAHGEIU-HNNXBMFYSA-N	559.906	3.054	0	1	KGAF	
COc1ccc(-c2ccc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c(O)c2)cc1OC	587926640	KPTVMMIHDSHECT-UHFFFAOYSA-N	502.571	3.370	0	1	KGAF	
CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3c(-n4cnnn4)ccc(Cl)c3F)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1	653705301	HXXPVILFSJCGAF-ITMPFJHPSA-N	676.109	3.312	0	1	KGAF	
CS(=O)(=O)N[C@H]1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1	1857572106	HWWZFJSXHSDFGL-KRWDZBQOSA-N	526.688	3.190	0	1	KGAF	
O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3c2OCCO3)CC1	1857767321	GXHLJIAHGPNYES-OAQYLSRUSA-N	508.644	3.371	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1	2356458600	OPLOVLRXJSYWJZ-NTMURZLJSA-N	550.096	3.369	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C[C@H](C)[C@@]13OC(C)(C)[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@H]3O	2356485236	YBVKMVCZNISULF-CDLJIYDOSA-N	652.693	3.429	0	1	KGAF	
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@H](C[C@]34CCCC[C@H]3CNc3ccccc34)[C@@H]2C(=O)O)ccc1O	2356510785	LKAAOMPBSQNAJY-NZGGQTQWSA-N	826.900	3.013	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C	2356742701	ULQXKOIGVXLOOC-FTSNLURZSA-N	500.684	3.183	0	1	KGAF	
CC(C)[C@@H]1OC[C@@]2(C)[C@H](O1)[C@H](O)C[C@@]1(C)[C@@H]2CC[C@@]2(C)[C@H]1CC=C1[C@H]3[C@@](C(=O)O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)(CC[C@H](C)[C@@]3(C)O)CC[C@]12C	2356781327	IFYBSXYNYSBLNA-DVGLTJNZSA-N	720.941	3.450	0	1	KGAF	
C[C@]1(CC(=O)O)C2=Cc3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)CC(=N2)[C@H]1CCC(=O)O	2356814588	CJLVUWULFKHGFB-KJMHKBCISA-N	850.831	3.099	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1	4380601	SCRRWUBPLFOMTR-VXQMPNGUSA-N	518.610	3.224	0	1	KGAF	
CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@H](CC)NC(=O)c2ccc(C(=N)N3CCOCC3)cc2F)CC1	13779892	BCMLZQVZOQFOSL-QHCPKHFHSA-N	532.657	3.210	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC12CCOC1OCC2	14943075	ACUPOAMDZYDNCK-WZVTUQSJSA-N	557.732	3.386	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1	26288329	BXXKSGNCOZTWCZ-IDYQOJRDSA-N	727.903	3.469	0	1	KGAF	
CC(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O	26641899	FOQPSCIFUCJARS-JPYJTQIMSA-N	534.521	3.206	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	27104227	MZZBNDGZTPEYGP-BAKXNGGISA-N	647.820	3.246	0	1	KGAF	
CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccc(O)cc3)c3ccc(O)cc3)CC2)cc1	28391512	OSLXNRJMGNXNNS-UHFFFAOYSA-N	510.656	3.335	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](C(=O)Cc1ccccc1)[C@@H](O)C(=O)O)C(C)C)C(=O)N(C)c1ccccn1	28763039	WVFVYHKXJBDHSE-CJJBYCCASA-N	668.832	3.003	0	1	KGAF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(N[C@H](CCN2C(=O)c3cc4ccccc4cc3C2=O)C(=O)O)CCCCC1	29417458	QNNVPTRWLYNRGW-IZLXSDGUSA-N	614.699	3.054	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O	49723200	RIIWGLKYAIUMGL-LQMNMMRTSA-N	567.731	3.049	0	1	KGAF	
CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1	72177630	MSLMLOUWBRFGOO-UHFFFAOYSA-N	562.675	3.440	0	1	KGAF	
Nc1cc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)ccn1	72180461	DKKCMDSCGHLOLY-UHFFFAOYSA-N	501.446	3.438	0	1	KGAF	in-vitro
O=C(O)CN1C(=O)N(CCCCCN2CCCN3CCCN=C23)C(c2ccccc2)(c2ccccc2)C1=O	73164254	DNACAUSKAPUJGK-UHFFFAOYSA-N	517.630	3.217	0	1	KGAF	
CCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O	73167130	YBPZORZQECJLAQ-MRWWSNIRSA-N	513.629	3.495	0	1	KGAF	
C/C=C(\C)[C@@]1(OCC/C=C/C=C/C/C(C)=C/Cc2nc(OC)c(OC)c(O)c2C)O[C@H](CO)[C@@](C)(O)[C@H](O)[C@@]1(C)O	83922963	MCBNRDVDSRLJAF-ZFQBWYSASA-N	577.715	3.427	0	1	KGAF	in-vitro
COC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1	84596321	UUZYXVMMMLOUNS-UHFFFAOYSA-N	543.470	3.045	0	1	KGAF	
CNc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OC[C@H](OCSC)[C@H]43)cc2o1	84712767	AEWXDKBDNYIRLO-DYJLPOQOSA-N	678.830	3.292	0	1	KGAF	
CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCOC(=O)OCC)[C@@H](O)[C@H]3O)c2n1	84740066	XPJOBXXORZEFGN-FYEBJQQMSA-N	594.641	3.195	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	95606269	WPCFURQHDKJTAG-DEIABGIZSA-N	846.035	3.493	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C	95680255	WKEXGOGKUVDBJI-ISCCLHIJSA-N	524.662	3.453	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C	95691451	HCZWFODQKFSZHJ-OSWQYVSFSA-N	508.619	3.005	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95836272	WKYLJDRGUWGTNZ-YPCDYVTLSA-N	587.720	3.028	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95848772	KFKIQILHOYPHKH-FUMQJTLXSA-N	524.618	3.428	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CN(C(=O)c2ccccn2)C1	95867563	AGGYLPBOERKGHY-RUZDIDTESA-N	546.649	3.022	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21	95869106	FYLMQDQQQYNKRK-CWDLOFLHSA-N	520.630	3.340	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1	95899246	MPIVLFKNNLWJON-PFJUQGFLSA-N	504.580	3.070	0	1	KGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1	96270847	GBRHFISMMYLSMJ-KAYWLYCHSA-N	532.659	3.472	0	1	KGAF	
Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c2cc(C)on2)cc1	98208465	KVWOEKNSWWTEAJ-UIOOFZCWSA-N	575.710	3.376	0	1	KGAF	in-vitro
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	104497810	FINFDPDQNLHAAA-IKPAXAHWSA-N	539.673	3.055	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1	104944004	YETRJCZCRUJHSE-AREMUKBSSA-N	549.697	3.356	0	1	KGAF	
CCCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4F)n[nH]c3C2(C)C)C[C@H]1CCO	114183256	AYUWDHABSXRRLL-DOTOQJQBSA-N	504.582	3.278	0	1	KGAF	
CC(C)CC(=O)c1c(O)cc(O)c(C[C@@]23OC[C@H](O)[C@H]2c2c(O)cc(O)c(C(=O)CC(C)C)c2O3)c1O	140910901	ZTVUGOZNKOVPKI-PPNCUWOSSA-N	516.543	3.478	0	1	KGAF	
COc1cc([C@H]2SC[C@H]3C(=O)N4[C@@H](CS[C@@H]4c4cc(OC)c(OC)c(OC)c4)C(=O)N32)cc(OC)c1OC	169355814	BSESKALUIYIAGI-WMNKCTLWSA-N	562.666	3.337	0	1	KGAF	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(Br)c2)[C@@H]1C(=O)c1ccc2c(c1)OCCO2	169693858	WQWWFGWWJBZHMM-FGZHOGPDSA-N	524.371	3.459	0	1	KGAF	
CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C(N)=O)CC1	219106070	GDBKJDBGCLFSGA-UHFFFAOYSA-N	520.535	3.125	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccoc4)[C@]2(COC(C)=O)[C@H]1OC(=O)[C@H](C)CC)[C@H]3O	238754864	BLWAQKPMNRLBHN-LCFBVVHDSA-N	622.708	3.353	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2c1	587206501	NIFKOSINMAVZLS-OAQYLSRUSA-N	524.555	3.294	0	1	KGAF	
C[C@]1(c2c(Cl)ccc(F)c2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289953	RRFNVJAREJIJSR-TWMXGUFLSA-N	623.413	3.257	0	1	KGAF	
C[C@@]1(c2cccc(CCCCF)c2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290951	YLAKKPNGDIGRSS-ATUFMODNSA-N	628.621	3.243	0	1	KGAF	
Cc1cc2c(cc1C)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)[C@H](c1ccc(N3CCCC3)c(O)c1)O2	587302379	NNHFUJBNTNSAQL-KFDCPTSESA-N	767.784	3.417	0	1	KGAF	
CCCOc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCCC	587309362	SEQMSFAQSGEBRI-LMQCMXTLSA-N	652.693	3.389	0	1	KGAF	
COc1ccc(C2=C(C)Oc3cc(O)ccc3[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)cc1OC	587316770	SHXOPHGEHDYOPB-RTZXVCFPSA-N	728.703	3.338	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4c2sc2ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587321208	SCMGNDFDEQGURQ-QLOROLNWSA-N	618.660	3.342	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)N[C@H](C)Cc1cc(Br)c(F)cc12	587759241	FHTPRLQDMOUWAQ-MJXFZMPPSA-N	533.394	3.195	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(CCCC(=O)O)c1ccc(I)cc1	961780204	FDJGGPOJXSUPOP-NCZODNFJSA-N	669.516	3.481	0	1	KGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)C1(CC3(CC(C(=O)O)(C(=O)O)C3)C1)N2C(=O)OC(C)(C)C	962703025	DXKZXSGJNGDNNN-RUZDIDTESA-N	503.523	3.402	0	1	KGAF	
CN1c2ccsc2[C@]2(c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)[C@@H](C(=O)Nc2ccc(F)cc2)S1(=O)=O	963668751	RNTZKJHQQXGFAO-RNALLYIPSA-N	664.737	3.031	0	1	KGAF	
COC(=O)[C@@]1(CC(=O)c2cccc(Cl)c2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963706184	VIIIVUNZTPIGLS-MOMDTQCHSA-N	550.995	3.013	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@H](OC(C)(C)[C@]2(O)CC[C@]3(C)CC[C@H](O)C(COC(C)=O)=C3[C@@H]2O)O[C@@H](C)[C@@H](OC(=O)C(C)=CC)[C@H]1OC(C)=O	2356331704	NPZDJOAJXYBOPS-BTCWRPLHSA-N	680.788	3.121	0	1	KGAF	
C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4[C@@](C)(CO)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356346146	KIGVCZYFPXRACV-TUFKOOFOSA-N	506.724	3.457	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@@H]5[C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	2356543166	LWBFDADHSVYUPS-RPAWKVFHSA-N	738.956	3.242	0	1	KGAF	
CC(C)[C@H](C)[C@H](O)[C@H](O)[C@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]21C)[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@](C)(C(=O)O)[C@@H]1CC3	2356651647	VFUFRGOQLXTACJ-WMDPAEIOSA-N	652.866	3.245	0	1	KGAF	
Cc1ccc2c(c1)N[C@@H]1N3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]3C[C@@]21[C@]12C[C@@H]3C(=O)N[C@H](Cc4ccccc4)C(=O)N3[C@@H]1Nc1ccccc12	2356659933	YMPCTLWOPCGTCT-BMOAEAIZSA-N	678.793	3.358	0	1	KGAF	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C	2356680833	WAQCRPPEESZBBB-QEBPPZSJSA-N	550.733	3.340	0	1	KGAF	
C[C@H]1CC[C@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=C[C@@H]2[C@]4(C)CC[C@@H]([C@H](C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@@H]5[C@H](N)[C@H](O)[C@H](O)[C@]5(O)CO)[C@H]4CC[C@]23C)C1(C)C	2356718496	XPQQFLOBGARKSQ-NAEJBSICSA-N	736.044	3.141	0	1	KGAF	
CC(C)C(=O)CC[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35C[C@@H](O)[C@@]12C	2356754047	AGMJUPUULBHOMX-YTOMQKCHSA-N	636.867	3.194	0	1	KGAF	
CNC[C@H](CN)C[C@H](c1cnc[nH]1)[C@@H]1NC(=O)C[C@@H]1C[C@@H]1[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@](C)(CO)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@](C)(CO)C[C@@H]6CCC[C@@H](C[C@]65C(=O)O)[C@@]43C)[C@@]12C	2356768726	ULNOBPKLFPOLLC-GHTVZBLESA-N	954.260	3.061	0	1	KGAF	
CCOC(=O)C1=CC(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1	2356816760	DESRGZXPAFIFBH-MMTVBGGISA-N	543.616	3.313	0	1	KGAF	
C[C@H](CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356825105	HBYDOWCFSJCMMZ-FXGPYDDHSA-N	549.753	3.411	0	1	KGAF	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2c[nH]c3ccccc23)cc1	38145177	MNFSSPFFWLCPPS-GAJHUEQPSA-N	532.626	3.297	0	3	KGAF	
OC[C@@H]1O[C@@H](n2cnc3c(NCC4c5ccccc5-c5ccccc54)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O	36272546	OJPXCGUKWGOAHM-ONJQCEQUSA-N	536.592	3.406	0	1	KGAF	
COC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12	36774677	UQUFRFSCUYVXBM-DKHIBMLPSA-N	655.796	3.263	0	1	KGAF	
COc1ccc(C(=O)Nc2nc3c(s2)C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]3CC(=O)NC2CC2)cc1	43553320	MTNNJCRLYSVDIU-CLQMSADSSA-N	513.660	3.488	0	1	KGAF	biogenic
Cc1ccc(Cl)cc1N1CCN(Cc2nn[nH]c2CNS(=O)(=O)c2ccc(I)cc2)CC1	49709514	JDEYBDIUKVVYBD-UHFFFAOYSA-N	586.887	3.172	0	1	KGAF	
CCCNC1CCN(S(=O)(=O)CC[C@@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(OC)cc2OC)CC1	49709833	XPPJMZLNLXTIMY-QHCPKHFHSA-N	565.758	3.398	0	1	KGAF	
COC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc(Br)cc45)CC3)c(F)c2)C(=O)O1	49877592	SQULZPFKAFQYEC-KRWDZBQOSA-N	602.417	3.282	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3cccc(C4=NNC(=O)C[C@@H]4C)c3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OC	58528608	XIYCOQBLMCIMFX-MTNREXPMSA-N	529.597	3.331	0	1	KGAF	
CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCC[C@@H](O)C2)CN3c2ccccc2)cc1	66259055	SBUXDYNYTXVILE-AREMUKBSSA-N	532.685	3.249	0	1	KGAF	
Cc1cccc(C[n+]2cnn(CC(O)(Cn3c[n+](Cc4cccc(C)c4)cn3)c3ccc(F)cc3F)c2)c1	72105182	YJUXDXODMOGTJC-UHFFFAOYSA-N	516.596	3.234	0	1	KGAF	
CN1CCN(C[C@H](O)COc2ccc(C(c3ccc(OC[C@@H](O)CN4CCN(C)CC4)cc3)(C(F)(F)F)C(F)(F)F)cc2)CC1	72147707	PWGQINQDVRGCCG-UIOOFZCWSA-N	648.689	3.072	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2	82164933	GTDLEYMIHVRVNM-LFAGZIFBSA-N	506.647	3.097	0	1	KGAF	
CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(F)c3)c2-c2ccccc2S1(=O)=O	95583674	ZMWWDQGWOALJTC-UHFFFAOYSA-N	541.586	3.441	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C	95693812	CQZVRHUHRGDROH-FTRWYGJKSA-N	564.652	3.453	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O	95854384	LTEPUHWZIDBPFX-IMWIBFENSA-N	544.699	3.296	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1OC)C[C@H](C)[C@@H](OC)CN(C)C2=O	95865053	QLZPZBLSBLKARK-DYLHXGEVSA-N	513.635	3.286	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95872756	NRKUZRFIJSCRHL-LZCXECNNSA-N	579.723	3.257	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C(C)(C)C	101339510	ZCCKTWONJLKNEI-ZTMCUGAKSA-N	564.628	3.355	0	1	KGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccc(OCC(F)(F)F)nc3)CC2)C1	101588134	PUBORNZQLOKYKZ-RZJSWYKGSA-N	574.522	3.402	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	104368243	NVUBBMLQKYXZNC-YWWLGCSWSA-N	543.064	3.347	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C2)c1	104628541	ZLDKDGIVPOQEHN-CEVYIAARSA-N	579.694	3.402	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccc(OCC(=O)O)cc21	148337127	FBQCTGZNPICAGY-YHBQJITHSA-N	543.939	3.135	0	1	KGAF	
COC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1	150536709	YJMMQRORYCUFDF-KMSCUOMXSA-N	870.961	3.039	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	165629887	DBXQSHWZGZAIBB-WDYNHAJCSA-N	703.903	3.367	0	1	KGAF	
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](O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O	169357993	HHFVGDDLOBPLQQ-MLVDEHRHSA-N	887.888	3.051	0	1	KGAF	
CCOC(=O)C[C@H]1O[P@@](=O)(OC[C@@H]2C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21	169367315	YOLJQHZMNWACNZ-JIECGADVSA-N	512.839	3.180	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1	169692100	GPFVOPSFMYGAFL-KEHIZUOFSA-N	827.936	3.439	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1	169702120	RSEOJELKUSEFQD-PUHATCMVSA-N	638.545	3.350	0	1	KGAF	
N=C(C/C=C(\N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)N1CCNCC1	169704607	TWFICMXFRSHWHP-FQSGDFESSA-N	500.529	3.257	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C	210467036	QVBGRNVMTZSGGY-SGHJWQDXSA-N	549.635	3.278	0	1	KGAF	
CC1=CC(=O)OC[C@]23CCC(C)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)C=CC=C[C@H]([C@H](C)O)OCC1)[C@@]3(C)[C@]21CO1	253688732	KEEQQEKLEZRLDS-QWUPWGEMSA-N	514.615	3.343	0	1	KGAF	
C[C@H](CCC=C(CO)CO)[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	255264550	SIHQLSDQWIFIMC-GJUJOHLBSA-N	636.867	3.075	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)CCCc4ccc([N+](=O)[O-])cc4)C3)nc(NC[C@@H](C)O)c2cc1OC	299874639	BSBBTQJCWIAOCL-IEBWSBKVSA-N	538.605	3.066	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	299883045	QSJPVPPPZPYHBP-JKWLULBVSA-N	701.887	3.165	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C	587726137	UXSZSRMKGMZGKI-YECNDFAVSA-N	633.465	3.027	0	1	KGAF	
CCc1ccc2c(c1)CC[C@@]21c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961953416	RJXFXBPRVOMYCR-QYDYLWNGSA-N	511.622	3.130	0	1	KGAF	
COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccc(N(C)C)cc2)CC[C@]314	1772602920	YUPVVXOPUZZHJZ-VTMXUODKSA-N	619.740	3.438	0	1	KGAF	
N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3cccc(F)c3)C(=O)O)c(Cl)c2)cc1	1772612490	IMPSSSBKEBYTAU-NRFANRHFSA-N	512.925	3.358	0	1	KGAF	
CN(C)C(=O)c1cc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)ncc1C(F)(F)F	1857541727	MHCPIWKSPJTLCR-LJQANCHMSA-N	520.434	3.001	0	1	KGAF	
CCc1cc(=NC(=O)N2CC=C(c3cnc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)s3)CC2)[nH]o1	1857551175	XOSHNFWHVQJBGN-UHFFFAOYSA-N	523.667	3.421	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2nccc(=Nc3ccccc3-c3ncn(C)n3)[nH]2)c(OC)cc1N(C)CCN(C)C	1857759469	CERIFTXRFMETDX-UHFFFAOYSA-N	542.648	3.312	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@H]2OCCN[C@H]2c2ccc(C(F)(F)F)cc2)cc1F	1857763722	SOKFLWCZUBZWKW-DLBZAZTESA-N	522.477	3.124	0	1	KGAF	
COC[C@@H]1OC(=O)[C@]12N(C)C(=O)[C@H](C)[C@]2(O)[C@H](C[C@H](C)[C@H](O)C=CC=CCNC(=O)C(C)(C)[C@@H](O)C(C)=CC=CCC=Cc1cnc(C)o1)OC	2356378731	UWVACVANDOOIFF-RQUNJVRNSA-N	713.869	3.056	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OCc3ccccc3)CC[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](O)[C@@H]2OCc1ccccc1)[C@@H]3O	2356404126	DFFNKAXBULMFDB-ANQNQSNGSA-N	540.653	3.151	0	1	KGAF	
CO[C@@H]1O[C@H](O[C@@H]2CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	2356562772	CVFNXWVSEJBHMJ-CPFAWHRZSA-N	766.966	3.105	0	1	KGAF	
CCC(=O)O[C@H]1[C@@H](C)[C@]23C[C@H](C)[C@@H](OC(C)=O)[C@@]2(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)=C[C@@H](C3=O)[C@H]2[C@@H]1C2(C)C	2356593537	NSUWVJXZRLXOEN-VLSADNHUSA-N	590.666	3.110	0	1	KGAF	
Cc1cc(NC(=O)c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)on1	3648868	OVXDQOLMORJYCT-UHFFFAOYSA-N	503.490	3.023	0	1	KGAF	
CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN)CC2)c(C(C)C)c1	14881108	WATXEHGLYJKXOF-NDEPHWFRSA-N	612.841	3.250	0	1	KGAF	in-vivo
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)O[C@@H]2CCCS(=O)(=O)C2)cc1	27185069	NNLGAPMXNMMOBH-XTEPFMGCSA-N	622.806	3.496	0	1	KGAF	
OC[C@@H]1O[C@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Nc4ccccc4)nc32)[C@@H](O)[C@@H]1O	29397454	WDXRABFGXOYHAL-NRCOOORZSA-N	538.608	3.425	0	1	KGAF	
CCc1ccnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCOCC3)cc12	49710846	ZJMBFABCYFMABV-XTEPFMGCSA-N	530.669	3.395	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CC[C@@H](O)C4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1	49777439	DPEWOEVHBFUSOR-XMMPIXPASA-N	712.861	3.049	0	1	KGAF	
CCCCOC(=O)COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3ccccc3c2)n1	82084435	CACNOOPCVSEZLG-JOCHJYFZSA-N	527.599	3.307	0	1	KGAF	
COC(=O)c1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\OCC3(C)CC3)C(=O)Nc3cccc(Cl)c3)CC2)cc1	84758728	CAHWNZKANYUEEB-FKFGHBOGSA-N	604.129	3.395	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95848464	OBYISRQTVLJVSP-GNMOFYLKSA-N	551.688	3.457	0	1	KGAF	
CN1CCN(c2ccc(Nc3nc4c(-c5cccc(CN(C)S(C)(=O)=O)c5)cccn4n3)cc2)CC1	96169697	PRWKEOMWFRTULJ-UHFFFAOYSA-N	505.648	3.283	0	1	KGAF	
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc1ccccc1	98208926	JRBUWNJDFCUWEM-CRNKYVSFSA-N	652.789	3.178	0	1	KGAF	in-vitro
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	100668008	VLSLCAFEPIBHBX-RCQJKQRMSA-N	509.594	3.216	0	1	KGAF	
C[C@@H](CCC[C@@H](CO)COS(=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]1C[C@H]3O	118913132	KAOLEMQCYWHOJQ-ICZVULAMSA-N	532.740	3.182	0	1	KGAF	in-vitro
Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCNCCCCCCCC(=O)NO	142936324	MISFMHVGSYXHDJ-UHFFFAOYSA-N	566.482	3.487	0	1	KGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@H]3CCCC(=O)N3)CC2)C1	149125893	UUIMLSGJBLJBMQ-MOXGXCLJSA-N	504.557	3.088	0	1	KGAF	
CNS(=O)(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)[C@@]1(C)CCN1C(=O)Cc1cc(C)cc(C)c1	149205042	VRBARZPJHDNWJA-AREMUKBSSA-N	520.095	3.458	0	1	KGAF	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H]1CCCN(CCO)C1)C2	169301871	WNAMEDIVXAAFJK-UVQYOKHOSA-N	557.801	3.312	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2ccncc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(F)c2)cc1	206335844	LVBXETRZHVPVHL-IOWSJCHKSA-N	597.691	3.463	0	1	KGAF	
Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3ccc4[nH]c(=O)sc4c3)CC2)c1-c1ccc(F)cc1	219305119	URRWCJHKBVTGSL-NRFANRHFSA-N	505.623	3.337	0	1	KGAF	
Nc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc(Cl)c(Cl)c3)CC2)c1-c1ccc(N2CCNCC2)nc1	219316585	IPUUHKGPQVPFGC-XMMPIXPASA-N	568.557	3.406	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)C[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](OC(C)=O)[C@H]2OC(=O)c1ccccc1)[C@@H]3OC(C)=O	238747877	IGOVYDOKSXDRRG-LCJHPWRCSA-N	710.729	3.114	0	1	KGAF	
COc1cc2cc3c(c(O)c2c(O)c1-c1c(OC)cc2cc4c(c(O)c2c1O)C(=O)C[C@@](C)(O)[C@H]4O)C(=O)C[C@@](C)(O)[C@H]3O	238780654	LXKNKBARZQDYLD-GASGPIRDSA-N	606.580	3.241	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O	238782489	BWYZQULZQRITFO-CPDCNCTDSA-N	631.818	3.370	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1O)C2(C)C	255220743	JCDHPWIMRDHSED-ZEQGJMIYSA-N	532.630	3.074	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](OCC(=O)NCc4ccccc4)[C@@H]23)cc1	299866850	POIAIRRZOVTLPX-ZFPDNILESA-N	725.861	3.113	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cccc(I)c4[nH]3)cccc12	586938259	VTRDSAAWNRGPKX-QGZVFWFLSA-N	563.421	3.282	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OCc4ccccc4)c(F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289050	BKHSNFUMRRBZNS-XJSBJYOESA-N	646.620	3.355	0	1	KGAF	
CC[C@]1(c2ccc(OC(=O)C(C)(C)C)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307638	NPWJOFWTRVUIJO-YULGHUALSA-N	650.677	3.153	0	1	KGAF	
Cc1ccc2c(c1C)Oc1c(CC(=O)O)cccc1[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316438	QRKZVURPHDJFGW-YZWZYJDJSA-N	698.677	3.189	0	1	KGAF	
COc1cc2c(cc1OC)[C@](CC(=O)C(F)(F)F)(c1cnn(C)c1)N(C(=O)c1ccccc1N)CC2	963148993	CZGBRXLFYPIQEZ-DEOSSOPVSA-N	502.493	3.483	0	1	KGAF	
CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963731316	OTAMOGVAHSBJIE-JTSJOTPCSA-N	588.617	3.190	0	1	KGAF	
COC(=O)[C@@]1(n2cc(CNC(=O)[C@]34CC[C@@H](C)[C@H](C)[C@@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	1772604130	HNZKTWWBNASDAG-ULQYEPSVSA-N	842.088	3.107	0	1	KGAF	
C/C(=C/C=C\C=C\[C@H](C)C(=O)O)NC(=O)C[C@@H](O)/C(C)=C\C=C/C=C(C)/C=C/C=C/CCCNC(=O)[C@@H](CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857586907	BQBUUZRTJGMUFE-ZWEUQIODSA-N	744.923	3.279	0	1	KGAF	
C[C@@H]1C[C@@H]2OCO[C@H]2[C@@H](O[C@H]2CC[C@]3(C(=O)O)[C@H]4CC[C@]56CO[C@@]7(COC(=O)C7)[C@@H]5CC[C@@]6(O)[C@@H]4CC[C@@]3(C)C2)O1	2356361966	CAHZENSLIZNTLQ-ZDXUKBCKSA-N	576.683	3.173	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3[C@@H](O)C[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@H](C)[C@H]1O	2356510024	LEORFFVSVUWAEY-XZQPFHPWSA-N	534.690	3.110	0	1	KGAF	
CC(C)(O)CCC(=O)[C@](C)(O)[C@]1(C)[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C	2356620069	DIELLGOYKSUKFX-SOTFDAMESA-N	534.734	3.334	0	1	KGAF	
CC[C@H](C)[C@H](O)C(=O)O[C@@H]1[C@H](O)[C@H]2[C@](C)([C@@H](O)C[C@H]3C(C)(C)OC(=O)C[C@@H](OC(C)=O)[C@@]23C)[C@@H]2C(=O)C[C@@H](c3ccoc3)[C@]12C	2356735234	GXQGGIHFGJSZDZ-YQUHOTADSA-N	632.747	3.319	0	1	KGAF	
CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC(=O)O1	2356742102	RJLGVVVYCIMPMK-WMSJJPMLSA-N	609.782	3.340	0	1	KGAF	
Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@]2(O)CO)c1	2356870207	XOIXRLGXCRKHRA-QKQAGIBSSA-N	740.718	3.436	0	1	KGAF	
CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	66136485	DATICPSJDHJNJO-WHMROJOYSA-N	610.759	3.019	0	3	KGAF	
COC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1O	95598818	MXTIGVJDNJUAEQ-GWNOIRNCSA-N	510.514	3.275	0	3	KGAF	
COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1	169354468	IOOKOVSIRAEBPQ-HBXVOGJASA-N	550.700	3.109	0	3	KGAF	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O2)cc1F	1855858	IBTKQXCOBNNMMN-VGMNWLOBSA-N	588.951	3.222	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5956998	RXSAOJNBTFTUAJ-RPBOFIJWSA-N	518.566	3.173	0	1	KGAF	
COc1cccc(-c2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1	13803178	BNRNDWNDFOMWFM-GJZUVCINSA-N	522.646	3.408	0	1	KGAF	
NC(=O)CC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	26577120	KVVSAASHRNEHPB-HYMADEFRSA-N	549.649	3.262	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC[C@H]2COCO2)cc1	27194003	ORXUJPPMTQVWGM-AHKZPQOWSA-N	576.712	3.291	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O)O[C@H]1CCOC1	27438029	PKJPLBXKJRGYRL-NOQNHELASA-N	558.675	3.497	0	1	KGAF	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)N[C@@H](C(=O)C(F)(F)C(=O)O)C(C)C)C1Cc2ccccc2C1	27547736	CHHLKVBHQKGYMN-CLJLJLNGSA-N	601.647	3.363	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1	36774702	IRVGSOYIZUFASQ-CRTXIPKRSA-N	698.902	3.364	0	1	KGAF	
CC(=O)O[C@H]1C=C2c3cc4c(c(OCc5ccc6ccccc6c5)c3C(=O)N[C@H]2[C@H](OC(C)=O)[C@@H]1OC(C)=O)OCO4	42833981	QVKOWXWJXCLRBW-GQEWQHDVSA-N	573.554	3.452	0	1	KGAF	
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	43553576	HOZIPWOUWZEVQA-CLQMSADSSA-N	532.682	3.018	0	1	KGAF	biogenic
CC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	49817560	JKJPXTKWSRPGFZ-LMHMGINLSA-N	599.773	3.066	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)CNC(=O)OCc2ccccc2)C1	82199347	XWNCLSPZFSTZGO-IZZNHLLZSA-N	525.646	3.457	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	82199754	NDPSVMMUQMRRDH-LOSJGSFVSA-N	511.619	3.284	0	1	KGAF	
CC(C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	82237032	ULFNYYJCUPNMNL-RPBOFIJWSA-N	527.065	3.209	0	1	KGAF	
COC(=O)C(C(=O)OC)[C@H]1C(C)(C)[C@H](O)[C@@H]2C(=O)[C@@]1(C)[C@@H]1CC[C@]3(C)C(=C21)CC(=O)O[C@H]3c1ccoc1	95486178	QLAWTTLLJHMDFW-JIPTWWIASA-N	514.571	3.165	0	1	KGAF	biogenic,in-vitro
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@H](OC)CN(C)C2=O	95681139	QLZPZBLSBLKARK-BVFVYWQFSA-N	513.635	3.286	0	1	KGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95726685	NZHPTOYOWBWCFV-SWYRRKHMSA-N	502.615	3.373	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2	95735094	PGLSEMLPCXRKER-YYULODDRSA-N	507.587	3.370	0	1	KGAF	
CO[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1	95899060	FWFBMTYWKZBKQZ-PNLZDCPESA-N	501.020	3.274	0	1	KGAF	
C[C@H](OCc1ccccc1)[C@H]1NC(=O)[C@@H](CCCCCCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN)NC1=O	96131202	BANRIDLUSUCXCO-IUMXTKGUSA-N	823.052	3.424	0	1	KGAF	
COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)CNC(=O)Cc2cccc(-c3ccccn3)c2)cc1OC	96142585	SVRAIXWYUFFDBX-LVXARBLLSA-N	574.678	3.343	0	1	KGAF	
CCN(CC)CCCn1c(=O)/c(=C\c2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2ccc(Cl)cc21	101744086	UYILUSSVEGEAPA-JOFVZQBISA-N	512.031	3.004	0	1	KGAF	
COc1ccc(-c2nnc(SCCCN3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)cc1	103237380	LVLVGWYLNUZCOY-HHHXNRCGSA-N	571.654	3.303	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccc(OC(C)C)cc4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	105127108	NPWQCDFFNSWFCM-UHFFFAOYSA-N	619.767	3.411	0	1	KGAF	
O=C(O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21	118514209	QDSANNKDHYCQQO-XZOQPEGZSA-N	530.046	3.407	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	165721201	QSJPVPPPZPYHBP-NWLKPOKESA-N	701.887	3.165	0	1	KGAF	
CCC[C@H]1OC(=O)CCCCCCCCCCCCCC/C=C\C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC1=O	169342488	CCPSYWYRGCOAMY-MFETVKEGSA-N	543.742	3.040	0	1	KGAF	
CCOC(=O)c1ccc(N2CCC3(CC2)O[C@H]2[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H](N(C)C)[C@H]4O)[C@@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)O3)nc1	169367389	FMNWOPLBEHPGGD-MKFQOVOOSA-N	807.039	3.264	0	1	KGAF	
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C(=O)O)CC[C@H]1C	255197419	AXUIMUKZDQBKRQ-ZZZTYRQWSA-N	648.834	3.413	0	1	KGAF	
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@@H](O)[C@@]34O[C@H](C(C)(C)OC(C)=O)[C@@H](C[C@@H](C)[C@@H]3[C@@]12C)O4	255235538	MNFVVTDCAGCQMF-KFVHAXFGSA-N	720.897	3.234	0	1	KGAF	
CCC(=O)O[C@H]1[C@@H](C)O[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](CC)C(C)(C)[C@H](O)[C@H](O)C(=O)[C@@H](C)C[C@@](C)(O[C@@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)[C@@H](O[C@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)C[C@]1(C)OC(C)=O	255287775	ZTJIVRKEBWZBTM-HXIRPGALSA-N	975.224	3.114	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)C=CC[C@@H]([C@@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1	299812393	ZDFGKRBKHGJHPV-YQOFMAEASA-N	606.716	3.379	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc(Cl)ccc4OC)C3)nc(NC[C@H](C)O)c2cc1OC	299886663	XOSPKFBEOZUMBC-GOEBONIOSA-N	515.998	3.110	0	1	KGAF	
CC(=O)OCC[C@]1(C)CC[C@@]2(O1)[C@H](C)C(=O)[C@@H](OC(C)=O)[C@H]1[C@@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]12C	473135928	WJSWULVNRNZNEC-CKSXMQKCSA-N	538.634	3.315	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(F)cnc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586911335	RLEWHBWIZBFFSY-XLIFPBJNSA-N	555.647	3.494	0	1	KGAF	
COc1cccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12	586936998	POKPCAFEAKNIDE-IBGZPJMESA-N	509.636	3.074	0	1	KGAF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cccc(OCc5ccccc5)c4[nH]3)CC2)CC1	586956204	ZHPVPUVKLHNMFX-UHFFFAOYSA-N	511.648	3.455	0	1	KGAF	
Cc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Br	587045394	GXMBMBGTWFYFFU-QYDYLWNGSA-N	744.750	3.118	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3nc(O)[nH]c3cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203192	JLGZNGNJJCRVJV-DJMFZYRRSA-N	587.637	3.167	0	1	KGAF	
C[C@@]1(c2cc(-c3ccc(Cl)cc3)no2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284338	FYFPNZXQYBGMIZ-SFYVGNGQSA-N	638.025	3.120	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2cccc(F)c2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295876	WVBBAKWKVANBTC-AVZIZDPMSA-N	648.611	3.312	0	1	KGAF	
C[C@@]1(c2ccc3oc4cc(N)ccc4c3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587298154	MJPHWFMJDGMSIA-LMQCMXTLSA-N	641.629	3.293	0	1	KGAF	
COc1ccc(-c2ccccc2)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587310011	ZFYDJRCPABBGML-XJSBJYOESA-N	628.630	3.313	0	1	KGAF	
COc1cc2c(c3c1[C@]1(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O5)c1c(O)cccc1O3)[C@H]1C=CO[C@H]1O2	587318896	JQBMMCXXDPJZRR-OAMLYHCTSA-N	740.670	3.006	0	1	KGAF	
COCCS(=O)(=O)c1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)cc1	963159715	RFPNNWIDFPTLNY-AREMUKBSSA-N	510.612	3.494	0	1	KGAF	
CC[C@@H](C(=O)N[C@H]1CC(=O)O[C@H]1O)n1c(=O)c(NC(=O)c2ncc(Nc3ccc4ccccc4c3)cc2C)cn(C(C)C)c1=O	1857646936	MWLROQMXWOUTSX-RUANNXQISA-N	614.659	3.145	0	1	KGAF	
CN1CCN(CC(=O)Nc2nnc3c4ccccc4nc(Sc4ccc(Br)cc4)n23)CC1	1911583564	OZMKTRZFEUGBHG-UHFFFAOYSA-N	512.437	3.377	0	1	KGAF	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H]2OC(=O)CC[C@]12OC(=O)c1ccccc1	2356406843	HXUOSHVQEFQFEB-RNOCWZMCSA-N	814.834	3.459	0	1	KGAF	
CC[C@H](C)CC(=O)O[C@@H]1[C@@H](O)O[C@H](COC(C)=O)[C@H](OC(=O)C[C@@H](C)CC)[C@H]1OC(=O)C[C@H](C)CC	2356519412	ADEGLCXNAWGCKW-YPEKNWOESA-N	516.628	3.311	0	1	KGAF	
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)[C@H](O)[C@H](O)[C@]34C)C2(C)C)O[C@H](CO)[C@H](O)[C@@H]1O	2356555377	SFCNZEYHTLQNER-NXHVLMMLSA-N	691.903	3.143	0	1	KGAF	
COc1ccc(-c2oc3c(c2CC(=O)NCc2nc(=N)[nH][nH]2)C(=O)[C@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1	2356766887	GTCGDOBZECSPTR-BRRNQIAESA-N	622.034	3.404	0	1	KGAF	
CCCC(=O)O[C@H]1[C@H](OC(C)=O)[C@](C)(O)[C@H]2[C@@H]3C[C@](C)(O)[C@H](O)CC[C@](C)(OC(=O)CCC)[C@H](O3)[C@H]2[C@H]1C(C)C	2356791842	JAPZFQMJTVWWDH-SVMNEWTGSA-N	570.720	3.064	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	66167351	VFSMYMRASGBKJL-GCKMJXCFSA-N	530.626	3.205	0	3	KGAF	
CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CCCCC=C3N(Cc3ccc4c(c3)OCO4)C2=O)CC1	95602754	KLRDMEIVHYOFSY-PBBNMVCDSA-N	555.628	3.072	0	3	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](NC(C)=O)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	3926524	VCFHYFVMIMKBHH-FWEHEUNISA-N	593.806	3.471	0	1	KGAF	
O=C(NCCC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCc1ccccc1	4417106	SIWIUEYVXBQAOB-ULNSLHSMSA-N	559.663	3.209	0	1	KGAF	
CCc1nccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)cc1	26576159	LZBMUKLGBZVMDG-KYJUHHDHSA-N	610.844	3.188	0	1	KGAF	
CC(C)(N)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	26965054	OUGXQCHJTXJTGP-AREMUKBSSA-N	536.640	3.486	0	1	KGAF	
Cc1ncnc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@H]21	27189335	DXSHIXBOMXEFAT-CEQHRARPSA-N	604.704	3.050	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1	28652997	LMEGGFGJWQFGIX-CPCREDONSA-N	712.852	3.101	0	1	KGAF	
CC(C)[C@@H]1NC(=O)CCCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(CCCCCC(=O)O)S(=O)(=O)c2ccc(N)cc2)NC1=O	29394009	LHMLSOKQSGLNCV-LBRLCBGXSA-N	660.834	3.087	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O	29398701	OZQNRPOHMYPZKM-LRAUYJCASA-N	702.856	3.250	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](O)c1cccc2ccccc12)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C	29482749	SQMFTZTZAKREKJ-ZSEJKAPFSA-N	591.705	3.311	0	1	KGAF	
CS(=O)(=O)c1ccc(CNC2CCN(c3c[nH]nc3-c3cc(Br)c(O)cc3O)CC2)cc1	38945857	LZXCWIJGZCWQNU-UHFFFAOYSA-N	521.437	3.413	0	1	KGAF	
CC[C@@H](C(=O)OC)N1C(=O)N(C[C@@H](O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O	42805103	SAKIDQNHYJBWGP-NSOVKSMOSA-N	600.716	3.338	0	1	KGAF	
COc1ccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)cc1	42852623	LBOMHEXDQUUXCW-FQEVSTJZSA-N	547.659	3.016	0	1	KGAF	
CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC2=O)c1	43315966	GNJDFMNCMAQPGN-QXIHQKPUSA-N	651.738	3.378	0	1	KGAF	in-vitro
Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3CCC[C@@H]32)ccc1F	70622166	BNEUYRHJGBBXMZ-APWZRJJASA-N	548.618	3.042	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCC(C)(C)N(C)C)cs1	82071289	SFWQKERKLJGBSJ-LJQANCHMSA-N	522.693	3.017	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C	82165381	MNZOJKXRBUDYFO-MZYLBHOOSA-N	518.724	3.071	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82200105	FYXHHRZTYDMMLO-UXHICEINSA-N	514.556	3.372	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95850772	YBTWCXCZWYRYBW-IECBHUPTSA-N	502.656	3.475	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccccc3F)C1=O)N2	100752401	GDINTAKFCYSGKE-KBEHYWLWSA-N	574.656	3.369	0	1	KGAF	
N=C(N)NCCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccccc2O)CCN(CC(c2ccccc2)c2ccccc2)C1=O	118692105	ZUWYFRUXGNJKKL-JRTMWMOUSA-N	568.722	3.176	0	1	KGAF	
COCCOCC1(C(=O)Nc2cccc(OC(=O)N(C)C)c2)CCN(c2ncnc3[nH]cc(C)c23)CC1	140912482	PNEHHQFPYPNPDP-UHFFFAOYSA-N	510.595	3.215	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F)Oc1cccc2ccccc12	169343501	MAHMMAOCDHJLDP-CTWWNLRCSA-N	549.492	3.369	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@@H]32)c2ccc(OCCO)cc21	205054152	RLWUTHUPHYRHHM-RFVSGWPVSA-N	529.956	3.043	0	1	KGAF	
C[C@@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)[C@@H](O)[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H](O)[C@H]1O	255249821	NYDXNTGDGHLJKP-YPRJSTAYSA-N	634.851	3.461	0	1	KGAF	
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1CO	255254020	OKAOWZWQYKSWPC-BAJRZHQQSA-N	634.851	3.320	0	1	KGAF	
C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@@]6(C)[C@@H]5CC[C@@]34C)N2C1	257442614	IDGKMGZVTKHZDA-PEMHYSITSA-N	559.788	3.479	0	1	KGAF	endogenous,in-man
CC[C@H](NC(=O)[C@H](NC)[C@@H](OC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	299809771	VOOWKQLTXMDXLZ-XHDJHXHHSA-N	642.794	3.364	0	1	KGAF	
COC(=O)c1ccnc2[nH]c([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@H]3O)nc12	586913439	ZHZRBQKFKGCMNA-ZBFAVEAISA-N	595.693	3.142	0	1	KGAF	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	586958853	LZHSPZBNODPQNL-NRFANRHFSA-N	506.993	3.486	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Cl)ncnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205772	UCEIATFABFWUSA-XUHFEKCNSA-N	568.034	3.028	0	1	KGAF	
CN1[C@@H](C(=O)Nc2ccc(O)cn2)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O	587530739	HFEXPPKHZFHIQK-BDYUSTAISA-N	519.579	3.168	0	1	KGAF	
COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587582512	LSPIGWFKLHNVJV-DINANHODSA-N	587.585	3.210	0	1	KGAF	
NCCOCCOCCOCCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	653704226	UDJCGMDVNWTYJW-MHZLTWQESA-N	506.087	3.072	0	1	KGAF	
CCN1C[C@]2(OC)CC[C@H](OC)[C@]34[C@H]2[C@@H](OC)[C@H]([C@@H]13)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@H]1[C@H]2[C@]1(c2ccc(OC)cc2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961952973	PVYQQVRPOGVJOW-UCNGKKLXSA-N	965.154	3.494	0	1	KGAF	
COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C(c1ccc(O)cc1)[C@@]21NCCc2cc(-c3ccccc3)ccc21	962665312	KBAFBOZGXKSERL-SDVUYWRGSA-N	625.674	3.069	0	1	KGAF	
CN1C(=O)C[C@H]2CN[C@@](CO)([C@]3(O)CC[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5C(=O)C[C@@]43C)c3cccc1c32	963021365	GPUYKUSMKNBTMP-ZETCJOPMSA-N	536.713	3.241	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]12CC(=O)N(c1cccc(Cl)c1)N=C2C(=O)O	963141862	LCBMPRVVEMXQQP-PEBXRYMYSA-N	520.951	3.116	0	1	KGAF	
CC(=O)OCOC(=O)N1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1	1772649807	AJTMZFRCOLMNQV-UHFFFAOYSA-N	563.615	3.335	0	1	KGAF	
C[C@@H]1CN(c2c(Cl)cnc3cc(S(C)(=O)=O)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1	1857567292	NJKFVEQTPBDCKB-HIFRSBDPSA-N	556.998	3.407	0	1	KGAF	
CC[C@H](C)CC(=O)N[C@H](CC)C(=O)N[C@@H]1CCCNC(=O)[C@H](Cc2c(Br)[nH]c3ccc(O)cc23)NC(=O)C=Cc2coc(n2)[C@H](C)NC(=O)C(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C1=O	2356385715	WBJZDQXXOJMOJW-MMJUJQOMSA-N	980.959	3.359	0	1	KGAF	
C[C@@H]1CC[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)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O	2356399297	RRIMLWHUVCZACL-XPPVINDVSA-N	634.851	3.463	0	1	KGAF	
COc1cc(C[C@@H]2CO[C@H](c3cc(OC)c(O[C@H](CO)[C@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@H]2CO)ccc1O	2356468186	SXNFVPYRZNNKOI-SUYLWUKOSA-N	586.634	3.144	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2[C@]3(CC[C@]45C[C@@]46CC[C@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]6CC[C@H]5[C@]3(C)[C@H]1OC(C)=O)CO[C@@]1(C(C)(C)O)CC[C@@]2(C)O1	2356481587	UZSZTNKGIQMEOL-UAFRHDAASA-N	720.897	3.380	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(C)=O)[C@H](OC(C)=O)[C@]12O)[C@@H]1[C@@H](C[C@@H]3C)C1(C)C	2356482915	BAMLERHHOGMUAX-KLRBCIFHSA-N	514.615	3.474	0	1	KGAF	
CC(=O)O[C@@H]1CO[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]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H]4C2(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	2356535232	QQPGLTDVCLNSQZ-GWXIIBIHSA-N	881.066	3.076	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6CC[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1	2356713825	SWEDHYDINFEBFW-LZNRKHLISA-N	764.994	3.300	0	1	KGAF	
C[C@@H](n1cnc2cc(I)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	1486504	YVSHSNVCDHMWRD-MPBGBICISA-N	523.281	3.020	0	1	KGAF	
CCOC(=O)C[C@@H]1O[P@@](=O)(OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21	13561200	YOLJQHZMNWACNZ-OOUQVRBNSA-N	512.839	3.180	0	1	KGAF	
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(Cc3ccc(O)nn3)c2)c(I)c1)C(=O)O	26993859	DSXXSNNPQQVNCF-INIZCTEOSA-N	633.180	3.435	0	1	KGAF	
CC(C)(Oc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1	28356285	KCHDLEICCBEDMW-QHCPKHFHSA-N	521.580	3.429	0	1	KGAF	
CC(C)CN(C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1	36140507	VYBDPVQMILRSMK-RDOUGGHTSA-N	560.713	3.092	0	1	KGAF	
O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)o2)nc2c(I)cc(N3CCOCC3)cn12	64540152	JUZRETXRNBMUFO-UHFFFAOYSA-N	548.312	3.226	0	1	KGAF	
COc1ccc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc1OC	82197316	LJWLJAYUYWTAOB-UKILVPOCSA-N	518.614	3.085	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1	82236753	HCOIXJCNLLKBOR-ZEQRLZLVSA-N	527.065	3.353	0	1	KGAF	
CC[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(C)C	84742043	YDVBRBZYWYNERE-JQIPMYIQSA-N	513.098	3.419	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)[C@H]4CCOCC45CCCC5)[C@H](O)[C@H]3O)c2c1O	85511469	KYRKNGNCCZPHDJ-PUWPLMDQSA-N	616.704	3.317	0	1	KGAF	biogenic,in-vitro
O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)[C@@H]1CCCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F	95581530	NQFRITQTCVVWDE-SVBPBHIXSA-N	565.605	3.127	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95606264	GDWNAJGFHLZQOE-QUYQMEDUSA-N	812.018	3.091	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@@H](OC(C)=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	95627851	TUFFPVGNIUQUNL-ZXKKMYOJSA-N	806.987	3.031	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C	95687871	IQTMUVYLQOIYPF-OHUGHZGNSA-N	525.650	3.225	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC(C)C)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95849075	YDWWAWIBCYMHMJ-MFEFFIJZSA-N	544.653	3.134	0	1	KGAF	
O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(Br)cc3)CC2)C1	142449975	KPKZCYYTVDFXPA-MRXNPFEDSA-N	521.843	3.417	0	1	KGAF	
COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(N)=O	144998308	XFKPOJRIHDUBGV-DVECYGJZSA-N	516.577	3.329	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	164879839	HLBSBYHMXLDBHX-SXOMAYOGSA-N	661.866	3.060	0	1	KGAF	
CC(C)Oc1ccc(Nc2nc(=O)n(CC(F)(F)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F	200525105	IXCROGNFOOAIDL-UHFFFAOYSA-N	512.872	3.497	0	1	KGAF	
Cn1cc(-c2ccc(-c3c4c(nn3C)CCc3cnc(Nc5ccn(CCN6CCOCC6)n5)nc3-4)cc2)cn1	205266256	IEMCBHBTNFUENC-UHFFFAOYSA-N	536.644	3.316	0	1	KGAF	
CCOC(=O)Cn1cc(-c2c(N)ncnc2N2CCN([C@@H](CN3CCC3)c3ccc(Cl)c(Cl)c3)CC2)cn1	219318859	KTCCTRIEVOWVLJ-QFIPXVFZSA-N	559.502	3.361	0	1	KGAF	
C[C@@H]1O[C@@H](Oc2ccc3cc(Oc4ccc5ccc(=O)oc5c4)c(=O)oc3c2-c2c(O)ccc3ccc(=O)oc23)[C@H](O)[C@H](O)[C@H]1O	238770016	OHRCJYHQDRFPOM-JJPXTECOSA-N	628.542	3.377	0	1	KGAF	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)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	253648919	YKYYWGBNIULYJW-ZREBZKJOSA-N	930.095	3.041	0	1	KGAF	
CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)c1ccccc1)C4=O	253839243	HVQVEQMVCYOICQ-PUQODPJXSA-N	726.772	3.301	0	1	KGAF	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	254132405	OBUIQEYZGMZXPJ-BQSQUSOESA-N	565.748	3.459	0	1	KGAF	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@]4(O)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C	257502437	OHZYISZWOVEBCJ-FLJJKFIQSA-N	592.814	3.321	0	1	KGAF	endogenous,in-man
COC(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@H]3O)[nH]c2n1	586913424	ZBPMSNBOXJYWOK-BVKWRXOSSA-N	595.693	3.142	0	1	KGAF	
COC(=O)c1cc(Cl)c2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1	586936072	NRWKAEOGGGUDTA-GOSISDBHSA-N	530.006	3.117	0	1	KGAF	
O=S(=O)(c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1)N1CCOCC1	586954165	BUDGLCYPAKIUHX-UHFFFAOYSA-N	540.667	3.305	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(Cl)cnc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127717	BEUCCBSMKIBBRV-CQJMVLFOSA-N	907.691	3.407	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2ccc(F)cc2)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295809	WIHJUZAZTNJVPO-ZWQRWEADSA-N	630.621	3.173	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC(=O)c1ccc(F)cc1	587296049	YZDAWBWQKPOSHD-DPCMOAADSA-N	690.629	3.004	0	1	KGAF	
CC(=O)O[C@@H]1/C=C/[C@@](C)(O)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[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	587309290	QMUZMOJLBKAQNQ-ZMRIVYJDSA-N	924.009	3.140	0	1	KGAF	
COc1ccc([C@H]2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC	653762391	SOTJQPUQQBYVMB-JOCHJYFZSA-N	515.613	3.110	0	1	KGAF	
COc1cc2c(cc1OC)[C@@](Cc1ccccc1)(c1nc(N)nc(N)n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963808264	PVROWZTVUVMGOW-HKBQPEDESA-N	563.618	3.288	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]3OC(=O)[C@](C)(O)CCc4ncccc4C(=O)OC[C@@]4(C)O[C@@]1([C@H]3C)[C@@H](OC(C)=O)[C@@H]4C(=O)[C@@H]2OC(C)=O	1772650586	UCOPHAQUYHWUPL-IYMRNJMFSA-N	885.872	3.088	0	1	KGAF	
COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2)c1	1857629574	HCJMENULUKECRL-UHFFFAOYSA-N	584.718	3.455	0	1	KGAF	
COc1ncccc1CN1C(=S)SC[C@@]1(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	1857643603	VRMLAKIWYAFDRA-XMMPIXPASA-N	545.664	3.341	0	1	KGAF	
COc1nc(N2CCSCC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NS(C)(=O)=O)[nH]1	1857773399	MWHLYEWPBNPDLM-UHFFFAOYSA-N	522.056	3.367	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@@H]2[C@H](OC(C)=O)[C@H](C)C[C@]2(OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)OC[C@]13[C@@H]2[C@H](C(C)(C)OC(C)=O)C=C[C@H]3OC(C)=O	2356410759	CDUHHWLOHGVOCX-RINHZBPPSA-N	664.745	3.384	0	1	KGAF	
CC1=C2C3=CC[C@@H]4[C@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C	2356687301	LFRQUKSEORCVKD-SLSUMHKNSA-N	646.818	3.477	0	1	KGAF	
COC(=O)C1=C2[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)C[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]2CCC1	2356727438	NOVOLPMLVDPXJH-RUNZUYPQSA-N	690.695	3.032	0	1	KGAF	
CC[C@H](C)[C@H](OC(=O)C=Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OC	2356787439	BLBGDRJUWRFEDQ-MEWDPBLOSA-N	887.088	3.376	0	1	KGAF	
CNC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	770700	RJHCNWOHPBDOIN-XMMPIXPASA-N	512.626	3.374	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1)OCc1ccccc1	4417144	FPUGAZFVBFVDGD-FCEKVYKBSA-N	545.636	3.339	0	1	KGAF	
COc1ccc(OC[C@@H](O)CN2CCN([C@@H](CNC(=O)c3ccc(F)cc3)c3ccccc3)CC2)cc1	26165257	XWQSINYMRRJYBS-LSYYVWMOSA-N	507.606	3.363	0	1	KGAF	
O=C(N[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	26473874	GQCWIZZVARXZGR-KZXIZSEDSA-N	547.516	3.192	0	1	KGAF	
CCOC(=O)c1sc(Nc2nc(N3CCN(C)CC3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CCO3)nc1C	28337718	HWTBQWVREIVKID-UHFFFAOYSA-N	599.714	3.338	0	1	KGAF	
C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2ccco2)C1	29043789	LUIXMBOGHJOEIN-MJEZEWASSA-N	518.408	3.374	0	1	KGAF	
O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncncc32)CC1	36177802	MGBDQFLGOCZZBH-DEOSSOPVSA-N	578.555	3.239	0	1	KGAF	
COC(=O)[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12	36774685	UQUFRFSCUYVXBM-IFVIGKIRSA-N	655.796	3.263	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(F)c2)C(=O)O1)S(=O)(=O)c1ccc(CO)cc1	64447085	IEIWSGOGOILZTJ-NHKHRBQYSA-N	613.708	3.079	0	1	KGAF	
CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccn4n2)C3)C(=O)O)nn1	66112049	UYUMTQVAGHXLJZ-NRFANRHFSA-N	570.437	3.438	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC	82165062	JYUUBMXAYLZYOI-LADGPHEKSA-N	518.724	3.073	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1	82196648	FIBVSZJIOUIRKS-BDYUSTAISA-N	517.601	3.443	0	1	KGAF	
COc1ccc(-c2csc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)n2)cc1	95562268	GHKNTZCUCMEENV-LJQANCHMSA-N	517.648	3.438	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C	95680363	SLKHAHRDIVMNHL-OSWQYVSFSA-N	508.619	3.005	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95849073	QVGBRGZSFUIHFN-FVJLSDCUSA-N	530.588	3.166	0	1	KGAF	
COc1ccc(CN(C)C[C@@H]2Oc3c(NC(=O)C4CCOCC4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95849154	OKFWLAMNIAEFGF-BUEREQSYSA-N	539.673	3.412	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1)O2	95853172	JENOGFBOWXPVOQ-UYXZNNOOSA-N	556.685	3.444	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1	95899245	MPIVLFKNNLWJON-PEHPGLIYSA-N	504.580	3.070	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	96142966	WLOYWSKZLNRCMP-LVPKLHHISA-N	760.933	3.329	0	1	KGAF	
Oc1ccc([C@]23Oc4cc(O)cc(O)c4[C@@H](c4c(cc(O)c5c4O[C@@H](c4cc(O)cc(O)c4)[C@@H](O)C5)O2)[C@@H]3O)cc1	100829258	FCJSPNBYCRWDHZ-IDQJGGALSA-N	560.511	3.088	0	1	KGAF	endogenous,in-man
CC(C)(CC(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(Cl)c1Cl	103270251	IRHKQJRBRIKOTP-IYUXKNHUSA-N	502.464	3.237	0	1	KGAF	
O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	104489770	IRAAVXJYYMOORV-DFLSAPQXSA-N	549.668	3.394	0	1	KGAF	
C[C@H]1CN(C2CCOCC2)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccc(Cl)cn3)n[nH]c2C1(C)C	114182482	OJSMHIUSRXNYIB-CVEARBPZSA-N	516.046	3.455	0	1	KGAF	
CC(C)(C[C@@](O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(F)cc1C(N)=O	116341840	OXRSLCFSOLYHEH-NRFANRHFSA-N	501.502	3.408	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1[C@H]1C[C@@H]2CC[C@H]1C2	118587025	BPNSZQIMYKUVMU-LAJDLSKKSA-N	514.634	3.209	0	1	KGAF	
COC(=O)/C=C/[C@@]12COC(C)(C)[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	137959472	DJFLHRMMRIDIKR-MVSUHLPPSA-N	586.634	3.455	0	1	KGAF	
CCOC(=O)N1CC(N2CCC(c3cc(NC(=O)c4cnn5cccnc45)n(-c4ccc(C)cc4)n3)CC2)C1	142420624	WWVLBUCIAMCOJV-UHFFFAOYSA-N	528.617	3.496	0	1	KGAF	
C=CO[C@]1(C)C[C@@H](C)CN(C(=O)NCC)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O	169356273	DBPBNESDTOMFJW-XQPDVBPDSA-N	832.086	3.168	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@H](C)O)C(=O)N[C@H](C(N)=O)c1ccccc1	299807261	LJQIDSWXFVNOMW-GBMQKCIYSA-N	894.124	3.359	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1)C(=O)c1ccccc1	299875922	DTGQSDVZMFEONW-FCEKVYKBSA-N	535.685	3.045	0	1	KGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	299878745	JQMVWKISHAPIAI-VJGNERBWSA-N	535.685	3.459	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	299886250	WWKWMNMPQDARMI-SLVATENFSA-N	506.640	3.035	0	1	KGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3cc(Br)cc(-c4nn[nH]n4)c3)C[C@H]3C[C@H]32)c2ccccc12	473159127	JLZIJQGRTPCORE-ZLUZWTFRSA-N	548.401	3.415	0	1	KGAF	
CC(C)(C)OC(=O)N1CCCCC[C@H]1C[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587299284	FPQZLCZAIHHHCI-ZOMYHIHMSA-N	671.740	3.224	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(-c4cccs4)cs2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318994	UZLDYNJHVBFTSM-GVRAXXFJSA-N	610.662	3.427	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12C=C(C)CC(C)(C)[C@H]2C(C)=O	961790326	UWYRDFNOYSUDSY-VFJZKXQJSA-N	531.653	3.155	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12C=CN(CCN(C)C)C(=O)[C@H]2Cc1ccc(Cl)cc1	961946975	DBUPLECUMJNDDD-RCFASBGUSA-N	658.199	3.003	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(S(C)(=O)=O)[C@H](C)C5)cc4)nc32)c1	1772583722	FYNKUVJOUFXTGD-GOSISDBHSA-N	532.630	3.154	0	1	KGAF	
N=C(N)NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC[C@H]2C[C@H]3CC[C@H]2C3)C1=O	1772587325	LLSPVLURZFRKQC-ZCFUWVSLSA-N	518.706	3.218	0	1	KGAF	
COc1ccc(C[C@H](NC(=O)Cc2ccc(OC(=O)c3ccc(NC(=N)N)cc3)cc2Cl)C(=O)O)cc1	1772599401	XSCPZORUJWDPBT-QFIPXVFZSA-N	524.961	3.228	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)c1nc2ccccc2s1	1772614538	NGISGVXESYBXNH-RONNFESSSA-N	803.946	3.145	0	1	KGAF	
C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C	1772621482	ORJUFFWHQSMCPV-MUWCPSIDSA-N	792.028	3.006	0	1	KGAF	
O=C1c2c(c3n(c(=O)c2O)[C@]2(CC[C@@H]4C[C@@H]42)N(CCN2C(=O)c4ccccc4C2=O)C3=O)CCN1Cc1ccc(F)c(Cl)c1	1772626912	SQKVNEWNPLSTGA-SQNFJHRZSA-N	617.033	3.380	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](OC(C)(C)[C@]2(O)CC[C@]3(C)CC[C@H](O)C(COC(C)=O)=C3[C@@H]2O)[C@H](OC(=O)C(C)=CC)[C@H]1OC(C)=O	2356331705	NPZDJOAJXYBOPS-CTDMWGMASA-N	680.788	3.121	0	1	KGAF	
CC=CC=CC=CC(=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]1O	2356348746	DUJMJQPOBYAAIO-CECATXLMSA-N	515.603	3.251	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](OC[C@@H]2C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@H]3C(C)C)OC[C@@H](O)[C@H]1OC(C)=O	2356428362	JJSZVBGQBLAMNL-YNTVSMLNSA-N	686.799	3.241	0	1	KGAF	
CC1=C(C)[C@@H]2C3=CC[C@@H]4[C@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356578158	GWYQGWNTTYSJEW-UGIRTXATSA-N	632.835	3.383	0	1	KGAF	
COC(=O)C1=C[C@@H]2[C@H](C[C@H](OC(=O)C=Cc3cn(C)cn3)[C@@]3(C)C=C[C@@]1(O)O3)C(C)=C[C@H](OC(C)=O)[C@H]2C(C)C	2356639804	DTXPJIMFCRPUBR-UJZURYSKSA-N	554.640	3.278	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)[C@H](OC(C)=O)C1=C3[C@H](OC(C)=O)C(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@H]12	2356742221	BWCSGOWTJYZFLM-LKJSZPIUSA-N	744.787	3.493	0	1	KGAF	
CC(=O)OC[C@H](C[C@@H](O)C=C(C)C)[C@H]1CC[C@]2(C)C3=CC[C@@H]4[C@@](C)(CCC(=O)[C@@]4(C)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3C[C@H](OC(C)=O)[C@@]12C	2356751083	SMIXWDJGSDWLEP-GPNGIJJKSA-N	734.924	3.395	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H](CC(=O)O)CC1=CCNC(N)=C1	2356863840	VIPODUOQWFKPRO-OBIAOSMMSA-N	685.815	3.105	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H](O)[C@H](C)O[C@@H]1[C@@]1(C)C(=O)C2=NC1=CC1=NC(=CC3=NC(=CC4=NC(=C2)C=C4C)[C@](C)(OC(C)=O)C3=O)C(C)=C1	2356867537	WSSYAYGHKAICGS-WIYJYULBSA-N	626.666	3.183	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O	2356871073	XXAZBHYOBSBVRO-FTYGIHGKSA-N	712.977	3.382	0	1	KGAF	
O=C(Nc1cc(C(=O)N[C@@H]2CCCCNC2=O)ccc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccc(F)cc1	3013308	LDVABDBNWDJLJF-WNOPAQSVSA-N	557.626	3.262	0	3	KGAF	
Cc1ccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1	61923135	OKBCXQJLCMYJOC-NRFANRHFSA-N	519.627	3.458	0	3	KGAF	
COC(=O)c1cc(C[C@@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(C(=O)O)C(=O)O	26404445	SOWAJUYOOCWKBH-URLMMPGGSA-N	643.693	3.138	0	1	KGAF	
CC(C)[C@H](NC(=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F	26644948	KJKPUONOAGOHEL-LVXARBLLSA-N	631.579	3.197	0	1	KGAF	
C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@@]1(=O)OCC[C@H](c3ccc(F)c(F)c3)O1)O[C@H]2n1cnc2c(N)ncnc21	28710278	XDAGKCNKVRBFPH-XLCAPLSUSA-N	539.388	3.181	0	1	KGAF	
COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NP(=O)(O)O	44306520	ZWILRODSLXHJKR-YOXWTLATSA-N	622.460	3.307	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)N3CCNCC3)cs2)c1	82084595	HTXNRFABDBUSOF-HSZRJFAPSA-N	526.684	3.291	0	1	KGAF	
COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	82131206	NVOYDNQXOVRQOK-UHFFFAOYSA-N	504.635	3.394	0	1	KGAF	
Cc1ccc([C@@H](C)Nc2nc(C)c(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1	84710491	UEPROCSQMYXZRT-GDLPETGESA-N	506.632	3.453	0	1	KGAF	
COc1cccc(OCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)C(C)C)c1	95598177	IWZSFDORUMHIJN-KXDOSHFCSA-N	665.813	3.249	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1	95709725	LZXDFTVLOGOYEP-RRQZXNHTSA-N	527.618	3.429	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95825689	LBSHWJURJCXAHO-VKIDHGPPSA-N	540.661	3.226	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2	95859848	ILIYURMIYKSCIB-QZMQVMSPSA-N	605.739	3.467	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1	95885468	GFCPJFACKGWXQD-TWXAQOBRSA-N	557.496	3.306	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2C(=O)C[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C	95914138	UYUWMYJJTNAZHW-VKCGEEOUSA-N	512.555	3.466	0	1	KGAF	biogenic,in-vitro
CC(C)S(=O)(=O)N1CCC[C@](Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccn3)CC2)C1	103261525	XDRHRBWTVBGKDX-XMMPIXPASA-N	540.608	3.401	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H]2C(=O)OCCOCCN2CCNCC2)cs1	104949157	AFIDTHHIYQKAGP-HHHXNRCGSA-N	636.775	3.269	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4cc(Cl)ccc4OC)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	105126203	OVVJYUSWMMVOCJ-UHFFFAOYSA-N	626.158	3.285	0	1	KGAF	
O=C(NOC1CCC1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117722242	NRUWSCGKEDTRTH-VWLOTQADSA-N	509.566	3.445	0	1	KGAF	
COc1ccc(-c2c(O)cc3c(oc4ccc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)c(OC)c43)c2OC)cc1	137026419	BVXZZBSRUHMSQH-YGVWRSSSSA-N	512.511	3.191	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150562590	IKSOLGRXWOFPDB-VVKSDJSFSA-N	939.124	3.252	0	1	KGAF	
CN(C)S(=O)(=O)N1CCC(n2cc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccc(-c5cnn(C)c5)cc3)CC4)cn2)CC1	224951284	SKGYZKPSLOLJCF-UHFFFAOYSA-N	613.752	3.427	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OC)C2(C)C	255221943	JVXQNDJAWJPAFF-AWMOZGEXSA-N	504.620	3.157	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@H]2C[C@]3(CO3)[C@]3([C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]4C[C@H]5C=CO[C@H]5O4)[C@@H]13)[C@@H](OC(C)=O)O2	255261547	QSTDMNRGSLDDJV-XPYIMREFSA-N	546.613	3.181	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cccc(I)c2[nH]1	587046059	UNTJJOYYRYSNTN-VERUCKTNSA-N	570.501	3.180	0	1	KGAF	
Cc1ccsc1[C@]1(Cc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317695	LZROYQMFAKUPSD-DPLHRRMOSA-N	632.687	3.404	0	1	KGAF	
CCOc1ccc(-c2nc3sccn3c2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587321380	JHVIWYWJEFCSMD-OSDXHKOESA-N	688.711	3.412	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)O2	587388281	ZORWAMXAGQCTKQ-CONSUNNSSA-N	631.819	3.129	0	1	KGAF	
Nc1cccc(-n2cc(C(=O)N3CCN(C(=O)c4coc5ccccc5c4=O)CC3)c3cc(N)ccc32)c1	653787769	WLLNEKBMMNZWLO-UHFFFAOYSA-N	507.550	3.500	0	1	KGAF	
Cc1ccc([C@@]2(c3cc4c(cc3Br)OCCO4)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963201345	GILXGMRVEMHHPL-NOMHHCBYSA-N	549.425	3.302	0	1	KGAF	
CCNC(=O)c1cc(NC(=O)NCc2cc(OCC)c(NS(C)(=O)=O)cc2OCC)ccc1OCC	1857744800	DOCXEEISHAGFBJ-UHFFFAOYSA-N	522.624	3.326	0	1	KGAF	
N=C(NNc1nc(Cl)nc(=NCc2ccc(S(N)(=O)=O)cc2)[nH]1)NS(=O)(=O)c1ccccc1SCc1cccc2ccccc12	1857748946	SAADJMHBPSBXOE-UHFFFAOYSA-N	684.229	3.482	0	1	KGAF	
O=C1CCCN1CCCN=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]c(=NCc2cccc(F)c2)[nH]1	1857766406	XCJDVMSZJVCEHV-UHFFFAOYSA-N	526.441	3.379	0	1	KGAF	
COCOc1cccc([C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@H]4[C@](C)(C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](O)C[C@H]2OC[C@]24OC(C)=O)c1	1857772686	PNSSSCZQIUPSPP-OAGWZNDDSA-N	867.942	3.242	0	1	KGAF	
CC=CC=CC=CC(=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]1O	2356348748	DUJMJQPOBYAAIO-WVAFPOMJSA-N	515.603	3.251	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(=NCC)[nH]c1	2356446145	ZNXHHRGWZDTWCM-FIPFOOKPSA-N	508.571	3.444	0	1	KGAF	
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)CC[C@]2(C(=O)O)C[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356535077	NZQYKLUUXPXSEM-DCEWIHGUSA-N	650.850	3.001	0	1	KGAF	
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](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@H]1O	2356555451	WDJUZGPOPHTGOT-XCQQVQLUSA-N	764.950	3.247	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]34C)C2(C)C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356579944	LVKXCIPLRWSMDA-MQCHEOQYSA-N	809.003	3.063	0	1	KGAF	
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CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C	95688929	VGEAOMRMXWKHAS-OHUGHZGNSA-N	546.690	3.411	0	1	KGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1cccnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95689155	UZEGMUHNMBZQHX-UMEGOILYSA-N	510.635	3.396	0	1	KGAF	
C/C=C/C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@@]13[C@@H]2CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]31	96933095	ORKDLZZNPBBDMO-NUZYIHJJSA-N	570.635	3.465	0	1	KGAF	
COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@@H]1CCCC(=O)[C@@H]13	103974947	HMSNLNAQKOGORB-OLWLKQNLSA-N	530.577	3.114	0	1	KGAF	
Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C(=O)NC(C)(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	138590393	UBDOLIUKYQBEPP-UKILVPOCSA-N	569.684	3.105	0	1	KGAF	
O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)C1	148733713	FBTSKWSQTLDOFN-MRXNPFEDSA-N	500.024	3.265	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	165629251	HFSJNTOBIJVNPJ-OZNIXHKMSA-N	689.876	3.023	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	165630164	AYCAUYHPWFIXKO-LOYHVIPDSA-N	725.913	3.377	0	1	KGAF	
CC(C)NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc2c1CCN2	221695039	IFTGPMDGDJDJEJ-UHFFFAOYSA-N	509.636	3.455	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@]2(O)[C@H](OC(=O)C(C)C)[C@@]34O[C@@]2(O)[C@]1(C)[C@@H]3CC[C@]1(C)[C@@H](c2ccoc2)OC(=O)C[C@H]14	257387678	BMOKIURQDMYBJC-NFCSXEABSA-N	632.703	3.227	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1	299885374	VJVKBLTVJLPNJY-WPYKKVEZSA-N	501.649	3.135	0	1	KGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CCc5ccc(S(N)(=O)=O)cc5)[nH]c4c3)cc2)CC1	586930721	WJXHKIFDSIYIQY-UHFFFAOYSA-N	546.697	3.038	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCCO3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587206654	XNNDKOUVDJWNSN-ZVXFEBSPSA-N	589.649	3.356	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cccc(C(F)(F)F)c2)(C2CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287713	AMMLZQNMVJBTGQ-PTCLSOGWSA-N	630.568	3.220	0	1	KGAF	
CC[C@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290116	SYZYNPDBEHMVHE-VYXARDAWSA-N	618.557	3.220	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccccc2Oc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587306995	LBKPKNRICDVXKM-CUOCVEGISA-N	614.603	3.430	0	1	KGAF	
CC1(C)CC[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2[nH]c3ccc(C(=O)O)cc3c21	587309941	RYCCQCTYBBZPOD-UIRWFFKJSA-N	673.671	3.042	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C1CCN(C(=O)OC(C)(C)C)CC1)(C1C(=O)OC(C)(C)OC1=O)O2	587396190	QGNOQHSNBKWJKK-SANMLTNESA-N	502.564	3.381	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@H]([C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O[C@@H](O)[C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O)CC2=O	587493637	USUSEYSSJMUZCZ-GWAWHXNQSA-N	632.703	3.344	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12C(=O)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1	961783296	MERZJLGGHUTEIX-LUOBOUMRSA-N	621.646	3.001	0	1	KGAF	
COC(=O)C1=C[C@@]2(c3cc(N)ccc3O1)c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N	963156036	NLPIHBFNBKPADP-MUUNZHRXSA-N	501.539	3.260	0	1	KGAF	
C=CN1CC[C@@H]([C@]2(c3cccc(N(C)C)c3)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)C1=O	963727394	CNQLWKIPSBYYLM-MAWOIFGPSA-N	568.674	3.102	0	1	KGAF	
CS(=O)(=O)c1ccccc1N1CCN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CC1	1772647530	RBMIWIGWICZJQO-GOSISDBHSA-N	565.725	3.353	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1	1857582161	MVDUBVLGXGZDSV-HRSOTDIYSA-N	810.997	3.487	0	1	KGAF	
C=C1C=CC(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H]([C@@H](C)CCC)[C@@H](CCOCc2ccc(OC)cc2)C(=O)N1	1857628067	UWSNICBWHUWKKN-OIBUZEEESA-N	571.715	3.411	0	1	KGAF	
COc1cc([C@@H]2OC[C@@H](Cc3ccc(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)[C@H]2COC(C)=O)ccc1OC(C)=O	2356424290	MQYUPFADGZFBJL-AKPNRGIMSA-N	774.769	3.201	0	1	KGAF	
C[C@@H]1O[C@H](O)[C@H](O)[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)O)OC[C@H](O)[C@H]2O)[C@@H]1O	2356531048	YDIVEUDWEUCRME-RBHFDXIISA-N	736.940	3.274	0	1	KGAF	
CCNCOc1cc(OCCNC)c2c3c1[C@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@@H](c1cc(OC)c(O)c(OCCCO)c1)CO4	2356775260	KBDHDERVMQMJPS-VUFRAGRLSA-N	637.730	3.098	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@H](C)CC)NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@@H]([C@@H](C)O)NC1=O	2356784427	OOLQVJLHQAJVTB-QONVBORSSA-N	795.001	3.231	0	1	KGAF	
CC1(C)CC[C@@]2(C)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C(=O)O)[C@@H]2C1	2356820733	FNURRAZMZQOODR-XXWOLFKYSA-N	678.816	3.186	0	1	KGAF	
CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O	6005077	RNVVFPQNNZBDMQ-KAYWLYCHSA-N	621.735	3.181	0	1	KGAF	
COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1	14209292	YTROODQMIJTPAZ-ZLESDFJESA-N	634.724	3.227	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(Cl)ccc(S(=O)(=O)N2CCOCC2)c1Cl	27315480	FXDFBJSMLSZSON-QFIPXVFZSA-N	658.557	3.198	0	1	KGAF	
O=C(N[C@@H]1c2ccccc2C[C@H]1O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O)OCc1ccccc1	27618688	AHAVBKNGKPWROK-QONYHDJASA-N	636.745	3.457	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(CCCc3ccccc3)C2)C(=O)O)c(C)c1	28710156	JQEZMOGAXNWFSH-NHKHRBQYSA-N	637.803	3.059	0	1	KGAF	
COc1cccc(C(=N)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)n(C)c2)c1	28863667	ZLIACUQIZBOSRB-UHFFFAOYSA-N	601.712	3.334	0	1	KGAF	
Cc1cc(COc2ccc(C(=O)N[C@H](c3ccncc3)C3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1	28892555	AUPZVXOMWPYUHR-XMMPIXPASA-N	523.549	3.361	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1)[C@@H]1CN(Cc2ccccc2)C(=O)N1	29048407	XIHBZDLDTUBMCD-KKUQBAQOSA-N	540.586	3.477	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2c(cc(Br)c(O)c2Br)C[C@H]1C(=O)O	29416725	PGRCDRUJAVJRKB-SJORKVTESA-N	542.224	3.148	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@@H]1C)OCO3	38805807	JXMLIDFLHAGBOD-GBGZPQIVSA-N	516.543	3.193	0	1	KGAF	
CNC(=O)[C@@H](NC(=O)[C@@H](CSC[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)Cc1ccccc1)C(C)C	49766543	YTJMJNZAXOKXEQ-VIJSPRBVSA-N	582.811	3.211	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](C(=O)c2cnc3sc(C(=O)c4ccc(Br)cc4)cn23)O[C@@H]2OC(C)(C)O[C@@H]21	66100391	CZNIAKJJMXDZGC-IYWMVGAKSA-N	535.372	3.380	0	1	KGAF	
COc1ccc(OC[C@@H](O)CN2CCN([C@H](C(=O)NCc3ccccc3)c3ccc(C)cc3)CC2)cc1	84462402	KMHISVGFSBFXJA-WNJJXGMVSA-N	503.643	3.419	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)(C)C	95608321	KRISBXWBBVUZGV-YCQYPGNMSA-N	810.046	3.119	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)O3)cc1	95712185	FSMSFAKZRWTXCQ-GOHWNWGWSA-N	518.614	3.073	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1	95753049	ZCYJFEXSTRECPH-CAFXQFFASA-N	656.806	3.184	0	1	KGAF	
COP(=O)(OC)[C@@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1	96933776	WNINGGPWRFGRBC-DEJKCJRPSA-N	553.593	3.067	0	1	KGAF	
O=C(NCc1ccc(F)cc1)c1c(O)c2ncc(Cc3ccccc3)cc2n(CCN2CCCC2=O)c1=O	102905939	FLTRTAWGZZZNLI-UHFFFAOYSA-N	514.557	3.384	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(F)cc2Cl)CC1	104215712	MMWQOBNLMNKXFJ-ILBGXUMGSA-N	502.034	3.391	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(Cl)cc2F)CC1	104215790	CIKXAHUVKIVYTO-ILBGXUMGSA-N	502.034	3.391	0	1	KGAF	
O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	104489783	IRAAVXJYYMOORV-MASCHLQQSA-N	549.668	3.394	0	1	KGAF	
CC(=O)O[C@H](C)/C(C)=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O	140790984	BKJAMMLKHPCMJI-BGZNCGQOSA-N	522.635	3.010	0	1	KGAF	
CN(c1ncccc1CNc1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12)S(C)(=O)=O	147175055	QSZOUSWVOCYWSS-UHFFFAOYSA-N	536.662	3.350	0	1	KGAF	
CN(C)C(=O)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1	147992800	VBOGHCNEGPQPPQ-QRWLVFNGSA-N	546.962	3.323	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@H]1CC3=C(C(=O)O)[C@](O)(CO[C@H]4CCC[C@H](NC)C4)C[C@]32[C@H](C)C[C@@H]1Cc1ccccc1	150342105	OCALXGLDHLUGLK-YGDCUJFUSA-N	649.877	3.123	0	1	KGAF	biogenic,in-vitro
COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1	169352808	HEFPHMTUEOVBMD-VWLOTQADSA-N	566.699	3.252	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]([C@@H](C)Cc2ccccc2)C(=O)[C@@H]2CC[C@H](N2)C(=O)N[C@H](C(C)C)[C@H](C)C(=O)O[C@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)C)C(=O)N1C	169357215	VMYGGVVECNLRDR-OOGLXGSNSA-N	893.136	3.185	0	1	KGAF	
CC[C@@H](O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C(F)(F)F	204935206	OEALQQJYLLGJFL-MJGOQNOKSA-N	527.569	3.402	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)/C(C)=C/C	238787764	AENRKCLQOOLIEF-IYICXIRPSA-N	622.664	3.238	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)CC)[C@@H](C)C[C@]2(O)C(=O)[C@@](C)(OC(C)=O)[C@@H]2[C@@H]3[C@H](C[C@@H](O)[C@@]12COC(=O)c1cccnc1)C3(C)C	255208922	FDFJNZCRWRUHFM-LCHPRQAESA-N	669.768	3.369	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1O	255220647	JAJHTUPNVRLALX-OGHFBHKCSA-N	650.850	3.001	0	1	KGAF	
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(C6=CC(=O)OC6)=CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O	255272472	UZGHYQNGGUZHSY-SEEATXIZSA-N	532.674	3.030	0	1	KGAF	
CCCCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OCCCC)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12	299835755	LLPOHHVQRQNKAA-OHUINNRQSA-N	587.739	3.458	0	1	KGAF	
CC1(C)C[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cc(Br)ccc2O1	587286358	NAJZCCIEXYJRBQ-WSWROVAQSA-N	671.493	3.115	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OCc4ccc(F)c(F)c4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290550	KWAJTSKVZPKCFU-ZRNVJYDMSA-N	664.610	3.494	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CCc2ccccc2)(c2ccccc2OC[C@@H]2CO2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317988	YAQGRYVIJTZFCP-ZBHYYPMTSA-N	698.721	3.202	0	1	KGAF	
CCOC(=O)C[C@@]1(c2cccc(S(=O)(=O)N(C)C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607364	MDEOSTLYOOVSIO-BVAGGSTKSA-N	511.552	3.453	0	1	KGAF	
Cc1cc(OCC(=O)N2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)c2ccccc2n1	618017292	MXLSWHDJTCUAPL-GDLZYMKVSA-N	503.599	3.441	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccccc1CN1CC=CC1)C1CC1	961779064	ANXOXXPIAKQHQG-QVXXBSHFSA-N	578.713	3.404	0	1	KGAF	
COc1ccc2c(c1)[C@@]1(C(=O)[C@H](c3ccc(OC)c(OC)c3)O2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961953313	QOPZVKNLVMYMEE-GLOHTWSMSA-N	679.726	3.350	0	1	KGAF	
C[C@@]1(c2cc3ccc(F)cc3oc2=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963699507	CEZAADFZXNCUFY-NDIVSWGXSA-N	516.525	3.228	0	1	KGAF	
CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1	1857600582	RMBITLSTXUFPHN-KRWDZBQOSA-N	532.844	3.298	0	1	KGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N6CCNCC6)n5)CC4)cc3n2)cc1Cl	1857611505	KXVXMYMJVPUAIL-UHFFFAOYSA-N	535.052	3.198	0	1	KGAF	
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(=Nc3ccccc3S(=O)(=O)N(C)C)[nH]2)c(OC)cc1N1CCN(C)CC1	1857634395	VMRBQXFLNLXVSW-UHFFFAOYSA-N	601.133	3.174	0	1	KGAF	
C[C@@H]1C(=O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H]2[C@@]3(C)[C@H](C[C@@H]4[C@H](C)C[C@H](O)C(=O)[C@@]24C)OC(=O)C[C@H]13	2356417014	NHJGRRIDYNHGNT-CTIBYMGKSA-N	510.583	3.086	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@@]4(C)[C@@H]5[C@@H](O)C[C@@H](C(C)C)[C@]5(C)CC[C@]4(C)[C@@H]3[C@H](O)C[C@H]2C(C)(C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356474205	IIEZTQGGXCNWOJ-WJXSMYLJSA-N	678.904	3.332	0	1	KGAF	
CCC(O)=C1C(=O)O[C@H](c2ccoc2)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34O[C@@]5(C)O[C@]3([C@H]12)[C@H](OC(C)=O)[C@]1(O)[C@H](OC(=O)C(C)C)[C@@]2(C)C[C@@]1(O5)[C@@]4(C)[C@@H]2CC(=O)OC	2356529806	SQOQPYMECDYHFH-JTLFBBBOSA-N	844.860	3.420	0	1	KGAF	
COc1cc(C[C@H](OC(=O)C=Cc2ccc(O)c3c2[C@H](C(=O)O)[C@@H](c2ccc(O)c(OC)c2)O3)C(=O)O)ccc1O	2356658386	QQPFHBFQFCFWRM-UCGXPXSYSA-N	566.515	3.375	0	1	KGAF	
CSCC[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@H](Cc2ccccc2)C(=O)O)CCCCNC1=O	2356683163	JJPVZVOERCOVBN-OXWDOHASSA-N	902.128	3.312	0	1	KGAF	
CO[C@@H](C)[C@@](C)(OC)[C@@H](O)[C@H]1C[C@@H](OC)[C@H](C)[C@]2(O1)O[C@](C)([C@@H]1CC[C@H]([C@@H]3CC[C@H]([C@@H]4O[C@](C)(O)[C@H](C)[C@H](O)[C@@H]4C)O3)O1)[C@H](OC)[C@@H]2C	2356689986	HRLMVMVJBWJIGC-SHOWVZHESA-N	688.896	3.199	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@@](C)([C@H]2CC(=O)OC)[C@@H]2CC[C@]4(C)C(=C2[C@H](OC(C)=O)[C@]13O)[C@H](OC(=O)C(C)(C)O)C(=O)O[C@@H]4c1ccoc1	2356692909	OVGFFHVYDYWTAL-LYTCQCFFSA-N	728.788	3.168	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@@]5(CO3)[C@H](CC[C@@H]3[C@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](C)[C@H](O)[C@H](O)[C@@H]8O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]35C)[C@H]24)O[C@H](C)[C@H](O)[C@H]1OC(C)=O	2356731014	SPFBVQWRJFUDBB-WTXKBKNISA-N	981.183	3.164	0	1	KGAF	
COC[C@@]12C=N[C@H]3[C@H]4[C@H](OC)[C@H]1[C@@]3([C@H](OC)CC2)[C@@H]1C[C@@H]2[C@H](OC(=O)c3ccc(OC)cc3)[C@@H]1[C@@]4(OC(C)=O)C[C@H]2OC	2356753331	OSEQXWIIKWMXMK-WMMORBKYSA-N	597.705	3.349	0	1	KGAF	
C[C@@H](CCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]21C	2356834849	KFELZEWDYHSLIS-BJISLIMQSA-N	795.064	3.448	0	1	KGAF	
CN[C@@H]1CCC[C@H](OC[C@]2(O)C[C@@]34C(=C2C(=O)O)C[C@@H](CC[C@@H]3C)[C@@]42CN(C(=N)NC3CCCCC3)CC[C@@H]2CNCCO)C1	2356865660	WCVQTOLEHSLFSE-SDCIVNLLSA-N	629.887	3.233	0	1	KGAF	
COc1ccc(Br)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C	14947295	NKBSCZIQSOVWKJ-WDJPJFJCSA-N	595.512	3.094	0	1	KGAF	
COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@@H](C)CCC(=O)O)c1OC(=O)OC	26824928	ISAXSOCXNBNMMU-INIZCTEOSA-N	646.558	3.176	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1	27320509	RWANRVIIPZQBLE-YTCPBCGMSA-N	695.912	3.260	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1	28763065	YLZJDTWDUXGNGQ-DJJPBUAYSA-N	667.848	3.332	0	1	KGAF	
COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CNCCN3)=NN[C@@H]2CCc2ccccc2)c(OC)c1	28870863	JUWUBTRCLVHZON-JNGVYSEMSA-N	595.748	3.152	0	1	KGAF	
CC(C)C[C@H](O[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40723554	PYXYCBMAOSXARX-RTWAWAEBSA-N	506.492	3.299	0	1	KGAF	
CCN(CC)CCCNc1nc(NCCCNC(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12	82118818	XCMWGNFYVGBEHL-UHFFFAOYSA-N	535.653	3.294	0	1	KGAF	
CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	82180652	JDVQWCCVFVVBMJ-FGZHOGPDSA-N	500.640	3.290	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CCCCC1	95606542	VGOMXJZWUGBMKL-GTKRZRNESA-N	790.962	3.071	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(-c4ccccc4OC)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95702834	MOOILSLJAKDWQE-GGJMMHKRSA-N	604.747	3.460	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(Cc2ccccc2F)CC1	95796667	INKSFZDGSMIVLV-XMMPIXPASA-N	553.660	3.321	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)CC1CC1	95846701	AVDIPSCKDLNPDL-AXHZCLLHSA-N	501.649	3.049	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H](C(N)=O)C1)[C@H](C)CC	96300146	YHZGEJWBKIOHAE-XAGFQARSSA-N	735.883	3.071	0	1	KGAF	
O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](C(=O)O)(C3)C2)[C@H](C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066685	KRSITBCUJXKYET-HQTLTCMTSA-N	506.569	3.397	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1OC	104249259	OZEAJPGSOGXNDS-VWNXMTODSA-N	531.053	3.211	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	104357427	SCSDQNBFPZPYJO-DNQXCXABSA-N	559.132	3.306	0	1	KGAF	
COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C(=O)[C@H]6CCCO6)CC5)cc4c3)n2)c1	144183000	VYGKCZWTKVCNLF-RUZDIDTESA-N	527.585	3.236	0	1	KGAF	
COc1ccccc1C[C@@H](C)N(C)C(=O)COCCOCC(=O)N(C)[C@H](C)Cc1ccccc1OC	169335650	MWTICBZRTFNCQB-FGZHOGPDSA-N	500.636	3.216	0	1	KGAF	
O=C(NN1CN(Cc2ccccc2)[C@H](Cc2ccccc2)C1=O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1	299806598	BSCWJOKHCNEEAL-AZGAKELHSA-N	500.574	3.119	0	1	KGAF	
C/C=C(\C)C(=O)OC[C@@]1(C)O[C@]23[C@H](OC(C)=O)[C@H]1C[C@H](OC(=O)/C=C/c1ccccc1)[C@]2(COC(C)=O)[C@@H](OC(=O)COC(C)=O)CC[C@]3(C)O	299869857	VMQUIDZZSIFSPK-CCARLWFMSA-N	714.761	3.170	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cccc12	586943560	DGFRVEWMXOYURJ-FQEVSTJZSA-N	558.730	3.181	0	1	KGAF	
CN(Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)S(=O)(=O)c1ccc(F)cc1	587170068	NKOFGKBUYWCDKQ-UHFFFAOYSA-N	561.578	3.446	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(F)c(F)c(F)c(F)c2[nH]1	587231819	VMAOPORRDDFNFM-UHFFFAOYSA-N	685.709	3.319	0	1	KGAF	
CC(C)C[C@]1(c2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285043	JYNAIVMBVRNNAG-JQEKMVKZSA-N	613.059	3.491	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4ccc5c(c4)OCO5)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587315794	OLPUDCSUUYUCOY-AVZIZDPMSA-N	642.613	3.033	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2c(O)c3c(c(O)c21)[C@@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C[C@](O)(C(C)=O)C3	587473393	TWEMYJAFYXNVJI-SRXLTDJCSA-N	673.715	3.356	0	1	KGAF	
C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O	653716354	NPUZJIOVBIDKGO-YZNIXAGQSA-N	516.617	3.361	0	1	KGAF	
CCCOc1cc(OCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1	653728105	QVUCXHDGQWWKCE-UHFFFAOYSA-N	558.661	3.110	0	1	KGAF	
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCN(CC3CC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F	1772590396	HGPHIMWTGQPAKC-UHFFFAOYSA-N	600.030	3.236	0	1	KGAF	
CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3S(=O)(=O)c2ccccc2)[C@H]1O5	1772615644	PZLLKWWFNQQFRF-HGIXPCPFSA-N	546.645	3.363	0	1	KGAF	
CC(=O)O[C@H]1[C@@]2(C)[C@H]3[C@H](C[C@@]1(OC(C)=O)[C@H](OC(C)=O)[C@@H]1[C@H](Oc4ccccc4)[C@H](C)C[C@]1(O)[C@@H]2OC(C)=O)C(=O)C(C)(C)[C@@H]3OC(C)=O	2356329758	LINXZMLYWAEFLT-IDQSCCDTSA-N	686.751	3.115	0	1	KGAF	
O=C1NCN(c2ccccc2)C12CCN([C@@H](c1ccnc3ccccc13)c1nnnn1-c1ccc3c(c1)OCCO3)CC2	72139849	GRDOAMQKRYWYFE-LJAQVGFWSA-N	574.645	3.500	0	3	KGAF	
CC[C@H](C)C[C@@H](NC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(OS(=O)(=O)O)cc1	14960154	RMBCXXFJOKTZFD-VWMXVWASSA-N	531.631	3.144	0	1	KGAF	biogenic
CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	22467215	YWMRAKYSMGJXET-PMERELPUSA-N	636.863	3.274	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1[P@@](=O)(OC)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)NCC(C)C	25999926	CQUPDLMNSMWCST-KSHOZFHNSA-N	694.811	3.047	0	1	KGAF	
Cc1cc(C(=O)Nc2cc(C(=O)NCCC(=N)N)n(CC3CC3)c2)ccc1C(=O)Nc1cc(C(=O)NCCC(=N)N)n(CC2CC2)c1	27893623	UFVCSRXFKYHRND-UHFFFAOYSA-N	642.765	3.034	0	1	KGAF	
CO[C@H]1O[C@@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	28525773	QISQMCZIWCKFBI-OAPVACBUSA-N	619.683	3.328	0	1	KGAF	
O=S(=O)(N[C@H](Cc1ccc([C@H]2CC(O)=NS2(=O)=O)cc1)c1ncc[nH]1)c1cccc(C(F)(F)F)c1	28977371	WHKVCJHBYDWODM-QZTJIDSGSA-N	528.534	3.422	0	1	KGAF	
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCc1ccc2ccccc2n1)NS(C)(=O)=O	29206916	DCQUVLOVMMTUEM-OWHBQTKESA-N	673.836	3.018	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CCCC1CCCCC1	29561473	XYDDYEATSKZMBM-GOTSBHOMSA-N	603.600	3.129	0	1	KGAF	
N[C@H](Cc1cc(I)c(OCCc2ccccc2)c(I)c1)C(=O)O	36011782	ZCGXVDIFRDEDEG-OAHLLOKOSA-N	537.135	3.472	0	1	KGAF	
CNC(=O)c1cscc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12	40380469	ZSGVMFHELQQOIX-UHFFFAOYSA-N	520.619	3.326	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	42966202	CGOXUXJGSUGKBJ-VPGZTGGCSA-N	555.524	3.266	0	1	KGAF	
O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc(Cl)ccc1N1CCS(=O)(=O)CC1	43544063	LJNJSNBOJMCCJQ-XMMPIXPASA-N	523.014	3.120	0	1	KGAF	
Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(NCC5CC5)CCCCC4)CC3)c2)n[nH]c(=O)c1C	45391177	YDLDPHUTWRACHD-UHFFFAOYSA-N	523.653	3.104	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc2ccccc2N)cs1	82071052	DJVJTQZDDLWMDY-HXUWFJFHSA-N	527.672	3.033	0	1	KGAF	
COc1cc2nc(N3CCC(CNC(=O)c4cnccn4)CC3)nc(NCc3ccco3)c2cc1OC	82119348	DWNJGVZXQAVJAT-UHFFFAOYSA-N	503.563	3.289	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82207927	JZOXWMPOEHWEIN-JWQCQUIFSA-N	539.673	3.311	0	1	KGAF	
Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCc4ccc(Cl)cc4)CC3)n3nc(-c4ccco4)nc23)n1	84689386	VZKWWDWVHHXLRU-UHFFFAOYSA-N	548.995	3.420	0	1	KGAF	
CC(=O)Oc1ccc([C@@H]2Oc3cc(OC(C)=O)cc(OC(C)=O)c3[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1	86044222	QUARDPLAMQHBKT-GVAUOCQISA-N	500.456	3.132	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCN(C)C	95542406	HWCYPEFIPSPMQP-KNVKFPPZSA-N	768.034	3.480	0	1	KGAF	
O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1	95582651	CSCBNPVHZXDTDS-NDEPHWFRSA-N	579.632	3.375	0	1	KGAF	in-vitro
CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)[C@H](N)c3ccccc3Cl)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C	96908012	WQWPWNZYQHLOCD-MUUNZHRXSA-N	700.170	3.210	0	1	KGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)[C@H](OC(=O)C(C)C)[C@@]34O[C@@]2(O)[C@]1(C)[C@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]41	103625903	BMOKIURQDMYBJC-YWWGJFFTSA-N	632.703	3.227	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	104370094	AANLTESHKOJMSG-IZZNHLLZSA-N	552.741	3.269	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621365	JDCLRNIXIUNFBA-WDYNHAJCSA-N	605.688	3.484	0	1	KGAF	
C[C@@H]1CC[C@H]2[C@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@H](O[C@@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1	118936958	IDGKMGZVTKHZDA-DZHJMNSBSA-N	559.788	3.479	0	1	KGAF	endogenous,in-man
CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150554851	RDLLXEJCWOIDDT-DBKGEGCXSA-N	908.151	3.229	0	1	KGAF	
NC[C@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](CN)c3ccccc3)s2)s1)c1ccccc1	169698041	ZYXVAVASAOBIJY-PMACEKPBSA-N	550.714	3.317	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)[C@]34OC(=O)O/C=C/[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]3[C@@H](O)C(C)=C(C)[C@H]24)cc1	238748155	UKXQRSOMKIGRCJ-ZLVRRUFZSA-N	525.598	3.001	0	1	KGAF	
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	253639856	VOQJJAIZNUTYMH-NUHCFPMLSA-N	694.951	3.181	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@]34O[C@]2(O)[C@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	254010203	AOUYWWJPLUTFAB-KFBOGKCRSA-N	586.634	3.396	0	1	KGAF	
COC(=O)[C@@]1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)C[C@@H](O)[C@]5(C(=O)OC)CC[C@]43CO)[C@@]2(C)C[C@H](O)[C@@H]1O	255288045	ZXXFQNXMLBUIHM-OYSOPVOPSA-N	562.744	3.389	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](C)CO)OCC	299874641	BSCQOWNKYSOXPD-QIJUGHKUSA-N	512.584	3.233	0	1	KGAF	
O=S(=O)(Nc1ccccc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(F)cc1	587170350	PGXZRIQWNJYWJJ-UHFFFAOYSA-N	516.576	3.191	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)c(Cl)c(Cl)c2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587282256	KUXBTWAVFWGNPU-RLOMWEBKSA-N	686.291	3.412	0	1	KGAF	
Cc1cc(Br)cc2c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c[nH]c12	587285123	GBOWSUNDFFIKFQ-PDOHALIKSA-N	654.466	3.189	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccc(Cl)cc2)(c2ccccn2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286674	SBDNEJRCPIGLTQ-YXVLOYDISA-N	648.064	3.083	0	1	KGAF	
Cc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(C)c1OCc1ccccn1	587303228	STXVQOMZQQVGLI-BZBFVNLWSA-N	657.672	3.228	0	1	KGAF	
CC(C)c1ccc(-c2n[nH]cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309889	RLWKSZGILAGEGR-XPFLTLNHSA-N	630.650	3.151	0	1	KGAF	
CC(C)c1csc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)n1	587315868	BMGWCEIMXCESCJ-CUNUCGBXSA-N	647.702	3.420	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1nc2ccc(Br)cc2[nH]1	961957090	ZDSYOLKTZQGLAX-CCDWMCETSA-N	576.451	3.106	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@]2(C=C(NC)N(C)N=C2Cl)N1C(C)=O	963300397	DSSAGOZIGURFGV-RCXVBCEZSA-N	727.196	3.244	0	1	KGAF	
O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1	1772618017	VOALEHQCPCCOSX-NEWJYFPISA-N	516.575	3.431	0	1	KGAF	
CNc1ncc2c(n1)N(CCCNC(=O)/C=C/CN(C)C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2	1772627867	ODGUJMYPUJPRKK-SOFGYWHQSA-N	552.463	3.413	0	1	KGAF	
CN(C)c1ccc(C(=O)N2CCN(c3cc(O)nc(=O)n3Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1	1857605656	YMBFNIIQUUIOKW-UHFFFAOYSA-N	640.722	3.342	0	1	KGAF	
CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@](O)(CC)C[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1	1911570867	ZCDZQESCUOZOOO-SVGVZATMSA-N	509.695	3.343	0	1	KGAF	
CO[C@H]1[C@H](OC)[C@H](C)O[C@H](O[C@@H]2C[C@H]3CC[C@H](C)[C@H](O)C[C@](C)(C=CC=CBr)OC(=O)C[C@@](O)(C2)O3)[C@@H]1OC	2356378974	DFEWAMGJQBKMLJ-IGSUONFCSA-N	621.562	3.367	0	1	KGAF	
COC(=O)C[C@H]1[C@@]2(COC(C)=O)[C@]34O[C@@]5(C)O[C@@]26C[C@@]1(C)[C@@H](OC(C)=O)[C@@]6(OC(C)=O)[C@H]1OC(=O)C(=C(O)C(C)C)[C@H]([C@](C)([C@H](OC(C)=O)c2ccoc2)[C@H](OC(C)=O)[C@@H]3OC(C)=O)[C@@]14O5	2356460539	ZJODDJRKMLLYCL-HMHMNWQWSA-N	930.906	3.144	0	1	KGAF	
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	2356495405	QTKBDFJFNUTVKR-RUBXTDMUSA-N	634.763	3.367	0	1	KGAF	
C[C@H]1[C@@H]2[C@@H]3CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]23CC[C@]1(C)OC3=O	2356524495	GQIGTWDQVFHWNU-JLDCJQGTSA-N	750.967	3.052	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C[C@@]34O[C@@]5(C)O[C@]67[C@@H]8[C@](C(=O)C(C)C)(C(=O)O[C@@H]6[C@]3(O)[C@@H]2O)c2occc2[C@H](OC(=O)C(C)C)[C@@]8(C)CC[C@@]7(O5)[C@]14C	2356606365	MVYRDFZAQWSHBM-IZKBXOAXSA-N	698.762	3.020	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)CC)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356734770	SXSYPGPJIROFOD-OJCLKZKZSA-N	631.818	3.370	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]74)[C@@H](O)C[C@@]65C)C3(C)C)[C@@H]2O)O[C@H](CO)[C@H](O)[C@H]1O	2356768623	PNPVMENEJDLJTJ-YFHIRSIBSA-N	807.031	3.375	0	1	KGAF	
CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4cccc5c4CCN[C@@H]5N)=C3C2)c1	2356849543	PLFFFBPLVYIXAP-SVGJTRDOSA-N	574.722	3.416	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](C)C[C@]2(O)C(=O)[C@@]3(C)OC[C@]4([C@@H]3[C@H]3[C@@H](C[C@H]4OC(C)=O)C3(C)C)[C@H](OC(=O)c3ccccc3)[C@@H]12	2356867515	WSLFSVKKVVFSHV-DKEUENKUSA-N	554.636	3.113	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2cccc3ccccc23)OCc2cn(nn2)CCCC1=O	61945771	SUQKGVARFDJMIR-RNHFSVANSA-N	509.607	3.087	0	3	KGAF	
Cc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c(=O)n(-c2ccccc2)n1C	201439772	VGWHRNFOAAFMHM-HNNXBMFYSA-N	539.477	3.348	0	3	KGAF	
COc1ccccc1N1CCN(CCCCCCn2nc(N3CCN(C(=O)c4ccco4)CC3)ccc2=O)CC1	26264387	QRJXKNKTDPVDIM-UHFFFAOYSA-N	548.688	3.190	0	1	KGAF	
CCCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)[C@H](SC(=O)COC)C(C)C)CCCC1	26841830	OTSBCVQZLKRWEV-JTHBVZDNSA-N	536.691	3.123	0	1	KGAF	
CCC[C@@H]1OC(=O)CCCCCCCCCCCCCC/C=C/C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC1=O	26951392	CCPSYWYRGCOAMY-PBQBXFCOSA-N	543.742	3.040	0	1	KGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2COC(=O)Cc1cc(OC)c(OC)c(OC)c1	27204611	YJUDFFMELDTHAW-YTTGMZPUSA-N	586.597	3.391	0	1	KGAF	
NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1ccc(O)cc1	28900586	DVGNGZJSXKZCDY-YYUHSDSJSA-N	535.604	3.308	0	1	KGAF	
O[C@@](CN1CCN(Cc2ccc(F)cc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F	40812328	OKJILZIVYOEPGV-QFIPXVFZSA-N	510.358	3.164	0	1	KGAF	
Cc1ccc(C)c(Cn2c(C)c(CCNc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)c1	49771804	XCQRPHXDNAPWQP-KCIBBDPESA-N	595.704	3.307	0	1	KGAF	
O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2OCO[C@H]2C(=O)Nc2ccccc2-c2ccccc2)C(=O)O)cc1)c1ccccn1	58580967	WLZALXYANHGXRL-UPRLRBBYSA-N	580.597	3.493	0	1	KGAF	
CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCC1CCCC1)CC3	82196478	JUCCVBKXUDTBLW-HXUWFJFHSA-N	511.667	3.388	0	1	KGAF	
CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O	84757583	HCNOKOYJNBADCL-HQQKMCBUSA-N	530.658	3.119	0	1	KGAF	
CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OP(=O)(O)O)nc3)c(F)c([C@H]3CCCO3)c2[nH]1	95566061	COTQDURISRILOR-CQSZACIVSA-N	508.447	3.496	0	1	KGAF	
CCN[C@H](CN[C@H](CN[C@@H](Cc1ccccc1)CN1CCC[C@H]1CN[C@@H](CN[C@H](CN)CCSC)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1	95606948	GYMQTZPAIYUFAC-QRLIXRFXSA-N	764.138	3.494	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O	95611403	RWGRPWCYRDDWCZ-IVDQXPDGSA-N	808.037	3.467	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1cncnc1	95701098	CGOCMQHCURDBDJ-ZYLNGJIFSA-N	500.665	3.335	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95717171	SVYILJWPMMKFJF-RPPIVITFSA-N	533.585	3.256	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)CC1CCCCC1	95823127	AZOGVJPARJJFPC-NDDXJGTKSA-N	558.764	3.009	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C	95864660	HLIQDYQETVADJC-JXQFQVJHSA-N	512.607	3.310	0	1	KGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCC(F)(F)F)O[C@@H]2CO3)c1	95893179	RKECGHSSKXUWCJ-CZTZKLFOSA-N	535.519	3.397	0	1	KGAF	
CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1	95898899	ZQAIRSWGSLNDJM-HOIFWPIMSA-N	553.530	3.337	0	1	KGAF	
CC(C)C[C@H](NC(=O)c1ccc2c(c1)nc(Nc1ccc(I)cc1)n2CCCO)C(N)=O	105222730	COEKTFYHSHMAQS-IBGZPJMESA-N	549.413	3.397	0	1	KGAF	
Nc1nccn2c([C@H]3CC[C@H]4C[C@H](O)C(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	149136345	OJEKVHYUYBLOHH-WDSOQIARSA-N	551.529	3.484	0	1	KGAF	
COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(CS(=O)(=O)C(C)(C)C)n1	164199877	YMYBMVGXHHLDLG-VXKWHMMOSA-N	638.790	3.438	0	1	KGAF	
N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	169321185	CGBQRXRCNKJLDW-NSGJQZOKSA-N	609.683	3.340	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c3ccccc3)c3ccco3)C(C)=C1C2(C)C	169372664	SWUCRNBGSNTVJV-YYXVVQPZSA-N	843.879	3.329	0	1	KGAF	
C[C@@H]1O[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@@]6(O)[C@@H]5CC[C@@H]4C3)O[C@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1	169637783	WDJUZGPOPHTGOT-IQYHJFGVSA-N	764.950	3.247	0	1	KGAF	
c1ccc2nc(CCc3nc4c(N5CCOCC5)ccnn4c3-c3ccc(-c4nn[nH]n4)nc3)ccc2c1	223040557	WVQKXUXFABBSMW-UHFFFAOYSA-N	504.558	3.141	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)C=CC[C@@H]([C@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	253686184	JPFBIYKPFUSXBE-YEMUNLERSA-N	592.689	3.133	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@H]6OC[C@H](O)[C@@H](O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1	255264495	SHGCFQDGGXDIFG-OHRXGEIUSA-N	736.940	3.133	0	1	KGAF	
CC(C)C[C@H](CN1CC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccncc2)C1)NC(=O)OCc1ccccc1	299847223	YCGCXDDZHQMZQY-ZONZVBGPSA-N	581.714	3.433	0	1	KGAF	
CC1=C(c2ccc3nc(C[C@H](CCCNC(=N)NS(=O)(=O)c4ccc(C)cc4)NC(=O)OC(C)(C)C)[nH]c3c2)NNC(=O)C1	586933894	YUPSEKYMEYHWAW-NRFANRHFSA-N	624.768	3.346	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc5nc(O)[nH]c5cc4[nH]3)c2)cc1	586953957	UORFSFBXASFRFG-CMDGGOBGSA-N	589.634	3.443	0	1	KGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(I)cnc(Cl)c4[nH]3)c2c1)N1CCOCC1	586958924	JEJQUCYFNABSBY-UHFFFAOYSA-N	571.784	3.158	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cccc(Br)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128079	ISRRTKQMDGUDGP-DZUOILHNSA-N	916.709	3.468	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(F)c(C)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129102	SHZPTICGNWEICU-KRCBVYEFSA-N	869.830	3.153	0	1	KGAF	
CC1=C(c2ccc3nc([C@H](N)Cc4cc(I)c(O)c(I)c4)[nH]c3c2)NNC(=O)C1	587181362	YUTDLOYCVQJODO-CQSZACIVSA-N	615.213	3.476	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccn2-c2ccccc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283632	DJROBCFAQMQUSZ-JQEKMVKZSA-N	622.026	3.081	0	1	KGAF	
Cc1ccc(Oc2c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(C(F)(F)F)nn2C)cc1	587287649	AAVSIKMEZRAKDX-KHKJSXNXSA-N	700.619	3.490	0	1	KGAF	
COC(=O)c1cccc(-c2ccccc2[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587304998	CLQLTIOIVUZPKV-VXUDEVRBSA-N	670.667	3.265	0	1	KGAF	
CCOc1cc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc(Br)c1OCC(N)=O	962976326	ZNRDHTZBJFSMLJ-SCLBCKFNSA-N	519.726	3.332	0	1	KGAF	
COC(=O)[C@@H]1Sc2cc(=O)n(-c3ccc(OC)cc3)nc2[C@@]12c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N	963147388	ZEPKFGSVYJNZSG-NYDCQLBNSA-N	614.680	3.430	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3([C@@H]4N[C@H](C(=O)O)Cc5ccc(O)c(C)c54)[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	963529347	XDXFWXNFNUOHSR-CJZCFEDXSA-N	725.876	3.445	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=O)[C@H](OC)[C@H](O[C@@H]2C[C@@H]3C[C@H](OC(=O)CCC)[C@]4(O)C(=O)O[C@@H](C[C@H](O)[C@@H]5C[C@H](C)[C@H](C/C=C\C=C\[C@H](C)C[C@H](C2)O3)O5)[C@H]4O)O[C@@H]1C	1772584390	KIWWVCGNBUPTFW-CLEZGRBUSA-N	794.932	3.166	0	1	KGAF	
CCO[P@@]1(=O)NC(C2=C(O)[C@@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(NS(N)(=O)=O)cc21	1772610684	QNJWSPUPSGCNMC-HSVJZKSBSA-N	541.611	3.295	0	1	KGAF	
CN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)C1COC1	1772656952	MEMFNTKGVNAQAO-UHFFFAOYSA-N	615.041	3.422	0	1	KGAF	
O=c1n(-c2ccc(C(F)(F)[C@](O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cnn1C1CCC(F)(F)CC1	1857647112	KTIQNFCLKUOYBE-QFIPXVFZSA-N	554.455	3.124	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1	1911571938	HVMTTWLIWUUXQM-BJKOFHAPSA-N	557.635	3.366	0	1	KGAF	
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]3OC([C@@H](O)C(C)(C)O)=C[C@H](C)[C@H]3[C@@]12C	2356336282	KTGOQQJJZLHPBH-GLUVGKOKSA-N	662.861	3.452	0	1	KGAF	
COC(=O)c1ccc(O)c([C@@H]2C3=C(O[C@@H]2C(C)(C)O)[C@@H](C(=O)CCc2ccccc2)[C@@H](O)C=C3OC)c1	2356337756	BUYHVQYKLADDJT-DQHZSEARSA-N	508.567	3.409	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCc1nc(-c3ccccc3)no1)[C@@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356387699	DWIYWTFWWLMUGE-BPBZHHCDSA-N	564.646	3.380	0	1	KGAF	
COc1ccc([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)cc1	2356465617	ATMFHNWRJMSKJS-PBWWRKFESA-N	629.728	3.384	0	1	KGAF	
CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O)[C@@H](O[C@H](C)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O[C@@H]3O[C@H](C)[C@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2OC(=O)[C@H](C)CC)O[C@H]2[C@H](C)O[C@@H](O1)[C@@H](O)[C@H]2O	2356515486	QIBUFPKMNKEPMF-PUTPIXRZSA-N	993.191	3.214	0	1	KGAF	
C[C@H](C[C@@H]1NC(=O)[C@@H]2C[C@]3([C@]45C[C@@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@@H]4Nc4ccccc45)c4ccccc4N[C@H]3N2C1=O)C(F)(F)F	2356663612	OKYNNBXIOLOLKU-SNLOCRMXSA-N	684.719	3.395	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@H]([C@]34CCCC[C@@H]3C=Cc3ccccc34)C=C[C@@]21C(=O)O	2356755575	XMODPHXXJFAQBB-SAAIXECOSA-N	819.864	3.218	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCSC)NC1=O)C(=O)O	2356862009	UVYPXLQJIYVPPA-RCYTZTELSA-N	900.178	3.212	0	1	KGAF	
CC(C)(C)[C@@H](O)CN1C(=O)N(C[C@H](O)C(C)(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1	14908072	HKNHBWLAUQVXRL-WEHOJLIUSA-N	526.718	3.482	0	1	KGAF	
CCOCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1	15942183	GMTAZIDCGCRSHZ-CJRRKNKMSA-N	525.646	3.050	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCc1ccccc1	26178892	DBBCFZVPXKTOEJ-NLDZOOGBSA-N	527.665	3.357	0	1	KGAF	
COC(=O)[C@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2[C@H](OC(C)=O)[C@H]1COC(C)=O)OCO3	26501206	JRUHMBRISVCTBB-YCXHYSRHSA-N	530.526	3.159	0	1	KGAF	
O=C(NCc1ccccc1)NOCCOc1ccc2[nH]c(C(=O)NC[C@@H](NC(=O)OCc3ccccc3)C(=O)O)cc2c1	28362184	MNUGFFQELFMLGS-AREMUKBSSA-N	589.605	3.087	0	1	KGAF	
CN([C@@H]1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1)S(C)(=O)=O	28527392	SKFDJABSNXEKAA-AFEGNUHBSA-N	664.272	3.179	0	1	KGAF	
CCCC[C@@H](NC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(=O)OC)C(=O)OC	42963888	JWDGARVHDCCLBS-PKTZIBPZSA-N	607.616	3.402	0	1	KGAF	
CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)CS(C)(=O)=O)c1)C(=O)NC1CC1	49767403	PVBIGOVSQJCVBF-WYZLOVFHSA-N	716.804	3.116	0	1	KGAF	
Cn1cc([S@](C)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	53281609	CHULDGFSKLYERR-DIPNUNPCSA-N	537.045	3.300	0	1	KGAF	
O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CCN(c4nc(N5CCOCC5)nc(N5CCOCC5)n4)CC3)c(F)cc2c1=O	72131682	DKAJWLIPXUDMKM-UHFFFAOYSA-N	716.668	3.230	0	1	KGAF	
O=C(Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1)CC3)NCc1ccccc1	82196466	IUYZUIOZLHDZDJ-UHFFFAOYSA-N	507.550	3.500	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCC(=O)n1[nH]c(COc2cc(Cl)cc(Cl)c2)cc1=O	95553663	ZWMPSPHOEVSYSR-JCGRVDTESA-N	732.684	3.001	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)NC(=O)c3cccnc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	95601401	AMSZHQOOWMBAFE-LVEBQJTPSA-N	577.615	3.116	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@](C)(Cc1ccccc1)NC(=O)OC(C)(C)C	95614374	ASEFDWGOBWNUTF-QCTRIVDQSA-N	826.045	3.482	0	1	KGAF	
CCCCN1C(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(OC)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]1C	95615322	OFOHDOZKARJNIZ-GRCQCCPSSA-N	826.992	3.359	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95665253	LTEPUHWZIDBPFX-XLNZFTOWSA-N	544.699	3.296	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C	95688659	UCVSNTHCJARTNZ-GOHWNWGWSA-N	573.691	3.366	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1	95701532	DQXOTYCHMPVTOU-IOKPGSKQSA-N	569.680	3.307	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cc(F)ccc1F)CC31CCN(C(=O)CN(C)C)CC1	95867861	GQQZXCYXCIWXIH-DEOSSOPVSA-N	512.601	3.426	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1	95899298	OHODHYUDYLBOHG-SFUHPXFESA-N	500.617	3.321	0	1	KGAF	
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CCc1ccccc1)CCS(=O)(=O)c1ccccc1	98208716	IHIAYQGDASIWGA-RSXGOPAZSA-N	529.703	3.425	0	1	KGAF	in-vitro
CCOC(=O)c1cnn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)cc(N(C)S(C)(=O)=O)c2)c1	98209675	MTFQLBNDNYIGHD-OJXBSAKDSA-N	679.771	3.488	0	1	KGAF	in-vitro
CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	104542910	VWUDGEHUBYHSEX-DQEYMECFSA-N	541.645	3.075	0	1	KGAF	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCCC(=O)NO	141836210	VMRNXEDCARCBQC-UHFFFAOYSA-N	507.950	3.133	0	1	KGAF	
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)C[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	169373326	IYHBTOLHYLMVJH-NDPXKPQSSA-N	715.922	3.036	0	1	KGAF	
O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nc(=O)o[nH]2)cc1	201536162	YBHMTFZXRDJTMT-SYZXBLONSA-N	556.970	3.038	0	1	KGAF	
CCCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl	215349712	NVNDDROVCDOOGB-HKUYNNGSSA-N	522.986	3.019	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=C[C@H](O)[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O	255191367	AAFWYAODWHKZTF-YWNCIGJHSA-N	794.932	3.004	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C3CCCC3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	255212188	GKJQBFZXGVSLLG-UJGSAUHESA-N	758.003	3.451	0	1	KGAF	
O=C(O)c1ccccc1[C@@]1(c2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283350	AZNVNIIHJCTZIK-RRCJXQQSSA-N	677.058	3.191	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Cn4nc(C(F)F)cc4C(F)F)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289505	NRAKUOVSNGRFCA-DECRSHLHSA-N	692.571	3.350	0	1	KGAF	
CCOC(=O)c1c(O)nc2cccc3c2c1-c1ccccc1[C@@]31Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587304815	VERLSKHOGMDARC-ICNYXKCZSA-N	735.698	3.251	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(OC)c1OCc1ccccc1	587306038	HHWJICZGYJHEJC-COBYIGCBSA-N	688.682	3.233	0	1	KGAF	
COc1ccccc1[C@]1(C[C@@H]2CCCC[C@H]2C(=O)O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308544	RVVIWEMMYINHLH-AUBUKVIUSA-N	692.714	3.081	0	1	KGAF	
O=C(O)c1ccccc1-c1ccccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318805	LUHGEFJXOVGGRQ-YRLAVLCWSA-N	642.613	3.002	0	1	KGAF	
CC(=S)NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCCCCCC(=O)NCCCC[C@@H](C(N)=O)NC1=O	1772623302	JGIQVHMRDLZZJN-DTXPUJKBSA-N	666.889	3.070	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@@H]3CO[C@@H]4O[C@H]2C[C@H]34)cc1	1857596161	NEABZPBSTVJYAP-GPLHRCQASA-N	588.723	3.190	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)OC1=O	2356334915	PEMAMRSZAFPWDB-MXNPBTMYSA-N	587.758	3.269	0	1	KGAF	
CCC(=O)O[C@@H]1[C@]23O[C@@]4(C)O[C@@]2(CC[C@](C)([C@H](OC(C)=O)c2ccoc2)[C@@H]3CC(=O)OC)[C@]23COC(=O)C[C@@H]2[C@@]2(C)C[C@@]3(O4)[C@@]1(OC(C)=O)[C@H]2OC(C)=O	2356396016	YNMOOJGNNVRHEA-HAOCFFDHSA-N	758.770	3.372	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	2356401165	VGJNYMPUKYEGNE-LEFBFSETSA-N	956.328	3.341	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(=O)cc1[C@H](NC(C)=O)CC2	2356414652	MPTGKFCKBVZPBD-UFKXBGGNSA-N	603.672	3.476	0	1	KGAF	
CNC[C@]1(C(=O)O)O[C@H](Oc2cc3c4c(c2)-c2cc(O)ccc2Cc2cccc(c2)C[C@@H](O3)[C@@H]2c3ccc(OC)c(OC)c3O[C@@H]42)[C@H](O)[C@@H](O)[C@@H]1O	2356495830	HBPCYXNLMBUAIF-DYHHBENKSA-N	713.736	3.062	0	1	KGAF	
CCCCC[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)c1ccccc1	2356561494	FTJJUOYUUFABMY-WIWAVUTJSA-N	554.596	3.358	0	1	KGAF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H](C)[C@@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@]4(C)CC[C@@]3(C)[C@H]1[C@H]2C	2356670834	DVEBUDVLCZREQW-AUDSINBQSA-N	752.983	3.108	0	1	KGAF	
C[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@H]4[C@@H]5C[C@H]6O[C@]7(CC[C@@H](C)CO7)[C@H](C)[C@@H]6[C@]5(C)CC[C@@]43C)C2)O[C@@H](CO)[C@@H]1O	2356670835	DVEBUDVLCZREQW-CWTQFJEFSA-N	752.983	3.108	0	1	KGAF	
CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@@H]5CC(=O)N[C@@H]5C5(c6cnc[nH]6)CCNCC5)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]21C	2356699740	ICHWNNSJWFQLAF-QDZAHLLBSA-N	911.191	3.414	0	1	KGAF	
COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1	2356735722	HCAACQQXSMJKAH-RRSVKHIQSA-N	728.659	3.213	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C)C(=O)N2	777506	NIXKVWLXFXGEHH-YKGWIAGDSA-N	586.689	3.136	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N[C@@H](C(=O)O)c4ccccc4)cc3)cc2n(CCC)c1=O	13678892	SUDRCIBHRPDJGC-XMMPIXPASA-N	518.570	3.299	0	1	KGAF	
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c1ccccc1	15826671	IHIAYQGDASIWGA-AHWVRZQESA-N	529.703	3.425	0	1	KGAF	in-vitro
COc1ccc(CN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCCCN4CCN(C)CC4)cc32)cc1	22467227	QEVQQZIDXYKIHW-HKBQPEDESA-N	605.780	3.316	0	1	KGAF	
Cc1ccsc1-c1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)n(C)c1	27305035	FUNZKFCUGFMWDN-UHFFFAOYSA-N	577.711	3.306	0	1	KGAF	
COc1ccsc1-c1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)n(C)c1	27308093	AZSPMZBYCJATQK-UHFFFAOYSA-N	593.710	3.006	0	1	KGAF	
CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@H]2c2ccc3c(c2)OCO3)CC1	27563285	RZKNQTFDVDQOIV-GDLZYMKVSA-N	588.705	3.239	0	1	KGAF	
Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O	34251583	NTFHSUUFBUDKFC-SFHVURJKSA-N	504.370	3.100	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCc2ccccc2/C=C/CCNC1=O	38149667	VYVBZYJZUNXCLJ-PMHIJCFRSA-N	548.728	3.485	0	1	KGAF	
COc1c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(COC(=O)c3ccccc3)cc2)C2CC2)ccnc1C	73198462	NFULMSSBRNLDMU-AREMUKBSSA-N	528.609	3.252	0	1	KGAF	
CC(=O)O[C@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]1[C@@H]2OC(C)=O	85487096	OGIAPYMKNMJXRA-BDJVNKNJSA-N	714.761	3.157	0	1	KGAF	biogenic,in-vitro
CC1(C)C[C@@H]2C3=CC[C@H]4[C@]5(C)CC[C@H](O[C@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C(=O)O)C[C@@H]1O	85939779	JAJHTUPNVRLALX-JZDCGHERSA-N	650.850	3.001	0	1	KGAF	in-man
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)COc2ccc(C(=O)O)cc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1	95536898	YDUCAOCKDMXEPY-SZHYKVQFSA-N	829.996	3.368	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Cn1nc(O)c2ccccc2c1=O)[C@@H](C)OCc1ccccc1)C(C)C	95606997	MSVCDURWFSLHBU-XGBZBDDZSA-N	768.912	3.180	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)Cc1ccccc1	95849863	YGKVWZPJRGNWDI-UZINWLIJSA-N	509.647	3.404	0	1	KGAF	
CO[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO	95898987	NYUANTAUILYKHE-CSODHUTKSA-N	503.562	3.456	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2	104341759	CNBPZJYPTHPAOO-LFGPKHSOSA-N	566.699	3.134	0	1	KGAF	
COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1	104764135	NAPLNGNPLSAFBD-IATJNAAHSA-N	573.646	3.408	0	1	KGAF	
COCCOCCOCC(=O)NCCCCNc1nc(NCc2cccs2)c2cc(OC)c(OC)cc2n1	105116976	TYRLGJZNXGPTTG-UHFFFAOYSA-N	547.678	3.309	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)CN1CCN(C)CC1	137848057	BVCQMVAUBMWNAI-UHFFFAOYSA-N	586.466	3.142	0	1	KGAF	
CC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C(F)(F)F	147702533	LWXOLPDIDYBJQJ-SFHVURJKSA-N	511.526	3.161	0	1	KGAF	
CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(O)C(=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	169364322	MBPOQWRCOVCSFD-JNLNYICASA-N	752.851	3.483	0	1	KGAF	
C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1	197290872	QMYRWKWZINECMT-GURQVHMVSA-N	641.547	3.320	0	1	KGAF	
COc1cc(OCCO)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1	204146075	BAZVFUXBEXJILA-UHFFFAOYSA-N	537.642	3.466	0	1	KGAF	
COc1cc(C[C@@H](CO)[C@H](CO)Cc2cc(OC)c3c(c2)[C@H](CO)[C@@H](c2ccc(O)c(OC)c2)O3)ccc1O	238767085	CKOFQKTUQVIIGD-ZHYKFZFCSA-N	540.609	3.335	0	1	KGAF	
CC[C@H]1C[C@@H](C)[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O	255222629	KHMFVGCYAPJHTA-QGWQBULVSA-N	829.082	3.146	0	1	KGAF	
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	255233756	MGUZJVLFKRISAO-OEPOVERLSA-N	739.000	3.060	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](C)[C@H](OC(C)=O)[C@@]2(O)[C@@H](OC(C)=O)[C@]2(C)[C@H]3CC(C)(C)C(=O)[C@@]3(OC(C)=O)C[C@]12C	255264605	SJGCQOVOMXNEOA-KSJOZTRISA-N	656.725	3.351	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C3CCC3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	255275300	WERKQOIVVJQNCA-JGYBNLFOSA-N	743.976	3.061	0	1	KGAF	
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@]231	257489651	NAIODHJWOHMDJX-ASIJJDQZSA-N	507.627	3.061	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)COc4cccc5ccccc45)C3)nc(NC[C@H](C)O)c2cc1OC	299885219	VBZMSOSZMINGMT-AZUAARDMSA-N	531.613	3.367	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(N)ncc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586910609	IULIYKZBUVGION-FGGODPIQSA-N	584.758	3.445	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c(S)nc(S)nc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586910723	PQMLQONPIXQGHF-YHZGSDNVSA-N	602.779	3.328	0	1	KGAF	
N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]2)cn3C2CC2)C1	587172618	JVYTXIDNVZMSFN-OAQYLSRUSA-N	587.700	3.087	0	1	KGAF	
Cc1cc(Cl)cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1Cl	587284176	JXLVCIKDQAIFIY-YCQIHQSJSA-N	605.423	3.252	0	1	KGAF	
CCOC(=O)c1nocc1[C@@]1(c2ccc3ccccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587304403	QBUGVFVRHKAMFT-JVZCKQRYSA-N	711.676	3.158	0	1	KGAF	
CCOC(=O)c1ccc(-c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)cc1	587314828	IZLXJTIWOVBCGV-YRLAVLCWSA-N	660.628	3.074	0	1	KGAF	
COC(=O)[C@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587517667	RUDJLELPDKVIHH-HLADLETHSA-N	547.608	3.387	0	1	KGAF	
CN1CCN(CC(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1	653782759	RWIBTNFIXKBTEN-JOCHJYFZSA-N	526.645	3.279	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C2(C(=O)NC3[C@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)CCCC2)cc1Cl	653784785	DQDTZQDKCZNBKZ-ZPPYBUHOSA-N	508.084	3.378	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(C)CC(=O)Nc1ccccc1Cl	961783375	IIVGHGNFLVJEMA-JCGRVDTESA-N	563.054	3.276	0	1	KGAF	
CN(C)c1ccc([C@@H]2CC(=O)C[C@]3(N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)[C@H]2n2cncn2)cc1	962970308	RSZALSZLELGVHG-JJVTXGHKSA-N	515.948	3.458	0	1	KGAF	
Nc1ccccc1NC(=O)c1ccc(CNC(=O)CN2C(=O)C3(OCCO3)c3cc(Br)ccc32)cc1	1772588139	SNWLDNNOFGTGME-UHFFFAOYSA-N	551.397	3.146	0	1	KGAF	
CCCCS(=O)(=O)N1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@H](N(C)C(=O)/C=C/c2ccoc2)CC[C@@]3(O)[C@H]1C5	1772612075	KRELBKNKKUYLQW-OKDLIUTPSA-N	556.681	3.113	0	1	KGAF	
CN1CCC[C@H](CNC(=O)c2nn(C)cc2NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)C1	1857566548	JYEAFVZITKJCMW-LJQANCHMSA-N	502.623	3.023	0	1	KGAF	
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)NCC)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C	1857652603	CPIIOFSEBMATGY-HCEBYNMYSA-N	834.057	3.082	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O	1857742316	LWBFDADHSVYUPS-SGACTRTMSA-N	738.956	3.242	0	1	KGAF	
Nc1ccc(S(=O)(=O)N2C(=O)[C@@H](c3ccccc3)N(S(=O)(=O)c3ccc(N)cc3)C(=O)[C@H]2c2ccccc2)cc1	1857760278	QUOALYCSYFNATG-CLJLJLNGSA-N	576.656	3.082	0	1	KGAF	
CC[C@H](C)CCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1	2356387585	ZVCHVUGBSCBZKK-CSCHJCJJSA-N	730.900	3.083	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)CO[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O[C@@H]4CC[C@]5(C)[C@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)O[C@@H](C)[C@H]2O)[C@@H]1OC(C)=O	2356622815	MXZNPJAAHPKAFU-UABBZSDWSA-N	967.156	3.126	0	1	KGAF	
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COc1ccc(C[C@H]2NC(=O)C=CC[C@@H]([C@@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1	253686175	JPFBIYKPFUSXBE-XXYCOEHVSA-N	592.689	3.133	0	1	KGAF	
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C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cnc(Cl)[nH]c-7n6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906025	BQTRLDGHJJCFPM-BLMMGEGLSA-N	573.090	3.355	0	1	KGAF	
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C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1	587840646	MDQCTCGOUKLMHG-BLVKFPJESA-N	505.431	3.112	0	1	KGAF	
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CCCCc1ccc(CN(C)S(C)(=O)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	1887275	GAOZGMHPQQMRHE-UHFFFAOYSA-N	506.632	3.478	0	1	KGAF	
COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)c3n2)cc1OC	14210154	FKPJPMYUTJJKPR-UHFFFAOYSA-N	535.992	3.067	0	1	KGAF	
CC[C@H](C)[C@H](O)C(=O)N[C@@H](CCCF)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCF)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C	26504226	YCZKRRJMDAHFDI-GMHXWLSASA-N	703.872	3.325	0	1	KGAF	
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NC(=O)c1ncn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)Oc3cccc4ccccc34)[C@@H](O)[C@H]2O)n1	49780802	STVSQNFIYPRTQB-BZWWPSRFSA-N	687.646	3.297	0	1	KGAF	
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CCOc1ccccc1CNC(=O)Cc1cccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1	64564858	XGNQEJUXRNBYCQ-HRFSGMKKSA-N	555.697	3.276	0	1	KGAF	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl	66104418	CTJIZFFMITUMOP-SNXNUMJZSA-N	557.024	3.232	0	1	KGAF	
Cc1ccccc1-c1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)N2CCNCC2)co1	82072506	PHKAEQNXSSTQFY-XMMPIXPASA-N	533.629	3.277	0	1	KGAF	
CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	82180658	JDVQWCCVFVVBMJ-VXKWHMMOSA-N	500.640	3.290	0	1	KGAF	
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	86026668	VKJLHZZPVLQJKG-RTCUUTKRSA-N	506.724	3.026	0	1	KGAF	in-man
CS(=O)(=O)c1ccccc1C(=O)NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1	95564113	JMGBVGDZPLNFAE-OAHLLOKOSA-N	501.432	3.031	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95782972	QPGMDEPNDHHUAC-ZASNTINBSA-N	691.873	3.337	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95832771	LONDANACKWROGN-BOSRLCDASA-N	615.774	3.266	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95847638	PQISFPUWRZWONM-NOMHHCBYSA-N	587.720	3.028	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95861051	ISYFMJXYMJMUKD-SRGWNRLKSA-N	550.077	3.229	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@@H]3[C@@H](CO)O2)cc1	95900192	SQCXDLWHKVIWRB-IXMDGTTKSA-N	556.612	3.336	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104607336	QTCDYIFNJWIPOH-STXQHDJLSA-N	534.609	3.362	0	1	KGAF	
CC1=CC2=C[C@@]3(O)[C@@H]4C[C@]5(O)C=C6C=CC(=O)OC(C)(C)[C@@H]6CC[C@H]5[C@]4(C)C[C@@H]4O[C@@]43[C@H](C)[C@@H]2OC1=O	149538609	RPWSLVSSXLPIGH-REMUIGNESA-N	508.611	3.308	0	1	KGAF	
NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCN(C(=O)NCCc2ccccc2)CC1)C(=O)NCCCc1ccc2ccccc2c1	150592661	LJSJAGQZTSOEQD-AARKOHAPSA-N	856.914	3.163	0	1	KGAF	
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCC/C=C\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1	169291965	FENJNYGTDNNDLH-BVUPFAQJSA-N	750.938	3.169	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@](C)(Cc1ccccc1)NC(=O)OC(C)(C)C	169713264	ASEFDWGOBWNUTF-MPFFUZBNSA-N	826.045	3.482	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)O	169721378	HFNYGDLEULFDOF-ODSIYCRDSA-N	832.008	3.405	0	1	KGAF	
C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	254016557	LTIGQXAZCWNCKZ-GPUOULLFSA-N	510.606	3.410	0	1	KGAF	
CO[C@]12O[C@H]3C[C@@]4(C)C(=C[C@H]3O[C@@H](O[C@H](C)[C@@H]1O)[C@@H]2O)CC[C@H]1[C@H]4CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O	254134259	MPNWICWZBYJUOX-LMXYOKEZSA-N	558.668	3.004	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	299880298	MASQXLKRBFRSHY-ZONZVBGPSA-N	539.673	3.055	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c(OC)c1OC	299883797	SAATWQAFLLBOIN-OUCSERLOSA-N	540.657	3.435	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)C[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O	473136940	VLDOGFDAFSEYTM-YFNVFCEMSA-N	710.729	3.114	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(I)cnc(Cl)c4[nH]3)cccc12	586937228	RWZHLCSBOFZHMK-AWEZNQCLSA-N	598.854	3.330	0	1	KGAF	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1	586951698	VJKVXWPMQTYACJ-UHFFFAOYSA-N	539.687	3.366	0	1	KGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(Br)c(F)c4[nH]3)c2c1)N1CCOCC1	586957731	DRVYGPOHBDOJND-UHFFFAOYSA-N	507.341	3.406	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2cc(Cl)ccc2O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285348	KTHZVDRBJAKTKM-QVOCDDILSA-N	649.048	3.199	0	1	KGAF	
C[C@@]1(c2cc3cc(Br)ccc3o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288082	YVZNIKVYXDPIFZ-AWPCJQOBSA-N	655.450	3.320	0	1	KGAF	
Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291319	ZBUSCFRKHBQWCZ-ASLOLEGPSA-N	700.619	3.490	0	1	KGAF	
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCCOc1ccccc1	587307501	JVUBVFGJYPARHW-QPBKTWBUSA-N	688.682	3.104	0	1	KGAF	
Cc1nc(Nc2ccc(Cl)cn2)sc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587315970	CDPOPOPANYZCLW-MVZNYVETSA-N	684.123	3.368	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccccc2-c2ccsc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587317423	BNWUBCAKVVHFLU-RHDLFITASA-N	604.633	3.366	0	1	KGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587613246	NJRMPSVQEQPDCI-BPXKWBHBSA-N	521.956	3.140	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC	587756043	CRQMJTWAUNSFEZ-JCQPUDPBSA-N	517.355	3.231	0	1	KGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	587870253	ZJRRZMMKFQLYCK-UHFFFAOYSA-N	527.550	3.239	0	1	KGAF	
COC(=O)c1cc(OC)n(-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)c1OC	587944534	BOMIULZDEIKXAM-UHFFFAOYSA-N	590.572	3.455	0	1	KGAF	
CCCCCC[C@@H]1C(=O)N(CCc2cnc[nH]2)C=C[C@]12c1ccccc1C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)N2C(C)=O	961781809	GXPMNCZJIRGDAV-XCKVCADESA-N	640.785	3.482	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12c1ccccc1N(C)S(=O)(=O)c1cc(Cl)ccc12	961952299	PVAWFRNJXQJRCP-BVRIVJPRSA-N	659.164	3.462	0	1	KGAF	
COc1cc2c(c(OC)c1OC)C1=CCC(=O)[C@]3(C=C1[C@@H](NC(C)=O)CC2)c1ccccc1C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)N3C(C)=O	962042537	IRRYIYADTGEMOB-CXHNSMAASA-N	736.822	3.033	0	1	KGAF	
COC(=O)c1cnn2c1C[C@]1(C=C2)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C	963061555	BQLNFOVVFNDXOM-BKCZMFJTSA-N	522.558	3.071	0	1	KGAF	
O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](Cn2nnc(N3CCOCC3)n2)(c2ccc(Cl)cc2)N1	963191320	OYDYFXWZMLBEHK-JTSKRJEESA-N	557.360	3.378	0	1	KGAF	
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=C[C@]4(N[C@@H](C(=O)O)Cc5c4cnc4ccccc54)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	963229284	UEFIZFXOIHDBFC-YBVNRYLGSA-N	678.867	3.328	0	1	KGAF	
Cn1c([C@@]2(C3CC3)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)nc2ccccc21	963686413	KLSIOWSLRDMJTI-HXZNTOGKSA-N	510.594	3.340	0	1	KGAF	
CC[C@@H](C)OC(=O)C1(N[P@@](=O)(OC[C@H]2O[C@@H](c3cnc4c(=N)nc[nH]n34)[C@](C)(F)[C@@H]2O)Oc2ccccc2)CCC1	1772605154	YWZNUVINVJRWLD-SOKBVXIOSA-N	592.565	3.124	0	1	KGAF	
COc1ccccc1CCCC(=O)NCCNC(=O)CCCc1ccccc1OC[C@@H](O)CNC(C)C	1857586680	AWAWTXAIDXZJMM-VWLOTQADSA-N	513.679	3.011	0	1	KGAF	
C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(O)c4)n(C)nc3c2=O)CC1)c1ccccc1	1857770379	LGEIGCWCSAYZMY-LJQANCHMSA-N	501.587	3.050	0	1	KGAF	
CS(=O)(=O)Nc1cccc(S(=O)(=O)NC(=O)c2c(-c3cccnc3O)c3ccc(Cl)cc3n2Cc2cc[nH]c(=N)c2)c1	1911579085	JMGANSJPVOEXRZ-UHFFFAOYSA-N	627.104	3.408	0	1	KGAF	
CO[C@]12C(=O)N(C)C(=O)[C@@]1(OC)c1c([nH]c3cc(Cl)ccc13)[C@@]1(OC)C(=O)c3ccc(Cl)cc3N21	2356341733	VOMZAPFEWUIGRR-RBZQAINGSA-N	516.337	3.173	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(=O)c2ccco2)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H](OC(=O)C(C)C)[C@H](OC(=O)c4cccnc4)[C@@]12COC(=O)C(C)C)[C@@H]3OC(C)=O	2356424362	SOGJLGVGJBDBSD-XNXZGSSESA-N	757.786	3.375	0	1	KGAF	
COc1ccc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(CCCO)cc4[C@H]3CO)cc2OC)cc1O	2356574360	XFPDUVHKNFKREM-QYHPOFIQSA-N	586.634	3.034	0	1	KGAF	
COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@H]3[C@]4(C)C[C@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	2356580303	SFDCJCLBKPVTLL-UYOAPFANSA-N	692.887	3.270	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2ccccc2)[C@H](C)OC1=O	2356716169	FAZZMEBXTMSOJN-SZNYPHRRSA-N	609.672	3.370	0	1	KGAF	
C[C@@H](CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356810086	AWEROTVTOHXZSU-TVCDPSHTSA-N	549.753	3.411	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(=O)c3ccoc3)[C@H]3[C@@H](OC(=O)C4=CCOC4)CCC(C)(C)[C@@]13OC2(C)C	2356863056	UPHXECHXFFEQRU-ZDBHTVTBSA-N	653.681	3.143	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	72121514	BMHNYADWPKGQNT-FYQCMVGJSA-N	568.696	3.243	0	3	KGAF	
O=c1nc(C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2n(Cc3cccc(F)c3)[nH]nc1-2	103741013	JBGLMAJHCMNCOG-UHFFFAOYSA-N	536.511	3.241	0	3	KGAF	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(Br)c2)[C@H]1C(=O)c1ccc2c(c1)OCCO2	1864379	WQWWFGWWJBZHMM-FCHUYYIVSA-N	524.371	3.459	0	1	KGAF	
COc1cc2c(N3CCN(C(=S)NCc4ccccn4)CC3)ncnc2cc1OCCN1CCCCC1	28365684	JXXLJDZKYNEXDA-UHFFFAOYSA-N	521.691	3.095	0	1	KGAF	
CCN(CC)C(=S)OC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1	28635480	KLEADODENNCGHD-OAQYLSRUSA-N	619.737	3.348	0	1	KGAF	
COc1ccc(CC(Cc2ccc(OC)c(OC)c2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC	28958122	WRXCIXZVWQRAMR-QHCPKHFHSA-N	574.696	3.145	0	1	KGAF	
O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3ccccc3Br)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088802	KQDKUSKQCXTUFY-IFMALSPDSA-N	589.493	3.479	0	1	KGAF	
CC1CCC(NC(=O)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1	40952272	XNEJDUZOOSUHOB-UHFFFAOYSA-N	514.069	3.428	0	1	KGAF	
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(N(C)S(C)(=O)=O)cc3S(=O)(=O)C2)c1=O	44358444	FPKCBVSLWAFKOV-UHFFFAOYSA-N	550.684	3.027	0	1	KGAF	
NC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1	72123732	MRUDFYRAVDNBOV-UHFFFAOYSA-N	683.148	3.181	0	1	KGAF	
COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(NCCCN3CCOCC3)c2cc1OC	82125349	BESOCBMRTGHYGG-UHFFFAOYSA-N	522.650	3.116	0	1	KGAF	
CN(C)CC(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1	95554164	SQESEAIIPYAUJV-UHFFFAOYSA-N	562.494	3.241	0	1	KGAF	
COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95732005	HYQDYNVKVXEYDN-XFQAVAEZSA-N	556.479	3.390	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95847396	OXRZZFWFBJBVHG-DUELTEGESA-N	609.745	3.346	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95861404	UCFUIHLHJQJJKY-ZQLNOWDWSA-N	595.718	3.497	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)Nc2cccc(F)c2)CC1	95867519	VETZMPBXASKKIE-JOCHJYFZSA-N	530.622	3.200	0	1	KGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1	95901496	SGAJFFANPLXWDT-DBSKKGOSSA-N	518.607	3.460	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cccc(/C=C/C(=O)O)c2)cc1)C(N)=O	96142871	YWMDSRRLBYMDPX-YCHKPNIZSA-N	677.802	3.375	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2	104374278	KENRSZFGQPEGOL-VMPREFPWSA-N	607.752	3.328	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4ccc(Br)cc4)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105130171	GTYGSLZFIMTGEK-AZUAARDMSA-N	583.487	3.499	0	1	KGAF	
CN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4C(F)(F)F)nc3C(N)=O)cc2)CC1	149930397	GJYIXAOSGFOKFB-UHFFFAOYSA-N	504.538	3.323	0	1	KGAF	
CC(C)[C@H](NC(=O)CN(Cc1ccccc1)CC(O)CN(CC(=O)N[C@@H](C(=O)NC(C)(C)C)C(C)C)Cc1ccccc1)C(=O)NC(C)(C)C	150559068	IIFHUAQGFDZXJL-FQQRPKIWSA-N	694.962	3.463	0	1	KGAF	
O=C(O)CCNC(=O)c1nc(-c2cccnn2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O	169688260	GAUZOWIOIIPWLT-UHFFFAOYSA-N	521.533	3.479	0	1	KGAF	
CC[C@H]1CCCCN1CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1	195399464	IOLLNFYPCYTQBG-HPFOHCSSSA-N	564.727	3.498	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c(=O)c(OC)cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1	223738437	HQIAJAPFPSMNHZ-UHFFFAOYSA-N	541.612	3.418	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	299848307	LWBFDADHSVYUPS-KKNAUWQCSA-N	738.956	3.242	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)CNC4CCOCC4)cc13)N(CC(F)(F)F)S(=O)(=O)CC2	299853142	GLEZETRPRUIAGJ-BDYUSTAISA-N	622.710	3.386	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC	299882370	PPJQAKUMXCQZAU-GPUOULLFSA-N	512.647	3.142	0	1	KGAF	
COc1ccc(CCCC(=O)N[C@@H]2CCN(c3nc(NC[C@H](C)O)c4cc(OC)c(OC)cc4n3)C2)cc1	299882891	QMJWGUIKVIADOX-AZUAARDMSA-N	523.634	3.166	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC)OCC	299886673	XPEUQJYNKGSYBI-PSWRPDDJSA-N	504.605	3.342	0	1	KGAF	
COC[C@H](NC(=O)[C@H](CC(=O)N1CCCCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12	584905461	WFBJQCJVXAHYAP-VMPREFPWSA-N	572.706	3.107	0	1	KGAF	in-vitro
O=C(c1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2c1)N1CCN(CCO)CC1	587182676	NRQPRYDQUNJTBH-UHFFFAOYSA-N	510.763	3.238	0	1	KGAF	
NC(=O)c1nnn(Cc2cc(Cl)c([C@]3(c4ccc(Cl)cc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(Cl)c2)c1N	587282813	BXIRPZGMRCZHHB-FNZLAGSFSA-N	841.057	3.121	0	1	KGAF	
O=C(O)c1ccccc1[C@]1(c2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283340	AZNVNIIHJCTZIK-IVEFGXDISA-N	677.058	3.191	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccc(Br)c2OC(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289533	NVVCJBXQYOBOMZ-QHEOMDSNSA-N	667.408	3.001	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(C)[C@H](C)Oc1cccc(F)c1	961951999	OASFAIPGVWFAJR-PWMSPXKZSA-N	533.600	3.200	0	1	KGAF	
NC(=O)[C@H](c1ccccc1)c1ccc([C@@]2(c3ccccc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963221050	VTAANIXQTJYCEO-WASVBOSJSA-N	531.616	3.077	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCc2ccccc2CCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	1772611718	RGMOACDBUCYVNU-YRXNKSPZSA-N	520.718	3.260	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O	1857756413	XKBWJLFBPPWJGO-NUDUWCFGSA-N	974.343	3.458	0	1	KGAF	
O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@@H]2OCCN[C@@H]2c2ccc(C(F)(F)F)cc2)cc1F	1857763725	SOKFLWCZUBZWKW-SJORKVTESA-N	522.477	3.124	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c(cc(O[C@@H]4O[C@]5(C=CN[C@H](N)[C@@H]5OC(=O)CC(=O)O)[C@H](O)[C@H](O)[C@@H]4O)cc3-c3c[nH]c4ccccc34)O[C@H](Cc3ccccc3)[C@H]21	2356380297	ZRIURINRHDAFDD-NBDKHSAGSA-N	821.836	3.418	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=C2C1)C=C[C@H]1[C@]2(C)CC[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]2CC[C@]13C	2356406223	QMYWPOINIAPWPV-JJHWJRLZSA-N	748.951	3.441	0	1	KGAF	
COC[C@@]12CC[C@H](OC)[C@@]34[C@@H](CN(C)CC1)[C@@H]([C@H](OC)[C@@H]23)[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	2356431398	OSOKHVIUAUBKGK-SPRBJCQJSA-N	627.819	3.410	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]23C4=CC[C@@]5(C)[C@H](C(=O)O)[C@@](C)([C@@H](C)C(C)C)CC[C@]5(C)[C@@H]4CC[C@H]2[C@](C)(CO[C@@H]3O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356595475	IAOFPTKYKOAKGZ-QOPRZBIASA-N	708.886	3.010	0	1	KGAF	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356606902	IHSYMUOQDGPYKS-ANIWUUGVSA-N	564.760	3.228	0	1	KGAF	
NCCCCNC(=O)[C@]1(O)[C@@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCN	2356643332	PIHIJDUVKHNVTR-BHBSRLOASA-N	704.464	3.356	0	1	KGAF	
C=CC1=C(C)C(=CC2=C(C=C)[C@H](C)C(=O)N2)N=C1C=c1[nH]c(=CC2=NC(=O)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C	2356691808	XGNGXVWCKBFXIY-SFHVURJKSA-N	582.657	3.111	0	1	KGAF	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)c3cc4c(=O)n(CC=C(C)C)c(=O)n(C)c4nc3C[C@H]1C)C2=O	2356766949	JDAPCVUDNQWTKM-PFUSGODGSA-N	539.972	3.121	0	1	KGAF	
CO[C@H](C[C@H](c1[nH]c2ccccc2c1C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O)c1c(O)ccc(C(C)=O)c1O)C(=O)O	2356819222	FAIBYFNCYHDHNL-ZFOJSEFRSA-N	599.640	3.172	0	1	KGAF	
COc1ccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1	73371140	BAESZXNSUXEZBT-FQEVSTJZSA-N	535.626	3.158	0	3	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1	787429	VVGDMOYRYORDRH-WUFINQPMSA-N	593.080	3.250	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC	4075596	RMACZRJSFHDYIQ-UCFCWBNQSA-N	559.461	3.409	0	1	KGAF	
COc1cc(/C=C/C(=O)OCCN(C)CCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	13676191	OQJUECBOQSHHEM-CMDGGOBGSA-N	533.574	3.083	0	1	KGAF	
O=C(CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1	13804541	LGIFDRMRYOXUCN-YGPDHOBYSA-N	522.646	3.031	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CCCC[C@H]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	26653815	XOIQEUVHGSXNQC-IEAFHPEVSA-N	594.753	3.356	0	1	KGAF	
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccccn1	27101856	GLGHTVSPWJNXLJ-KRCBVYEFSA-N	655.862	3.295	0	1	KGAF	
CC(C)(C)NC(=O)[C@H](CNCc1ccc(Br)cc1)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1	28952398	SIBIFTUPQFSVBV-IBGZPJMESA-N	557.411	3.387	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C	34802540	YIFPZVMURBGBNU-NHVLHDLVSA-N	693.908	3.101	0	1	KGAF	in-vivo
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCOC)cc(-c3ccccc3)n2)CC1	42989379	KDHTWIHDCLTOLE-DEOSSOPVSA-N	584.670	3.208	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2	53685068	KMSYAEIZBCDWRW-HKUYNNGSSA-N	548.618	3.123	0	1	KGAF	
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2cccc(F)c2)C2CC2)cc(OCCOC)c1	73167238	BQMJVGIICQAEKL-PXJZQJOASA-N	514.638	3.418	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95613347	LCLVBRUWZGKOPC-CITKBWOUSA-N	760.937	3.305	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)O3)cc1	95661601	DBZFBRRIWTZSPS-CUAXAMRHSA-N	615.709	3.485	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1F	95899711	VXTHGKJYEDSEDF-OLKBXHEUSA-N	544.576	3.467	0	1	KGAF	
CC(=O)N[C@@H](CCCCN1C(=O)C(O)=C(C(=O)NCc2ccc(Cl)c(Cl)c2)[C@H]1c1cccc2c1OCO2)C(=O)O	96142728	XCWNCCVKPZLNPG-SIKLNZKXSA-N	592.432	3.494	0	1	KGAF	
NC(=O)N1CCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1	96170165	JUFXQFQBIBXKJQ-UHFFFAOYSA-N	516.989	3.170	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=S)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O	96178911	UCCNQKXIVKJKBO-NSTWBPGMSA-N	754.958	3.074	0	1	KGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)N3CCNCC3)cs2)c1	104964303	AREFEDMKAAETGO-VWLOTQADSA-N	595.722	3.454	0	1	KGAF	
COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2c(F)ccc(NS(C)(=O)=O)c2F)n1	147787119	MKCVFAPLFKXTKT-ZDUSSCGKSA-N	523.566	3.394	0	1	KGAF	
CCc1cc(-c2noc(-c3cc(OC)nc(C(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	167231415	WIAYBOGKYOFFEX-NRFANRHFSA-N	512.607	3.430	0	1	KGAF	
CCOc1cnc(-c2ccc(NC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)nc1N1CCOCC1	205770297	IBEWFRNZRQXWPF-UHFFFAOYSA-N	568.656	3.044	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	299818460	GDWNAJGFHLZQOE-STJCEVDISA-N	812.018	3.091	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCC	299881610	OHIJTBRAQIVOOA-ARMFNRFLSA-N	562.600	3.167	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)nc(Cl)c2[nH]1	587230252	BTCHEXROLGTYPY-UHFFFAOYSA-N	683.627	3.465	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)cc(Cl)c2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290589	LCYCSQPHCGPJRY-IWSDUILQSA-N	653.837	3.192	0	1	KGAF	
Cc1cc(-c2ccc(F)nc2)cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587294161	RWDJHNXZXHTGOP-BIUVMLSKSA-N	631.609	3.147	0	1	KGAF	
CC(C)(C)OC(=O)n1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587298659	MZZQGQCYCCYSFG-NSBDNBHFSA-N	661.660	3.375	0	1	KGAF	
CC(C)=CCC[C@@H](C)C[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310787	LUHPNKGJJNFMPR-NQVNZMSKSA-N	570.635	3.037	0	1	KGAF	
COc1cc(C)c(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cn1	587316865	HYHSESYLSCRDAO-COCUFSERSA-N	649.674	3.078	0	1	KGAF	
CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1	653739302	YXLQJZQRBVGUCM-ZVDOUQERSA-N	508.598	3.245	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1c(Br)cnn1[C@@H]1CCCCO1	961949122	JDCUFLBLPAHARX-CQJMVLFOSA-N	610.509	3.126	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1ccc2sc(C)nc2c1	962048906	ZPMWETFKQWIXFB-OHSXHVKISA-N	528.634	3.386	0	1	KGAF	
COC(=O)C(=O)C[C@]1(c2[nH]c(C)c(C(=O)OC)c2C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	962627600	KQPNHTNWZYYFHS-AFJIDDCJSA-N	570.595	3.243	0	1	KGAF	
COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12	962693622	AQSRBLSUMSKBIZ-IIBYNOLFSA-N	513.831	3.258	0	1	KGAF	
COc1ccccc1NC(=S)[C@@H]1[C@@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2ccccc2N(C)S1(=O)=O	962906863	RGTOBSKFQQSRCW-CLLDFNAGSA-N	541.626	3.265	0	1	KGAF	
CCOC(=O)CC[C@@]1([C@H](C)O)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962972490	RXFXSRCWMRKOOM-FHVVTVABSA-N	559.999	3.218	0	1	KGAF	
COc1ccc([C@@]2(CNC(=O)CCC(=O)O)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)cc1	963145652	UUAUZFOEGLFADJ-PMERELPUSA-N	547.608	3.218	0	1	KGAF	
CCOC(=O)CC[C@@]1(c2cc(OC)c(OC)c(OC)c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963668066	QVTUIBRNADJVJB-RROHFTNDSA-N	606.672	3.413	0	1	KGAF	
O=C(O)CC[C@@]1(c2cc(F)ccc2F)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963685770	IFSONUAHRMVRRK-IBGGVINMSA-N	524.520	3.105	0	1	KGAF	
O=C(COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1	1772614234	MNOHNXIZEYVUIN-UHFFFAOYSA-N	586.814	3.231	0	1	KGAF	
COc1ccc(S(=O)(=O)n2nnnc2-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(Cl)cc3Cl)c(OC)c2)cc1	1857536222	DGTHJWRSGJDCFM-AREMUKBSSA-N	632.486	3.459	0	1	KGAF	
Cc1cccc2c1[C@]1([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccccc34)C[C@@H]3C(=O)N[C@H](Cc4ccccc4)C(=O)N3[C@H]1N2	2356461988	BBOVGJPWQAJNJG-LROOHWGFSA-N	678.793	3.358	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H]2OC(=O)CC[C@@]2(OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C	2356665262	ZSJFAQDKIXULKO-ZXDQEFSPSA-N	808.871	3.438	0	1	KGAF	
CC[C@H](C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@H]([C@@H](O)c2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C	2356671799	LXADJSSMLIATRP-NLVHKIMGSA-N	564.727	3.260	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H](C[C@]2(C)[C@H](C)CCC(=O)[C@@H]2C)C(C)=CCc2c(O)c(Cl)c(C)c(C=O)c2O)O[C@@H]1CO	2356684381	QINPQFODEODUKM-BOWLWCAHSA-N	599.117	3.232	0	1	KGAF	
CCCC[C@@H]1C(=O)O[C@H]([C@H](C)[C@H](O)CCCNC(=N)N)[C@H](C)C=C(C)CCCC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@H](O)C=C(C)[C@H](O)C[C@H](O)CCC[C@H](O)CC[C@H](C)[C@@H]1O	2356702960	DZHBSACGXURSOI-XRBDDIIJSA-N	918.264	3.214	0	1	KGAF	
CC[C@H](C)C[C@H](C)C=C(C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)CC=C[C@H](O)CC=C[C@H](O)C[C@@H](O)[C@H](O)C(=O)O)CO	2356723857	VTIWIBQZTPEOSH-NJHBLVAJSA-N	582.775	3.039	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@@H](N(C)C)C(C)(C)C)[C@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356742987	RCKFUKVJGBBKDD-COKGOQGVSA-N	627.827	3.182	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1ccc(O)c(Br)c1)=NO2	2356789711	DPJCUMDHDCQEKJ-FUHWJXTLSA-N	581.055	3.235	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1OC[C@@]23[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2C[C@H]1O[C@@]24[C@@H](O)C[C@@H](c5ccoc5)[C@@]2(C)CC(=O)[C@H]3[C@@]14C	2356812411	BJKNIWWFUYSEEL-VQSNFWRSSA-N	658.741	3.063	0	1	KGAF	
C=CC1=C(C)C(C=c2[nH]c(=Cc3[nH]c(C=C4NC(=O)[C@H](C)C4=CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O	2356839768	LXWZWRRIEITWMN-LJQANCHMSA-N	584.673	3.140	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	64593940	ZPKIBRRZDOWINY-XMERXJNXSA-N	546.624	3.384	0	3	KGAF	
COC(=O)[C@@H](Cc1cn(C(C)n2cc(C[C@@H](NC(C)=O)C(=O)OC)c3ccccc32)c2ccccc12)NC(C)=O	5581790	KRFVEJJAWWKVPD-CLJLJLNGSA-N	546.624	3.103	0	1	KGAF	
CCCCC1=NC2(CCN(C(=O)[C@H](N)CC(=O)O)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1	27075082	GXGGPGKPZOWIIJ-HSZRJFAPSA-N	534.613	3.146	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cccs3)C1=O)N2	53271438	CALQRYHVGBSXJK-NPWGZZIZSA-N	562.695	3.292	0	1	KGAF	
CO[C@@H]1CC[C@@H](O)c2c1oc1c3c4c(c(O)c1c2=O)-c1c(cc2c(Cl)c(C)n(N)c(=O)c2c1O)C[C@H]4OCO3	83923983	UYHFQKIVQOXRMB-JHJVBQTASA-N	554.939	3.340	0	1	KGAF	in-vitro
CC[C@H](C)[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	95573958	HYPQUMPLSZWFKU-UDRYDWDBSA-N	605.556	3.276	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O	95613435	NSZUJVVKWIRXHM-UBPPXWMASA-N	850.074	3.036	0	1	KGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)O3)cc1	95702589	AYJZFOXVHHOHQX-LZCXECNNSA-N	502.615	3.373	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95736898	VCGJBQKPAYQRQW-IDIXZGLXSA-N	636.816	3.066	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1c(C)noc1C)O2	95808623	PZWZDFFWBYHACP-GGOJBBCOSA-N	604.686	3.081	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95853307	DTEXLAAZNSIQKQ-UHMYUZELSA-N	600.694	3.173	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	96902248	NZSLQDJARYZBJR-GANKZJCUSA-N	500.684	3.183	0	1	KGAF	
CCC(=O)[C@@]12O[C@@]3([C@@H]4C(=O)OCC[C@@H]41)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@H](c1ccccc1)N3C2=O	100022311	ZJKRSKDXJUJFDW-ILSFCJBJSA-N	530.577	3.114	0	1	KGAF	
CCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOC[C@@H]1C	103240238	OQYJSEGEYSKAGD-UWJYYQICSA-N	577.128	3.350	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1	104332829	YBTNADGDNYHXBJ-QGDZQMKYSA-N	538.714	3.213	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cc(OC)ccc3OC)C2)c1	104607189	USGDJBGBUFXYIO-PAUTXSKSSA-N	548.636	3.232	0	1	KGAF	
CC(C)[C@@H](O)C(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C	255227840	LQKSLCNTRSRVGF-FPFKFJJGSA-N	738.915	3.015	0	1	KGAF	
C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)C=C[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]1OC(=O)c1cccnc1	299809627	SGCBGTQWMWSWQU-ZEYMWQEISA-N	735.783	3.487	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1	586942065	GLEUVJRNBACRST-UHFFFAOYSA-N	505.449	3.421	0	1	KGAF	
O=C(O)CCC[C@]1(c2ccc(Cl)c(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283871	FLOJLRNRCIPNSS-UPBIIVBMSA-N	677.486	3.353	0	1	KGAF	
CN(C)/C=C\[C@@]1(c2cc(Cl)cc(Cl)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286622	RUJNUJQOVJYEOE-CJVQVTCASA-N	660.503	3.174	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2OCc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587308513	RUXHSAJIANKSOF-XJSBJYOESA-N	628.630	3.216	0	1	KGAF	
Cc1nc(-c2ccccc2)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587318573	ROJIMCDRVOOLBC-HZCRBMPMSA-N	619.648	3.069	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc3c(c1)OCCOCCOCCOCCOCCO3)O2	587410124	VHPKTMAWVQPFKN-HHHXNRCGSA-N	501.576	3.295	0	1	KGAF	
CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587840460	LIDAURLJSLSQBB-UPCLLVRISA-N	555.466	3.340	0	1	KGAF	
Cc1nc(-c2cc(NC(=O)Cc3nnc(O)o3)ccc2NC(=O)c2cc(Br)c(Br)[nH]2)no1	1857610263	JYRPVRZEIIVAOS-UHFFFAOYSA-N	567.154	3.420	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCCc1ccco1)[C@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356557222	GDCGJCREPDURHQ-HWYVFTMYSA-N	500.599	3.313	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](OCC2=C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@H]3C(C)C)OC[C@@H](O)[C@H]1OC(C)=O	2356803176	WULJTNLWNQUXDF-FQBZFGLYSA-N	684.783	3.161	0	1	KGAF	
COc1ccc([C@@H](c2nnnn2-c2ccc(OC)cc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1	72104517	RQRXPOYEJZFRAF-SANMLTNESA-N	525.613	3.197	0	3	KGAF	
CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(-c2ccccc2)cc1	72141042	QCIUJZZHXFAVBU-FFAHVWSXSA-N	589.714	3.459	0	3	KGAF	
CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1	95569843	ZMAFFBNMVDIYOB-LJAQVGFWSA-N	611.765	3.179	0	3	KGAF	
O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C(=O)C2=O)N(CCc2ccccc2)C1=O	199209001	MVTNFGYVOLJGEL-VMPREFPWSA-N	588.749	3.294	0	3	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)ccc3NC(=O)[C@@H]2CC(C)C)cc1	756102	HBYVSDWVIYFCFD-UIOOFZCWSA-N	522.646	3.002	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O	26576180	XIDUWWLBJHWZQK-CHQNGUEUSA-N	704.777	3.012	0	1	KGAF	
CC[C@@H](CN(C(=O)C(=O)O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)O	26840494	YMFKPQJFMJWDRV-GMAHTHKFSA-N	673.716	3.118	0	1	KGAF	
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc4ccccc4s3)CS[C@@H]12	27760278	GPHAFXZAUZEZOR-APWZRJJASA-N	503.652	3.431	0	1	KGAF	
COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccc(OCC(N)=O)cc3c(=O)n2N2CCN(C)CC2)c(OC)c1	28372648	OXVHJZYWPLTTDE-FQEVSTJZSA-N	633.681	3.100	0	1	KGAF	
CCCN(C(=O)[C@@H](CC(=O)OC)C(=O)O)C1=C(C)C[C@@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O	28869572	VFXQEWYREKOFAU-PKTZIBPZSA-N	534.613	3.221	0	1	KGAF	
CCCC[C@H](CC)CNC(=O)C[C@H](NC(=O)[C@@H](CCCC)NC(=O)[C@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)O	37099207	VLPCGCZDGREOFJ-FDBFMKMFSA-N	684.724	3.137	0	1	KGAF	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ccccc5C)CC4)ccc3OCC)nc12	44406540	HRSKABSDNJIQSH-UHFFFAOYSA-N	550.685	3.494	0	1	KGAF	
CS(=O)(=O)c1cc(F)ccc1N1CCN(C(=O)[C@H](NC(=O)c2ccc3ccnc(N)c3c2)c2ccccc2)CC1	64512971	GWAHRZFMBSFPNC-AREMUKBSSA-N	561.639	3.180	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82236847	PFJWMCGAFRNBTQ-GOTSBHOMSA-N	537.126	3.253	0	1	KGAF	
COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95570430	LFEIONKODBOYFX-XKCSPQBFSA-N	514.554	3.003	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809121	OELUKIBPVFGWPS-ZQLNOWDWSA-N	623.776	3.174	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@H]1CN(C)S(C)(=O)=O	95826635	ICZDQWJYFSSVKG-QYWGDWMGSA-N	572.606	3.461	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)CC1CCCCC1	95846282	QUBNYOYZPRCGDK-FHAGJXEFSA-N	509.651	3.461	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95849900	CZAFVARVLMUHDY-OSOCVKALSA-N	605.710	3.167	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O	95853952	CBULECKJAZQIBE-YDIMBITNSA-N	585.645	3.437	0	1	KGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1	95885656	YFVNJWJCKWNIAW-ZZXHUEHTSA-N	515.610	3.205	0	1	KGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2)C1CCOCC1	95901818	AJGJMULVCJFZBU-SFNAGVRGSA-N	506.599	3.021	0	1	KGAF	
CCOC(=O)C1CCN(c2ccc(N3C[C@@H](CNC(=O)c4ccc(Cl)c(N)c4)OC3=O)cc2)CC1	96271549	WFZLHUOIYYTIIJ-HXUWFJFHSA-N	500.983	3.457	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCCNCC1	104944361	VOZGZUUVRVPNTD-SFHVURJKSA-N	581.539	3.126	0	1	KGAF	
COc1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCC(F)(F)CC5)C4)c3C2)cnc1OC	113569656	VTUQYOAQSQCGPE-SFHVURJKSA-N	503.550	3.257	0	1	KGAF	
COc1cnc(-c2cc(C(=O)O)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12	116495710	VSABUOSQKAMULL-UHFFFAOYSA-N	522.521	3.489	0	1	KGAF	
CNC(=O)/C=C/C(=O)N1CC(Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C1	141627753	CWCWYYBCMFILRB-AATRIKPKSA-N	503.893	3.205	0	1	KGAF	
CSc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1	150594211	OWFMIDKWOVWZNT-DEIHTGSNSA-N	664.748	3.496	0	1	KGAF	
NCCN(CCO)CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	163604277	ZEKPXLSJLWDDPM-QHCPKHFHSA-N	632.558	3.491	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H](n2ccc(C=O)c2)[C@H](C)[C@@H](O)[C@]1(C)O	169308040	LHRZVRCDLCRLPW-VDKKCZOESA-N	813.039	3.072	0	1	KGAF	
COc1ccc(C(=O)O[C@H]2C[C@]34CCN(C)[C@@]35C[C@H](O[C@]5(OC)[C@H]2OC)c2cc3c(cc24)OCO3)cc1OC	238774565	AJBWBBGCFSWKKH-YAYZPIOJSA-N	539.581	3.207	0	1	KGAF	
CC(=O)O[C@H]1[C@H](CO)O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]1O	257550340	TZFLXDBCBUACKU-SFHXUOIESA-N	795.020	3.135	0	1	KGAF	endogenous,in-man
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc5cccc(OC)c5o4)C3)nc(NC[C@H](C)O)c2cc1OC	299875713	DJOVGDXNWMNQOE-DOTOQJQBSA-N	521.574	3.203	0	1	KGAF	
CN1CCN(Cc2cc(C(=O)Nc3sc(=Nc4cccc5ncccc45)[nH]c3C(N)=O)cs2)CC1	473164910	DYYGSMLZXIIPEA-UHFFFAOYSA-N	507.645	3.017	0	1	KGAF	
C[C@]1(CCc2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281458	GSLXQUPURCCNAC-CVIZDBQZSA-N	643.483	3.050	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4c(F)cccc4F)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289188	LZUNTCKNDOIAHW-BQLNHVHYSA-N	624.545	3.175	0	1	KGAF	
CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@]1([C@@]2(CO)CO2)N[C@H](C)Cc2cc(Br)c(F)cc21	587746520	GNGFUPLITSRCNL-XETOBANWSA-N	614.597	3.303	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	587839322	GKAWGHDXZJZVID-WHEQGISXSA-N	508.413	3.493	0	1	KGAF	
CC[C@]1(c2ccc(C3OCCO3)s2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961946020	ASVQBSMRMUGBMK-FOUYOVOOSA-N	563.676	3.139	0	1	KGAF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]34C=C(CN3CCCCC3)OCC4=O)c(O)c2C(=O)O1	962971801	QLBXSYQBZLLNEY-FEMFWBKRSA-N	595.048	3.463	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2C12C[C@H](C(=O)O)[C@@H](C(=O)O)C2	962998221	TUYLQELVSFOJDF-ROUUACIJSA-N	515.946	3.406	0	1	KGAF	
COc1nccc(I)c1[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963154169	WXRDPJHLEYAYMO-AAEUAGOBSA-N	517.345	3.487	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)O[C@]3(CC[C@@]2(C)[C@H]2[C@H](OC(=O)c4ccccc4)C=C[C@](C)(O)[C@]12C)COC(=O)C3	2356385077	HMJFDWMBGFELMO-UJHDDVIZSA-N	570.635	3.293	0	1	KGAF	
COc1cc(OC)c2c(c1)=C(c1ccc3cc4c(c(O)c3c1O)C(=O)C[C@](C)(O)C4)[C@@H]1C[C@H](C)O[C@@H](C)[C@H]1C=2O	2356572685	JPZXJOJPYHMRTB-CXCCYUNZSA-N	546.616	3.457	0	1	KGAF	
CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)(C)O)[C@@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)COC(=O)CC(C)C	2356668223	ICBGXYZZSDQEAW-NXHWYQHMSA-N	582.687	3.355	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@H](C(C)=O)[C@@]12C	2356686152	UQJQTTWTWOTMGK-BRKPUZIHSA-N	511.615	3.402	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCN1C)C(=O)N[C@H](C(=O)[C@H](O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@@H](C)C(=O)O)cs1)C(C)C	2356714802	KCPIHEYQIBMMLE-CIBSFYKMSA-N	685.888	3.354	0	1	KGAF	
CC(=O)OC[C@]12[C@H]3O[C@@]4(C=C(C)[C@]1(C)[C@@H](OC(C)=O)[C@]3(C)O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@@H]1[C@@H](C[C@@]24C)OC3=O	2356755622	BPRFRXZPTGBRDQ-ZEXHWJHLSA-N	574.667	3.026	0	1	KGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@H]2C=C3C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356793950	KURJSXCNBRHPEI-SGOFSDMBSA-N	526.582	3.473	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1	785216	QQDCZRWWYAKWBK-ARMFNRFLSA-N	546.624	3.196	0	1	KGAF	
C[C@@]12C(=O)N(CCN3CCOCC3)CC(=O)N1C[C@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12	2131062	PNYCUUVOINHGDX-JIPXPUAJSA-N	537.458	3.294	0	1	KGAF	biogenic
COc1cc(CSC[C@@H](NC(C)=O)C(=O)O)cc2c1-c1c(O)c3c(c(O)c1C2)[C@@H](OC)CCC3=O	13430844	XSTMCEQPHBSFEK-WBVHZDCISA-N	501.557	3.164	0	1	KGAF	biogenic
O=C(Nc1ccc(C[C@H](/N=c2\c(O)c(O)\c2=N/C2CCCC2)C(=O)O)cc1)c1c(Cl)cncc1Cl	25995307	QGANMSAPIGQVQB-WBDNRJBNSA-N	517.369	3.367	0	1	KGAF	
O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCCCc2ccccc2)CC1	26293226	FQRONIICHHLFKW-RSXGOPAZSA-N	526.678	3.135	0	1	KGAF	
O=C(CN1CCN(CC(F)(F)F)CC1)Nc1nc2cc3nc(NC(=O)CN4CCN(CC(F)(F)F)CC4)sc3cc2s1	27190139	JYHZNDQLEQYOHK-UHFFFAOYSA-N	638.664	3.143	0	1	KGAF	
COc1cc2c(N3CCN(C(=S)NCc4ccc(C(F)(F)F)nc4)CC3)ncnc2cc1OCCCN1CCOCC1	28383598	OIXITZJTKPFAKB-UHFFFAOYSA-N	605.687	3.350	0	1	KGAF	
Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCOCC3)n2)cc1	28457941	JWONDXHWWLEZPM-UHFFFAOYSA-N	649.712	3.126	0	1	KGAF	
N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1	36285381	AIBOPTDBFGOAQA-XFBWMNOSSA-N	584.765	3.459	0	1	KGAF	
CCOc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Oc2ccccc2OC)CC1	40938463	XOISLZOVQINKEA-OAQYLSRUSA-N	506.603	3.194	0	1	KGAF	
OC[C@H]1O[C@H](n2cnc3c(NCCc4cn(Cc5c(Cl)cccc5Cl)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O	49785449	IHSLGCIQSKBSQC-GZJGYMOFSA-N	569.449	3.402	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82199275	NAAIMVBWRJERMB-JTHBVZDNSA-N	500.592	3.437	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1	82235488	PEDZYMFFCXYGDY-KAYWLYCHSA-N	520.674	3.480	0	1	KGAF	
C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C)c1ccccc1	82236932	JZWLFJCSOBOOKZ-IECBHUPTSA-N	513.038	3.134	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	95612801	YOSDIEMVUOHXLT-QMMMHVTISA-N	789.034	3.011	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)Cc1ccncc1	95835280	AGORTOPMOHYRAG-UMEGOILYSA-N	503.603	3.081	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95862650	NEJFTABTHXHYFG-IECBHUPTSA-N	593.749	3.090	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21	95892718	KUAQBUHJEIVZQC-QUURXOELSA-N	521.618	3.196	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1	95901328	XQIKAWRGYKBNCI-HVZNUZIDSA-N	540.613	3.370	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C(=O)[C@H](N)Cc1ccccc1)C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CCCCNC(=O)OCc1ccccc1	96130844	GPFVOPSFMYGAFL-GODMFOJHSA-N	827.936	3.439	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CCCCNC(=O)OCc1ccccc1	96130850	GPFVOPSFMYGAFL-LWNMIYKMSA-N	827.936	3.439	0	1	KGAF	
COc1cc2cc(c1)NC(=O)/C(C)=C/CC[C@H](OC(N)=O)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](OC)COC2	98209528	JUJODNDJFVYZOZ-HJVOAZHASA-N	563.648	3.431	0	1	KGAF	in-vitro
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3ccns3)CC2)C1	101657556	UAISHSJUKZZNTF-MIRVZWSXSA-N	506.554	3.148	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	104350496	YLRGSUYENUFCMA-VSGBNLITSA-N	560.720	3.416	0	1	KGAF	
COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1	104487261	JZWUSHPWDTXSJP-NSOVKSMOSA-N	559.663	3.321	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	104530854	VIRZRVSAZKOJRF-MOYAWWHHSA-N	540.657	3.232	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc(F)ccc4C)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105129455	VOLADRZSKYQAIU-WIYYLYMNSA-N	536.608	3.184	0	1	KGAF	
CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(S(C)(=O)=O)cn5)n4)c3CO)ncc2c1	143550745	UDDDEOWNJSYPBT-UHFFFAOYSA-N	605.652	3.141	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C(C)=C2[C@@H]([C@@H]1OC(=O)CCCCC)[C@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@@H]2OC(=O)[C@@]1(C)O	169302868	LXWLOFYIORKNSA-IEMYZBCSSA-N	622.708	3.148	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CNC[C@H]5C4=O)cn3)nc2n1C1CCCCCC1	215386734	VLUJHZWOUOZYQQ-WIYYLYMNSA-N	502.623	3.349	0	1	KGAF	
C[C@@]12CC[C@H]3[C@H](CC[C@@H]4C[C@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@@]34C)[C@@]13O[C@H]3C[C@@H]2c1ccc(=O)oc1	255260374	QAJWYASXXLGROG-CGYMATNTSA-N	640.778	3.422	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC	299875011	CHZZXOIXXDTNHL-JJEOQYAHSA-N	507.075	3.402	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(N)c(N)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586908876	KAVGWXMRVOKLHJ-NJAHTZCASA-N	566.699	3.125	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC(=O)Nc1ccccc1Cl	587283194	CHZMHGRJDFTHBC-KNMLIEANSA-N	736.126	3.317	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(Oc4ccc(I)cc4)=COc4cc(O)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293095	CZIFVVUKIBIGNW-PLCXQKLYSA-N	796.519	3.414	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cccs2)(C2CCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317921	NIJYXSYGICWFLB-YIGOTUHZSA-N	596.654	3.043	0	1	KGAF	
CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O	587583891	VPHYSRDOVKRYFF-CCLHPLFOSA-N	505.479	3.277	0	1	KGAF	
Cc1oc([C@H](CC(C)C)NC(=O)c2cc3ccccc3s2)nc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	653754311	JCAHIHDOMAWKEB-IRXDYDNUSA-N	528.635	3.161	0	1	KGAF	
COc1nccc(I)c1[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963154170	WXRDPJHLEYAYMO-DGCLKSJQSA-N	517.345	3.487	0	1	KGAF	
CC(C)(C)c1ccc([C@]2(c3c[nH]c(C(=O)NCc4cccnc4)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963220236	MQSWKTVSSOAKNC-SECNDIFOSA-N	577.689	3.410	0	1	KGAF	
COC(=O)CC[C@@]1(c2ccc(OC)cc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963684347	DLAJIUNBHXJRPV-BRWNIOCJSA-N	532.593	3.006	0	1	KGAF	
NC[C@@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncc(F)c2)C[C@@H]1O	1772601921	KNEQRSGBPMTLDX-QRWLVFNGSA-N	507.900	3.459	0	1	KGAF	
Nc1ncc([C@H]2C[C@H]3COCC(=O)N3C2)cc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1	1772611424	WBTCFOZLILBVLP-VAXXYWNWSA-N	524.980	3.301	0	1	KGAF	
COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(S(=O)(=O)c5ccccc5)CC4)C3)cc2c1	1857581810	RXPJEOWYMFJLBV-SANMLTNESA-N	601.729	3.036	0	1	KGAF	
CCOC(OCC)[P@](=O)(CCCCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)OCC	1857769291	PKYXJNDGUSSCTI-OFJJUDJNSA-N	500.620	3.415	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@]5(CO3)[C@H](CC[C@@H]3[C@H]5CC[C@@H]5C(C)(C)[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@@]53C)[C@]24C)O[C@H](C)[C@@H](O)[C@H]1OC(C)=O	2356370462	AICJONNKRALLJR-VXVGYSPTSA-N	981.183	3.164	0	1	KGAF	
CCCCC[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)c1ccccc1	2356561491	FTJJUOYUUFABMY-HRONDHEXSA-N	554.596	3.358	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NC[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2	2356572959	TXXZXTFOPHJWJG-PEARBKPGSA-N	816.136	3.158	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@H](CC(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)[C@H](OC(C)=O)C1=C3[C@H](O)C(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@@H]12	2356575856	DKCVSLKDJKIYEB-JQPFIRQOSA-N	642.698	3.300	0	1	KGAF	
O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@@H](O)[C@@](CO)(Cc1ccc2ccccc2c1)O3	2356751641	ZZGGGLAJBUYNET-BAAXXLTASA-N	542.540	3.414	0	1	KGAF	
CC[C@H](C)[C@H](OC(=O)C=Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC	2356787438	BLBGDRJUWRFEDQ-LKMKSWMISA-N	887.088	3.376	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95570259	NRKUZRFIJSCRHL-YPCDYVTLSA-N	579.723	3.257	0	3	KGAF	
O=c1nc2n(c(O)c1C(c1ccc(Br)cc1)c1c(O)n3c(nc1=O)SCCC3)CCCS2	104326857	QAGOOCTUPJKWCS-UHFFFAOYSA-N	535.445	3.146	0	3	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CNC(=O)OCc2ccccc2)C1	4202179	LAYDBULGYXLDNU-UIOOFZCWSA-N	524.662	3.342	0	1	KGAF	
COCCOC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(SC)cc3)cc2)C(=O)O)CC1	13863412	FNURWSLLBXZLRC-JOCHJYFZSA-N	522.645	3.302	0	1	KGAF	
CCCc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)ccn1	26376157	IKGHVIFRTXJEFY-WWPLQOFTSA-N	685.932	3.345	0	1	KGAF	
O=C(N[C@H]1CCC[C@@H]1OCc1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	26637971	OVJZHEDXGAPGDA-AVRDEDQJSA-N	507.495	3.306	0	1	KGAF	
Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Cl)c(Cl)c3)C(=O)OC(C)C)c(=O)n21	29226333	UOZVEYJBWXHWGW-NHCUHLMSSA-N	607.520	3.116	0	1	KGAF	
CCOC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	36191188	WCLMPLYVIIQBDV-VFFRCKCKSA-N	629.799	3.026	0	1	KGAF	
COc1cc(COC(=O)CCC(=O)O)c(-c2ccccc2COC(=O)CCC(=O)O)c(OC)c1OC	40918481	LBRDXIPAJLGUJT-UHFFFAOYSA-N	504.488	3.195	0	1	KGAF	
CONC(=O)c1ccc(F)c(Nc2ncnn3cc(NC(=O)OCCCS(C)(=O)=O)c(C(C)C)c23)c1	40937978	KRZRUVYAWYFFLS-UHFFFAOYSA-N	522.559	3.010	0	1	KGAF	
COc1cc(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@@H](N)C(=O)c3ccccc3)C2(C)C)c2ncccc2c1	45496331	BBMSRHBFIRGPNE-CLOONOSVSA-N	517.630	3.441	0	1	KGAF	
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	49771250	VPUNMTHWNSJUOG-WEFSHINVSA-N	534.690	3.110	0	1	KGAF	
CN[C@@H](C(=O)N[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)C(C)C	85570904	SBDJWBSJRCPRDV-NGKLPRGTSA-N	545.684	3.128	0	1	KGAF	in-man
CC(C)(N)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1	95553355	JAMGFEJVUTZLTN-UHFFFAOYSA-N	562.494	3.417	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95604052	FKJHQXRSTKRGFV-WURXVLGASA-N	649.763	3.105	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1	95735168	ZMBSZSRZHSICHB-MHPIHPPYSA-N	506.578	3.204	0	1	KGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)c1	95818497	VMIZBCQCMUVBSA-ANSQWYIGSA-N	557.644	3.437	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95826706	PQISFPUWRZWONM-IZVMNLJQSA-N	587.720	3.028	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95861009	YBTWCXCZWYRYBW-YDIMBITNSA-N	502.656	3.475	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)CCOc4ccc(F)cc4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	105114868	YCXUQZUVSICXQX-UHFFFAOYSA-N	580.661	3.328	0	1	KGAF	
CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccc1CN1CCCC1	115398191	YJNIVCYKVMVIOT-VWLOTQADSA-N	522.646	3.281	0	1	KGAF	
O=C(CNc1nccc2ncc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@](O)(c3cncs3)CC2)C1	149125054	SMYCACLLALUJTH-CIEDQVTBSA-N	506.554	3.148	0	1	KGAF	
Cc1ccc(C(C)C)c(O[P@@](=O)(N[C@@H](C)C(=O)OCc2ccccc2)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@]3(CCO3)[C@@H]2O)c1	150602897	CJGRUYFYWBZKIB-LQZLIUJXSA-N	643.630	3.311	0	1	KGAF	
COC(CNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1)OC	169312011	PKSJBPCALNNZRC-XEJIMHFWSA-N	734.916	3.256	0	1	KGAF	
CC1=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	255203115	CPUBJQNDTNRIKJ-OTJUGYPNSA-N	604.781	3.299	0	1	KGAF	
COC[C@H](O)[C@]1(O)CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C	255259336	PJKGFIPRAGWOAR-NKMWBOPWSA-N	799.008	3.115	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC(=O)C(=CC[C@@H]65)[C@H]78)C4)C[C@@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O	255259990	PUKRXQDEPWUWRC-TXWCABFMSA-N	792.916	3.213	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@@](C)(O)CC)[C@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2	255262054	RBLSACKGAHAXJA-AUXJUFJPSA-N	846.920	3.328	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@@H]1NC2(CCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F	299831896	JGNVPNJDZXCHDI-AIUHUKMKSA-N	547.458	3.449	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc5c(cc4[nH]3)OCCCO5)cccc12	586934421	BFKJQAOBZSOUAC-LJQANCHMSA-N	551.673	3.226	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2c1	586940378	OGELWZJLYBZTQJ-DEOSSOPVSA-N	583.692	3.323	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587202300	CBPOYMIUKCEGRV-JKPODABLSA-N	641.729	3.340	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@H](NC(=O)OCc4ccccc4)C(=O)O)[nH]c3c2)cc1	587207377	SAODGBBNQUCOHW-QFIPXVFZSA-N	524.555	3.294	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Br)c(C(F)(F)F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289580	FPXLFBKSWXDHMW-RNPBDUJBSA-N	669.399	3.419	0	1	KGAF	
C[C@@]1(c2ccc(-c3cc(C(=O)O)ccc3F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291205	OFEJGPNQYADOQO-JLJSDRHTSA-N	674.630	3.316	0	1	KGAF	
Cc1nn(Cc2ccc(Cl)cc2)c(SCC(=O)O)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314114	JOHBXHBPPUXPFB-ZKFHJUDYSA-N	741.171	3.021	0	1	KGAF	
Cc1ccc2nc(N3CCN(CCO)CC3)c([C@@H]3c4ccc5c(c4CCN3C(=O)OC(C)(C)C)NCCC5)c(=O)n2c1	961751091	QWWVRKULIJLNHZ-NDEPHWFRSA-N	574.726	3.358	0	1	KGAF	
Cc1nnc(C)n1N1C(=O)[C@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)[C@@H]2CCCC=C21	962928295	XIQCARZHQJVJEV-ZYVVXELTSA-N	501.543	3.049	0	1	KGAF	
CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(=O)O)cc2)cc1	1857549349	OSXCJVNWIQKXHW-QHCPKHFHSA-N	523.611	3.441	0	1	KGAF	
O=C(CNC(=O)[C@H](c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)CCC(F)(F)F)NC1CC1	1857582739	DTLRWTWWBBABSY-LJQANCHMSA-N	544.552	3.301	0	1	KGAF	
N[C@](O)(CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](C=C(Cc4ccncc4)C4(CCCC4)[C@@H]3CCCCCC13CCCC3)C(=O)O2)C(=O)N[C@H](O)C(=O)O)C(=O)O	2356296427	LXRHXPMDQMXYIJ-NRXBWNNQSA-N	768.930	3.310	0	1	KGAF	
COc1cc(C2(CO)CCCC2)c2c(c1OC)O[C@H]1c3c(cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3-c3ccccc3)OC[C@@H]21	2356380522	IZQJINNLBRLCIJ-BZYSOXTQSA-N	650.677	3.056	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](Oc2c(C(C)C)cc3c(c2O)[C@@]24CC[C@@](O)(OC2)C(C)(C)[C@@H]4C[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356563601	KJSXTSKECSXGTJ-OXWRRBOBSA-N	720.765	3.378	0	1	KGAF	
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](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H]7CC[C@]65O[C@@H]5NC(=O)C[C@@H]57)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O	2356573336	KALLBFLAZMGDIU-GLXBAAEBSA-N	763.966	3.264	0	1	KGAF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@]4(C)[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]45C)[C@@]3(C)CO)O[C@@H]2CO)[C@H](O)[C@H](O)[C@@H]1O	2356610038	STXDSCYYKKEUSA-UYDIOBCWSA-N	797.036	3.352	0	1	KGAF	
CC(=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]1CC[C@H]1[C@]2(C)[C@@H](O)C[C@@H]2C(C)(C)[C@H](O)CC[C@]21C)CO	2356748055	QAXBECHONHXMHS-CLNOLJNZSA-N	638.883	3.297	0	1	KGAF	
C[C@@H](CCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C	2356834850	KFELZEWDYHSLIS-HNLHWDAPSA-N	795.064	3.448	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1	95571548	GHLJLHKVBJDFKH-BPYKYCOYSA-N	551.648	3.154	0	3	KGAF	
CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)N1CCCC1	201479739	UJPFEPCFONNLDX-KPURRNSFSA-N	541.645	3.350	0	3	KGAF	
COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc5c(N)nccc5cc4OC)C3=O)cc2c1	26572684	RTZPSFNQGNYELJ-QHCPKHFHSA-N	506.584	3.067	0	1	KGAF	
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN(C)C)c(Cl)c(=O)oc3c2C)OC1(C)C	26728208	BNLDPGBKNUNMHV-WJKQRCEYSA-N	579.046	3.447	0	1	KGAF	
CSN(C(=O)COc1nccc2ccccc12)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1CSC[C@@H]1C(=O)NC(C)(C)C	28455962	IVIXSDOUKIZCHJ-RSPDEVONSA-N	667.854	3.013	0	1	KGAF	
O=C(Nc1ccc(Br)cc1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(CCN2CCCCC2)C(=O)[C@H]13	38147192	WKUAZJHWQDLJKW-YVXTWPRQSA-N	585.543	3.473	0	1	KGAF	
NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2cccc(C(F)(F)F)c2)n1	43206257	YMHVLTFYXPZXNN-NRFANRHFSA-N	507.472	3.349	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N3CCN(c4ccnc(-n5ccnc5)n4)[C@H](CC(=O)NCc4ccc5c(c4)OCO5)C3)cccc12	49942599	PGJNLWRKGQTXCD-XMMPIXPASA-N	654.753	3.196	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O	64532024	IEZUTDJHDVXOKT-IUNIUWFISA-N	502.589	3.275	0	1	KGAF	
CCCCCC(=O)Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1	72175204	KBWXFPDDLFZRMG-VWLOTQADSA-N	511.533	3.011	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1	95849345	SQFHAFIJNNOCTF-FIAZIHOUSA-N	615.709	3.485	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95860920	NEJFTABTHXHYFG-JXQFQVJHSA-N	593.749	3.090	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104368582	LAUZSKAPNCTVQU-SXOMAYOGSA-N	614.143	3.427	0	1	KGAF	
Cc1c(N2CCN(Cc3cccnc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	116980067	FVZPZOZXDICYOJ-MHZLTWQESA-N	546.622	3.062	0	1	KGAF	
CC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@@]21C	118919709	KLTBPPZMCKDFRK-KNSPFVISSA-N	612.804	3.008	0	1	KGAF	
CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3F)n2)CC1	204749816	XWYLXIOTEUAQJL-UHFFFAOYSA-N	523.594	3.323	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]2CC[C@]13C	255261195	QMYWPOINIAPWPV-UYKNDLISSA-N	748.951	3.441	0	1	KGAF	
CC(C)(O)CCC(=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	255285002	YQLCUPUXBKOMCZ-LOCOHBHFSA-N	518.691	3.153	0	1	KGAF	
Cc1cc2nc(O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCN(CCCOC(F)(F)F)CC1	261125662	KEBDWLITPRZZFP-INIZCTEOSA-N	507.513	3.244	0	1	KGAF	
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nc(NC(C)=O)sc3n2)cc1C(N)=O	299834824	CLWBLMPJCULBNA-UHFFFAOYSA-N	515.548	3.364	0	1	KGAF	
CN(C)S(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1	586912921	XUEPTRJFTXHNAS-TXIUUQHYSA-N	643.803	3.210	0	1	KGAF	
COC(=O)c1cc2nc(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2cn1	586953057	MJOQCIQYFFSQOR-KTKRTIGZSA-N	592.634	3.042	0	1	KGAF	
CSc1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1	587231269	NDIKGJHXMRAADN-UHFFFAOYSA-N	659.843	3.485	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](CCc2c(Cl)cccc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283390	FKTOFFGCPIQMLR-GYXGAVCMSA-N	619.450	3.204	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCC[C@H]2c2ccc(Cl)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283839	CIBOFMWHQYAWNF-OWZDWBBCSA-N	611.043	3.256	0	1	KGAF	
CC(C)(C)C(=O)Nc1ncc(C(F)(F)F)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291335	ZQYOSSQLPFUTAC-MEHXXGFCSA-N	690.624	3.036	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c[nH]c4cc(Cl)cc(Cl)c24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292239	VMQRAFZZAGWSBP-PZXWAXCLSA-N	630.433	3.425	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC(c2cccc(F)c2)(c2cccc(F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294179	LZOORSXZDHAJSC-MKQOZEECSA-N	634.584	3.118	0	1	KGAF	
CCCN(CCC)c1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587295721	SPJWDOQMZOFLKS-QVOCDDILSA-N	621.683	3.264	0	1	KGAF	
Cc1ccc([C@]2(CC3C(=O)CC(C)(C)CC3=O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587312411	OPKZXIQPPSOVTN-UYKUIOIFSA-N	688.726	3.064	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2OCc2cnc(Cl)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587318353	IEXGFXPNNBIZEL-CVIZDBQZSA-N	670.092	3.326	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12CCCN(Cc1ccccc1)CC2	961949119	JCOIVNQTHRFBHE-NGCAANIMSA-N	554.691	3.260	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1	1772628438	JFPVABWUQNRDDL-VBOOUTDYSA-N	676.869	3.185	0	1	KGAF	
CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)N[C@@H](C(=O)NCCN(Cc2ccccn2)Cc2ccccn2)c2ccccc2)CC[C@@H]1CNC(=O)c1ccccc1	1857553439	YEVVNGCYGSNANK-ZQPSMAKISA-N	801.993	3.135	0	1	KGAF	
N=C(NNc1nc(Cl)nc(=Nc2cccc(S(N)(=O)=O)c2)[nH]1)NS(=O)(=O)c1ccccc1SCc1cccc(C(F)(F)F)c1	1857631764	XSTTZTBEBZQFGK-UHFFFAOYSA-N	688.139	3.479	0	1	KGAF	
CO[C@@]12c3c(C)cc(O)c4c(=O)n([C@H](CC(C)C)C(=O)O)cc(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O	1911584378	LPYZNRUFCNKPBN-CHSAHYMRSA-N	659.644	3.222	0	1	KGAF	
COc1cc([C@@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@@H]2COC(C)=O)ccc1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356476152	BVKLRJRBEWRCFB-KUOOSYEVSA-N	774.769	3.442	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC1=O	2356562028	NSZUJVVKWIRXHM-DBTBQWTISA-N	850.074	3.036	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@]2(OC(=O)CC(C)C)O[C@H](COC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@@H]2OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356674000	YMRWZFPYZFEZPK-KXMUOSGVSA-N	832.890	3.233	0	1	KGAF	
COc1cc2cc(c1)NC(=O)C[C@H](O)[C@H](C)C[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2	2356700550	AMXYRISNWVYNNP-BZWVXPTMSA-N	502.608	3.308	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)CC(=O)N2	756031	QOLBEWBRCWAUOW-SSEXGKCCSA-N	540.664	3.347	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	756057	GBZICNBNOOJLES-VSGBNLITSA-N	548.684	3.104	0	1	KGAF	
CC(=O)Nc1nc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)c(C(C)C)s1	26264264	XIYOGORVLURGAG-UHFFFAOYSA-N	556.693	3.088	0	1	KGAF	
CCCC[C@H](NC(=O)O[C@@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O	28455905	AQMZQDJVQGMOQG-UFYCRDLUSA-N	545.612	3.082	0	1	KGAF	
Cc1ccccc1S(=O)(=O)N[C@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1	36088888	MQPIEJGFUCJWGT-GGAORHGYSA-N	524.624	3.024	0	1	KGAF	
CCCCCC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCCN(C)C	43554320	CPIYZAPNQAZLNF-KBARMUAMSA-N	508.729	3.145	0	1	KGAF	biogenic
COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccc4c(c3)OCO4)o2)c(Cl)c(N(C)S(C)(=O)=O)n1	49949689	ZAIRTLMYENNEGG-NGUAWCRTSA-N	607.133	3.435	0	1	KGAF	
COCC(=O)NCCCCNc1nc(NCc2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc2n1	82118526	PNNFJAUMHBZSOZ-UHFFFAOYSA-N	513.595	3.231	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	95613638	WPCFURQHDKJTAG-GGLFUXGFSA-N	846.035	3.493	0	1	KGAF	
O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1	95677468	IBEFNTNFDPOULD-CDHQVMDDSA-N	505.395	3.026	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C(=O)Nc2cccc(F)c2)CC1	95796378	ZPTMAJCPZVQQQA-AREMUKBSSA-N	579.673	3.100	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)Cc1ccccc1	95835446	CUAGWGKXWFAKJE-WZOHSFFVSA-N	503.603	3.081	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95847498	UCZKSCNKTZTGQZ-RRQZXNHTSA-N	623.775	3.098	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@@H]2CO)cc1	95905971	JWVVFDDRMVPVTB-ZLGUVYLKSA-N	501.432	3.195	0	1	KGAF	
CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ncccc1C	96270486	IQIZXIDSFRBNHY-CBQOVEMMSA-N	502.059	3.214	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2(Cc3ccccc3C2)[C@@H]1C(=O)N[C@H](CC1CCC1)C(=O)C(=O)NC1CC1	96939031	AQYYJZAJJJAMNQ-CSOFTRQRSA-N	753.945	3.205	0	1	KGAF	
O[C@@](CN1CCN(CCCSc2nnc(-c3cccc(F)c3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F	103237423	OTANZFQBBQSWGU-SANMLTNESA-N	559.618	3.433	0	1	KGAF	
Cn1c(=O)n(CC(=O)N2CCN(c3scnc3-c3nc4c(Cl)cccc4[nH]3)CC2)c2ccccc21	143701132	GCVYTRNWUUIZHL-UHFFFAOYSA-N	508.007	3.342	0	1	KGAF	
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC)ncc2Cl)c1	144226460	BMMHTJXCXNYDDS-UHFFFAOYSA-N	538.008	3.391	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	165629516	HFSJNTOBIJVNPJ-PKTNWEFCSA-N	689.876	3.023	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@](C)(Cc1ccccc1)NC(=O)OC(C)(C)C	169713263	ASEFDWGOBWNUTF-OTNKBPJOSA-N	826.045	3.482	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccccc2N(C(=O)CCOC)[C@H]1C	210481243	UFQKCWATIVDCEZ-JVAKCPTJSA-N	532.641	3.246	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2C=CCNC1=O	253680384	ZCVVZKAOSRUGRG-FRXPANAUSA-N	584.717	3.127	0	1	KGAF	
CC(=O)O[C@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@]5(C)[C@@H]6CC=C7[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@@]7(C)[C@]6(C)CC[C@H]5[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1OC(C)=O	255286031	YWTUZIXCNQDLDQ-BNXJCKARSA-N	967.156	3.126	0	1	KGAF	
CCN1C[C@@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@]7(OCO[C@@]57[C@@H]6OC)[C@H](C[C@H]32)[C@@H]14	504174917	PIUDCIPLFBTYSP-QUGNOQRGSA-N	596.721	3.241	0	1	KGAF	biogenic
CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4c(O)nc(N)nc4[nH]3)c2o1	587185988	BXJUUDRFCMZMHI-UHFFFAOYSA-N	530.124	3.509	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(Cl)cnc(Cl)c2[nH]1	587230605	GAVMAUCHABJENI-UHFFFAOYSA-N	683.627	3.465	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCc1ccccc1F	587292917	DYCQSAUUOWFHPL-BGQHGEOJSA-N	676.646	3.364	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC(C2CCCC2)(C2CCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311276	QIYMTIFRZRIKSO-SJDVEICGSA-N	582.646	3.015	0	1	KGAF	
CC(=O)N1CCN(S(=O)(=O)c2cnc(-c3ccc4c(c3)CC[C@H](C)N4C(=O)c3ccc(O)cc3O)c(C)c2)CC1	653675508	GTPCNCNWJUFVEI-IBGZPJMESA-N	564.664	3.303	0	1	KGAF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21	962634375	JVDFKLZMBINPDB-ZKJMXYJYSA-N	666.690	3.136	0	1	KGAF	
O=C1C[C@]2(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c2ccc(Br)cc2O1	963701786	JBTZEDXOODMDFO-BCQCSXDESA-N	551.393	3.034	0	1	KGAF	
CN1C(=O)S/C(=C\c2cc(OCc3cnc(S(C)(=O)=O)nc3Cl)c(O)cc2Br)C1=O	1857566634	CHEZMHSOHPNLFN-PQMHYQBVSA-N	534.797	3.247	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3ccccc3)cc21	1857580832	JILLAHCFROCNMG-IZZNHLLZSA-N	507.656	3.497	0	1	KGAF	
CC=C(CNCC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)[C@@H](CO)Cc1ccc(=N)[nH]c1	2356295676	IFQKOZVIIKGFSV-RBMCBKEZSA-N	645.709	3.183	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OC[C@H](C)[C@](C)(O)C(=O)O[C@H]2[C@](C)(O)[C@@H](C)[C@@H]3OC(C)=O)OCO4	2356399672	DDHWPIHUAUHIEM-BJINDUDYSA-N	588.606	3.477	0	1	KGAF	
CC[C@@H]1C[C@H](C)[C@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)C=CC=CC[C@H](C)OC(=O)C[C@H](O)[C@H](OC)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O	2356537896	KHMFVGCYAPJHTA-RDQKFJRBSA-N	829.082	3.146	0	1	KGAF	
CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC[C@@H]2C=CCCC(=O)[C@H](C)C[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@@H](OC)[C@H]3O)[C@H](C)C=CC(=O)O[C@@H]2C)[C@H]1OC	2356629143	RQWDUKIJTQJQTG-CGVVCKJPSA-N	670.837	3.356	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)[C@H](OC(C)=O)C1=C3[C@H](OC(C)=O)C(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@@H]12	2356742220	BWCSGOWTJYZFLM-JIIFQLNHSA-N	744.787	3.493	0	1	KGAF	
C[C@@H](C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CCOS(=O)(=O)O	2356833859	KKOSQHIIKZYZAN-UBLVNMBASA-N	530.724	3.101	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95567608	MJYNLHWFXPCVJP-OSWQYVSFSA-N	570.643	3.014	0	3	KGAF	
Cc1cccc2c1NC(=O)CN([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)C2=O	786741	YHTUJPCQUNQCPY-DFHRPNOPSA-N	520.674	3.209	0	1	KGAF	
COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)c(OC)c4)cc3o2)cc1	14980340	MLDHFNNJFGENAK-UHFFFAOYSA-N	562.531	3.090	0	1	KGAF	
O=C(OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C[C@@H]2CC[C@H](C1)N2	34638237	VZTDQEWJIVUVPC-XAPVIXHLSA-N	510.056	3.004	0	1	KGAF	
CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)CC(C)C)CC3)s2)cc1	44406149	BMHIZVXENVBSST-JOCHJYFZSA-N	544.717	3.243	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1CC2(CCCC2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	49778372	OGQBSZUAEHZESX-ULDMLYOQSA-N	752.954	3.395	0	1	KGAF	
Cc1cc(F)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O	49889577	CCRMGTSJDCJISE-RIQJEONASA-N	649.785	3.364	0	1	KGAF	in-vivo
C[C@@H]1CN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC[C@H]1CNS(=O)(=O)C(F)(F)F	64527021	KXVJNLDVYFFXNH-WBVHZDCISA-N	597.634	3.103	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccccc1)C(=O)N2	82166589	ZEIODLFJEUGKAX-HNPKZYAISA-N	530.669	3.174	0	1	KGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)COCc1ccccc1)CC3	82200936	DKCIQXGWYYDQJT-IBGZPJMESA-N	531.613	3.248	0	1	KGAF	
C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82213301	GBWOQXMRGHIUNU-MZBJOSPHSA-N	539.673	3.284	0	1	KGAF	
COc1ccccc1OCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)C(C)C	95594992	RPOYYSONLSKNCC-PNZZBEOWSA-N	665.813	3.249	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O	95709719	LZXDFTVLOGOYEP-HHJKRLRDSA-N	527.618	3.429	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95821287	YDROTQNFRPJPRD-XWXLMPLOSA-N	552.628	3.077	0	1	KGAF	
CCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccc3c(c1)OCO3)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95868819	IPIYOYYCGNBYKP-QFIPXVFZSA-N	527.643	3.138	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc4ccc(O)cc4oc3=O)nn2)CC1	103297602	YPFLKITUVHUEOM-UHFFFAOYSA-N	517.633	3.209	0	1	KGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CNC(=O)OCc2ccccc2)C1	104594362	LQPUUQVJZGUEQC-HZFUHODCSA-N	578.710	3.134	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4nccc5ccccc45)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105114377	UVWMHORFVWPWTM-JOCHJYFZSA-N	555.639	3.238	0	1	KGAF	
COCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccon4)cc3)c2C1=O	142190459	OJDWFUQQPGTBKN-KRWDZBQOSA-N	551.604	3.260	0	1	KGAF	
CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C	150592059	UIUWSHIRBDIYGM-LUEJTBSOSA-N	654.874	3.472	0	1	KGAF	
NCc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(CN)cc5)CC4)CCC3)CC2)cc1	150597493	MYOWXFMSAIUPOT-UEOVJWFCSA-N	692.862	3.323	0	1	KGAF	
NCCCC[C@@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](CCCCN)NC[C@H](Cc1c[nH]c2ccccc12)NC[C@@H](N)Cc1ccc(O)cc1	150600675	WECZCZONCFRTLO-FQEQRRFLSA-N	936.304	3.397	0	1	KGAF	
NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCOC=O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1	169701576	GOLLITFKIKKRMV-DQEYMECFSA-N	579.675	3.288	0	1	KGAF	
C[C@H]1O[C@@H](C[C@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	195250176	VXKCOWQWIMVHEX-RYHDKUNXSA-N	841.911	3.454	0	1	KGAF	
CC(=O)O[C@H]1C=C2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)C	238762058	YPWCGDRLINNRAD-HVLDEAOBSA-N	524.607	3.214	0	1	KGAF	
CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	254239120	YCZAEBFSTKVRIP-HHVXABTGSA-N	580.803	3.153	0	1	KGAF	
O=c1nc(O)n([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c2no[n+]([O-])c12	299837699	PELKBUXDIIBHCB-CTDWIVFPSA-N	572.574	3.009	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	299885345	VIRZRVSAZKOJRF-OBKNYILLSA-N	540.657	3.232	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1	299886405	XDHYUHCEHWBPRJ-ZFWHIUCFSA-N	518.658	3.432	0	1	KGAF	
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C[C@H](O)CC(=O)O)[nH]c3cc21	586890905	PQFYLICAIGGKIS-HNNXBMFYSA-N	558.499	3.360	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2ccc(Sc3ccccc3)cc2[nH]1	587220987	HLATWFVUUVBXKA-GGUMNFRJSA-N	552.701	3.207	0	1	KGAF	
COC(=O)c1cc([C@@]2(c3ccc(Cl)cc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c[nH]1	587285029	JNUXLHKHCUZREP-XLVSDDPCSA-N	714.507	3.261	0	1	KGAF	
CCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Cl)cc1OC(C)C	587285608	SBGCWAKIAWVFEL-PUJFXAHDSA-N	659.084	3.477	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(Br)ccc(Cl)c2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289000	APZQTISERSJMIJ-AHFXPXAFSA-N	653.837	3.192	0	1	KGAF	
COc1cc2c(c3c1[C@]1(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O5)c1c(O)cccc1O3)[C@H]1C=CO[C@@H]1O2	587318895	JQBMMCXXDPJZRR-JKFUFKNTSA-N	740.670	3.006	0	1	KGAF	
Cc1ccc([C@]2(c3c(N)sc4c3CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587319674	NGLCUTJRBBQQJA-XFTLHQHWSA-N	673.740	3.281	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1	587820360	CTTMTIBYYFBQLG-ZQUYJUCVSA-N	590.530	3.291	0	1	KGAF	
CC(=O)Oc1cccc([C@]2(c3cccc(C(F)(F)F)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1	963214599	KJDWPJMRDSVZNK-AOJNWGRGSA-N	524.499	3.404	0	1	KGAF	
CC(=O)O[C@@H]1[C@@]2(C)[C@@H]3CC(C)(C)C(=O)[C@]3(O)C[C@@]2(C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]21O	1772596044	CQVZLKVASZASFK-LTWODXEPSA-N	556.652	3.239	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CCC(N3CC[C@H](O)CC3=O)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772657971	XQCLVVRPSRCLFB-IBGZPJMESA-N	643.051	3.074	0	1	KGAF	
CC(=O)OC[C@H](CO)COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1	1857597775	VWLNFKJCAYYRJK-MJGOQNOKSA-N	579.071	3.120	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(F)cc3)oc3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1857751639	ISIDGGRSSAOBCF-YFTHNEECSA-N	586.521	3.061	0	1	KGAF	
CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@]3(OC2(C)C)[C@@](C)(O)C[C@@H](OC(C)=O)[C@@H](O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1	2356337027	QJYGVFKXJUMXAN-CFFCOCLWSA-N	610.656	3.000	0	1	KGAF	
COc1cc(CC[C@H](O)CC(=O)[C@@H](Cc2ccc(O)c(OCNC[C@H](C)O)c2)c2cccc(O)c2)ccc1O	2356372817	MXHRCTNISPEWHM-LQGLAIQGSA-N	539.625	3.398	0	1	KGAF	
CCCCOC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]34C)C2(C)C)[C@@H](O)[C@H](O[C@@H](OCC(=O)OC)C(=O)O)[C@H]1O	2356454689	SZEQSAPRFOQTFH-JCZPDXCWSA-N	997.182	3.292	0	1	KGAF	
CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC[C@@H]2C=CCCC(=O)[C@H](C)C[C@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@@H](OC)[C@@H]3O)[C@H](C)C=CC(=O)O[C@@H]2C)[C@H]1OC	2356629144	RQWDUKIJTQJQTG-KHMZSHECSA-N	670.837	3.356	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@](C)(O)C[C@@H](OC(C)=O)[C@H]2OC(=O)C=Cc1ccccc1	2356641675	YHGLHXPODFITQU-WXZWWJGCSA-N	692.714	3.151	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cccc(N)c3)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	5732570	JMRUILHDLBCBSY-FUJBWUKOSA-N	518.522	3.126	0	1	KGAF	
CC(C)(C)[C@H](O)CN1C(=O)N(C[C@H](O)C(C)(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1	14908074	HKNHBWLAUQVXRL-ZEABQCPUSA-N	526.718	3.482	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C	27196425	XJHMCPFZQMVQJB-MEYBDYHWSA-N	735.008	3.113	0	1	KGAF	
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3O)CC2)[C@H]1c1ccc(F)c(F)c1	27526861	FDRLNNNWCSSRPY-DEOSSOPVSA-N	543.571	3.106	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2cccc(F)c2C[C@H]1O	27564136	BOMBITCJYOGPFK-GUKBDPGMSA-N	631.793	3.006	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](C(=O)N1C[C@H]2[C@@H]([C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1	28643499	DSSRDKSTBVHGIK-ZROJVYTPSA-N	574.763	3.453	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(I)cc4)nc3)nc2n(CCC)c1=O	29227890	WGRAZIVXYYXTOP-UHFFFAOYSA-N	588.406	3.390	0	1	KGAF	
COc1cc(OC)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)O)c1	29413564	XJXZHZNBOKRBON-UHFFFAOYSA-N	501.926	3.466	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCCCN1CCCC1	82084294	VIKHRJFMNOPPHS-XMMPIXPASA-N	523.659	3.022	0	1	KGAF	
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	85531662	MYEJFUXQJGHEQK-XPVVEXQMSA-N	530.658	3.014	0	1	KGAF	biogenic,in-vitro
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C	95688935	VGEAOMRMXWKHAS-FHAGJXEFSA-N	546.690	3.411	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95818600	SBJHGJANVZLJNI-ANSQWYIGSA-N	557.644	3.437	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95836715	KTRUNVNRJNVDIN-JVAFGIKQSA-N	635.736	3.176	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1	95855361	GHSBNWVRWBOOLF-PNLZDCPESA-N	543.608	3.429	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1	95885466	GFCPJFACKGWXQD-LZFFWASXSA-N	557.496	3.306	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)CC	96300183	XLLMFVRPJDGUQS-KGWIWTGJSA-N	735.883	3.213	0	1	KGAF	
COc1ccc(Cl)cc1S(=O)(=O)N1CCS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21	114513515	BXJOIACYNKRSLC-UHFFFAOYSA-N	550.998	3.282	0	1	KGAF	
NC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(-c4ccccc4F)c3F)C[C@H]3C[C@H]32)c2cnccc12	143957845	TZXTWXDIKYFOKJ-IFZYUDKTSA-N	516.508	3.104	0	1	KGAF	
Cc1nnc(CNC(=O)[C@H](c2nc3cc(C)c(-c4ccc5c(c4)CCC(=O)N5)cc3s2)S(C)(=O)=O)o1	143974482	VPLUTIJQGHFGSO-JOCHJYFZSA-N	525.612	3.250	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[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@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150533746	ZYNCQGUPXUKGPO-AIENBJOSSA-N	887.048	3.061	0	1	KGAF	
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	169299641	NUGKYDROHPXWAX-IQXSCUCBSA-N	526.611	3.021	0	1	KGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](CN1CC2)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1	169360651	BENLNNHVUOCUNH-KHOMTPLRSA-N	510.587	3.275	0	1	KGAF	
COC(=O)[C@@H]1C(C)=NC(=O)N(CC(=O)NCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc(F)c(F)c1	169716218	VSNJJGGZANSWQT-CLJLJLNGSA-N	584.620	3.015	0	1	KGAF	
CO[C@@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	238735295	WHSKAZYBMMKTAJ-SZYNMZKRSA-N	630.687	3.474	0	1	KGAF	
C=CC1=C(C)[C@@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)[C@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O	238742269	GVQYIMKPSDOTAH-KPNMDXRMSA-N	716.744	3.149	0	1	KGAF	
C[C@H](OC(=O)c1ccccc1)[C@]1(O)CC[C@]2(O)[C@]3(O)[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C	255220320	IUXDXOFLHJPUBQ-LHOMHWAJSA-N	606.712	3.323	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]45O)[C@@]3(C)CC2)C[C@@H](O)[C@@H]1O	255286516	YZECCSRQFFQASP-LJISIWGSSA-N	502.648	3.405	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)CC(C)C)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	299811900	CYNYXSSCXJIWDI-DFSZVLPOSA-N	809.947	3.236	0	1	KGAF	
CC(C)C[C@H]1CNCCN1C[C@H](Cc1ccccc1)N(C)CCN(C)CCN1CCN(C)[C@@H](Cc2ccc(O)cc2)C1	299824586	BMIIPPUBQBUEIY-AFEGWXKPSA-N	578.890	3.346	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(C)O[C@@H](n2cc(-c3ccco3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	473157234	UHSRXZYOLVCMBB-PEYAIHASSA-N	601.553	3.028	0	1	KGAF	
COc1cc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1OC	586937630	SESDCPSGXNFZBI-GOSISDBHSA-N	539.662	3.082	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(OC(C)C)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128124	IYZIMLGYWUTHKI-BBXFGWPUSA-N	895.893	3.492	0	1	KGAF	
CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587140655	HRYQXEQWVUMYLF-OAQYLSRUSA-N	545.058	3.442	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3cn[nH]c3cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204753	SQWQTQKKIWEFKN-QJOMHNHYSA-N	571.638	3.461	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21	587219993	CAPNBQPUEVMCEP-BPJQYFMOSA-N	782.807	3.475	0	1	KGAF	
C[C@]1(CC23CC4CC(CC(C4)C2)C3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310693	JSCVUPGAOASBOC-JTCZPLJHSA-N	608.684	3.261	0	1	KGAF	
CC(C)Cc1cccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587311262	QDHULOCTFVFQBG-NSBDNBHFSA-N	592.641	3.010	0	1	KGAF	
COc1cc2c3c(c1)O[C@]1(c4cccc(OC)c4C(=O)c4c(O)c5c(c(O)c41)C[C@@](O)(C(=O)CO)C[C@@H]5O[C@H]1C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O1)[C@@H](C2)C3=O	587427522	DGZKKODDUXQFCK-UQFFUNBDSA-N	787.815	3.021	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@H]2[C@H]1Oc1ccc(O)n1-c1ccc(O)c(-c2ccccc2)c1	587924958	CQKHFZVGRQJLFU-MXKZQLQBSA-N	578.478	3.138	0	1	KGAF	
COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2F)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963177365	JPPRFDMTNXQYAT-YCRPNKLZSA-N	503.832	3.481	0	1	KGAF	
CCOc1cc([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(Br)c1OCC(=O)Nc1ccccc1OC	963219873	URWSXWZTOWHQAY-WOVHNISZSA-N	624.492	3.444	0	1	KGAF	
C=CC(=O)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1	1772604221	MGDFIQDKDZNGBA-MHZLTWQESA-N	621.760	3.116	0	1	KGAF	
COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNS(=O)(=O)c2ccc(Br)cc2)cc1	1857575164	XTZCURDCNWNOBQ-QHCPKHFHSA-N	560.470	3.127	0	1	KGAF	
Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](NC(=O)[C@H]4CCCO4)C3)ncnn12	1857764655	MGGRWQASBLKVFY-AZUAARDMSA-N	540.550	3.393	0	1	KGAF	
Cc1c(C(=O)NCCO)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12	1857774055	WVMWCXVRAZDTJP-UHFFFAOYSA-N	550.522	3.188	0	1	KGAF	
COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(CS(=O)(=O)C(C)(C)C)nc3[C@H](C)[C@@H]2[C@H]1O	2356388223	XAPQFJUTIJQRIB-UKZGPGLWSA-N	500.727	3.308	0	1	KGAF	
CC[C@H](O)C[C@@H]1CCC[C@]2(C[C@H]3OC(=O)C=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O)[C@H](O)[C@](C)(O)CCCCCC=C[C@@H]4CC(C)(C)O[C@@]4(O)C[C@@H](O2)[C@@H]3C)O1	2356453454	ZACXIZMUUXGJHL-CEULIVKJSA-N	770.998	3.302	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](O)[C@@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)[C@@]2(C)CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]12C	2356561263	WLWKLTIIRAWGET-NEODLDFHSA-N	664.877	3.471	0	1	KGAF	
C[C@@H]1CCc2cc(OCNC(=N)N)ccc2[C@@H]1C[C@@H](CC=C[C@@H](O)c1ccc(O)cc1)S(=O)(=O)O	2356860213	UCUMKYYULLXFGQ-KMBRJESTSA-N	503.621	3.204	0	1	KGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356860221	UCVGCHGIKFWAGH-JEHDRYQESA-N	579.778	3.224	0	1	KGAF	
CCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@@]4(O)[C@H]([C@@H]5CNCN5)C(Cc5ccccc5)=C[C@@]3(O)[C@H]4O)cc3oc(-c4ccc(OC[C@@H](O)c5ccc(N)[nH]5)cc4)cc(=O)c3c2O)c1	2356873799	YIYBSLYBLNFZQF-ADYWPYIRSA-N	918.953	3.365	0	1	KGAF	
CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccccc1	72134952	XKRFSFVNBPXGNL-ZQPSKXNCSA-N	539.632	3.076	0	3	KGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCOCCO	4152525	WFCXKEJDSJZWGN-IFMALSPDSA-N	507.381	3.073	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc(OC(C)=O)cc3)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	5810252	HACZACBRPGFKJN-YBJJANMISA-N	561.543	3.469	0	1	KGAF	
CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)C(F)(F)CCCc1ccccc1	26642831	DQJAVJYAPFDZFM-DDZLNHKNSA-N	587.664	3.452	0	1	KGAF	
CCCCNC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1cc(OC)ccc1C)[C@@H](C)CC	26675525	UMASYPJHBOWLCA-LEEMKOPYSA-N	505.700	3.275	0	1	KGAF	
O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(N2CCC(Cc3ccccc3)CC2)CC1	26971078	PDFARUBJXZQYHY-UHFFFAOYSA-N	543.672	3.370	0	1	KGAF	
COc1ccc([C@H](c2ccccc2)C2CCN(CCCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1	27322851	ORHSPBYMZSXKOO-VWLOTQADSA-N	501.631	3.377	0	1	KGAF	
Cc1cc(N2CCN(Cc3ccccc3)[C@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1	35272743	DVUZLCFDNOGYKM-XMMPIXPASA-N	525.613	3.097	0	1	KGAF	
CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3[C@H](C(N)=O)CC[C@@H]3C(N)=O)nc2s1	49679417	KONORTRVEOTYPQ-PLQXJYEYSA-N	583.718	3.191	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)cc1	49942477	ORFHUHJBECIJRM-YPKYBTACSA-N	635.739	3.412	0	1	KGAF	
COc1ccc(C2=NN(CCCCNC[C@@H](O)c3ccc(O)c(NC=O)c3)C(=O)[C@@H]3CCCC[C@@H]23)cc1OC	73258797	CYDUYTLCMWZTJY-TZBSWOFLSA-N	538.645	3.434	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	95598793	KGXPZLJPTXNFCX-GNBJCERTSA-N	569.659	3.258	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@H](C)O2	95847319	HWNPXKMEKYPYHZ-GIRPNKPCSA-N	636.816	3.066	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CN(C(=O)c2ccccn2)C1	95867562	AGGYLPBOERKGHY-VWLOTQADSA-N	546.649	3.022	0	1	KGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2	95892677	PQVOHAVDCPBJEV-WSOLHVCVSA-N	558.635	3.472	0	1	KGAF	
CC(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@H]5CC6C[C@@H]4CC(O)(C6)C5)c4ccccc43)nc2)CC1	96269575	VANVYRKGPFYCRZ-IBMNWHOHSA-N	530.673	3.357	0	1	KGAF	
CC(C)C[C@@H](N[C@@H](C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12)C(=O)NCCN1CCOCC1	113882335	CZXLKXIBENLKBB-AOYPEHQESA-N	584.117	3.330	0	1	KGAF	
CCC[C@H](O)[C@H](CNCC(C)(C)C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C	114397747	BYVKUTDQYZLLAZ-PMACEKPBSA-N	531.620	3.247	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)CNC(=O)c3ccc(C(F)(F)F)cc3)C(C)=C1C2(C)C	150597395	FDHXWMWIPNDHNO-DGZPLXIUSA-N	845.817	3.013	0	1	KGAF	
O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@]21O3	169294672	WKUAZJHWQDLJKW-SNRQIKIQSA-N	585.543	3.473	0	1	KGAF	
COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC(C)CC3)C(=O)[C@H]24)c1	169314022	ZBONOCGHDMYDLK-IUBCVFBCSA-N	564.727	3.355	0	1	KGAF	
Cc1ccc2c(ccn2C[C@@H]2C/C=C\[C@H](c3ccc(CP(=O)(O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1	169366107	WYANCIQWFFQARP-JGLGYWLSSA-N	749.802	3.374	0	1	KGAF	
CCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O	205689781	GIIFECKTWKZXGU-FJXLYLFVSA-N	975.886	3.142	0	1	KGAF	in-vitro
OCC12C3[N@](Cc4ccccc4)C4C5(CO)C([N@](Cc6ccccc6)C1C3(CO)[C@H]5c1ccc(O)cc1)C4(CO)[C@H]2c1ccc(O)cc1	254026048	ZTMSAAZKKYKODV-BGZCSKGGSA-N	646.784	3.427	0	1	KGAF	
CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)[C@@H](O)CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1	255220068	IQUFGVONARBIOC-UCBKBOLHSA-N	530.658	3.119	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1	299885372	VJVKBLTVJLPNJY-KJXAQDMKSA-N	501.649	3.135	0	1	KGAF	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)C(=O)OC2	586915220	IXJAMVWAVGWRPV-JJPRUIFNSA-N	548.640	3.128	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)[C@H](C)O)cc1	586937773	UDEXGDRZHJUMRC-KCWXNJEJSA-N	606.749	3.014	0	1	KGAF	
COc1ccc(Cc2nc3cc(Br)c(F)c(F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586957347	ZIGLCGYVRJTMDD-UHFFFAOYSA-N	502.337	3.224	0	1	KGAF	
Ic1ccc(I)c(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1	587178781	LDKHCEXWUVUINN-UHFFFAOYSA-N	514.068	3.415	0	1	KGAF	
CCOc1cc(Br)c(Br)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1O	587284025	WXHWENNUJOWKOF-PSUVOVMKSA-N	740.350	3.267	0	1	KGAF	
Cc1ccc(Cl)c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)nc12	587288828	BXVLJEBXNHACIJ-SGKPZXNSSA-N	622.026	3.147	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(Cl)ccc(Br)c2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292459	YCEWSFYGWJZNSG-AHFXPXAFSA-N	653.837	3.192	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2coc4c(CSc5ncccn5)cc(Cl)cc4c2=O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587315411	QGNAANIPLOKLAA-LPXFVXHOSA-N	749.150	3.479	0	1	KGAF	
Cc1c([C@]2(c3cnn(C)c3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc(S(C)(=O)=O)c1C1=CCON1	587606665	IPCZNLCJQFNFOA-VAVYLYDRSA-N	575.599	3.324	0	1	KGAF	
COc1ccc(C)c([C@]2(CC(C)(C)C(=O)O)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1	962047275	UDSZMWUZCOSXQN-HJRZCVLXSA-N	601.700	3.440	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@@]3(OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@H](Oc5ccccc5)[C@H](C)C[C@]4(O)[C@H](OC(C)=O)[C@@]2(C)[C@H]3OC(C)=O)C(=O)C1(C)C	2356329760	LINXZMLYWAEFLT-KONBRHRASA-N	686.751	3.115	0	1	KGAF	
COc1cc([C@@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@@H]2CO[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)ccc1OC(C)=O	2356526797	MFQUSXBHUGRXAB-KUOOSYEVSA-N	774.769	3.442	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@H](CC(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)[C@H](OC(C)=O)C1=C3[C@H](O)C(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@H]12	2356575858	DKCVSLKDJKIYEB-NSCOZPEZSA-N	642.698	3.300	0	1	KGAF	
CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@H](O)[C@@H](O)[C@H]3OC(=O)C=Cc3ccc(O)cc3)c2o1	2356608960	KRKRWTYDEOYAPD-FIZQBKIZSA-N	686.666	3.393	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@H]2CC[C@@]34C[C@@]35CC[C@@]3(C)[C@H]([C@@H](C)CCC=C(C)CO)[C@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)O[C@H](CO)[C@H](O)[C@H]1O	2356707055	HTFXGXDOSNTRNI-OJBRTOISSA-N	678.904	3.478	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@@H](C4(c5ccccc5)CCCCC4)C=C[C@]32C(=O)O)ccc1O	2356825894	HGDFDLGZKWZKNO-LLKVSLANSA-N	823.896	3.457	0	1	KGAF	
C[C@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@H](O)c1ccccc1	4500072	GPUQMMIACRMZMK-NGSUXZSRSA-N	529.637	3.183	0	1	KGAF	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	5957266	QDJYTRYMUGWSRM-RPBOFIJWSA-N	534.565	3.021	0	1	KGAF	
CC(C)C[C@H](NC(=O)N1[C@@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O	13895155	ODDARQUBFJIPRJ-CVKIWWORSA-N	527.666	3.173	0	1	KGAF	
CCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1	14943525	KNRHBEZSQPGTIN-UHFFFAOYSA-N	582.775	3.418	0	1	KGAF	
CC(C)(C)OC(=O)CCN1CCN(C[C@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1	26481629	YJSLABJYIOQSLO-DEOSSOPVSA-N	535.645	3.117	0	1	KGAF	
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CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4cccc(Cl)c4)[C@H](O)CNC4CC4)cc13)N(C)S(=O)(=O)CC2	49626501	SHZHGXXCSGCUOU-UKILVPOCSA-N	545.105	3.091	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NCc1ccccc1	49942351	FQWQFMJDELOUET-FWUMCPGESA-N	667.848	3.230	0	1	KGAF	
COCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@@H]2C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]2(C)[C@](OC(=O)COC)(C(C)=O)CC[C@]32O)C1	84635034	MEFWKOYYEJJFCG-CGWGAQOGSA-N	634.763	3.379	0	1	KGAF	
COc1cccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCNC(=N)N)n(C)c4)n(C)c3)cc2)c1	84732530	IHSPRABKCBFMIM-BQYQJAHWSA-N	582.665	3.260	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[nH]2)c1)c1cc(I)cc(C(=O)N2COC[C@@H]2c2ccccc2)n1	95615793	FZSSGIILDGKZIA-OYFGVDPJSA-N	744.550	3.378	0	1	KGAF	
C/C=C/c1ccc([C@H]2[C@H](CO)N(S(=O)(=O)Cc3ccccc3)C23CN(C(=O)C2CCOCC2)C3)cc1	95661226	MCJPPFAUXBHGRT-JBWRCPJFSA-N	510.656	3.017	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2	95826464	GOLGPKZUGFBYOC-RLCGNTSFSA-N	560.651	3.344	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)CC1CC1	95832953	JHXJRFWOBYVITI-XFAGBWLFSA-N	519.639	3.188	0	1	KGAF	
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CCOC(=O)CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	96906581	RYHFBDJDFMAVMK-HYVGBNOBSA-N	518.559	3.324	0	1	KGAF	
CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CC2(CCNCC2)CNC4=O)nc2ccccc21	117693116	HXKFSSUTIFJUAV-UHFFFAOYSA-N	513.646	3.308	0	1	KGAF	
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CCOC(=O)[C@@H](C(=O)Nc1ccc2c(c1)O[C@@H](OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1	139071987	ICIKGKFLXMVVPA-QDPGVEIFSA-N	516.554	3.154	0	1	KGAF	
CN(C)CCOCC1CCN(c2nc(N3CC[C@@H](C(N)=O)C3)nc3scc(-c4ccccc4)c23)CC1	146509330	KLTBWWIMYDQNNO-OAQYLSRUSA-N	508.692	3.465	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NCC	148995594	WAWCVPQCGNEDNX-PUHATCMVSA-N	622.571	3.459	0	1	KGAF	
CO[C@@H]1/C=C(\C)C[C@@H](/C=C/C=C/Br)OC(=O)[C@@H](C)[C@]2(O)C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)[C@H](C)[C@@H](C1)O2	169289669	PEEGMFDJRIRCQO-QKXGXKBHSA-N	633.573	3.389	0	1	KGAF	
COC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@]2(O)C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O	169650627	CJRRTSUMKVNBCH-DMQNFUBZSA-N	586.634	3.239	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1	169713325	UQRLTDGJFDZWII-NZRMIDSZSA-N	797.991	3.221	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(=O)/C=C\c1ccccc1	238740651	YHGLHXPODFITQU-LGPKNWIKSA-N	692.714	3.151	0	1	KGAF	
CC(C)CCCCCCCCCCC[C@@H](C)[C@@H]1OC(=O)[C@@H]([C@@H](O)C(N)=O)NC(=O)CN(C)C(=O)CC[C@H](C)NC(=O)[C@H]1C	299829581	HRSVIAKONRDUGJ-JCKFRMSXSA-N	610.837	3.205	0	1	KGAF	
Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ncc(Oc5ccc(S(N)(=O)=O)cc5)cc43)CC2)cc1Cl	473170744	REPFMNPRIBONKB-UHFFFAOYSA-N	583.114	3.447	0	1	KGAF	
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CCS(=O)(=O)N(C)C)[nH]c3cc21	586932165	VEYHTVOJGFASAD-UHFFFAOYSA-N	591.598	3.415	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c4ccc(Cl)cc4)[nH]c3c2)cc1	586939134	ZLYHRLDOVLVQBF-JOCHJYFZSA-N	613.139	3.480	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129699	ZLBLRZJBORICCQ-QJANCWQKSA-N	921.866	3.030	0	1	KGAF	
COC(=O)c1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1F	587290681	MBZSPFQBMZCYOA-ONHYMHIXSA-N	674.630	3.230	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1ccccc1	587308184	QQSUQAATTCXFDN-BGQHGEOJSA-N	658.656	3.225	0	1	KGAF	
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CCOC(=O)[C@]1(c2cccc(C)c2C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963706571	VRNCVMVZNQWFLE-JCGRVDTESA-N	516.594	3.224	0	1	KGAF	
CNC(=O)[C@H]1c2nc(C3CCC(NC(=O)COC)CC3)nc(-c3ccc(F)cc3OC3CC3)c2N[C@H]1C	1772643199	HAALYNAEANYYCT-WZYQDNAQSA-N	511.598	3.256	0	1	KGAF	
COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CCC[C@H](N1CCN(C)CC1)C2	1772648071	FLTLUXCGVBUQLQ-PDULFCFVSA-N	552.123	3.465	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(OC)c(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O	1857604285	DRHLNSZKPFJMIB-XMSQKQJNSA-N	514.579	3.082	0	1	KGAF	
COC(=O)[C@]12C(=O)[C@@H](C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@]34CC[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O	2356317556	BGLRSZBGFHMOKT-SMJDNQFISA-N	500.588	3.206	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@H](C)CC[C@]2(CC(=O)O)Cc2cc[nH]c(=N)c2)c1O	2356433176	ZMONTROSQXDAIK-UIWKGKDMSA-N	725.836	3.288	0	1	KGAF	
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]6OC[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	2356467136	DWUOJEMDTCMWEH-KDAIXENTSA-N	750.967	3.377	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@@H]4CC[C@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC(=O)C(=CC[C@@H]65)[C@H]78)C4)[C@H](O)[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@@H](C)O1	2356509576	UNJUDVUHGWTTMH-BHTHSRDASA-N	967.112	3.373	0	1	KGAF	
CO[C@H]1C[C@](O)(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	2356563693	AJNFBXKKUJNLID-CRGDNXBFSA-N	534.690	3.459	0	1	KGAF	
COc1ccc2cc1C=CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@@H](CCN1C(=O)[C@@H](Cc1c[nH]c3ccccc13)N(C)C)O2	2356644096	RYFPVYTYFSWGBK-AWQRPMOESA-N	587.721	3.329	0	1	KGAF	
CC(C)[C@H]1C(=O)O[C@H]([C@@H](C)CCCC[C@H](C)O)C[C@H](O)[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	2356741831	UTXNSDOAIBMTMJ-VRRJBYJJSA-N	518.695	3.087	0	1	KGAF	
C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1	95570847	HKFDJFYKRXTMJU-HCQGXTGPSA-N	524.633	3.499	0	3	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cccc(C)c3NC(=O)[C@@H]2CC(C)C)cc1	786669	NEWCSEFTEMMIMT-AZGAKELHSA-N	522.646	3.002	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@@H](C)C(=O)Oc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	1546586	JESUGKJWOCLEPF-QQUHFGKPSA-N	527.470	3.086	0	1	KGAF	
CC[C@@H](C)CNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C(=O)COc1ccccc1)[C@@H](O)C(=O)O)C(C)C	28764274	PSWWSKOMFPZUDY-GDURNGGLSA-N	590.758	3.337	0	1	KGAF	
N[C@@H]1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)C1	29040624	PVXNNCDQTCGDOV-LJQANCHMSA-N	521.528	3.224	0	1	KGAF	
CC(C)(C)CCN1C(=O)[C@@H](C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCCCCC[C@@H]21	44431710	CBAWUMZXSRNJMP-SLYNCCJLSA-N	552.719	3.374	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(C)=O)C(=O)O	49650206	SXNOKYNIIHGUGV-AQDMSIBGSA-N	676.723	3.237	0	1	KGAF	
CC(C)C(=O)CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C	49772291	AGMJUPUULBHOMX-ISCWGGDJSA-N	636.867	3.194	0	1	KGAF	
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2cccc(OC)c2)C2CC2)cc(OCCOC)c1	73167232	HGUHENQPTCHQJU-DGPALRBDSA-N	526.674	3.288	0	1	KGAF	
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	80864881	VCEWFFSOGKSWLL-ZKYSQGFYSA-N	575.755	3.170	0	1	KGAF	
COc1ccccc1CCNc1ncc(C(=O)N2CCOCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1	82143601	WDLACPTWIWZFKC-UHFFFAOYSA-N	508.575	3.305	0	1	KGAF	
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(Cl)Cl)c1ccccc1	95608154	MVGWHRQCECIIFA-JCLXLRNFSA-N	805.801	3.397	0	1	KGAF	
CNCCCCNCCCCNCc1cc(CNCCCCNCCCCNC)cc(CNCCCCNCCCCNC)c1	103238956	RVJGJAFNXCBYCC-UHFFFAOYSA-N	634.059	3.064	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CSCc1ccccc1	104376204	UNUISJLXFQFOMW-FTJBHMTQSA-N	538.714	3.308	0	1	KGAF	
CC(=O)N[C@@](C)(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1	113410302	KUFVZYHBXXBBDC-CVDCTZTESA-N	607.939	3.475	0	1	KGAF	
N#CCC1(n2cc(-c3c(F)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(F)cn3)CC2)C1	118810827	LZQKJRVLKPAKIQ-UHFFFAOYSA-N	502.529	3.329	0	1	KGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC[C@@H](CN(C)C)C4)nc3n2)cc1CO	169018333	IQQFBYZQRFBXSX-PMACEKPBSA-N	506.651	3.196	0	1	KGAF	
COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3[C@H](O)[C@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)[C@H](C2)N3C)cc(OC)c1OC	169357313	GYERRJFXENPCTB-UQOSMTNKSA-N	613.660	3.126	0	1	KGAF	
CC[C@@H]1CCC[C@H](C2(OC(=O)N3C[C@H]4CC[C@H](C3)N4CCO)CC2)N1S(=O)(=O)c1ccc(F)c(F)c1	169362216	XWKRTKOWMQDAIK-FZONSQQESA-N	527.634	3.097	0	1	KGAF	
COCCN1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3Cc3cccc(-c5cnn(C)c5)c3)CC4)n2)CC1	205267927	DUJYZAINCFXLIR-UHFFFAOYSA-N	607.767	3.171	0	1	KGAF	
CO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C	253691581	GJJQYFDKLNVNHI-TYGJPGGWSA-N	507.631	3.450	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1CC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O	254018066	RNGBIRVCMGFLJR-SDHOMARFSA-N	542.673	3.246	0	1	KGAF	
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	255272783	VEFSVJGWJQPWFS-KBIRNZKSSA-N	806.987	3.031	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)CSC(=S)c4ccccc4)C3)nc(NC[C@@H](C)O)c2cc1OC	299883410	RIMJZZULBKOYPF-SJLPKXTDSA-N	541.699	3.244	0	1	KGAF	
CCOC(=O)[C@H](Cc1ccc(C(C)C)cc1)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587306445	FOUBFJMHJMOOAI-VCEAESERSA-N	678.731	3.200	0	1	KGAF	
COC(=O)[C@@H](Oc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1)c1ccccc1	587308874	PYLOPLNYVGTWLV-STBNAJDUSA-N	700.693	3.104	0	1	KGAF	
C[C@@]1(c2ccccc2C2CCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587309729	DOLQTVXOLGCMIO-ZKMUMBDFSA-N	590.625	3.079	0	1	KGAF	
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=C[C@@]4(N[C@H](C(=O)O)Cc5c4cnc4ccccc54)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	963229280	UEFIZFXOIHDBFC-ALFWQPCPSA-N	678.867	3.328	0	1	KGAF	
CC1(C)COC2(CCC3(CC2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc23)OC1	963707469	YQWRMTRFNIMNEC-ZEQRLZLVSA-N	508.615	3.257	0	1	KGAF	
C=CC(=O)NCCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1	1772608378	OOWMBJPTVIGPFX-UHFFFAOYSA-N	623.714	3.346	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@@H]3CO[C@@H]4OC[C@H]2[C@H]34)cc1	1857640798	LPOGCPBSJNMSIO-GPLHRCQASA-N	588.723	3.048	0	1	KGAF	
N=c1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)[nH]c(=Nc2cnn(C3CC3)c2)[nH]1	1857759353	VXTZJDZIRRNTKP-UHFFFAOYSA-N	524.560	3.461	0	1	KGAF	
CC=C(C)C(=O)OC[C@]1(C)O[C@@]23[C@H](OC(C)=O)[C@H]1C[C@H](OC(=O)C=Cc1ccccc1)[C@]2(COC(C)=O)[C@@H](OC(=O)COC(C)=O)CC[C@@]3(C)O	2356333648	VMQUIDZZSIFSPK-OSEGBLSASA-N	714.761	3.170	0	1	KGAF	
COc1ccc(C=C(C(=O)OC[C@@H]2CC[C@](CO)(CCO)[C@H](O)C2)C(=Cc2ccc(OC)c(OC)c2)C(=O)OC[C@@H]2CC[C@@](CO)(CCO)[C@@H](O)C2)cc1	2356337108	VTSBTHIWQORHLC-ILFHTRBHSA-N	756.886	3.310	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@@]5(CO3)[C@H](CC[C@@H]3[C@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](C)[C@H](O)[C@H](O)[C@@H]8O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]35C)[C@H]24)O[C@H](C)[C@H](O)[C@@H]1OC(C)=O	2356731018	SPFBVQWRJFUDBB-YCTLEAAXSA-N	981.183	3.164	0	1	KGAF	
CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	768200	ABTMMECOEMQSHU-AREMUKBSSA-N	594.709	3.265	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2	777831	AICHGZJAAAAXTE-MHZLTWQESA-N	540.668	3.434	0	1	KGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCOCCO	4152139	DSCQCEKSUKTZAS-GMAHTHKFSA-N	537.407	3.082	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)c1nc2ccccc2o1)C1Cc2ccccc2C1	26996621	ICSUVLPLFSKXAO-YZNIXAGQSA-N	610.667	3.421	0	1	KGAF	
CCOC(=O)COP(=O)(CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC(=O)OCC	29335534	CGOMRYMVJFLWGG-NRFANRHFSA-N	507.476	3.249	0	1	KGAF	
CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CNC(=O)c1ccccc1	49722976	BKCCBNUDADJBCR-QSXRPSNWSA-N	595.744	3.314	0	1	KGAF	
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(Cl)cc3)C1=O)N2	53246506	HKVZDSUKEXMELI-RLHIPHHXSA-N	577.084	3.493	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95856440	RBLAJUHVOYBQPD-YHGPEZAFSA-N	619.737	3.476	0	1	KGAF	
Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1[C@H]2CC3C[C@H]1CC(S(C)(=O)=O)(C3)C2	103269485	SMINQQLTXMEOEU-BRFMOOIASA-N	517.113	3.204	0	1	KGAF	
CC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1	136787366	KNEPKVBKFJCPLE-ZXDVGYGBSA-N	540.730	3.463	0	1	KGAF	
COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1OC	150534317	OMBMAJUHTNLCKP-VMXWNPCBSA-N	884.000	3.278	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC1=C(C[C@]3(C=C(Br)C(OC)=C(Br)[C@H]3O)ON1)NO2	166770195	CTECVAUGUHBYQU-BDXSIMOUSA-N	677.966	3.338	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN2CCCCC2)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O	169327803	MGRQGYRWDLGIQD-LQLHWDHISA-N	810.094	3.404	0	1	KGAF	
C/C=C/[C@@H](NC(=O)OC(C)(C)C)[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	169371289	VARMQVXHTWHHLL-FQNISQADSA-N	819.942	3.300	0	1	KGAF	
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCOc3ccc(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)cc3)=[N+]1[B-]2(F)F	170105926	HTBTZMFTRTUYPA-YPJHJDRYSA-N	697.972	3.440	0	1	KGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC[C@@H](c5nc(C)no5)C4)nc3n2)cc1CO	199640704	VAUZNTRWZKHESZ-FXAWDEMLSA-N	531.617	3.493	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)OCC/C(C)=C/C(=O)OC[C@]2(CC1)[C@]4(C)[C@]31CO1	255222417	KEEQQEKLEZRLDS-OAZFTUTHSA-N	514.615	3.343	0	1	KGAF	
O=C(CCN1CCCC[C@@H]1CCO)NC1=C[C@H]2C(=O)c3ccc(NC(=O)CCN4CCCC[C@@H]4CCO)cc3N=C2C=C1	299811410	OBHJXNYEVPQPTH-STROYTFGSA-N	591.753	3.334	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(-c4ccc(F)cc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292961	IVYWMHWSQXHYHM-HJSWHDQHSA-N	616.594	3.443	0	1	KGAF	
Cc1ccccc1-c1nc2ccccn2c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300555	AWIKMPNRTJEWRH-LQMZAZKNSA-N	652.656	3.260	0	1	KGAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@]3(C)CCC(=O)[C@@]43Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@@H]1CCC2=O	587314028	XCWAQVKGGLDBAF-WRAGUXJSSA-N	718.796	3.426	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)[C@]1(CF)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)[C@H](C)O	587329149	CVEKBHOYQIWGNB-RWYQVXDHSA-N	854.857	3.114	0	1	KGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587613253	NJRMPSVQEQPDCI-XWFZLUIHSA-N	521.956	3.140	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12CCNc1c2ccc(Br)c1F	961957086	ZAEJZJMCGJQQFO-NDIVSWGXSA-N	595.469	3.339	0	1	KGAF	
CCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)C[C@@H](C[C@@H](C)/C=C/C=C\C[C@@H]3O[C@@H](C[C@@H]3C)[C@@H](O)C[C@@H]3OC(=O)[C@]1(O)[C@@H]3OC(=O)CCC)O2	1772646283	VTRLEAAMYYAHOD-GYEBYMLBSA-N	636.779	3.452	0	1	KGAF	
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1	1772648240	YTLVMDQLZAFNOH-DYCBMTEISA-N	578.609	3.248	0	1	KGAF	
O=C1NC2(CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC=Cc2ccccc2OCCN[C@H]1Cc1cscn1	1857627880	YTPWACIDTQZOLV-SVBPBHIXSA-N	587.746	3.022	0	1	KGAF	
CC=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	2356453796	LXWLOFYIORKNSA-DRGGLHSRSA-N	622.708	3.148	0	1	KGAF	
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]3Nc3ccc(F)cc34)c3cc(F)ccc3N[C@H]21	2356554664	VFABKFCAGLDENT-IZYSNDASSA-N	700.746	3.328	0	1	KGAF	
COc1cc(C[C@@H]2CO[C@@H](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)[C@@H]2COC(C)=O)ccc1OC(C)=O	2356600740	XIPFDPVFJRXXEM-AKPNRGIMSA-N	774.769	3.201	0	1	KGAF	
C[C@H]1O[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@@]54O)C3)O[C@@H]2C)C[C@@H](O)[C@@H]1O	2356613919	CERUVRSAHAFOLZ-NWMRTZDRSA-N	634.807	3.366	0	1	KGAF	
C[C@H](CC=CC(C)(C)O)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(CO)CC[C@@]12C	2356636908	ZMDHURZBJVNEPM-GZVSQMJOSA-N	636.867	3.073	0	1	KGAF	
C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccc2c(c1)OCO2	2356747773	WGQJDHGVFDLOAU-NHGXRVPGSA-N	522.561	3.188	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(=O)cc1[C@H](NC(C)=O)CC2	2356761314	XBLUKUSXVRIKSP-NOZRDPDXSA-N	589.645	3.087	0	1	KGAF	
C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356858593	TVPOLIFUNGGLJS-QALALJGYSA-N	505.696	3.440	0	1	KGAF	
COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2CC(C)C)cc1	755944	HOFRFADFAXFZEK-AHKZPQOWSA-N	536.673	3.311	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NCc1ccccc1)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2	2491633	BLPZBWHOWFYVDH-AREMUKBSSA-N	518.658	3.423	0	1	KGAF	
COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCCCO)CC(=O)N23)cc(OC)c1OC	16043157	XMNIUZONIYFANF-RLWLMLJZSA-N	507.587	3.041	0	1	KGAF	biogenic
CCCCN(C)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28101129	FOPISODUPUNAHD-DQEYMECFSA-N	548.640	3.465	0	1	KGAF	
NCCOCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(NC(=O)c2cc3ccccc3s2)CCc2ccccc2C1	28825180	WQLGWARXJRJOIZ-WHMAPKLYSA-N	628.795	3.394	0	1	KGAF	
CCNCC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@H](CC)NC	49695307	BJUZJFHZFGNPNP-IYYUCAQOSA-N	547.744	3.144	0	1	KGAF	
O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@]2(O)C1)C(F)(F)F	71331560	ORRLBLWCMKZGKR-ZUSMLRIVSA-N	561.934	3.403	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)Cc3ccccc3OCc3ccccc3)C2)c1	82214165	PBJQZEXILNVRMI-SXOMAYOGSA-N	518.610	3.112	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95543781	KSMBSRZMXQIWHU-HFSFEAJISA-N	835.060	3.340	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O	95856573	LTGDTYHJVMKPBL-QSGNWFJVSA-N	534.742	3.324	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cn(C)cn2)CC1	95865725	MYDXTWUTUUSQRG-XMMPIXPASA-N	596.685	3.363	0	1	KGAF	
COCC(=O)NCC1CCN(c2nc(NCc3ccc(OC)c(OC)c3)c3cc(OC)c(OC)cc3n2)CC1	105135142	WAXKAVHKGCINIH-UHFFFAOYSA-N	539.633	3.255	0	1	KGAF	
CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)C(C)C)C1	143048151	NDMKPJQDMOWBHZ-TYPHKJRUSA-N	519.630	3.252	0	1	KGAF	in-vivo
Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(-n5cncn5)cc4[nH]3)C[C@H]2C)n1	143724450	OEOHNTRTGVOMDH-CYBMUJFWSA-N	571.593	3.232	0	1	KGAF	
NCCCC[C@@H](CN[C@H](CN[C@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1	150591581	WWYKTPCLWFOTES-RYICAFHUSA-N	948.267	3.440	0	1	KGAF	
Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CNC(=O)CC(C)(C)C)NC(=O)c2cc(C)on2)cc1	169326842	VZSRBQQJEDAXLA-BDYUSTAISA-N	575.710	3.376	0	1	KGAF	
CCCC(=O)[C@@H](C)[C@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@H]3OC[C@@H](O)[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4OC(=O)c4ccc(OC)cc4)[C@@H]3OC(C)=O)[C@@H](O)[C@]21C	169358895	RRPSBWSRMLRXIK-DUNWQTNISA-N	844.992	3.244	0	1	KGAF	
NC(N)=NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(Cc2cc(F)cc(Cl)c2)C1=O	206885158	VHKRXIDKQSHFJJ-JWQCQUIFSA-N	539.055	3.175	0	1	KGAF	
CC1=C[C@H]2O[C@H]3C[C@H](OC(=O)/C=C\C=C\[C@H](OCCC4=CC(=O)OC4)[C@H](C)O)[C@](C)([C@]34CO4)[C@@]2(COC(=O)/C=C(\C)CCO)CC1	255264167	SBZMQFWYHDOLHG-CWQJADRUSA-N	642.742	3.195	0	1	KGAF	
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1O	257394167	CEMJRABGGWOEJQ-RKNFINBCSA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
C[C@@H](OC(=O)[C@H](C)NC(=O)c1ccccc1)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	473114390	NKPVRTWQORIERS-ROUUACIJSA-N	594.596	3.140	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](n2cc(-c3cccs3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	473153927	DEIHHEDRUIIPQW-UJXZVUBVSA-N	617.621	3.496	0	1	KGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2cncnc2[nH]1)OCc1ccccc1	587226270	WGMPLULRWNOSKO-IZZNHLLZSA-N	577.645	3.234	0	1	KGAF	
Cc1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1C	587231563	SGLQFCKEQOFGRI-UHFFFAOYSA-N	641.803	3.380	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Cl)cc1OC(C)C	587285235	PLOUDWJWVHOOIZ-RHDLFITASA-N	645.057	3.086	0	1	KGAF	
Cc1c(Cl)cccc1-n1cccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286134	XEFHFMSDNNRKRE-PUJFXAHDSA-N	636.053	3.390	0	1	KGAF	
CC(=O)N(c1nc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cs1)c1cccc(C)c1C	587322640	WKKUUMUZAJFJGO-CUOCVEGISA-N	690.727	3.395	0	1	KGAF	
COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587759378	KQSQYGOZPCASAR-BIAONLRJSA-N	589.462	3.435	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@H]2[C@@H]1Oc1ccc(O)n1-c1cnc2cc(Br)ccc2c1	587940192	NHKPZCNVJQXERE-LEJSXIJDSA-N	616.325	3.076	0	1	KGAF	
O=C(NCCCN1CCOCC1)c1cc([C@]2(c3ccc(F)cc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c[nH]1	962968483	OOFQZLROJCONHJ-FIPFOOKPSA-N	577.003	3.428	0	1	KGAF	
NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCC(C(F)(F)F)CC2)C(=O)[C@@H](O)CO)c1	1772588593	GCPYWVYLXDTFNN-TVXVLGLQSA-N	525.612	3.046	0	1	KGAF	
C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CCC=CC[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1	1857742288	HKFDJFYKRXTMJU-GRAQQIFLSA-N	524.633	3.499	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)C=C(C)C(C)C)[C@@]4(C)[C@@]5(O)CC[C@]4(O)C(C)=O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O	2356486292	MLLPVUCVZHUKDX-BSZBVESQSA-N	764.950	3.400	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(C)=O)[C@H](OC(C)=O)[C@]12O)[C@@H]1[C@H](C[C@@H]3C)[C@]1(C)COC(C)=O	2356529944	XMPGMPGSZRUCAL-QYIDLJGGSA-N	572.651	3.017	0	1	KGAF	
CON1C(=O)[C@]2(C[C@H]3[C@@H]4CO[C@@H]2C[C@@H]4[C@@]2([C@@H](C)C[C@@](C)(O)C4=N[C@@H]5C[C@]6(C(=O)N(OC)c7ccccc76)[C@H]6C[C@H]4[C@H]5CO6)O[N@@]32)c2ccccc21	2356544481	QNSZKXIWPRPXNZ-PBPSWPRQSA-N	696.801	3.455	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)O[C@H](CO)[C@H](O)[C@H]1O	2356621012	LLRVTRDXVLZGTJ-LHDRRCOKSA-N	795.020	3.135	0	1	KGAF	
CCCCC[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)[C@H](C)CC	2356703978	CRIAYTZRPXXKCY-YTPMLRPNSA-N	534.606	3.090	0	1	KGAF	
CCCCCC[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@H](O)[C@H]1O)Cc1cc[nH]c1	2356834814	KEXPPECJEUEPRT-PWBXNOORSA-N	721.804	3.289	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1	59796530	DYVXSQWVYLBPCB-DDIQADRFSA-N	574.634	3.081	0	3	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccccc4)cc3)[C@H](CC(C)C)C2=O)nn1	72141925	WKPNWAUXRIOIHK-HHHXNRCGSA-N	555.701	3.155	0	3	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NCc3ccccc3F)C2)cc1	169358782	POVLDDOGIROERE-WDYNHAJCSA-N	636.699	3.157	0	3	KGAF	
O=C(c1ccco1)N1CCN(c2ccc(=O)n(CCCCCN3CCN(c4ccccc4Cl)CC3)n2)CC1	26186009	OBOGYKVWLPQVDO-UHFFFAOYSA-N	539.080	3.445	0	1	KGAF	
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)(C)C	26257217	GYCBDZKROMUPOU-KJHMZRPRSA-N	659.894	3.240	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C	26490113	PACREYHQMKNGGT-HRQLRHNCSA-N	710.917	3.397	0	1	KGAF	
CN1CCC[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O	28002865	SNOAGTBFNMJEBZ-MZBLVXSRSA-N	652.837	3.258	0	1	KGAF	
O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccncc1)N1CCC(CCF)CC1	36093432	HVEWIOIUIVIDHA-IGKIAQTJSA-N	555.676	3.110	0	1	KGAF	
COc1cc([C@@H]2SC[C@@H]3C(=O)N4[C@H](CS[C@@H]4c4cc(OC)c(OC)c(OC)c4)C(=O)N32)cc(OC)c1OC	43569710	BSESKALUIYIAGI-VGBRCYPISA-N	562.666	3.337	0	1	KGAF	
O=C(CN(c1nc(Cl)nc2[nH]cnc12)C1CC1)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	49757060	ZJKLNOSYFUUCPV-NRFANRHFSA-N	563.014	3.337	0	1	KGAF	
CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)[C@@H](C)C(C(=O)N[C@H](C)c2ccccc2)=C(C)N1S(C)(=O)=O	49853466	SDVIJSYVKMOBBP-BBBCUWFFSA-N	594.778	3.164	0	1	KGAF	
COc1cc2c(O[C@@H]3OC[C@H](OC)[C@H](OC)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	58487639	FCOQWUOWHWHTJP-MSNIKAHCSA-N	540.521	3.049	0	1	KGAF	biogenic
Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N4CCC[C@@H](CO)C4)c3)c2c1	66074084	ZIHYVPFFLXVPAO-VQTJNVASSA-N	525.675	3.061	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O	82235890	YKIGIAHSCXHKPL-ZODMCCGTSA-N	543.753	3.166	0	1	KGAF	
CNC(=N)N[C@@](CCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1)(CC[n+]1cc[nH]c1)Cc1ccc(O)cc1	85627035	GJTPSEJOOZGBDW-PMERELPUSA-O	550.680	3.169	0	1	KGAF	biogenic,in-vitro
CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CO)C(N)=O	95548625	OKCFBSOEXVCKNI-HCANWAGBSA-N	861.135	3.492	0	1	KGAF	
O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1=O	95605803	YZZLWFPWUQABMG-IBGZPJMESA-N	512.604	3.232	0	1	KGAF	
COc1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	95606285	YFVZDSGNSVLRAX-NUXXNWGHSA-N	842.951	3.261	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H](SC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1	95612842	PDBXLGLAXAMACN-SMKXORPWSA-N	760.999	3.200	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)C(=O)c2ccncc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95753078	ODNWKNHKBXENDA-HGPRPZRGSA-N	656.806	3.184	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)Cc1ccncc1	95834550	AGORTOPMOHYRAG-DFIYOIEZSA-N	503.603	3.081	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95845888	UVXAFLJBJDTYHD-KYTVRQNUSA-N	605.710	3.167	0	1	KGAF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1	96914847	QWMYFQFHIFPNEE-SSUZURRFSA-N	555.672	3.250	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC	104492640	IBTHDHONGGKTLP-WNVBACEGSA-N	538.641	3.332	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O)[C@H](C)CC	150663830	IALWZHJCXKDKKG-XSWNTMKESA-N	887.048	3.061	0	1	KGAF	
COc1ccc(OC)c(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c5ccco5)c5cccs5)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)c1	169359713	YHHNVRIYRGUJPP-NYUQXHRYSA-N	909.960	3.407	0	1	KGAF	
O=C(Cc1ccccc1CO)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3CO)s2)s1	169697962	OFAQTNHIUZIPKK-UHFFFAOYSA-N	584.749	3.255	0	1	KGAF	
C[C@@H]1O[C@@H](C[C@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	195250163	VXKCOWQWIMVHEX-BHFJHJHPSA-N	841.911	3.454	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	195474616	CPBZCNMRRNNNMB-JTUVPFNSSA-N	598.630	3.086	0	1	KGAF	
NC(=O)[C@@H]1CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)C[C@@H](O)[C@H](CC2CCCCC2)NC(=O)/C=C/C(=O)N1	206053517	ZUCWCMQJSSLFDY-HMJFQPJTSA-N	827.036	3.433	0	1	KGAF	
CC1=C[C@@H](OC(=O)CNC(=O)CN(C)C(=O)OCc2ccccc2)C(=O)C=CC=Cc2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O	253995044	CJURKIZWNGNDQV-KLTPTXRCSA-N	772.924	3.313	0	1	KGAF	
O=c1ccn([C@@H]2O[C@H](CO[C@@H]3CCCCO3)[C@H](O[C@@H]3CCCCO3)[C@H]2O[C@H]2CCCCO2)c(=O)n1-c1ccccc1	254081259	YBQVRHHWTGXDDA-BEDKQOHRSA-N	572.655	3.263	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@H](O)[C@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@]4(C)CC[C@]34C[C@@]43CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O	255227019	LMXZSKHOEAQAHJ-NFQADEAHSA-N	636.867	3.288	0	1	KGAF	
CCN(C)c1nccc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(=O)COC)nc4C)cc3)C2)n1	261178323	VKQWSRXJTORGDG-UWJYYQICSA-N	553.689	3.431	0	1	KGAF	
COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=C(C)c3ccccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1	299830917	ZMKRLIQLFDZOLS-CIEAOGCXSA-N	609.723	3.343	0	1	KGAF	
CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCN2CCN(C)CC2)cc1	474609686	SLTMIZZSTHKWGT-VWEWBFCZSA-N	516.752	3.170	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O	504447365	LDWWVEAXQMIFLL-JYIOINSGSA-N	570.646	3.229	0	1	KGAF	biogenic
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(Cl)ncnc4[nH]3)c2)cc1	586951911	DARMWVYVXFIWIF-CMDGGOBGSA-N	570.031	3.304	0	1	KGAF	
CCC[C@H](OC)c1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587310590	UXFPZOQCIDNQAU-RZCPZWHGSA-N	622.667	3.299	0	1	KGAF	
Cc1cc(O)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O	587360789	WKDCGNQDOQNEAP-QYVXMESNSA-N	644.604	3.304	0	1	KGAF	
Cc1c(O)ccc2c1[C@](Cc1ccccc1)(c1c[nH]c(C(=O)NCCc3ccccn3)c1)N[C@H](C(=O)O)C2	963525135	LNPTYSVHRBMVHA-QCDSWUKFSA-N	510.594	3.481	0	1	KGAF	
COc1ccc2cc([C@@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)c(OC)nc2c1	963705319	RJCBKBXBGIIPEG-URORMMCBSA-N	527.577	3.455	0	1	KGAF	
NC[C@H](O)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1	1772644111	QRDRACXRUZWUTE-KRWDZBQOSA-N	508.941	3.029	0	1	KGAF	
CC(=O)OC[C@H](C)CCC[C@@H](C)[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=C1C[C@H]3O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O	2356306370	LRSSPUDWEXUPDK-HBWZHLFISA-N	680.876	3.269	0	1	KGAF	
C[C@@H]([C@@H]1CCCCCN1C)[C@H]1C=C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C	2356515506	QWRHFFQLESYYNW-SHUDGXRSSA-N	591.830	3.088	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(C(C)C)ccc(C)c2O)[C@H](OC(=O)C(C)=CC)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@@H]1O	2356552430	QEVIDQMCJLGZGX-VKSXUMHDSA-N	664.745	3.487	0	1	KGAF	
CC(=CCc1c(O)cc(C)c(C=O)c1O)CCC=C(C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356660766	TXCSMIPLWLRCDW-AGKKLSPRSA-N	536.662	3.199	0	1	KGAF	
CCN[C@H](CCC1=C[C](N)NC=C1)COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O	2356826629	LHXIANSDLCPDDY-BGBNXGLDSA-N	598.717	3.277	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CC(=O)OCC)cc4)cc3)cc2n(C)c1=O	13678834	LCXDBQPDWJISMA-UHFFFAOYSA-N	518.570	3.228	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNCC[P@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	26656307	SYZYBPFCQPDGMW-QKDODKLFSA-N	630.679	3.092	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(N2C(=O)CC[C@H](c3ccccc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1	27311571	INGDHYBUWPVOQF-PVHODMMVSA-N	553.615	3.427	0	1	KGAF	
COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCCN(C)C)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1	27555342	QZXHATGDDANHJQ-RHAMUZCRSA-N	746.950	3.011	0	1	KGAF	
CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)NCCOC(=O)C[C@H](C(=O)O)S(=O)(=O)O	34743452	LXPYJMSGVMOMOS-QOANIYFMSA-N	521.673	3.385	0	1	KGAF	
CN(c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(CCC(=O)O)cc1	40950853	JOGPAHVMRGIBSE-LJQANCHMSA-N	508.902	3.434	0	1	KGAF	
O=C(CN(c1nc(Cl)nc2[nH]cnc12)C1CC1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	45353979	QIFZIYAOJVFHHJ-FQEVSTJZSA-N	504.978	3.446	0	1	KGAF	
CCc1ccc(S(=O)(=O)N2CCN(c3cc(OC)cc(OC)c3)C[C@H]2C(=O)NCc2ccc(OC)cc2)cc1	71319434	RSLFOJQCPRLXCM-NDEPHWFRSA-N	553.681	3.471	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95545514	QCUQUJQYIJOFEM-CUPIEXAXSA-N	812.925	3.253	0	1	KGAF	
COc1ccc(OCCN2C[C@@H]3CCC[C@H](C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC	95603651	SKHXTJALGUZKRW-OXJNMPFZSA-N	517.629	3.147	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95836521	VLQYYDYRNFNYSJ-JKSBSHDWSA-N	533.647	3.490	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O	95837776	ICZDQWJYFSSVKG-VWKPWSFCSA-N	572.606	3.461	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95853623	VPWIZKHQYUSQSD-NCXSOUSFSA-N	546.624	3.415	0	1	KGAF	
CCn1c(=O)c2c(nc(/C=C/c3ccc(OCCCC(=O)NCCCCCC(=O)OC)c(OC)c3)n2C)n(CC)c1=O	96907710	TZYHSSARPAHISC-BMRADRMJSA-N	583.686	3.124	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O	96941655	FGQBKRDUYIUKKW-ILDVOIEWSA-N	777.050	3.209	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104619621	YHVJBCBBRIMJIM-SVBPBHIXSA-N	605.688	3.296	0	1	KGAF	
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	150596598	KSJOSRXEKDJZKJ-GBGBWPTHSA-N	992.199	3.109	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O	169343976	WKJPELRXTIGDFS-CEIYSQLESA-N	790.012	3.478	0	1	KGAF	
CC[C@H]1OC(=O)/C(C)=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C	169369101	UGYMIFXFRCMDEP-FXHZPAJLSA-N	596.762	3.219	0	1	KGAF	
COC(=O)C[C@H]1[C@]2(C)C[C@]34O[C@@]5(C)O[C@@]6([C@H](OC(C)=O)[C@@]3(O)[C@@H]2OC(=O)C(C)C)[C@@H]2[C@@H](C(=O)C(C)C)C(=O)O[C@@H](c3ccoc3)[C@]2(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]6(O5)[C@]14C	169730484	WAABTQYXHWIWME-SSRXDUJUSA-N	858.887	3.039	0	1	KGAF	
O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2[C@H]2C[C@H]23)S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	195297725	VLSLCAFEPIBHBX-KVAWTYEWSA-N	509.594	3.216	0	1	KGAF	
C[C@@H]([C@@H]1CCCCCN1C)[C@@H]1C=C[C@@H]2[C@H]3CC=C4C[C@](O)(O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C	255222611	KHHQBLYQUYGHNU-YQGKYRPZSA-N	589.814	3.357	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6OC[C@H](O)[C@@H](O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1	255264494	SHGCFQDGGXDIFG-DMSQMHDLSA-N	736.940	3.133	0	1	KGAF	
CN(C)c1cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2c1	299865743	UJYQLTKLVRBKCM-UHFFFAOYSA-N	506.582	3.365	0	1	KGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(I)c2[nH]1	586936428	NFHIKAUJXVAYCV-OAHLLOKOSA-N	553.831	3.275	0	1	KGAF	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2c(O)nc(O)nc2[nH]1)C(=O)O	587257710	OUHDOVAGDKJSGO-HHRRLQASSA-N	811.927	3.439	0	1	KGAF	
C[C@@]1(c2cc(Cl)c(Cl)cc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288449	FPYGETGDGCVSRI-OQTUKKHTSA-N	623.413	3.257	0	1	KGAF	
Cc1cc(F)ccc1NC(=O)C[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587296116	ZQRDVUJMSNCTNA-QCHCXUROSA-N	687.673	3.268	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(S(C)(=O)=O)c(C3=CCON3)c1C)(c1cnn(C)c1O)CC2=O	587490912	ZZPKCJIYZFCCID-HHHXNRCGSA-N	539.610	3.280	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC	587756304	CZOOLWOTOPNMEJ-RZFZLAGVSA-N	547.381	3.240	0	1	KGAF	
COc1cc(Cl)cc([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c1O[C@H](C)C(=O)O	963685723	HWYDSKVKVGGJDZ-NHVFDXCNSA-N	569.010	3.322	0	1	KGAF	
C[C@H](O)c1n[nH]c2c1CN(C1=Nc3c(C(N)=O)cccc3[C@H](NCc3c(F)cccc3C(F)(F)F)N1)C2	1857643261	FWWMFBLDMYZUAD-KPWVOAKYSA-N	517.487	3.115	0	1	KGAF	
COc1cc2c(N3CCN(C4CCCC4)CC3)nc(N3CCN(C)CC3)nc2cc1OCCCN1CCCC1	1857649245	TWAKZTWALKYFGC-UHFFFAOYSA-N	537.753	3.320	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3c([C@]45C[C@@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@@H]4Nc4ccccc45)cccc23)NC1=O	2356430977	YBZQMAQAADAOGH-PHKZCLEYSA-N	630.749	3.119	0	1	KGAF	
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	2356495408	QTKBDFJFNUTVKR-XKNBLUMRSA-N	634.763	3.367	0	1	KGAF	
CO[C@H]1[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](O)[C@H]1O	2356681777	GMBVUGHYPBLFHG-KXYAJURTSA-N	534.690	3.110	0	1	KGAF	
CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O1	2356811108	BEFYXGMBMJSBNP-XAXKNSKKSA-N	685.907	3.319	0	1	KGAF	
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C	38139184	XHAAJLGTTUMZCL-FQEVSTJZSA-N	587.674	3.018	0	3	KGAF	
CCN1C(=O)[C@H]2CC(=O)[C@@H]3[C@@H](CN(S(=O)(=O)c4ccccc4C)[C@H]3c3ccc(Cl)cc3)[C@H]2C1=O	95601364	JVTYGUXFXUSKOW-VRIGVRMUSA-N	501.004	3.220	0	3	KGAF	
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2cc(Cl)ccc2-c2ncccc21	13641406	JOISFXBHQMBJET-BKMJKUGQSA-N	511.409	3.371	0	1	KGAF	
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)OC)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2	14966473	MNEZWRIUOPOINT-VWLOTQADSA-N	512.517	3.145	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3cccc(C4=NNC(=O)C[C@@H]4C)c3)C(=O)[C@H]3CC=CC[C@H]23)cc1OC	26153276	XIYCOQBLMCIMFX-HSQYWUDLSA-N	529.597	3.331	0	1	KGAF	
O=C(O)/C=C/c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	26491328	OMPRNQOGULTMHK-HLUDEYSFSA-N	629.658	3.219	0	1	KGAF	
CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCNc1ccccc1	26998237	JVFUMKPBUZXHML-YCVJPRETSA-N	640.579	3.279	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(OCC[C@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1	27418872	BJUYBSCMQGCMCE-XLIONFOSSA-N	611.602	3.465	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1	28763585	ZPWKVMAYCMIMPO-HCZVRZFPSA-N	683.847	3.168	0	1	KGAF	
COc1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cn(CCCN(C)C)cn4)n(C)c3)n(C)c2)cc1	28863578	YQLIWSDHYTWSMJ-UHFFFAOYSA-N	546.632	3.277	0	1	KGAF	
O=C(O)[C@@H](CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2nc3ccc(F)cc3[nH]2)cc1	34801780	LOZYBBRAEOAORI-OAQYLSRUSA-N	507.499	3.282	0	1	KGAF	
COc1ccc2c(c1O)[C@@]13CC(=O)N(C)[C@@]14C[C@@H]2O[C@]4(OC)[C@@H](OC)[C@@H](OC(=O)/C=C/c1ccccc1)C3	49784446	KOKWRSAOHLOSAI-HXHZFJGXSA-N	521.566	3.101	0	1	KGAF	in-vivo
N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1	58581013	DJNNZKJZFCRFRX-FTJBHMTQSA-N	553.729	3.036	0	1	KGAF	in-vitro
CC(=O)N1[C@H]2CC[C@@H]1CN(C(=O)OC1([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2	64528468	UPTFCSZWKUUGCL-JTOYRKQZSA-N	552.093	3.263	0	1	KGAF	
CCCCOCCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2OCC)n1	82071300	DMTHDNGRVGXZFC-FQEVSTJZSA-N	523.677	3.494	0	1	KGAF	
COc1cccc(CNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC	82197649	FFMNNUSJMBTQPG-UPVQGACJSA-N	504.587	3.043	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82199270	CIVOVLQNKXJMFN-IFMALSPDSA-N	500.592	3.437	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	82199546	NDDOMQIHBHQVLI-ZCOMDJCQSA-N	509.647	3.475	0	1	KGAF	
CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(Cl)cc1)CC3	82201011	JMSNACSEAIADHA-LJQANCHMSA-N	526.037	3.385	0	1	KGAF	
CCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3	85547479	LJHLORJKOHOIPQ-NZCKTZNVSA-N	852.968	3.168	0	1	KGAF	
C=CC1=C(C)[C@H](Cc2[nH]c([C@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O	86041559	YPLJVRLRZHFNIJ-PWUSVURUSA-N	630.698	3.124	0	1	KGAF	endogenous,in-man
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NC1CCCCC1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95610557	OUGONPIBNDBFDE-PSWJWLENSA-N	818.973	3.063	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95833101	RWCHNWIJGTXRBV-SKPFHBQLSA-N	607.776	3.398	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@@H](C)CO)C2=O	95846712	ICKGACFEFDAKAN-IUKKYPGJSA-N	567.108	3.411	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccncc2)O3)cc1	95861165	MUKJFPBMZZWRIE-CJYOKPGZSA-N	568.696	3.243	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)C(=O)c1ccccc1	104503795	QZKXMTYYZDMHSJ-JBOQNHBVSA-N	557.691	3.097	0	1	KGAF	
Cc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)OCCOCCN3CCNCC3)co2)cc1	104945581	RSRDKTHSRJWULM-AREMUKBSSA-N	552.697	3.147	0	1	KGAF	
COc1cc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)NCc4cccc(Cl)c4F)C[C@H]4C[C@H]43)c2cc1OC	143849141	IAZZUUGIEMYBDX-ZTNFWEORSA-N	528.968	3.354	0	1	KGAF	
COc1ccc2ncc(OC)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149163874	JHEPPJMJLFAYSQ-UHFFFAOYSA-N	505.575	3.177	0	1	KGAF	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O2)cc1F	195423836	IBTKQXCOBNNMMN-HLTSFMKQSA-N	588.951	3.222	0	1	KGAF	
Cc1ccc(-n2nc(C3CN(S(=O)(=O)C4CCCC4)C3)cc2NC(=O)c2cnn3cccnc23)cc1	203737636	DRFSYAZOKURDMZ-UHFFFAOYSA-N	505.604	3.147	0	1	KGAF	
COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnnc4)c3c2)CC[C@H]1C(=O)N(C)C	205036934	YANRCCJMQIGEJV-DVECYGJZSA-N	531.592	3.019	0	1	KGAF	
COCCn1cc(COCc2cn(CCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)nn2)nn1	207190048	AKVYWNXKTASVTB-HKBQPEDESA-N	767.737	3.145	0	1	KGAF	
C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CS(=O)(=O)C2(CCOCC2)C(N)=N1	207724244	LVQIQZMFZUTHBS-FQEVSTJZSA-N	515.394	3.330	0	1	KGAF	
CC(C)[C@@H](C(=O)N[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C	238761146	VQVWXDPUQDBOFU-ITDZORJBSA-N	559.711	3.470	0	1	KGAF	
C[C@H](O)[C@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C	255261094	QLHFZUMWECUDIA-LQTPUJLGSA-N	724.929	3.065	0	1	KGAF	
CO[C@H]1C[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(=CC[C@]6(O)[C@@H]5C[C@@H](O)[C@]5(C)[C@H](C(C)=O)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1	255280452	XHNBLWKMNRQEDK-LXBQSLKYSA-N	927.135	3.202	0	1	KGAF	
CC(=O)O[C@@H](C[C@H]1C=C(C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	257527689	QYJNHCJKVKCJTN-WLMXTEEFSA-N	706.870	3.203	0	1	KGAF	endogenous,in-man
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(Br)cc4[nH]3)cccc12	586938866	YZBOSZJXEMISPP-GOSISDBHSA-N	516.421	3.440	0	1	KGAF	
NS(=O)(=O)c1cccc2nc(CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12	587220254	FWGXWJIQTRVETE-IZLXSDGUSA-N	654.749	3.092	0	1	KGAF	
Cn1nc(-c2ccccc2)c2cc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc21	587319709	NQJFKQQXTYYTRC-JJCRDKLCSA-N	658.685	3.252	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587508917	GJUQNDXUTUCOSD-AZSNUBRJSA-N	767.928	3.394	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)([C@@H]2C(=O)[C@@H](O)C[C@@H](O)C2=O)N1	587709904	OPEIHTXFMJNXED-BJQDFTORSA-N	686.902	3.382	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12C[C@@H]1CC[C@H](C2)N1C(=O)OC(C)(C)C	961786085	PHGFOGYWXZGPIQ-BLHKGWBISA-N	576.694	3.135	0	1	KGAF	
CCOC(=O)[C@@]1(c2ccc(C3OCCCO3)c(F)c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963686412	KKICNJZXAAILFV-KWHBQZNLSA-N	592.620	3.181	0	1	KGAF	
COCCNC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1	1772632577	XZFFAYWJIHTJHD-UHFFFAOYSA-N	504.582	3.337	0	1	KGAF	
COc1ccc(C[C@H](NC(=O)c2ccncc2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1	1857541085	OXWSVLVYDGHASM-QHCPKHFHSA-N	510.616	3.147	0	1	KGAF	
Cc1ccc2[nH]cc(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4ccc(C)cc34)c2c1	1857595305	HNXZKPRPAISGHN-UHFFFAOYSA-N	572.710	3.304	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(F)c(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O	1857602177	FPJNPPYFWRUACH-VGOFRKELSA-N	502.543	3.212	0	1	KGAF	
O=C(N1CCN(c2ncnc3n[nH]c(Br)c23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1	1857654562	QFIDHFIZJJKSFN-UHFFFAOYSA-N	539.265	3.392	0	1	KGAF	
Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)c4ccccc4Cl)C[C@@H]3C(=O)N[C@H]3CCCN(C)C3)cc2c1	1911579306	YFGHGOMMFMPGMF-HFMPRLQTSA-N	572.131	3.149	0	1	KGAF	
O=C1CC[C@@H](N2C(=O)c3ccc(N4CC(C(=O)N5CCN(c6cccc(-c7cnc8ccc(N9CCC[C@@H]9c9cccc(F)c9)nn78)n6)CC5)C4)cc3C2=O)C(=O)N1	1911581568	KBDADBOMDMRDQP-CZNDPXEESA-N	782.837	3.458	0	1	KGAF	
CN[C@@H]1CCC[C@H](OC[C@]2(O)C[C@@]34C(=C2C(=O)O)C[C@@H](CC[C@@H]3C)[C@]42CN(C(=N)NC3CCCCC3)C=C[C@H]2CNCCO)C1	2356366292	DPBGCOPKHFFXMN-ANEPXVFBSA-N	627.871	3.357	0	1	KGAF	
C[C@H]1Cc2cc(O)cc(O)c2C(=O)O[C@@H](C)CC(=O)O[C@H](C)CC(=O)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1	2356792631	JZAARKDAHJJANM-HZMVEIRTSA-N	602.589	3.001	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N1CCC[C@@H]1C(=O)O)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C	2356816291	CZTIPXPWSQRPSH-POFDAMBDSA-N	775.004	3.310	0	1	KGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@@H]2O[C@]34CC(=O)O[C@H](c5ccoc5)[C@]3(C)CCC(=O)[C@@]4(O)C[C@]21C	2356861334	UHRURNYDVVBBBS-FWGNYRERSA-N	546.613	3.443	0	1	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCN2CCOCC2)cc1OC	4049102	TYRBGGBEWSDUFL-FYYLOGMGSA-N	518.408	3.007	0	1	KGAF	
O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2O[C@@H](/C=C/c3ccccc3)O[C@H]21	29134897	MKFWQEUQWJHBMY-BAOVVDKOSA-N	580.494	3.301	0	1	KGAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O	42833781	JXMLSDWTAOHKHP-LOAGWBBBSA-N	629.714	3.137	0	1	KGAF	
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	43510461	AMUBZPULDIMIKH-LRQIGTARSA-N	520.707	3.120	0	1	KGAF	
CC(C)(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCN(c3ccc(N4C[C@H](CNC(N)=S)OC4=O)cc3F)CC2)cc1	43532233	ROFGEVPRUMOSDU-PQCZLFTGSA-N	583.686	3.298	0	1	KGAF	
O=C(NN1CN(Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1	64553759	BSCWJOKHCNEEAL-RSXGOPAZSA-N	500.574	3.119	0	1	KGAF	
CCCCc1nc(C)c(CC(=O)N2CCN(C)CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	73258678	ROFYPCIHLWPSGO-UHFFFAOYSA-N	540.672	3.106	0	1	KGAF	
CCN(CC)CCCNc1nc(N2CCC(CNC(=O)c3cnccn3)CC2)nc2cc(OC)c(OC)cc12	82119369	SXRDGYCBCPGLGZ-UHFFFAOYSA-N	536.681	3.227	0	1	KGAF	
CCOCCN(CCOCC)C(=O)c1cnc(N2CCCC2)nc1-c1cc(OC)c(OC)c(OC)c1	82216647	MURWFBBYGBQVSX-UHFFFAOYSA-N	502.612	3.285	0	1	KGAF	
C=CC1=C(C)[C@H](Cc2[nH]c([C@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O	86041574	GVQYIMKPSDOTAH-IDOPARGSSA-N	716.744	3.149	0	1	KGAF	endogenous,in-man
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)CCCN(C)C)cn5C)cn4C)cn3C)cn2C)cn1C	95546489	UNGZWNJADIAGFE-UHFFFAOYSA-N	825.976	3.350	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95569643	QUHWMHIEAURXFS-TYPXCFOJSA-N	601.747	3.337	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104365163	MENNGRXOOGJAPK-LOSJGSFVSA-N	543.064	3.058	0	1	KGAF	
CN1CCN(c2cc(Cl)c(F)c(CNC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Nc3cn(C(N)=O)c4ccccc34)c2)CC1	148404105	OCBLTGGYNYCCMC-HXOBKFHXSA-N	574.032	3.373	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1	150561339	VNAMQVKGDZPLAI-TVAAOUNESA-N	889.089	3.359	0	1	KGAF	
CCN(CC)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	169342367	UIMNSFHMDZUYPC-NWWUHRASSA-N	573.532	3.329	0	1	KGAF	
N=C1NC(=N)N(OCCCCCCON2C(=N)NC(=N)N[C@@H]2/C=C\c2ccccc2)[C@@H](/C=C\c2ccccc2)N1	169365815	GKMZEVUPPXQNSS-WMTSXSCDSA-N	544.664	3.218	0	1	KGAF	
Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccccc3O)CC2)cn1	299828645	OGOGMCHKKXEGPD-UHFFFAOYSA-N	577.507	3.255	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(I)cc4[nH]3)cccc12	586938245	VRMYBFASZQTWPS-GOSISDBHSA-N	563.421	3.282	0	1	KGAF	
Cc1cc(Br)cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1OC(F)F	587289904	RANTXALLNXFAME-ZXBNOLAJSA-N	681.435	3.310	0	1	KGAF	
CCc1c([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2ccccc12	587314881	JUTAXICGRVUPJG-URJFHPESSA-N	604.608	3.120	0	1	KGAF	
C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317578	VWIGLUODTGJLSU-MZHXBPPSSA-N	702.709	3.107	0	1	KGAF	
COc1cc([C@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)ccc1OCC(=O)NCc1ccccc1	961954887	VTEDCXHYFDERLX-WQDXIGEJSA-N	650.732	3.171	0	1	KGAF	
CCOC(=O)C1=CNn2cccc2[C@]12c1ccccc1C[C@@H](C(=O)O)N2C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962974981	UJPSPUAMDGYWEU-MWHCCQJPSA-N	592.004	3.348	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1[C@@H](CO)O[C@H](OC(=C[C@H](C)CC(C)=CCO)CCC=C(C)CO)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356329483	FZSAVXBBXSFKRK-ZHIUODEHSA-N	582.687	3.029	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@@H]4[C@H](O)C[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](O)[C@]6(C)[C@H](C(C)=O)CC[C@@]76O)C5)O[C@@H]4C)C[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@@H]1O	2356443749	XHNBLWKMNRQEDK-BBJGYMTKSA-N	927.135	3.202	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=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@@]4(C)[C@]3(C)C[C@H](O)[C@]12CO	2356510070	MPEBNLCBBCTOHQ-YQEAZYMXSA-N	748.951	3.489	0	1	KGAF	
COc1cc(C[C@H](OC(=O)C=Cc2cc(O)c3c(c2)[C@H](C(=O)O)[C@@H](c2ccc(O)c(OC)c2)O3)C(=O)O)ccc1O	2356516445	YCXKATJNRMBGED-AYRHNUGRSA-N	566.515	3.375	0	1	KGAF	
CO[C@H]1C[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(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)c5ccc(O)cc5)[C@@]5(C)[C@@]6(O)CC[C@]5(O)C(C)=O)C4)O[C@@H]3C)C[C@@H]2OC)O[C@@H](C)[C@@H]1O	2356655985	NMHNNGLQZHGFFA-NLYCRPNUSA-N	919.071	3.352	0	1	KGAF	
CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	72128000	RQBRSEPOLLUZQO-YAWLNMRVSA-N	709.892	3.040	0	3	KGAF	
COc1cc(OC)cc(C(=O)N[C@@H]2[C@@H](Cn3cnc4c(NCc5ccccc5Sc5ccccc5CO)ncnc43)O[C@H](CO)[C@@H]2O)c1	26185064	NZMCMSLOBGCYBD-BWGQEESFSA-N	672.764	3.018	0	1	KGAF	
O=C1N(C[C@H](O)CNCCN2CCOCC2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2	28528399	RNBJHJNXUGOLGB-AREMUKBSSA-N	512.739	3.010	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCc1ccc(OCC(N)=O)cc1	29405917	KARJRQAEBOLVTM-IPZQJPLYSA-N	602.732	3.463	0	1	KGAF	
O=C(O)C[C@H](NC(=O)CN1C(=O)[C@@H](NC(=O)OCc2ccccc2)COc2ccccc21)C(=O)COC(=O)c1c(Cl)cccc1Cl	29563516	PMFJTHXWAQJWFW-VXKWHMMOSA-N	672.474	3.399	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)NCCOc2ccccc2CCCNC1=O	36160634	GATBDLOFGQKRNC-ZWEKWIFMSA-N	528.738	3.482	0	1	KGAF	
C[C@H](CC(=O)C[C@@](C)(O)C1=C[C@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132)C(=O)O	42852429	DYPIHYCSZZORMA-PVWLFGSQSA-N	528.642	3.183	0	1	KGAF	
O=C(CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(F)cc1F	49778101	RZCSXVBTRAMUPS-VMPREFPWSA-N	634.611	3.339	0	1	KGAF	
CN(Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2C)C[C@@H](O)c1nccs1	49793276	XSHMDFQMXDYBHH-JOCHJYFZSA-N	552.056	3.183	0	1	KGAF	
CC(=O)n1cc(C[C@H](NC(=O)C[C@H]2NC(=O)[C@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	49804024	NAPRVHFRCLJTHE-OHMDHAFZSA-N	730.866	3.373	0	1	KGAF	
CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccc(Cl)cc1	49867748	IQALTGXHTYVRJX-JOCHJYFZSA-N	527.906	3.433	0	1	KGAF	
COCC(=O)N(C)CCN(C)c1nc(NCCCN(C)c2ccccc2)c2cc(OC)c(OC)cc2n1	82118201	IWXYIISPQDKEQH-UHFFFAOYSA-N	510.639	3.126	0	1	KGAF	
CSCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82218340	ZLSKSWXKLZEVJV-BJKOFHAPSA-N	513.660	3.359	0	1	KGAF	
COc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCCCCCCCN)nc4ccccc4n3c2=O)cc1	84634588	DLZJVASQJDLGMG-UHFFFAOYSA-N	533.633	3.176	0	1	KGAF	
COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	95614409	AKIICXBOQMFQJH-TXSIDESJSA-N	853.974	3.269	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/N=C2\O[C@]1(C)C=C2C	95614660	FAWSRMFSJOTAOZ-SMBGJXPZSA-N	712.922	3.355	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1c(C)noc1C)O2	95663367	JIVQXSOFFQOXNC-VMPBMTGNSA-N	618.713	3.010	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95837095	GLNHPLWVCHUFHB-AZZGJVAJSA-N	592.653	3.094	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)O2	95849262	IVCWXLSTMUVHLA-MPCDZSKCSA-N	526.634	3.267	0	1	KGAF	
Nc1nc(=O)[nH]c2c1[C@@H](c1ccc(Cl)cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2	102007325	TZROBATUYWZMRJ-CYBMUJFWSA-N	502.965	3.139	0	1	KGAF	
COc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@H](CCCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1	103251278	JHKYWRMDSIQKSV-HXUWFJFHSA-N	520.977	3.442	0	1	KGAF	
COc1cc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc(OC)c1	104487280	RMKSDWVSIGGEPB-WDYNHAJCSA-N	559.663	3.321	0	1	KGAF	
CC[C@@H](COC)Nc1nc(N2CCCN(C(=O)c3ccc4[nH]nnc4c3)CC2)nc2cc(OC)c(OC)cc12	105125693	ODVAQEWEYQFVFR-SFHVURJKSA-N	534.621	3.108	0	1	KGAF	
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	150531143	ZVTDLPBHTSMEJZ-UPZRXNBOSA-N	731.844	3.144	0	1	KGAF	in-man
COc1ccc(C2=C(OCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)COC2=O)cc1	169325664	FWFKAPLWSGTEFG-UHFFFAOYSA-N	563.582	3.289	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@@H](C(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H](CC(C)C)NC1=O	238775066	DLSXAPYFZQNLPN-JBFJIUAJSA-N	652.874	3.211	0	1	KGAF	
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	255200957	BTPYUWOBZFGKAI-CHEVBCQLSA-N	620.824	3.121	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	299880142	LTNMUUMBGPAQEZ-MHBGZZOHSA-N	536.673	3.311	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	299887415	YUNXTNFTMZNEBW-ZKGSSEMHSA-N	517.667	3.097	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O	504772112	QBUIPQGZMFCACX-QODFHFCMSA-N	536.629	3.032	0	1	KGAF	biogenic
O=S(=O)(c1cc(Br)cc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1F)N1CCOCC1	587138977	BODAQKGUQKOJNV-UHFFFAOYSA-N	512.357	3.314	0	1	KGAF	
C[C@]1(c2c(Cl)cccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285789	UXEBLNBEQPFSPO-ZIUHAGMFSA-N	605.423	3.118	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Cl)ccc2OCc2cccnc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286080	PMDNSBPPXFROMG-CUOCVEGISA-N	664.063	3.265	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(-c4ccc(Cl)cc4)nc4ncccn24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286619	ROINNLGTFHZVSU-WFLBMBDUSA-N	674.062	3.000	0	1	KGAF	
CC(C)c1ccc([C@]2(c3cccnc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587301202	FNQMLJVNWHOVID-NVGCTPTOSA-N	641.673	3.358	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC2(CCC(C4CCCCC4)CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313162	TVBBQVWXZBAYEZ-BAOQJTCKSA-N	596.673	3.405	0	1	KGAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1NS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)(C1CC1)[C@@H](C2)C3=O	587448613	KLOIJRGYHUWVCU-XRHLQHRESA-N	581.607	3.034	0	1	KGAF	
O=C(O)[C@@H]1[C@@H]2Cc3nc4nc(O)nc(O)c4cc3[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21	587559517	ZARXGGMKRSAAMS-RFWXGWTQSA-N	510.506	3.410	0	1	KGAF	
COc1ccc2c(c1)[C@@]1(C(=O)[C@@H](c3ccc(OC)c(OC)c3)O2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961953315	QOPZVKNLVMYMEE-RIGKWEKSSA-N	679.726	3.350	0	1	KGAF	
CN(C)C[C@H](O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1	1772578835	BNIFWZKGIUYSMM-AWEZNQCLSA-N	505.913	3.022	0	1	KGAF	
CN1CCN(c2cc3nc4n(c(=O)c3cc2F)CC/C4=C\c2ccc(C(=O)NCCN3CCCCC3)cc2)CC1	1772588714	KFSRBZYDEHNOKP-LYBHJNIJSA-N	544.675	3.447	0	1	KGAF	
COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCCN1CCOCC1)C3	1772607404	IKDGSBWZHAOELT-HXUWFJFHSA-N	504.656	3.447	0	1	KGAF	
CC(C)(C)NC[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC[C@H](CCN)NC(=O)c1ccccn1	1772625214	CJPACKCNGYGWFE-KNAPCTFFSA-N	578.846	3.359	0	1	KGAF	
Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc(N4CCNCC4)cc3)n(-c3ccccc3)c(=O)c12	1772627250	XHCTXBOGHBBFMT-FQEVSTJZSA-N	521.629	3.416	0	1	KGAF	
COc1cc(N2CCN(CC(=O)N3CCC[C@H]3CO)C2=O)ccc1Nc1ncc(Cl)c(=Nc2ccccc2S(=O)(=O)C(C)C)[nH]1	1857551497	FTBHGWDNRQINGP-NRFANRHFSA-N	658.181	3.455	0	1	KGAF	
Cc1ccccc1-c1nnc(SCc2cn(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)o1	1857558465	GUPDPDNVDCLAMV-QHCPKHFHSA-N	510.530	3.387	0	1	KGAF	
CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)N5CCOCC5)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(CCO)C(=O)[C@H]13	2356344038	YBWSFBMTGQZOMO-BLOHFALZSA-N	512.691	3.264	0	1	KGAF	
C[C@]12C[C@@H](OC(=O)C1=O)[C@H]([C@@H]1CC[C@H]3[C@@H]4CC=C5C[C@@H](S(=O)(=O)O)CC(=O)[C@]5(C)[C@H]4CC[C@@]31C)CO2	2356404409	NBURNTZGPJGRCR-PHHKKOFJSA-N	520.644	3.291	0	1	KGAF	
CC(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@@H]4O[C@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c3o2)cc1	2356430576	OFJRVBXBHBGOTA-LIVFXCAJSA-N	584.530	3.051	0	1	KGAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O	2356674030	ZSGIZQTTWRMUOQ-HWBZODHOSA-N	795.020	3.135	0	1	KGAF	
CC=C(C)C(=O)OC(C)(C)[C@]1(CC2=C(CC(=O)N3CCC3)CNC(N)=C2)Cc2cc3ccc(=O)oc3cc2O1	2356832832	JWNBVRPQLAQUSB-PMERELPUSA-N	533.625	3.467	0	1	KGAF	
CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4c(CO)ccc5c4CC=N[C@H]5N)=C3C2)c1	2356838209	LRFFJLLPEPOOQT-JPHOQXHRSA-N	602.732	3.390	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)CC(=O)N2	756192	SQYUJJPBYVULCH-GDLZYMKVSA-N	526.637	3.038	0	1	KGAF	
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	15959356	CKWOHVUSCDADFR-HPUZDQILSA-N	530.625	3.394	0	1	KGAF	biogenic
CN(C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)Cc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C	29463822	PGDGNBSJKAXWJD-PYTKSMOKSA-N	683.806	3.136	0	1	KGAF	
CC(C)Oc1ccccc1N1CCN(CCn2ncc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2=O)CC1	49878247	XWPIZNTTXXYPQJ-UHFFFAOYSA-N	555.079	3.062	0	1	KGAF	
Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@@H](c3ccccc3)C3CCN(S(=O)(=O)C4CC4)CC3)C[C@@H]2C1	64513517	OKWRNIKRTHZKHI-REUBFRLUSA-N	551.757	3.475	0	1	KGAF	
COc1cc(NC(=O)[C@@H]2C[C@@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)CN2)cc(OC)c1OC	72129814	JPZFMWSNSVORKC-HPWVJBTOSA-N	713.854	3.009	0	1	KGAF	
CN1CCC[C@H]1CCN1CC(=O)N(CCc2ccccc2)[C@H](CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(N)=O)C1=O	73197392	IVGCRCSKSLLERP-AHKZPQOWSA-N	616.590	3.006	0	1	KGAF	
CN1CCC[C@@H]1COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82086122	KKYDWHPKYAQMEZ-IFMALSPDSA-N	507.543	3.023	0	1	KGAF	
CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2	82182287	UZYVBHBZFZZARO-GMAHTHKFSA-N	516.708	3.407	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1	82213871	AIYFEAXNAUEIOQ-BFMBIBTESA-N	505.571	3.179	0	1	KGAF	
CC(C)C[C@@H](C(=O)N[C@H](CC1CCCCC1)C(N)=O)N1CC[C@]2(CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN)C1=O	95541719	XDMNKYOSEMCCNJ-DGELEZSGSA-N	786.031	3.129	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C	95606280	DLVFMDJVJLFXDL-XWLDRXHHSA-N	860.107	3.178	0	1	KGAF	
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	95620743	HGUUEBLQXKUYIA-JNCSBJJISA-N	750.967	3.377	0	1	KGAF	endogenous,in-man
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95824585	KBGZPWAPJDTCOK-CJYOKPGZSA-N	570.687	3.303	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95835036	PNAJLPKSBCVWQH-QFWOEDSFSA-N	579.719	3.338	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@H]1CN(C)CC1CCCCC1	95855743	ICTRKSOOJQUIHO-MRJKTFCFSA-N	544.737	3.080	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC	104492626	IBTHDHONGGKTLP-BAAYYQGHSA-N	538.641	3.332	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104539771	NZXQGTOJNUKPOA-RPBOFIJWSA-N	555.672	3.465	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3c(F)cc(C#N)cc3F)CC2)C1	118803356	YPLABYJEJAJYPG-UHFFFAOYSA-N	527.539	3.201	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169301031	GDWNAJGFHLZQOE-LTPQXSLISA-N	812.018	3.091	0	1	KGAF	
CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCCCCc3ccccc3)O[C@H](C(=O)O)[C@](O)(C(=O)O)[C@@]1(C(=O)O)O2	169372170	NQKZCOPOYQXZLY-ZILAHUPDSA-N	608.681	3.154	0	1	KGAF	
NCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1	206300405	ZDQNDZXAURUSJI-XZWHSSHBSA-N	550.659	3.236	0	1	KGAF	
COC(=O)C1=C2CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@@]3(C)[C@@H]2CC[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	238763729	USJADHPCIDKVQY-ONSWMBRZSA-N	690.695	3.032	0	1	KGAF	
C/C=C/[C@H](C)CC[C@H](C)[C@@H]1C[C@H](O)C[C@@H](O)C/C(C)=C\[C@H]2O[C@@](O)(CC(=O)O1)C[C@@H](OC(N)=O)[C@H]2C	255197608	BANGRBLTEZMIJD-WLYPDXMKSA-N	511.656	3.346	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	255275221	WEMCDBGRMUDASK-ZBKPBKBGSA-N	714.915	3.290	0	1	KGAF	
CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]([C@@]2(C)CC[C@]34C[C@]35CC[C@H](O[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)C(C)(C)[C@@H]5CC=C4[C@]2(C)C(=O)O)C(=O)O1)C(C)(C)O	255280482	XICMFBNYVUYHRX-SXWVTTGJSA-N	692.843	3.115	0	1	KGAF	
Cc1nc(-c2ccccc2F)sc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293521	IXMCKCOMAZLRGF-DCQFCPOKSA-N	651.665	3.382	0	1	KGAF	
CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295246	KVGQNHPKYUVEAF-HGUDVFKESA-N	877.985	3.421	0	1	KGAF	
CC1CCN(c2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)CC1	587301747	JYQLGAHQPXLKTD-XJSBJYOESA-N	633.694	3.048	0	1	KGAF	
CC[C@H]1C[C@]2(C[C@@H](CC)N1C(=O)OC(C)(C)C)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587304573	JAPDMKZYJMNSBP-FBFWXZRMSA-N	671.740	3.223	0	1	KGAF	
CC1=C(C)C[C@H]([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@H](C(=O)O)C1	587315756	IFNZWSHFONDQMQ-PVIXDWFZSA-N	674.699	3.239	0	1	KGAF	
COCCNC(=O)c1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1	1857576332	VBTBIMRZYRGYQU-UHFFFAOYSA-N	501.678	3.373	0	1	KGAF	
CO[C@@H]1[C@H](OC(=N)O)[C@H](O)[C@H](Oc2cc(C)c3oc(=O)c(NC(=O)c4ccc(O)c(CC=C(C)CO)c4)c(O)c3c2)OC1(C)C	2356491144	DLSAJECIZNQXHR-ONJQCEQUSA-N	628.631	3.014	0	1	KGAF	
CCC[C@@H](O)C[C@H](O)CC(=O)CCc1cc(OCn2cc3[nH]cc(Cc4cc(C(N)N)ccc4CO)c3c2)c(O)cc1O	2356595686	PPJMBHNXCPTNRO-RSXGOPAZSA-N	594.709	3.220	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C3=CCCC3)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@@H](C)[C@@H]1O	2356617815	SEQQRQXLEYVBFC-DVSLVVMBSA-N	755.987	3.371	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCC(=O)N3CCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	2356763883	WQPFYXMCGVMKSG-UKILVPOCSA-N	626.776	3.135	0	1	KGAF	
CCNCOc1cc(OCCNC)c2c3c1[C@H](O)Nc1cc4c(c(c1-3)CC2)[C@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4	2356772837	KHRZYMIELPGZNK-GNUIEFIWSA-N	593.677	3.345	0	1	KGAF	
CCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(=O)O)[C@@H](C)CC)C(C)C)C(C)C	2356788963	CSHYYSZWYUXMNK-CHEIFTQDSA-N	618.816	3.446	0	1	KGAF	
C[C@@H](CCC[C@@H](C)COS(=O)(=O)O)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356804038	AAGBBYVUUYYMQU-YZMVZHGZSA-N	532.740	3.325	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O	2356817171	DIJPHAVBBAOWBD-RUXMQQABSA-N	728.976	3.088	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@H]1[C@H](C)C=C[C@H](C)C(C)C	2356825761	HFUCIIVEICGGNB-PVGRCEAWSA-N	522.723	3.060	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H](CCO)C2=CCNC(N)=C2C2=CCC4=C2[C@H](CC2=CN[C@@H](N)C=C2C4)[C@@]1(C)O3	2356852831	QTVXCKNBXZJQRZ-LQNHKDLRSA-N	708.812	3.477	0	1	KGAF	
COc1cc(CC[C@H](C[C@H](C[C@@H]2CCCC[C@H]2O)OC(C)=O)OC(C)=O)c(C2=C[C](N)NC=C2)cc1O	2356872411	UVUWPNTVJFFUPH-ONTNHIFESA-N	515.627	3.477	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(N)=O)ccc1O2	768089	TUPWGDYXTYGKEJ-GBXCKJPGSA-N	509.578	3.451	0	1	KGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	4045434	LXDHHPDQDDYPSA-OEOAZWSVSA-N	529.435	3.353	0	1	KGAF	
O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCCOc2ccccc2CN1	13537338	QZIXPYQULZYTPK-QFIPXVFZSA-N	510.038	3.389	0	1	KGAF	
N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C/C1CCCCC1)[C@@H](O)CCCC(=O)O)C(=O)NCC(=O)O	26503368	JHPQQRVMSCAIJZ-AGEFHXQTSA-N	508.681	3.427	0	1	KGAF	
CN1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1	49777570	IEPCBHZDYJWTME-QHCPKHFHSA-N	644.830	3.073	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	82165711	XNMBIRMDKQWZBR-SVBPBHIXSA-N	536.673	3.104	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82198295	WWKWMNMPQDARMI-UAXZPDKGSA-N	506.640	3.035	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1	82213860	NRECQANAGCRJLV-HVCNVCAESA-N	521.639	3.462	0	1	KGAF	
CCN[C@H](CCC(=O)O)COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O	85596616	KBKIDQQFHIUHON-UFPCDSFWSA-N	577.671	3.159	0	1	KGAF	biogenic,in-vitro
CC(C)CN(C)C(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O	95573343	XOPQRGGKQAVXBQ-XXTIZMNHSA-N	679.884	3.368	0	1	KGAF	
Cn1c(NCCN)nc2c(I)c(I)c(I)c(I)c21	95578423	QAUUNWLYGLDXDS-UHFFFAOYSA-N	693.834	3.362	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95774932	ZWCSBFNYZAQHEG-DORSKGMSSA-N	614.721	3.102	0	1	KGAF	
N=C(N)c1ccc(Oc2cc(C(=O)N3CCC(CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1	103230521	UVYYQDUXIOWSPK-UHFFFAOYSA-N	501.591	3.435	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104375795	IJCPOUIYDYORBQ-IZLXSDGUSA-N	550.700	3.494	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)[C@@H](O)c3ccccc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104607653	UTYDUDSENYHSIS-TWFYOORRSA-N	575.662	3.346	0	1	KGAF	
COc1cc2nc(NCCCNC(=O)CCOc3ccc(F)cc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105121387	XOLLORWBUKLOGJ-NRFANRHFSA-N	554.623	3.254	0	1	KGAF	
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)CCCC)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCC	105376491	DNLPJYRRMWBREC-IRRUUHFLSA-N	622.708	3.148	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169301033	GDWNAJGFHLZQOE-XKUHSTHJSA-N	812.018	3.091	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=CC(=O)O[C@H]6O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32	169302672	DBVPIKMXISBZQF-NSDYSXAISA-N	628.715	3.332	0	1	KGAF	
Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3cccc(F)c3)N3CCN=C23)nc2ccccc12	169701445	PUUKUAAIHRSDSZ-OAQYLSRUSA-N	539.619	3.082	0	1	KGAF	
CN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(CCO)c4)cc2)CC3)n1	224951733	DXLDXBDJHXQCCM-UHFFFAOYSA-N	524.633	3.000	0	1	KGAF	
COc1cc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2cc1C	587231969	YIPVQCXVUGTSSO-UHFFFAOYSA-N	657.802	3.080	0	1	KGAF	
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(COCCN)[nH]c3cc21	587245470	AGMZUZHNUMFURM-UHFFFAOYSA-N	529.505	3.457	0	1	KGAF	
Cc1ccc2nc(-c3ccc(F)cc3)c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)n2c1	587291700	AWUXCZZBPRKBHI-LQMZAZKNSA-N	670.646	3.399	0	1	KGAF	
COc1cc2c(cc1OC)[C@](C)(CSc1nnc3n1CCCN3C(C)=O)N(C(=O)c1ccccc1N)CC2	963162566	XQKUDBPKYPTCEU-MHZLTWQESA-N	536.658	3.340	0	1	KGAF	
C[C@@]1(Cn2cnc(I)c2I)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963227241	GCPKXRUGFIAPGO-KSSFIOAISA-N	574.160	3.155	0	1	KGAF	
C[C@]1(c2c(F)cccc2-n2cccn2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963730419	MOVIOLKPQUSSOF-MOMDTQCHSA-N	514.557	3.307	0	1	KGAF	
CCC(=O)O[C@H](C)n1nnc(-c2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3)cnn2C)n1	1772590759	UTFQKCKDAOKSGF-DENIHFKCSA-N	543.632	3.315	0	1	KGAF	
CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(=O)C1(C)C	1772622307	RIQACLQMPHPJFB-UHFFFAOYSA-N	528.617	3.167	0	1	KGAF	
O=C(Nc1ccc(-c2cn3c4c2=CNC(=NCCCCCCC[C@H](O)CCCC3)N=4)cc1)N1CCOCC1	1772637647	RSCAIJXVGDMQRL-DEOSSOPVSA-N	520.678	3.221	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOCC2)N=C(c2ccccn2)N[C@@H]1c1ccc(F)cc1Br	1772657365	MMVMLQCBLLOBCF-OAQYLSRUSA-N	503.372	3.224	0	1	KGAF	
CS(=O)(=O)N1CCC[C@@H](NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1	1857619092	WGMNFJAFXXXRLZ-SXOMAYOGSA-N	622.792	3.263	0	1	KGAF	
COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1	1857633441	ODQVPYNCHSLNGV-UHFFFAOYSA-N	584.718	3.455	0	1	KGAF	
CC(=O)OC[C@@]1(O)C[C@@H](CC(=O)O)O[C@@H](C=CC(C)=CC[C@@H]2O[C@H](C)[C@H](NC(=O)C=C[C@H](C)OC(C)=O)C[C@@H]2C)C1	2356427755	LPVOFIPXGVBXKO-MRJBZFHUSA-N	579.687	3.002	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@H]3CC[C@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@@]54O)C3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	2356448209	UMPSALOXRRADAP-PMFACHKESA-N	742.859	3.416	0	1	KGAF	
C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1	72139534	FFYDBYYUGXFLAF-NRFANRHFSA-N	548.669	3.215	0	3	KGAF	
Cc1ccc(NC(=O)c2[nH]cnc2C(=O)NCCN(CCNC(=O)c2nc[nH]c2C(=O)Nc2ccc(C)cc2)CCNC(=O)c2nc[nH]c2C(=O)Nc2ccc(C)cc2)cc1	95547942	VNMRVBJOJBWWIH-UHFFFAOYSA-N	827.907	3.430	0	3	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	756087	URFAZOXSVIBPLS-XZWHSSHBSA-N	570.690	3.156	0	1	KGAF	
CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)(F)S(C)(=O)=O)o4)c(C(C)C)c23)c(F)cc1F	3938413	FAYFMVHYNQOQRQ-UHFFFAOYSA-N	557.486	3.310	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O	14954127	RFUKEYSMPSCDLJ-CLFZCTPNSA-N	596.769	3.114	0	1	KGAF	in-vitro
CN(C)[C@@H](C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1)c1ccccc1	28098027	FRLZMMWFVKYCGA-RUZDIDTESA-N	511.692	3.222	0	1	KGAF	
Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)c2nc3cc(O)ccc3o2)c1=O	28757417	LVSNEVGOBCJYBF-QFIPXVFZSA-N	527.512	3.089	0	1	KGAF	
CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)O[C@@H](Cc1ccc(C(=N)N)cc1)C(=O)N2C	40401117	DZCOUWHIWPGGDX-DEOSSOPVSA-N	500.555	3.033	0	1	KGAF	
COc1ccccc1Sc1ncccc1C(=O)NC[C@H](O)CN1CCN(c2ccccc2OC)CC1	40939580	YJHCPCWXICEHSN-FQEVSTJZSA-N	508.644	3.163	0	1	KGAF	
CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CNC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O	49777904	CAPBGGGWABFJCR-ACIRYHQQSA-N	645.761	3.034	0	1	KGAF	
O=C(Cn1sc2ccccc2c1=O)NCc1cn(CC(=O)Nc2ccccc2Oc2ccccc2)nn1	73240630	OQYRGMLJPRRPNF-UHFFFAOYSA-N	514.567	3.402	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OC[C@H]1CCCN1C	82084372	ZIBYXBBIRYIMHZ-IEBWSBKVSA-N	511.069	3.026	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1	82196647	FIBVSZJIOUIRKS-VPUSJEBWSA-N	517.601	3.443	0	1	KGAF	
CC(=O)OCc1c(OC(C)=O)cc(C)c2c1Oc1c(c(C)c(OC(C)=O)c3c1[C@@H](OC(C)=O)OC3=O)OC2=O	85895018	KUJMYTLLZNRYRQ-SANMLTNESA-N	542.449	3.274	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@@]2(C)C[C@H](C)[C@H](O2)[C@H](C)[C@@H](O)[C@]1(C)O	95542279	DPMGZYJANDGOBO-XTKXPPANSA-N	687.912	3.310	0	1	KGAF	
C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95750759	QPGMDEPNDHHUAC-SFOWLQBLSA-N	691.873	3.337	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1	95782012	LNVPLDSXTNAJPQ-WUBQMYJQSA-N	709.863	3.476	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	95852470	IBLZDUIGNNNWTP-DYLHXGEVSA-N	553.656	3.102	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)c3ccncc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95859857	RWCQFJGOOHAVAK-GAKIBJFNSA-N	564.643	3.252	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C	96938996	GCYUVLWAEVVUEN-MCEBTLFFSA-N	685.822	3.313	0	1	KGAF	
CN1C(=O)C(C2=NN(c3nc4ccccc4s3)[C@@H](c3coc4ccccc4c3=O)C2)C(=O)N(C)C1=O	103202771	HGEVQUWYIRPGAZ-QGZVFWFLSA-N	501.524	3.377	0	1	KGAF	
COC(=O)c1sc(I)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@@H]1C	103298636	RRRSZGOBGIUNPM-ZETCQYMHSA-N	526.761	3.329	0	1	KGAF	
COCCCN(C(=O)c1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104450502	WWYPZKYXLODEET-GDLZYMKVSA-N	610.727	3.271	0	1	KGAF	
CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C2)cc1	104589141	RVSRYBAUMMLXLE-GMQQYTKMSA-N	551.684	3.380	0	1	KGAF	
COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2	150564559	UXPNMQCEVMBCIR-NYSUNNPDSA-N	832.135	3.232	0	1	KGAF	
CC[C@H](NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC1=NS(=O)(=O)c2ccccc21)C(=O)c1nc2ccccc2o1	150593809	PLRKBDQEMPVDDR-FPOVZHCZSA-N	660.677	3.229	0	1	KGAF	
CC(C)CCNC(=O)[C@H](C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CC[C@@H](N)C(=O)O)C(C)C	169712499	OZQSEAMBXYNTDT-STLZIBBBSA-N	865.130	3.331	0	1	KGAF	
COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)N1c1cccc(NC(=O)NCCCN2CCN(C3CCCCC3)CC2)c1	169717170	GITYCQXRPVBGSS-AREMUKBSSA-N	568.719	3.376	0	1	KGAF	
COC(=O)c1ccc(NC(=O)Cc2c(O)n(-c3cccc(OC)c3)c(=O)n2Cc2ccc(OC)cc2)cc1	169721008	CETLEVWZXFOJMU-UHFFFAOYSA-N	517.538	3.378	0	1	KGAF	
Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN(C(=O)[C@@H]6CCCO6)CC5)cc4c3)n2)c1	205651184	MTVBGFVHOKAZHN-QFIPXVFZSA-N	535.008	3.219	0	1	KGAF	
CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@H](C)OC(C)=O	238734694	NKBHDXJJPQYANN-HQOSFOKRSA-N	812.018	3.112	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3occc3[C@@H]2C)[C@@]2(C)CC[C@H](O)[C@](C)(C(=O)O)[C@]2(O)[C@@H]1OC(=O)c1ccccc1	238754837	FQVIARFFWPPJGL-IUOXXDEOSA-N	526.582	3.326	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]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]2C1	255254932	ONQHDYRCCNFVTD-OTUYMOGBSA-N	664.833	3.093	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)CC=C[C@H](C)COC(=O)N[C@@H](C)C(=O)CC=C[C@H]2C)cc1	299813204	HXGKVBIPDUANLN-CUXKYVRBSA-N	506.621	3.047	0	1	KGAF	
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]3OC([C@@H](O)C(C)(C)O)=C[C@@H](C)[C@@H]3[C@@]12C	299824201	KTGOQQJJZLHPBH-KVLJAHHMSA-N	662.861	3.452	0	1	KGAF	
CN(C)S(=O)(=O)c1ccc(OCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1	586931388	BNFVXUDBUORIAY-UHFFFAOYSA-N	573.614	3.315	0	1	KGAF	
COc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Cl	587040765	PWJXDXFJHSNCNH-VJARNRFFSA-N	509.076	3.237	0	1	KGAF	
CCCCNS(=O)(=O)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1	587139666	ORKSERWMTWDCSX-UHFFFAOYSA-N	575.482	3.231	0	1	KGAF	
CCOC(=O)CCCOc1cc(Br)ccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282677	QINPXYUKHLNBEY-LMWQPGMKSA-N	731.545	3.122	0	1	KGAF	
CCCOc1cc(Cl)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587286206	XUYYZCPALKMXCS-JQEKMVKZSA-N	645.057	3.088	0	1	KGAF	
Cc1c([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)sc2ccccc12	587319114	LCQPROFYPKWXJA-YXKJJFHRSA-N	606.649	3.334	0	1	KGAF	
CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608153	PJTDECHWDPYCAA-JYFHCDHNSA-N	511.552	3.453	0	1	KGAF	
COC(CNC(=O)[C@H]1C(=O)N2CCc3cccc(c32)[C@@]12c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)OC	963842541	YKWTVDJSDVRCGZ-HAPILALUSA-N	593.677	3.129	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H](Oc2ccccc2)[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C	1857560743	SDDMSHTWVZCZTR-XZBVMJHXSA-N	534.701	3.368	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)O)c2O)o1)[C@@H](CC)N(O)C=O	1857615204	MZINFLMNYYWSDH-YLJYHZDGSA-N	533.578	3.375	0	1	KGAF	
O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N[C@@H](CO)c1ccccc1	1857647725	MWUVKGXBEJSWSJ-QHCPKHFHSA-N	522.005	3.194	0	1	KGAF	
CC=C(C)C(=O)OC[C@@]1(C)[C@@H]2[C@H]3C=C(COC(C)=O)[C@H](O)[C@@]4(O)[C@@H](OC(=O)C(C)=CC)C(C)=C[C@]4(C3=O)[C@@H](C)C[C@H]21	2356664921	NNUPVFIXTQOMDD-ANPYZDMVSA-N	570.679	3.393	0	1	KGAF	
COC(=O)CCNC(=O)[C@@H](CC(C)C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356761435	HOFLRMFCFIGSNR-LADGPHEKSA-N	583.682	3.369	0	1	KGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	61922206	DLWWRBINVHEARI-WYEJZRMESA-N	504.587	3.145	0	3	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95570691	VOBYORIGSVTPLH-YYULODDRSA-N	576.716	3.351	0	3	KGAF	
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	256073295	MYEJFUXQJGHEQK-DPWXHBJOSA-N	530.658	3.014	0	3	KGAF	in-vitro
CCc1cc(C[C@H](NC(C)=O)C(=O)NCc2ccc(OC)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	14959598	BDYPBMLRCYCFPU-DEOSSOPVSA-N	561.591	3.069	0	1	KGAF	
COc1cccc(-c2cc(CN3CCN(c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)CC3)on2)c1	26578706	OREXFCFXJSNMOW-QHCPKHFHSA-N	523.565	3.273	0	1	KGAF	
CC(C)CCn1cc(NC(=O)c2ccnc(C(=O)Nc3cc(C(=O)NCCC(=N)N)n(CCC(C)C)c3)c2)cc1C(=O)NCCC(=N)N	27898859	SQMGNUUWIVPFIY-UHFFFAOYSA-N	661.812	3.393	0	1	KGAF	
CN(C)CCN(C)C(=O)CN([C@@H]1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1	29125640	BWBZOJZMAGJALC-XMMPIXPASA-N	675.208	3.446	0	1	KGAF	
Cc1cn(C[C@@H](CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1N1CCC(CNc2ccccn2)CC1	29406300	ANFQBFTWTAOHQK-HSZRJFAPSA-N	534.617	3.045	0	1	KGAF	
CN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O	29562087	YFWMFOWYCAFANJ-VLGXXVAQSA-N	642.845	3.062	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CCO	36190961	WRZHRSLTVLZDMT-BVEPWEIPSA-N	629.758	3.402	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O	36338637	WMMGXRCXFKMSGF-YZQQIFRVSA-N	637.822	3.110	0	1	KGAF	
CC(C)Nc1cnc(-c2ccc(Cl)c(Cl)c2)n(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nccs2)c1=O	39692795	LJLKTQRJOBRXIB-KRWDZBQOSA-N	579.514	3.125	0	1	KGAF	in-vitro
CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2OC)ncc1Br	49708521	GJBCCJLNWRJQSU-OAHLLOKOSA-N	590.504	3.345	0	1	KGAF	
CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4ccccc4Cl)sc3c2)CC1	59255277	BGMODZIUQQKLRO-UHFFFAOYSA-N	536.079	3.323	0	1	KGAF	
C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCNCC1)c1ccc(NS(C)(=O)=O)c(F)c1	60329095	NXBQAOCIJIMVIJ-CYBMUJFWSA-N	518.533	3.162	0	1	KGAF	
COc1cc([C@@H]2c3c(cc4c(c3OC)OCO4)C[C@H](COC(C)=O)[C@H]2COC(C)=O)cc(OC)c1O	71316131	CVKBCUSNCVHWLY-HMFYCAOWSA-N	502.516	3.193	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCc1ccccc1N	82089313	IYDRURIPHXBRRS-LJQANCHMSA-N	518.064	3.287	0	1	KGAF	
O=C(O)Cn1nnc(-c2cnc(OCCCOc3cc(OC(F)(F)F)ccc3Br)s2)n1	82156965	BOINOOJVPIKLSZ-UHFFFAOYSA-N	524.275	3.390	0	1	KGAF	
CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)n1	84713343	KKXSTDAEVNLADY-UHFFFAOYSA-N	510.668	3.306	0	1	KGAF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	95549013	BAKDJSLXIKPOKB-KGVZGIQOSA-N	712.962	3.117	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)/C=C\c3ccccc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]2OC(=O)c1cccnc1)[C@H]3OC(C)=O	95589251	HEBKEDIHKXTFHU-ZTCWJRADSA-N	679.719	3.367	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C	95691908	HCZWFODQKFSZHJ-WYEJZRMESA-N	508.619	3.005	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)O3)cc1	95732996	YLZPYRGVLPKCNQ-DYLHXGEVSA-N	518.614	3.073	0	1	KGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	95733298	DLWWRBINVHEARI-CEYNDMKZSA-N	504.587	3.145	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O	95754627	UMLSKRZUIZLNCO-WYEJZRMESA-N	514.667	3.158	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95834624	YJZQJXHMOOPQPU-SXMMONRFSA-N	604.129	3.175	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC1=O	95852297	ZSESPCMPWYQNLJ-STSQHVNTSA-N	521.705	3.040	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4cccc(F)c4)O[C@H](CO)[C@H]2O3)c1	95900508	GERXZWRQFCUSQI-XILASOBOSA-N	556.612	3.336	0	1	KGAF	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1	96923734	YRLOZXQSJYDRSL-SZMVWBNQSA-N	502.637	3.429	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2c(F)cccc2Cl)CC1	104286805	HMAGGRRZKBFVIG-ILBGXUMGSA-N	502.034	3.391	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1	104350467	LBRMCDGZZIOXHT-QTLGCAHFSA-N	558.770	3.314	0	1	KGAF	
COc1ccc(OC)c(CC(=O)N[C@H]2CCN(c3nc(NCCCN4CCCC4=O)c4cc(OC)c(OC)cc4n3)C2)c1	105128817	YVXJZWLIKCTVRO-NRFANRHFSA-N	592.697	3.026	0	1	KGAF	
CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)C1=CS(=O)(=O)c2ccc(C(=N)N)cc21	141258736	IJAUZAZYLHIGKV-KJXAQDMKSA-N	509.628	3.196	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	146974128	RIFJXBJHRYLRKR-YTOUHQNPSA-N	520.707	3.120	0	1	KGAF	in-vitro
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	150595876	QPGMDEPNDHHUAC-DNHJLFCISA-N	691.873	3.337	0	1	KGAF	
COc1cccc([C@H](CO)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@@H](CO)c4cccc(OC)c4)s3)s2)c1	169698082	FVHGXSLDESAQHA-VXKWHMMOSA-N	612.734	3.401	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3c(=O)n3ccnc23)c1	205413855	SFSIKRRZGSHFGJ-UHFFFAOYSA-N	551.611	3.057	0	1	KGAF	
CCCCC[C@@H]1OC(=O)C(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](COCc2ccccc2)C(=O)C(=O)NCC(=O)OC)=C[C@H]1C	253776839	BWKIVUQLJBPTNN-LPWOILPXSA-N	655.789	3.070	0	1	KGAF	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC=C2[C@H]3CC(C)(C)[C@@H](O)[C@H](O)[C@]3(CO)[C@@H](O)[C@H](O)[C@]21C	255208681	DZVVEETZRZUXLI-VBVOTZOTSA-N	506.724	3.025	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	299881964	OYPOSKNVCSRIHL-VIJSPRBVSA-N	551.684	3.497	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(CCC3CCCCC3)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1	474602280	AWIXSRRWIZEAKH-MBACJRCFSA-N	775.977	3.012	0	1	KGAF	
Cc1c(C)c2cc(Cl)c(O[C@@H](C)[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2oc1=O	587285854	OIZQYGDCYCCVJN-FQJIVGAXSA-N	711.116	3.499	0	1	KGAF	
Cc1[nH]c2ccc(Cl)cc2c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286182	PHSFJHCRYQYMKY-JKMOPHCZSA-N	610.015	3.080	0	1	KGAF	
CCc1cc2c(cc1O)OC=C(c1nncn1-c1ccccc1)[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587299836	WHBSKPLTSWHCKJ-LZSIFESJSA-N	749.729	3.074	0	1	KGAF	
Cc1cc(C)c([C@@H]2C(=O)OC3(CCCC3)[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c(C)c1	587317406	VDUKHMODEZFGQA-GKTCBZSASA-N	688.726	3.213	0	1	KGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1	1772579452	UOFOFJVZCAFBTI-UHFFFAOYSA-N	511.991	3.107	0	1	KGAF	
C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3OC)CC2)c1	1857589132	TTXFWLWLVPCKRX-UHFFFAOYSA-N	587.058	3.032	0	1	KGAF	
CNCC1CCC(Oc2cc(CC[C@H](C[C@@H](O)[C@@H](CO)Cc3cc(OC)c(O)c(OC)c3)OCO)ccc2O)CC1	2356364027	ORUFXRVDYWGEBC-TXCGWFQUSA-N	577.715	3.142	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3[C@@]1(COC(=O)c1cccnc1)[C@@H](OC(=O)c1ccccc1)[C@H]1[C@H](OC(C)=O)[C@H](C)C[C@]1(O)C(=O)[C@]3(C)O)C2(C)C	2356516479	ZBRDJTDBVDPIHK-NUXJHLIQSA-N	677.747	3.327	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)OC=O)NC1=O	2356553468	AYONPOKGXKLEQQ-RFVPAFDWSA-N	823.011	3.412	0	1	KGAF	
O=C(O)[C@@H]1[C@H](CC2(c3ccccc3O)CCCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1	2356563941	FRQFGBRFXJZUFX-NSEQMHSSSA-N	771.820	3.185	0	1	KGAF	
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	2356729209	NDEVARCRJOYXJL-UPNJXQDPSA-N	640.594	3.213	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(CO[C@@H]2CCC[C@H](NCCC(C)C)C2)C(C(=O)O)=C3C1	2356776917	KMXAKYGZXXZAIZ-MCVQPLLGSA-N	615.860	3.070	0	1	KGAF	
CC(C)[C@H](CCOS(=O)(=O)O)CC[C@H](C)[C@H]([C@H](O)CO)[C@]1(C)CC[C@H]2[C@@]3(C)CC[C@@H](O)C[C@H]3[C@@H](O)C[C@]2(O)C1	2356825435	HSCMVFFGHOSMJT-OVRUPRNZSA-N	578.809	3.323	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(N)=O)ccc1O2	768159	MCZIQJQUJJPZGA-AREMUKBSSA-N	546.668	3.454	0	1	KGAF	
CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)[n+]([O-])c4cc(Cl)ccc4[n+]3[O-])cc21	1662670	DDMPVAOCUKWLEW-IBGZPJMESA-N	528.953	3.004	0	1	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCCC(N)=O)C(C)C)C(C)C)ccc1OC	3946137	LMCVDCIHZUTNIB-QORCZRPOSA-N	537.742	3.048	0	1	KGAF	
CN[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)C(C)C	4098482	SBDJWBSJRCPRDV-DAEFBSHISA-N	545.684	3.128	0	1	KGAF	endogenous,in-man
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1N)OCC	4201456	TVUKTVBMHLHDHO-FYYLOGMGSA-N	503.536	3.337	0	1	KGAF	
Cc1nc(N)nc2c1c(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)cn2Cc1ccccc1	13814088	XYVUDAYNSCLZJK-QFIPXVFZSA-N	515.570	3.203	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(F)c(F)c3)C(=O)O2)cc1	14951424	PUSRVEPTERUAIU-NHKHRBQYSA-N	629.682	3.488	0	1	KGAF	
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)SC(C)C	26670665	PMQSVCLQXSULCD-SRNKNRDWSA-N	640.803	3.409	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2cccc(F)c2C[C@H]1O	27559844	OQIKEPYAYSUVPR-HILCBEGXSA-N	649.783	3.145	0	1	KGAF	
CN(C)CCCOc1ccc([C@H](NC(=O)c2ccc(-c3cccc(NC(=O)c4nncs4)c3)o2)C(=O)N2CCNCC2)cc1	28396550	XYNMPDWEDRBAKN-MHZLTWQESA-N	617.732	3.284	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C	95612332	MLGIRVRCUGJSDP-HIDCBCKPSA-N	767.965	3.401	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1c[nH]c2ccccc12	95613085	VMOOLVSJTUFXQU-RNCAPKPVSA-N	524.621	3.129	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95825921	LPILWMFVJVLZEW-KYTVRQNUSA-N	637.802	3.027	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1cccs1	95847223	ZCWKABOOQHCRBT-PNCHPQGNSA-N	611.739	3.229	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95847463	LWKACWSSJQZAMU-UDCNLSRBSA-N	582.654	3.164	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O	95862273	ZPKIBRRZDOWINY-GOHWNWGWSA-N	546.624	3.384	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O	100116884	WFOXSFCEMNKJBZ-IMWIBFENSA-N	513.660	3.095	0	1	KGAF	
NC(=O)OC12CC3C[C@@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@@H](C3)C2	100628265	ZITGSFMQLULKNE-GBTGGZKXSA-N	635.791	3.406	0	1	KGAF	
O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3[C@H]4CC[C@H]3COC4)nc(N3[C@@H]4CC[C@@H]3COC4)n2)cc1	101335854	COKADSMBFNSRTG-IHHOGKELSA-N	543.628	3.410	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1	102823471	LUXVAWOYSIATDT-SFTKFHBVSA-N	621.607	3.494	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2	104338929	SMFOXUKSZHVVTM-FTJBHMTQSA-N	598.766	3.263	0	1	KGAF	
CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104363444	XXOSCSSUGHMVCB-PISWEHOVSA-N	575.131	3.010	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104378741	IIVYVOKKFWHOPS-WUFINQPMSA-N	593.725	3.082	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CC(C)(C)O)CC4)cn3)nc2n1C1CCCC1	113526052	MELBWWJCOAUKFK-UHFFFAOYSA-N	506.655	3.280	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2	150564561	UXPNMQCEVMBCIR-KXTAGPOFSA-N	832.135	3.232	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1	169290135	FYGQEHBLVRFZSS-HGMOMSHWSA-N	608.732	3.298	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC	169713276	WBHAHKAAUWGEAL-GCGNRABQSA-N	812.018	3.297	0	1	KGAF	
COC(=O)n1cc(C[C@@H](NC(=O)C[C@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	169728686	ALNKYQMLZWZRGR-HDFNUGGXSA-N	746.865	3.327	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1	195364860	BFTIHRYROOTFRD-DLHNHZGJSA-N	585.638	3.475	0	1	KGAF	
Cc1cc(C(=O)N2CC(OC(=O)c3ccccn3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12	200252504	RMOZPAUHTDKYJO-UHFFFAOYSA-N	502.552	3.420	0	1	KGAF	
C[C@@H](c1cccc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1)N1C[C@@H](C)O[C@H](C)C1	205012757	NJSAKNWAULOJDA-HYGUWMNQSA-N	516.606	3.398	0	1	KGAF	
CN1C(=O)CC[C@@H]1c1cc2[nH]c(-c3ccc(C(=O)NCCC(=O)O)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1	209676069	QOZCKIUIQZJKPF-HSZRJFAPSA-N	577.619	3.319	0	1	KGAF	
CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	254239121	YCZAEBFSTKVRIP-IPPPFQRYSA-N	580.803	3.153	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]([C@]2(C)CC[C@H](C(C)(C)O)O2)[C@@]2(CO)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]2(C)[C@H]1OC(C)=O	255195803	AOEKSLVHJZEURZ-JYXUTFFHSA-N	722.913	3.014	0	1	KGAF	
C[C@H]1C[C@@H]2[C@@]3(O)[C@H]1OC(=O)/C=C/C=C\[C@H](OC(=O)c1ccccc1)C1CCC(CC1)C[C@@](C)(O)[C@]1(O)[C@H]4O[C@@]5(c6ccccc6)O[C@@H]1[C@H]([C@@H]1O[C@]1(CO)[C@H]3O)[C@]2(O5)[C@@H]4C	255272540	VAEBJJRRTFBWLJ-JKUKCDQCSA-N	814.925	3.449	0	1	KGAF	in-vitro
Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CN(CCN3CCOCC3)C(=O)N4)C2)oc2ccccc12	299827716	HIJSSOAUKDKOJQ-VOTSOKGWSA-N	501.587	3.455	0	1	KGAF	
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccco4)cn3C)cn2C)cn1C	473107759	KMFSVLUGGOKRDH-UHFFFAOYSA-N	519.606	3.148	0	1	KGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)C(C)C)cc1	586932505	GHXWJJPLMURODT-CYBMUJFWSA-N	504.922	3.288	0	1	KGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(I)cnc3[nH]2)c1	586943830	GUYRZJJHXULQGP-UHFFFAOYSA-N	559.817	3.174	0	1	KGAF	
CCC[C@H](N1CCCC1)[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587301237	GJOFXVQAERGTAV-NXPCWYEDSA-N	647.721	3.056	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@@]2(C[C@H]1c1ccccc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587301879	RVBWSAQUGFNITM-WEDBDBATSA-N	691.730	3.407	0	1	KGAF	
COc1ccc(COc2cccc(OC)c2[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587306620	KNMYCQDOJPBJKF-DZZZIPSPSA-N	702.709	3.408	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)N[C@H](C)Cc1ccc(F)c(Br)c12	587761094	OIGGMKMOECRKPO-USZOJQLOSA-N	533.394	3.195	0	1	KGAF	
CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12c1cccc3c1C[C@@H](CNC(=O)OC(C)(C)C)N2C3	962640465	QVYJMAKDWQFXJK-SFBLDSMTSA-N	511.644	3.430	0	1	KGAF	
COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)[C@]1(NCCc3cccc(-c4ccccc4)c31)C(=O)N2	962662828	GDJKNQYYPNQXLQ-LYZGTLIUSA-N	503.624	3.495	0	1	KGAF	
COc1cccc2c3c(cnc12)CCN[C@@H]3COCCOCCOCCOCCOCCC(=O)OC(C)(C)C	963071129	WPLOFJUKYLCEKJ-XMMPIXPASA-N	548.677	3.245	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)C[C@H](O)CN)C(=O)N1CCC2(C=Cc3ccccc32)CC1	1772584964	KFNLAMBAVHFREF-OUXSMCDZSA-N	552.760	3.269	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)C(=O)NCc1ccccc1	1857609733	VUTSLBAEQXZJQU-HZFUHODCSA-N	547.652	3.438	0	1	KGAF	
COc1ccc2c(c1)CN(C(=O)O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C1)C2	1857742644	OFRNJEAWRGGBQN-NCGKNTDBSA-N	743.880	3.014	0	1	KGAF	
COc1cc(C[C@H]2CO[C@@H](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)[C@H]2COC(C)=O)ccc1OC(C)=O	2356600742	XIPFDPVFJRXXEM-OYSIMZFBSA-N	774.769	3.201	0	1	KGAF	
COc1cc([C@@H]2OC[C@H]3[C@@H](c4cc(OC)c(O[C@H]5O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)c(OC)c4)OC[C@@H]32)cc(OC)c1OC(C)=O	2356687045	BKLUEPLPMYEHOD-OUEVJGDHSA-N	790.768	3.183	0	1	KGAF	
CO[C@@H](C)[C@@](C)(OC)[C@@H](O)[C@H]1C[C@@H](OC)[C@@H](C)[C@]2(O1)O[C@](C)([C@@H]1CC[C@H]([C@@H]3CC[C@H]([C@@H]4O[C@](C)(O)[C@H](C)[C@H](O)[C@@H]4C)O3)O1)[C@H](OC)[C@@H]2C	2356689983	HRLMVMVJBWJIGC-DGSIFLMBSA-N	688.896	3.199	0	1	KGAF	
CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4c(CO)ccc5c4CC=N[C@H]5N)=C3C2)c1	2356838207	LRFFJLLPEPOOQT-DMXFMILNSA-N	602.732	3.390	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O	786748	LMMWLPUFVMBYPK-IAPPQJPRSA-N	532.685	3.398	0	1	KGAF	
Oc1ccc([C@H]2Oc3c(c(O)cc4c3[C@@H]3c5c(O)cc(O)cc5O[C@](c5ccc(O)cc5)(O4)[C@H]3O)C[C@H]2O)cc1	5758704	LQRHGTVFFPMWCG-JXCVSLFXSA-N	544.512	3.382	0	1	KGAF	
CC(C)C[C@H](N)C(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C	27321629	ZJESXGUEVDCNLC-YXUAIILISA-N	543.774	3.424	0	1	KGAF	
CN(C)[C@H](C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1)c1ccccc1	28098033	FRLZMMWFVKYCGA-VWLOTQADSA-N	511.692	3.222	0	1	KGAF	
CN(C)CCCOc1ccc([C@H](NC(=O)c2ccc(-c3cccc(NC(=O)CCCN(C)C)c3)o2)C(=O)N2CCNCC2)cc1	28390876	GGIYOZBIGUNQGO-YTTGMZPUSA-N	618.779	3.460	0	1	KGAF	
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	33359755	MYEJFUXQJGHEQK-UOKBYJOCSA-N	530.658	3.014	0	1	KGAF	
O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3ccccc3Br)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088805	KQDKUSKQCXTUFY-RBBKRZOGSA-N	589.493	3.479	0	1	KGAF	
COC(=O)[C@H](NC(=O)[C@@H]1[C@H](NC(=O)Nc2cccc(SC)c2)CCN1C(=O)CC(C)(C)C)C(C)C	36353080	SZOOALJYUIFLMY-NRSPTQNISA-N	506.669	3.250	0	1	KGAF	biogenic
COc1ccc(-c2cccc(S(=O)(=O)N[C@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1	44386305	VXKCYOLSCMFIDJ-MUUNZHRXSA-N	563.724	3.123	0	1	KGAF	
CCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2	72113385	NSZIENNIKGKZQQ-VSGBNLITSA-N	562.711	3.461	0	1	KGAF	
CNC(=O)c1ccc(CNC(=O)c2ccc(Cl)s2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1	73165172	XLIMIVBSWRQHMQ-UHFFFAOYSA-N	504.037	3.388	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)OCCN(C)C)cs1	82074073	QJUUMXBNQGGVBO-UHFFFAOYSA-N	525.631	3.376	0	1	KGAF	
COc1cc2nc(NCC(C)(C)CNC(=O)c3ccoc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	82119457	DULHJGJUOAGSIW-SFHVURJKSA-N	510.595	3.189	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	82214386	DGRYZLSKOPDNRY-WFUYUWIKSA-N	535.641	3.030	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O	95822849	GUUSTFSMUQQLLJ-LLGFUMIMSA-N	591.674	3.499	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95854923	AFFDOWPWANEFDA-XJGOYTCSSA-N	601.747	3.337	0	1	KGAF	
O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1	95865305	VGQFQZNWVHFZFM-FKCDAAJZSA-N	516.550	3.328	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccncc4)O[C@H](CO)[C@H]2O3)cc1	95901389	ROVUQPAUMQSBIT-UFUIAINPSA-N	518.570	3.435	0	1	KGAF	
CN1CCN(c2cccc(Nc3nc4c(Nc5ccccc5CN(C)S(C)(=O)=O)cccn4n3)c2)CC1	96169694	OCIVFVLUSMCSQC-UHFFFAOYSA-N	520.663	3.360	0	1	KGAF	
CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1	104330332	VDVHBDNGTRFYEB-VSGBNLITSA-N	593.725	3.019	0	1	KGAF	
CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104367519	QCUCAULYQPGCMG-SXOMAYOGSA-N	614.143	3.283	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548494	BQIRUEMGJBCSKD-KAYWLYCHSA-N	555.672	3.465	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1	104621474	QQDCZRWWYAKWBK-SKBVVQJISA-N	546.624	3.196	0	1	KGAF	
COc1ccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@H]3CCCO3)C2)cc1OC	105228114	RAMJLOGNAZISMI-OAQYLSRUSA-N	571.634	3.315	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2C[C@@H](CO)C[C@H]2C(=O)NCc2c(F)ccc(Cl)c2F)c2ccccc21	148211606	YDHFUYWTVOWXQW-BUXKBTBVSA-N	505.909	3.031	0	1	KGAF	
CN1CCC[C@H]1CCN1CC(=O)N(CCc2ccccc2)[C@@H](CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(N)=O)C1=O	169356552	IVGCRCSKSLLERP-BDYUSTAISA-N	616.590	3.006	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@@H]1C[C@H]2O	169361308	DLQLBAMVRBKNAM-FDWMMDAOSA-N	827.921	3.483	0	1	KGAF	
CC[C@H](C)[C@H](O)C(=O)O[C@H](C)[C@@H](NC(=O)c1cccc(NC=O)c1O)C(=O)O[C@H](C(=O)O[C@@H]1[C@H](Cc2ccccc2)OC(=O)C1(C)C)C(C)C	195913187	PYZRRZNLGZIEJJ-QWNIWUNZSA-N	698.766	3.072	0	1	KGAF	
O=C(O)Cc1nc(NC(=O)[C@H](OC2CCOCC2)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc1Cl	220892777	DDJOLZFQFQSJDE-HXUWFJFHSA-N	558.078	3.474	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)[C@H](O)C(F)(F)C(=O)NCC(=O)OCc1ccccc1)[C@@H](C)OCc1ccccc1	299839737	SXQYSLYLTWAWKL-ZZJBCXNASA-N	996.119	3.074	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4ccc(Br)cc4)C3)nc(NC[C@@H](C)O)c2cc1OC	299884977	UTNNENVQEBHNNY-RHSMWYFYSA-N	530.423	3.211	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(-n5cccn5)c(F)cc4[nH]3)cccc12	586934221	CWANUGVNHXUARN-HXUWFJFHSA-N	521.578	3.002	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cccc(O)c2[nH]1	587181364	YUZRUKAUZXCZHB-SNVBAGLBSA-N	521.096	3.426	0	1	KGAF	
COc1cc(OCc2ccccc2)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587305933	GTMOMCDKACSVIY-FBYUKEOBSA-N	688.682	3.233	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC	587756303	CZOOLWOTOPNMEJ-RKNYENMMSA-N	547.381	3.240	0	1	KGAF	
COc1cccc([C@@]2(CCC3OCCCO3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1	961954346	UHZQBTGXYDLYCP-RRURFNPQSA-N	601.700	3.174	0	1	KGAF	
CC(=O)c1ccc2c(c1)[C@]1(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962637716	YBDMNEDREWMWSR-FIPFOOKPSA-N	569.636	3.116	0	1	KGAF	
COCCOCCOCCOCCOCCOCCOCCOCC[C@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963183160	NXJJWFSAFOIVPD-DNQXCXABSA-N	646.096	3.152	0	1	KGAF	
CS(=O)(=O)c1ccc(C(=O)[C@@H]2C(=O)CCC[C@]23N[C@@H](C(=O)O)Cc2c3cnc3ccccc23)c(Cl)c1	963236335	WMOYHBDHUSWJQI-VIICAESSSA-N	526.998	3.338	0	1	KGAF	
COC(=O)[C@@]1(CC[C@]2(C)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)CN(C(=O)OC(C)(C)C)CCC1=O	963684416	DSFLJNXKNJKEMC-GDKDWYQFSA-N	637.730	3.165	0	1	KGAF	
C[C@H](Nc1ncnc2[nH]cc(-c3cc(NS(C)(=O)=O)cc(OS(C)(=O)=O)c3)c12)c1nn2cccc2c(=O)n1-c1ccccc1	1772649651	MOTIPVFETYVADJ-KRWDZBQOSA-N	634.700	3.307	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)OCc3oc(=O)oc3C)c(OCC)c2)o1)[C@@H](CC)N(O)C=O	1857549424	CRQLUWIPAPIYLG-PZUNEJSGSA-N	744.751	3.143	0	1	KGAF	
FC1(F)CC[C@@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=N[C@H]3CCN(c4ccccn4)C3)[nH]2)C1	1857653892	TYLCUGJKUXBFOZ-CABCVRRESA-N	506.483	3.482	0	1	KGAF	
CC(=O)c1n[nH]c2c1CN(C1=Nc3c(C(N)=O)cccc3[C@@H](NCc3c(F)cccc3C(F)(F)F)N1)C2	1857757866	RTZCNQJMASCUTI-QFIPXVFZSA-N	515.471	3.264	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@](C)(O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)[C@H](C)O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1O	2356330862	VUUQBFRQJDQOPT-SJGRSRTQSA-N	949.141	3.454	0	1	KGAF	
CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](O)(CCO)[C@@H](C[C@H](O)C=CC=CC1CCCCC1)OP(=O)(O)O	2356354970	BPMJUPANKBKMGA-GAQRMDFMSA-N	514.552	3.086	0	1	KGAF	
CNCOc1cc(OC)c2c3c1[C@H](O)Nc1cc4c(c(c1-3)CC2)[C@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4	2356373199	UJASNWOTOXRZOZ-QIBDSQCSSA-N	536.581	3.365	0	1	KGAF	
CC(=O)OC[C@@]12[C@H]([C@H]3[C@@H](C[C@H]1OC(C)=O)C3(C)C)[C@](C)(OC(C)=O)C(=O)[C@]1(O)C[C@H](C)[C@H](OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1	2356497535	QJMXHGRSTYIVBE-PJJKUFOOSA-N	656.725	3.209	0	1	KGAF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356762625	JDZGRSUAPCXYEM-YJGRUCBDSA-N	583.682	3.367	0	1	KGAF	
CCCC(=O)O[C@@H]1C(=O)[C@H](OC)[C@H](O[C@@H]2C[C@H]3C[C@H](C)C=CC=CC[C@H]4O[C@@H](C[C@@H]4C)[C@H](O)C[C@H]4OC(=O)[C@@](O)([C@H](OC(=O)CCC)C[C@@H](C2)O3)[C@@H]4O)O[C@@H]1C	2356793231	KIWWVCGNBUPTFW-QFLIPTKQSA-N	794.932	3.166	0	1	KGAF	
C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356859891	TZJSDNVVGFIRIY-OLONZWLCSA-N	507.668	3.437	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2c(C)noc2C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	72120554	PNSFUTWOPPXSCO-YYULODDRSA-N	615.709	3.485	0	3	KGAF	
CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	787871	BFUQFOAPDYEAAO-JYFHCDHNSA-N	565.740	3.389	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1)OCc1ccccc1	4417149	FPUGAZFVBFVDGD-PKTNWEFCSA-N	545.636	3.339	0	1	KGAF	
Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@H](Cc4ccccc4)C(=O)NCC(=O)O)c(C)c3cc2c1C	15967773	CSMMILUKCBKAED-JOCHJYFZSA-N	504.539	3.244	0	1	KGAF	biogenic
O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1C1CN(Cc2ccccc2)C1	29219399	MULHHQYCMOKVQR-FYBSXPHGSA-N	520.589	3.466	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@H](/C=C/[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)C(C)C	29342523	XWLLMEYZHXBHGU-WDMUWORWSA-N	502.652	3.301	0	1	KGAF	
O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccc(O)cc3)CS[C@@H]12	29567192	MVNMBYZPWPTLRM-NQIIRXRSSA-N	569.444	3.387	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(N3C(=O)NCc4ccccc43)CC2)C1	34804754	WYSKAEXCXYHGLH-XMMPIXPASA-N	632.709	3.442	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O	36160713	ZCVVZKAOSRUGRG-MIYQFMIASA-N	584.717	3.127	0	1	KGAF	
N=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCS(=O)(=O)CC1	40394848	JQWPVEAYMTUSRV-UHFFFAOYSA-N	511.991	3.295	0	1	KGAF	
COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C(=O)Nc5nnn[nH]5)CC4)cc2)CC3)cc1	44387850	NYHKHUBHABAXSP-UHFFFAOYSA-N	538.490	3.286	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OC1CCCCC1	64548839	BNZYKDRIMIOUSH-WMHSNBSXSA-N	603.968	3.234	0	1	KGAF	
CCOC(=O)[C@@H](C)N1C(=O)N(C[C@@H](O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O	64549206	AVGWWHGGUIZHBV-NAKRPHOHSA-N	600.716	3.338	0	1	KGAF	
O=C1CN(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C(=O)N1	72112353	PQRKOYDRQCGDTO-SANMLTNESA-N	513.635	3.164	0	1	KGAF	
CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1/C(=O)Nc2ccc(Cl)cc21	72178446	SHCMYTDRHCNKAK-UBVVQDNHSA-N	558.100	3.301	0	1	KGAF	
CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)OC	95541924	BHWORCLSCSDDIS-VDPIXNKTSA-N	778.001	3.039	0	1	KGAF	
C[C@@H](O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCCO4)nc3c(N)ncnc32)CC1	95552263	VJSOUGMQBHUKBW-CYBMUJFWSA-N	563.478	3.103	0	1	KGAF	
CC(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1	95601009	KVALZQMAVYLNPJ-LBPRGKRZSA-N	553.134	3.433	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)O)c1ccccc1	95609710	XGCDNGBJXXBQKT-VSGBAQNESA-N	805.974	3.328	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95819412	XMJORTYFQKAEEV-WOVHNISZSA-N	524.662	3.067	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(C)(=O)=O	95860972	CMHMYLCTORARHT-WCJKSRRJSA-N	572.606	3.461	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95861080	ZRKVOTAGVGLVGH-YHGPEZAFSA-N	617.746	3.037	0	1	KGAF	
C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@@H]3CC[C@@H]2COC3)cc1)C(F)(F)F	103261611	ZZNLIFRVTDBYJU-YYTDSSBASA-N	545.649	3.261	0	1	KGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1	104943395	YEQJBPCWBAFTGP-VWNXMTODSA-N	573.716	3.011	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1	104945325	CJQJQXADGXMBEA-DEOSSOPVSA-N	572.753	3.037	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169315858	HKPDMGNOFMSZFO-SBSWGBSESA-N	776.980	3.439	0	1	KGAF	
CCOC(=O)C[C@H]1OC(C)(C)C2=C1C[C@]13CC[C@]4(C)C(=O)[C@@H](C)[C@H]5[C@@H]4[C@](O[C@@H]4[C@H](C)C(=O)O[C@H]54)(O1)C(=O)[C@@H]3[C@@H](OC(C)=O)C2	169668094	LFFSDTHWFZQTRP-CVBXLKQXSA-N	614.688	3.001	0	1	KGAF	
O=C(Cc1ccco1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccco3)s2)s1	169697792	GONZRCPYUTXSBH-UHFFFAOYSA-N	504.619	3.456	0	1	KGAF	
CN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1	195379154	UVGGPIRYERVAFM-KMLMIDAJSA-N	535.472	3.093	0	1	KGAF	
Cc1c([C@@H](O)CN2CCC[C@]3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C3)C2)ccc2c1COC2=O	205489513	FKIKIZQDBICZRA-VWYPKUQYSA-N	520.626	3.199	0	1	KGAF	
C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C	255285013	YQOARHMNLCWEPG-SUWOMMLSSA-N	577.715	3.282	0	1	KGAF	
COC(=O)C[C@@H]1[C@]2(COC(C)=O)[C@]34C[C@@]1(C)[C@H](OC(C)=O)[C@]3(OC(C)=O)[C@H]1OC(=O)/C(=C(\O)C(C)C)[C@@H]3[C@](C)([C@@H](OC(C)=O)c5ccoc5)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]25O[C@](C)(O4)O[C@@]135	255287196	ZJODDJRKMLLYCL-DPKCKTSVSA-N	930.906	3.144	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(N)=O	261126393	KHDJJHQOPWRTEH-KDWADUSMSA-N	616.759	3.265	0	1	KGAF	
COC(=O)[C@@H]1[C@H](C(=O)C(C)C)C[C@@H]2[C@@]3(C)CCC[C@@](C)(C(=O)OC)[C@@H]3CC[C@]2(C(=O)OC)[C@@H]1C(=O)OC	473249024	RUYMPKONUMNTGM-SSILKUSGSA-N	522.635	3.365	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)N3CCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	504404175	YYNOWNJFFKSBJU-IERDGZPVSA-N	509.603	3.286	0	1	KGAF	biogenic
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Br)cc2C(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290680	KSRWHIJQXOTOGN-ABPSVTMWSA-N	669.399	3.419	0	1	KGAF	
COC(=O)c1ccccc1-c1cccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587306530	JZTAKPMLHQZEIW-VXUDEVRBSA-N	670.667	3.265	0	1	KGAF	
CSc1ccc(C(=O)CC[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587312478	AZCIFNZSKBVENQ-ZKMUMBDFSA-N	638.691	3.040	0	1	KGAF	
O=C(O)c1cc(C(=O)O)c2c(n1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)c1cc(C(=O)O)[nH]c1-2	587343139	AFEKFUZHJKHHPM-WTYVLRPYSA-N	558.430	3.467	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1cc(C)cc(Cl)c1	962045515	PPVLECIESLPRBM-KKUQBAQOSA-N	506.002	3.429	0	1	KGAF	
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=C[C@@]4(N[C@@H](C(=O)O)Cc5c4cnc4ccccc54)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	963229282	UEFIZFXOIHDBFC-BQABLTLKSA-N	678.867	3.328	0	1	KGAF	
O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1	1772618019	VOALEHQCPCCOSX-YCAMKHIRSA-N	516.575	3.431	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)C(=CNC(C)(C)C)C(=O)N2	1857624305	GZOQOMRIPHHODZ-RFFIIKBHSA-N	670.829	3.474	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2CCCCCC[C@@](O)(CC(=O)O)CN[C@@]3(C)CCN[C@@H](Cc4cccc(c4)C2)C3)CC[C@@H]1O	2356291499	WBQPKRFDEDBGJU-QJISHNIZSA-N	573.819	3.301	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C)Oc2ccc(O)c(c2)C=CNC1=O	2356592635	DXPDHISZCSUSCO-KUEVFPKLSA-N	647.817	3.076	0	1	KGAF	
CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H](C[C@]2(C)[C@@H](C)CCC(=O)[C@@H]2C)C(C)=CCc2c(O)c(Cl)c(C)c(C=O)c2O)O[C@@H]1CO	2356684382	QINPQFODEODUKM-JHXDDFETSA-N	599.117	3.232	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c([C@H](c3cc[nH]c(=N)c3)[C@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C](N)C=C1	2356835797	DBQPQGSLRZENDP-QITLUZOASA-N	739.802	3.228	0	1	KGAF	
CC[C@H](CO)CC[C@@H](C[C@H](CCc1cc(OC)c(O)cc1C1=CCNC(N)=C1)OC(C)=O)OC(C)=O	2356847510	OWYIIJVTFGOJKJ-VJBMBRPKSA-N	504.624	3.172	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cccnc2Oc2ccccc2)C1	788647	LKNORQBVYQYLSZ-NRRYGQPISA-N	528.609	3.411	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O	26936822	TWIQTHYWEQZMKC-RMXXAWGGSA-N	745.959	3.115	0	1	KGAF	
O=C(CN1CCC(NS(=O)(=O)c2ccccc2)CC1)N[C@@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1	27101904	AIUQNVGODUWATC-WUFINQPMSA-N	536.673	3.421	0	1	KGAF	
CCN[C@@H]1CC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	28227859	WQYLWNQAMGCVOP-IWHWMRIYSA-N	527.731	3.228	0	1	KGAF	
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	31159444	ITMUUFDDBRYVNJ-SEBJCJKYSA-N	518.691	3.153	0	1	KGAF	
C[C@@H](CC(=O)C[C@@](C)(O)C1=C[C@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132)C(=O)O	42852426	DYPIHYCSZZORMA-YIBJSTOYSA-N	528.642	3.183	0	1	KGAF	
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCN2CCN(S(C)(=O)=O)CC2)CC1	43020081	RRPJYWDXMJNRSL-UHFFFAOYSA-N	558.189	3.043	0	1	KGAF	
O=C(C(=O)N1CCN(c2ccc(N3C[C@H](CNC(=O)C4CC4)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12	49877596	IATWWVPECGLNRO-IBGZPJMESA-N	612.456	3.452	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NCc1ccccc1	49942350	FQWQFMJDELOUET-LDUMXIPTSA-N	667.848	3.230	0	1	KGAF	
OC[C@H]1O[C@H](Oc2ccc(-n3ccc4c(OCc5ccccc5)cccc43)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O	84738784	CVKZSLHLOFQJOZ-VKINHPFQSA-N	511.958	3.042	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95826405	IUARVXVZSOWMSN-KFDHSVMUSA-N	629.736	3.414	0	1	KGAF	
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	95827475	VPUNMTHWNSJUOG-MATOUTEXSA-N	534.690	3.110	0	1	KGAF	
CCCC[C@H](N)CCC[C@H](CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)[C@@H]1CCNC(N)=N1)Cc1c[cH-]c(=O)nc1	103563161	FHRUQYAMOKFLRO-OETRPOOJSA-N	537.709	3.070	0	1	KGAF	biogenic,in-vitro
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	104390212	URXPZUHKAGUVHI-DQEYMECFSA-N	608.802	3.084	0	1	KGAF	
CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	104429224	IOMUQCDDOVEVOM-NDEPHWFRSA-N	567.775	3.441	0	1	KGAF	
CCn1nc(C)cc1C(=O)Nc1n[nH]c2c1CN(C(=O)N1C[C@@H](C)N(CC3CCOCC3)C[C@@H]1C)C2(C)C	114184062	VCKDCMUNCYXJBO-MOPGFXCFSA-N	526.686	3.179	0	1	KGAF	
O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1	138505716	UEHPFWNLRUDPQR-HXUWFJFHSA-N	521.021	3.112	0	1	KGAF	
Cc1ccc(-n2nc(C3CCN([S@@](=O)c4cnn(C)c4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1	145884351	KRYPGTRETJMVPE-KXQOOQHDSA-N	529.630	3.111	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@@H]1C	165381234	JXOFEBNJOOEXJY-GUHXNFSLSA-N	879.109	3.096	0	1	KGAF	
O=C1NCCOC(=O)[C@H](Cc2ccc(F)cc2)CCC=CC[C@H]1CC(=O)N(CCO)Cc1ccccc1	254010110	CHFYSNYKNVURIG-DQEYMECFSA-N	510.606	3.411	0	1	KGAF	
COc1ccc(C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]46[C@H]5C[C@@H]5O[C@@H](O)[C@H](C=C(C)C)[C@](C)(O[C@H]4OC)[C@@H]56)C3)[C@H](O)[C@@H]2O)cc1	255260840	QHQXGHMCSYZYOX-FAXZHSLXSA-N	901.056	3.127	0	1	KGAF	
CC(C)(C[C@@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(N)(=O)=O	299819660	BAOUXBDVAPNGRU-QHCPKHFHSA-N	526.581	3.251	0	1	KGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(Cl)cnc(Cl)c2[nH]1	587039150	ARPPGQROUCUBMH-WSMBLCCSSA-N	514.483	3.277	0	1	KGAF	
O=S(=O)(c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1)N1CCOCC1	587157964	RBKCUXOCWXGRAB-UHFFFAOYSA-N	536.383	3.321	0	1	KGAF	
COc1ccccc1[C@@]1(C[C@@H]2CCCC[C@H]2C(=O)O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587308546	RVVIWEMMYINHLH-FUQMPBAPSA-N	692.714	3.081	0	1	KGAF	
CCCCC[C@]1(C(C)(C)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310793	LVJHMRJIPYCZEY-PZMWWKPESA-N	572.651	3.261	0	1	KGAF	
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CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12CCNc1cccc(Cl)c12	961950092	LDJOCNXYTZMHNC-IALVYGIMSA-N	533.028	3.091	0	1	KGAF	
CC(C)(C)COC(=O)C1(N[P@@](=O)(OC[C@H]2O[C@@H](c3cnc4c(=N)nc[nH]n34)[C@](C)(F)[C@@H]2O)Oc2ccccc2)CCC1	1772604239	MXUPIEQGULAGRV-XTTWMBFVSA-N	606.592	3.371	0	1	KGAF	
CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N(C)S(=O)(=O)C4CC4)cn23)CC1	1857764028	GRGUKLDTGWRIIS-UHFFFAOYSA-N	502.040	3.247	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C(C)(C)O)O[C@@H]3C[C@H]4[C@@H]5[C@H](O)C=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@]1(C)O2	2356458579	PQPVNZKBIQOQRQ-VRURJQSRSA-N	504.664	3.484	0	1	KGAF	
CC1(C)C[C@H]2C3=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@@]4(C)[C@@]3(C)CC[C@@]2(C)[C@H](O)C1	2356465938	LZDLNKALIQKYDF-FZMUOJHSSA-N	636.867	3.255	0	1	KGAF	
COC(=O)C1=C2Nc3ccccc3[C@]23CCN2[C@@H]3[C@@]3(CCO[C@H]3[C@@]3(C[C@@H]4C[C@]56CC(=O)O[C@@H]5CCN5CC[C@]7(c8cccc(OC)c8N(C3)[C@]47O)[C@H]56)[C@H]2O)C1	2356549983	OAWSGPFBYAPTDU-LBLCXQNLSA-N	748.877	3.007	0	1	KGAF	
CCC(=O)O[C@H]1[C@H]2[C@H](OC(=O)c3ccccc3)[C@@]3(COC(C)=O)[C@@H](O)C[C@H]4[C@@H]([C@H]3[C@@](C)(OC(C)=O)C(=O)[C@@]2(O)C[C@H]1C)C4(C)C	2356712347	ZSLMYYBJYKRANS-GOHQGSCNSA-N	628.715	3.028	0	1	KGAF	
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	2356832905	JXCDWBSOTYSNDX-LTSYBPDYSA-N	705.713	3.097	0	1	KGAF	
CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO	17544831	JTHZTCIWZYJSFM-ZRLASMASSA-N	552.624	3.237	0	3	KGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCOCCO	4152138	DSCQCEKSUKTZAS-JTHBVZDNSA-N	537.407	3.082	0	1	KGAF	
COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2	8682043	HTIYWRPEJUWDNO-IMRHEYAYSA-N	515.515	3.192	0	1	KGAF	
CCC(=O)[C@]12O[C@@]3([C@@H]4C(=O)OCC[C@@H]41)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@@H](c1ccccc1)N3C2=O	17611544	ZJKRSKDXJUJFDW-NPEIBPANSA-N	530.577	3.114	0	1	KGAF	
CN(C)CCCn1cc(C2=C(c3cn(CCOCCOCCO)c4ccccc34)C(=O)NC2=O)c2ccccc21	25974769	YAEMHJPKGNLLLP-UHFFFAOYSA-N	544.652	3.140	0	1	KGAF	
O=C(Nc1ccc(C[C@H](/N=c2\c(O)c(O)\c2=N/CCC(F)(F)F)C(=O)O)cc1)c1c(Cl)cncc1Cl	25998659	ZWFFRVLBRVNYPB-SHFFDHQNSA-N	545.301	3.377	0	1	KGAF	
O=C(O)CN([C@@H]1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1	29125503	BLGDIJZWXSNIRG-LJQANCHMSA-N	573.052	3.372	0	1	KGAF	
CCc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1	43511657	FGSYKDDDTKYKIT-WJOKGBTCSA-N	587.631	3.369	0	1	KGAF	
CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)ccn2)CC1	45336472	OKDJMNVZSRNBCM-UHFFFAOYSA-N	525.588	3.275	0	1	KGAF	
C[C@H](N[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1)C(=O)OCC1CC1	49784567	FKEFAQCBWAZFKV-ZZZTVYJWSA-N	532.469	3.294	0	1	KGAF	
Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCOCC6)ncn4-5)CC3)cccc2n1	64553044	FUDKWFQKXWHRLB-UHFFFAOYSA-N	538.652	3.458	0	1	KGAF	
Cc1cccnc1CN1CC[C@]2(C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)N2c2cc(=O)[nH]cn2)[C@H](C(=O)O)C1	84707982	IKRBATNLEJBCTM-QXNWPYRLSA-N	564.602	3.459	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4cc(O)ccc34)nn2)CC1	95590366	SKTQPWRVCXVYFP-UHFFFAOYSA-N	517.633	3.209	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1	95610832	XOZNZPCYPMTOJI-BQKJCZQMSA-N	796.970	3.294	0	1	KGAF	
COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C	95691724	HLIQDYQETVADJC-GLDPYIMESA-N	512.607	3.310	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95846734	WCCXVJAFWRLDGB-ZYLNGJIFSA-N	515.676	3.358	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12	95860629	XVJRXGRWNAMAGP-WZOHSFFVSA-N	508.623	3.120	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(COC(=O)C2)O[C@@]2(C)C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CCC(=O)[C@]3(C)O)[C@@]12C	138108725	NCDNGCJMRAQKQE-BUTAFZNOSA-N	528.598	3.155	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccc(Br)cc4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	164003048	TUUUKGIYFMBQJX-UHFFFAOYSA-N	640.583	3.386	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	165596574	AJEXNJNTKWCSHI-MXSCXNJPSA-N	663.882	3.304	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OCOCCO)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)C)c3ccco3)C(C)=C1C2(C)C	169372668	XRGPWWRVZAPBMP-OBOVAWNKSA-N	885.957	3.384	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccs1	169729320	GRQGOTDUULJPEJ-HEIBZECUSA-N	804.020	3.283	0	1	KGAF	
O=C(Nc1ncc([C@@H](O)CO)s1)[C@@H](Oc1ccc(F)cc1F)c1ccc(S(=O)(=O)C2CC2)cc1	220906262	YLJJXSIYNWGIFO-PXNSSMCTSA-N	510.540	3.142	0	1	KGAF	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	253683983	IYHBTOLHYLMVJH-ZEUNLQSOSA-N	715.922	3.036	0	1	KGAF	
CO[C@H]1O[C@@H](O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	255204560	CVFNXWVSEJBHMJ-MZFCVWSRSA-N	766.966	3.105	0	1	KGAF	
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	255220223	ITMUUFDDBRYVNJ-APYIKEOOSA-N	518.691	3.153	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@]5(C)[C@H](CC[C@]43C)[C@](C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]2[C@]1(C)O	255272054	URUKJKAHSHXWOF-KTCYLFLPSA-N	520.707	3.118	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]2[C@@](O)(CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@@H](C(C)=O)[C@@]12C	255272288	UVYJXMWZLBJDJM-RGFURRIOSA-N	953.129	3.351	0	1	KGAF	
CCOC(=O)CCCn1c(=O)c2c(nc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2COC(=O)C(C)(C)C)n(C)c1=O	299827216	OFHWFKPTUKKCIG-UHFFFAOYSA-N	620.707	3.364	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O	473113381	GQRZGXQUKPLNJS-AVXDTYAOSA-N	793.104	3.174	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cccc(I)c2[nH]1	587230608	GDXMKGSPUNNYTD-UHFFFAOYSA-N	739.645	3.368	0	1	KGAF	
C[C@]1([C@H]2C[C@H]2c2ccccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283610	DITRLDDVQJCSDX-HGCDLZERSA-N	611.043	3.112	0	1	KGAF	
CCCOc1c(I)cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587295506	YWURQWZFFFAQOJ-LUPWXANFSA-N	736.508	3.039	0	1	KGAF	
CCO[P@@]1(=O)NC(C2=C(O)[C@@H](C(C)(C)C)N(Cc3cncs3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21	1772619559	REUWXXNMWHPIPK-GPWHBBDMSA-N	553.603	3.272	0	1	KGAF	
O=c1n(-c2ccc(C(F)(F)[C@@](O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cnn1C1CCCCCC1	1857641772	FEMYZMUIVSAVTL-HSZRJFAPSA-N	532.502	3.269	0	1	KGAF	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@H](OC(=O)c3ccc(Br)cc3)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356347666	WOHSNSWFBZIMAT-HLBOZLGESA-N	846.559	3.342	0	1	KGAF	
CCCCCC[C@H](C)CC[C@]1(O)[C@H](CO)O[C@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@@H]1O	2356351197	SAGPAVZESWGZDL-NVBKAOGFSA-N	578.655	3.396	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H]([C@@H](C)O)CC[C@@]54O)C3)O[C@@H]2C)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1O	2356472374	VMHNLBLXFHNTGP-RBSMYHQCSA-N	768.982	3.344	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC3=C(C(=O)O)[C@](O)(CO[C@@H]4CCC[C@H](NC)C4)C[C@]32[C@H](C)C[C@H]1Cc1ccccc1	2356473714	OCALXGLDHLUGLK-LQCPPAKWSA-N	649.877	3.123	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](c2cc(=N)[nH]cc2CC(=O)N2CC(CNC)C2)[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356477929	MVECYEJASBWHBR-ILKOZQMQSA-N	656.780	3.431	0	1	KGAF	
CC[C@@]1([C@H]2O[C@@H]([C@H]3O[C@](O)(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](C)C[C@@H]3C)C[C@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H]([C@@H](C)[C@H](OC)C(C)C)O3)O2)O1	2356518442	QGGSLDWOWDHKLK-GNLZSHTGSA-N	803.040	3.032	0	1	KGAF	
COc1cc([C@@H](CO)CC(C)C)c2c(c1OC)O[C@H]1c3c(cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3-c3ccccc3)OC[C@H]21	2356607242	ROKOWDSWTQBKDO-OSVYJKFASA-N	652.693	3.374	0	1	KGAF	
CC=CC(=O)O[C@@H]1C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)[C@H](OC(C)=O)C1=C3[C@H](OC(C)=O)C(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@@H]12	2356713543	MBGIGFVWRPHBRZ-ZRSCNVMQSA-N	728.744	3.023	0	1	KGAF	
CCCC=Cc1ccccc1C=CC(=O)N[C@H](CO)C(=O)N(C)C(=Cc1ccc(O)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O	2356794438	HWFJZNWKHXTAPW-VPWDLYBBSA-N	839.987	3.404	0	1	KGAF	
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](CC[C@H]6[C@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O	95862737	WDJUZGPOPHTGOT-BXJZSLMASA-N	764.950	3.247	0	3	KGAF	in-man
CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)N3CCCCC3)ccc1O2	787968	XTWVNIQOZKIGEU-AREMUKBSSA-N	538.689	3.378	0	1	KGAF	
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](O)CNCc2cccc(OC)c2)c1	28705238	YULNCSBBJTUFOB-XZWHSSHBSA-N	590.721	3.254	0	1	KGAF	
CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3NC(C)=O)nc21	28708741	NXHKENUHHIJEIH-UHFFFAOYSA-N	520.565	3.381	0	1	KGAF	
Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)Nc2cccc(C(=O)O)c2)c1	28756815	SNCGFOXGVUAVRV-XMMPIXPASA-N	603.582	3.070	0	1	KGAF	
NC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	28761546	ZMSAGJWMPYKHKK-STROYTFGSA-N	609.616	3.446	0	1	KGAF	
CO[C@H]1CCN(C(=O)c2ccc(O)cc2OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)C1	36419464	VVWQJGJQEXWAGD-VXKWHMMOSA-N	517.022	3.116	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N3CC[C@H](OC)C3)cc(-c3ccccc3)n2)CC1	49722757	XFEHHZLLMOWWQC-ZCYQVOJMSA-N	639.706	3.012	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](C(C)(C)O)([C@@H](OC(C)=O)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(C)=O)C2(C)C	49899484	OZIMPKBLWPXMGY-UPIPKAODSA-N	692.799	3.265	0	1	KGAF	
CCc1c2c(nc3ccc(OCCCn4cnc5cncnc54)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	53298154	APKSLOMLEIOAFI-PMERELPUSA-N	552.591	3.251	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1	66123928	BFTIHRYROOTFRD-ZQBNOCPASA-N	585.638	3.475	0	1	KGAF	
COc1cc(CO)cc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1	71317339	LGYDLRSRBICQTP-UHFFFAOYSA-N	506.607	3.162	0	1	KGAF	
COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	82071283	XOFWSLSPFATBJU-CQSZACIVSA-N	513.416	3.477	0	1	KGAF	
COc1ccc(CCNc2nc(N3CC[C@H](NC(=O)c4cnccn4)C3)nc3cc(OC)c(OC)cc23)cc1	82119888	PNVYLJFZPFIONK-IBGZPJMESA-N	529.601	3.109	0	1	KGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1	82236970	AGOBZCRAADHIGE-YAKVFXAGSA-N	525.115	3.108	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccco4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	95543993	OMVUGOJTCBVFFP-DIXCZMCDSA-N	765.986	3.263	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CO)C(N)=O	95548623	OKCFBSOEXVCKNI-AJFJKKTCSA-N	861.135	3.492	0	1	KGAF	
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@H](CO)c1ccccc1	95610565	QPKRELCYQDFLQW-QZXPXDSVSA-N	751.950	3.168	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2	95687256	AKZWMHDEGJRRDW-HOOSLVGPSA-N	515.582	3.057	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95754844	VIKNVZKFDDFNEG-ISCCLHIJSA-N	609.189	3.090	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)CC1CC1	95820131	BEJIDMDQQCKBCC-DGUDUIIESA-N	533.666	3.117	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95845809	SRMOBIZRJZUISC-MZLICYQSSA-N	546.690	3.066	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]1CO2	95892889	CMDXATVLXHEPLP-KIFXHHALSA-N	512.582	3.443	0	1	KGAF	
C=CC(=O)NCCN1C(=O)N(Cc2ccccc2)Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21	103287266	VXCBUMCIOKCXNK-UHFFFAOYSA-N	556.671	3.225	0	1	KGAF	
CCN(Cc1ccccc1)Cc1ccc(S(=O)(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1	103301266	LGGMLBDNZBDWKA-UHFFFAOYSA-N	515.657	3.038	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104373557	FNQYBEYGMASAAD-WUFINQPMSA-N	607.752	3.390	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	104378802	YXNKBTUFMLMMGD-URLMMPGGSA-N	607.752	3.328	0	1	KGAF	
CCc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)no1	114181422	JHPYABVAUDUEST-SJORKVTESA-N	513.643	3.204	0	1	KGAF	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O	150352390	PUBXIIADYBXHSN-CXZSYOLWSA-O	800.916	3.471	0	1	KGAF	endogenous,in-man
CCCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1	169697467	GWZGMZVWURNLOZ-JHOUSYSJSA-N	709.958	3.159	0	1	KGAF	
O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](c3ccccc3)N3CCNCC3)s2)s1)[C@H](c1ccccc1)N1CCNCC1	169697791	ZJVZJCAPXRNFML-NSOVKSMOSA-N	692.941	3.078	0	1	KGAF	
C=CC(=O)N1CCC(c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(C)c3)c(C(N)=O)nc2CC)CC1	205341894	OVIJPRKXAGWPIR-UHFFFAOYSA-N	574.774	3.298	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)C=CC[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](C(C)C)OC(=O)CCNC2=O)cc1	253635881	DYZHVKTZFDMAPX-GADNOHKBSA-N	592.689	3.445	0	1	KGAF	
C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)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]21	253699117	SUWXCVINJBVOAI-FIVUOCGESA-N	618.808	3.042	0	1	KGAF	
CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@H]2C[C@@H](C)[C@@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O	253861512	CGTSIOOWWWIZQG-UZMPDTERSA-N	886.122	3.432	0	1	KGAF	
C[C@H](CCC[C@@](C)(O)COS(=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]1C[C@H]3O	255272117	UTBBBXZUPUXYGZ-SOEZCIRFSA-N	532.740	3.325	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]5(C)[C@@H](C(C)=O)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1	255278014	WSKNJFAAXOLTQT-XRWLOAASSA-N	899.081	3.369	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1OC[C@@]23[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@H]2CC(=O)[C@@H](c4ccoc4)[C@@]2(C)CC(=O)[C@H]13	276935296	PGTAYRVRANEPEM-AYBXJPTRSA-N	658.741	3.111	0	1	KGAF	biogenic,in-vitro
CCCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	299864183	QQYFOBHCCINZCF-LPNVWDJUSA-N	953.217	3.486	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCc1ccccc1	299874665	BTDWHLUKVZBAOJ-UPRLRBBYSA-N	551.684	3.199	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC	299880802	MWPJKLPUJBHEAH-CHZKFRDHSA-N	578.776	3.253	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)N8CCOCC8)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586914664	XKBIKYUHXLQFRI-GKTQBONQSA-N	717.926	3.489	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C(=O)O)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205258	OKHDWCKIYOFCHQ-JOYGVZFFSA-N	593.612	3.422	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CCCN2CCC4(CC2)C(=O)NCN4c2ccccc2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293138	FLHFGZZIIDYCBW-YGGVYMOZSA-N	811.860	3.139	0	1	KGAF	
CCn1cc(-c2nn(-c3ccccc3)cc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1	587297496	CJSMZEZEOCNYEH-HVEYJFLESA-N	696.713	3.015	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCCC24CCCCC4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311208	BISJQZKNBDHLDI-HRISKUTGSA-N	582.646	3.159	0	1	KGAF	
O=C(O)c1ccc(-c2ccccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587319284	MXOVSPBKSCMIKL-XPIHEAMSSA-N	642.613	3.002	0	1	KGAF	
O=C(O[C@H]1C[C@H](n2cc(F)c(O)nc2=O)O[C@@H]1CO)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12	653708468	LKSPPCNHWCHCRG-XUVXKRRUSA-N	549.342	3.298	0	1	KGAF	
COc1nccc(I)c1[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963154171	WXRDPJHLEYAYMO-WCQYABFASA-N	517.345	3.487	0	1	KGAF	
Cn1cccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O	1857585422	FRWRUBLLRVFDRZ-UHFFFAOYSA-N	517.554	3.367	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c([C@@H](CCO)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(=N)[nH]c1	2356297754	XZZHKPNOMMHTQP-QNSGGPJCSA-N	630.698	3.325	0	1	KGAF	
COC(=O)c1ccc(O)c([C@@H]2C3=C(O[C@@H]2C(C)(C)O)[C@@H](C(=O)CCc2ccccc2)[C@H](O)C=C3OC)c1	2356337758	BUYHVQYKLADDJT-LLUKFRMWSA-N	508.567	3.409	0	1	KGAF	
C[C@H](CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)NCCS(=O)(=O)O	2356390798	LUBLVJXOGCYWKT-HMGQIZMFSA-N	557.794	3.394	0	1	KGAF	
C[C@@H]1CC[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(=C2[C@@H]1C)C=C[C@H]1[C@]3(C)CC[C@H]2C(C)(C)[C@H](O)[C@@H](O)C[C@]21C	2356419214	KGDLSCYYZVWTEV-RZMOMBFZSA-N	632.835	3.239	0	1	KGAF	
CC(C)[C@@H]1Oc2ccc(cc2)C=CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1NC(=O)[C@@H](C(C)C)N(C)C	2356587006	VQVWXDPUQDBOFU-FKWFRFQNSA-N	559.711	3.470	0	1	KGAF	
CC1=C2C[C@@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@@H]2CC[C@@H]1[C@H](C)[C@@H]1CC[C@H](C)CN1C	2356592947	QPROHGSYTDPALP-ICLIIWHNSA-N	589.814	3.296	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c([C@@H](CCO)c3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C](N)C=C1	2356874829	WNNAQMPWAZHQQB-QNSGGPJCSA-N	631.706	3.156	0	1	KGAF	
O=C1CN([C@H](C(=O)NCCN2CCOCC2)C(c2ccccc2)c2ccccc2)C(=O)c2cc(Cl)ccc2N1	755874	RCKPMFVRKXHNBI-NDEPHWFRSA-N	547.055	3.383	0	1	KGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@@H](C(=O)O)c1ccccc1	28020042	QHBUUVXOSDZZGA-KEVKATSASA-N	672.726	3.401	0	1	KGAF	
Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCNCCCCCCC(=O)NO	43198374	YNGUMMOPMXVZSN-UHFFFAOYSA-N	552.455	3.096	0	1	KGAF	
Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cccnc4)cc3)[nH]n2)cc(N2CCN(C)CC2)n1	84652061	QWIZDNILTWWLHJ-UHFFFAOYSA-N	513.606	3.492	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2ncc(C3=CCCC3)cc2C1=O	95735096	PGLSEMLPCXRKER-FUMQJTLXSA-N	507.587	3.370	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	95833867	PKCNCLZVHJVMFK-YYDVJCTNSA-N	502.656	3.475	0	1	KGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NCC(F)(F)F)O[C@H]2CO3)c1	95893182	RKECGHSSKXUWCJ-CBQOVEMMSA-N	535.519	3.397	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1	95901949	CRNISVWSFUFTQR-BXFJNEMGSA-N	556.612	3.336	0	1	KGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1	104351902	XGWBBLXVTHOLKB-FQLXRVMXSA-N	558.679	3.414	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	104453267	XTHSYAAHIPBYFX-VEEOACQBSA-N	633.790	3.344	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)CSC(=S)c4ccccc4)CC3)nc(NC[C@@H](C)O)c2cc1OC	105115223	GSQCETDQODVLKL-QGZVFWFLSA-N	541.699	3.197	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)CCOc4ccc(F)cc4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105124696	LIDHVOKZMUZOHZ-HSZRJFAPSA-N	580.661	3.375	0	1	KGAF	
Cc1nnc(C(=O)NC2(C(=O)N[C@H]3CSc4cc(-c5cc(Cl)cc(F)c5-c5nnn(C)n5)ccc43)CC2)o1	142250234	XRYUXASBLSDNDZ-KRWDZBQOSA-N	554.995	3.254	0	1	KGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)s4)nc23)N1	144862358	SMFJJONDCFRDTF-DHDCSXOGSA-N	513.530	3.084	0	1	KGAF	
Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2c(N)nc(N3CCN(C)CC3)nc12	148032973	ROPAFQXATPDSSV-UHFFFAOYSA-N	515.626	3.079	0	1	KGAF	
Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1C[C@H]2COC[C@@H](C1)N2C(=O)OC1(C)CC1	205025146	MLASPWOAHBDBIF-SJPCQFCGSA-N	520.583	3.371	0	1	KGAF	
COc1ccc(CN(Cc2nc(=O)c3c([nH]2)CCOC3)C(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1	208821737	HXVFMRKSTGSLPO-UHFFFAOYSA-N	548.615	3.114	0	1	KGAF	
NS(=O)(=O)c1ccc(OCCCN2CCC([C@](O)(c3cccc(F)c3)c3nccs3)CC2)cc1	211118018	NLPDQBANAXKJTJ-DEOSSOPVSA-N	505.637	3.347	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Oc4ccccc4Cl)cc32)[C@@H](CN2CCOC2=O)CN1	219019388	JBYVFLDCBOXWPG-QZTJIDSGSA-N	514.026	3.266	0	1	KGAF	
C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1O)C2(C)C	255220742	JCDHPWIMRDHSED-SEZBRHFESA-N	532.630	3.074	0	1	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@H](Nc2ncnc3c2ncn3C)[C@H](O)[C@@H]1O	299815104	BYVJEJAJTFHTPY-CAJRBMQSSA-N	589.782	3.180	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)ccc1OC	299887884	ZPBUIFZBRCUZDX-JYQZRRITSA-N	514.619	3.036	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4cccc(NC(N)=O)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587242586	UXHONNMKEWJQAP-UHFFFAOYSA-N	517.571	3.319	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H]([C@@H]2CCCN(c4ccc(C(F)(F)F)cc4)C2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289671	QOABHDLKDHGRHM-HGSCPGCUSA-N	673.637	3.200	0	1	KGAF	
Cc1nc2ccc(C(=O)O)cc2c(Cl)c1CC[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292617	XCWRAXHUASQGEX-PULWVQDRSA-N	708.116	3.496	0	1	KGAF	
COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1ccccc1F	587293946	LTIOGIPYNGIFHL-NVGCTPTOSA-N	676.646	3.364	0	1	KGAF	
Cc1ccc([C@]2(Cn3ccnc3C(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587297676	HZXBROVKSMORPM-VXUDEVRBSA-N	672.731	3.428	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)([C@H]2C[C@@H]4C=C[C@H]2C4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311282	QMGGCMOQKHQPAK-UGDRJQMNSA-N	614.647	3.004	0	1	KGAF	
CC(C)CN(C[C@@H](OP([O])([O])=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	621477303	BKYMTJYPYJIZMU-OEMFJLHTSA-N	583.600	3.396	0	1	KGAF	
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(=Nc4ccccc4)[nH]c3[C@H](C)[C@@H]2[C@@H]1O	2356319831	IOWGZULLMXPSFE-QHHOIVCJSA-N	512.720	3.446	0	1	KGAF	
COC(=O)[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@]4(C)[C@@H](c5ccoc5)CC(=O)[C@H]4[C@]3(C)[C@H](O)C[C@@H]12	2356422449	CWTDSZFZZNGELD-QBOSCHGHSA-N	660.757	3.357	0	1	KGAF	
CC1(C)CC[C@H]([C@]2(C)OC(=O)[C@]34[C@H](O)C=C5[C@H](CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]7O)CC[C@]56C)[C@@]3(C)CC[C@H]42)O1	2356808907	ALGDYBGONRDVJC-AAEMVIAASA-N	698.872	3.467	0	1	KGAF	
C[C@@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1	4381100	XGMDOKOFUXZXFY-MEIPAHJSSA-N	545.636	3.337	0	1	KGAF	
CC[C@H](C)CNC(=O)C[P@](=O)(O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	27300880	ZQDBBPUTYSTPQE-HSWHJCFASA-N	662.769	3.494	0	1	KGAF	
CN(C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O	27626376	JRMALWSMSWLAHG-UWNKZCSISA-N	712.796	3.188	0	1	KGAF	
COC(=O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1Cc2ncccc2C1=O	27900023	FGJCVOIMFXKYOT-YJAMSFDDSA-N	592.737	3.169	0	1	KGAF	
COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1	64712238	GHPPFLCBLQBVTN-RZBJZMOUSA-N	541.648	3.283	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)N[C@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1	71331956	KOPYHSKMDVXZJU-SVBPBHIXSA-N	538.714	3.054	0	1	KGAF	
CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](N)CCCCN)C(C)C)O4)c(=O)nc3o2)cc1	72127010	RKMKEBPMBUKCRS-SKUAPYOTSA-N	722.884	3.169	0	1	KGAF	
O=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1	72176912	QDCAVNQUDWDLDZ-SANMLTNESA-N	602.696	3.013	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	82165707	XNMBIRMDKQWZBR-RRPNLBNLSA-N	536.673	3.104	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cc(OC)ccc2OC)C1	82199286	BVEWNDLBXNATQI-CZTZKLFOSA-N	519.639	3.229	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)OC	95542064	WBHAHKAAUWGEAL-CCXWDTFASA-N	812.018	3.297	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@H]1CC[C@H]2CCC[C@@H]21)C(=O)N[C@@H](CC(C)C)C(=O)O	95543756	UJSOJPDHNUFLSP-DHPDJKFRSA-N	783.024	3.387	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95833767	DFBAPZSNBAKQTL-FYQCMVGJSA-N	619.737	3.476	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95836097	ZIJFJOAGUVTJFO-IUKKYPGJSA-N	500.640	3.229	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)C2=O	95837689	CVZIUKBPLPTJBW-XFAGBWLFSA-N	585.683	3.476	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	95847069	FTHSYOCLCTUJQN-HOOSLVGPSA-N	585.683	3.476	0	1	KGAF	
COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1	102846677	IOOKOVSIRAEBPQ-LUOFYKQISA-N	550.700	3.109	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104539755	NZXQGTOJNUKPOA-JWQCQUIFSA-N	555.672	3.465	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548484	ZSFOUYWMICBEIF-UIOOFZCWSA-N	555.672	3.465	0	1	KGAF	
CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5cnccn5)n4)c3CO)ncc2c1	143255084	KAQHQLJRJOECDA-UHFFFAOYSA-N	528.548	3.133	0	1	KGAF	
Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2cn3c(n2)S(=O)(=O)CC3)cn1C(C)C	149815295	QXUCOTMTPHLQTD-UHFFFAOYSA-N	508.522	3.337	0	1	KGAF	
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	169289534	GRNFGBBADZIGAQ-FECVKQHTSA-N	873.090	3.235	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@](O)(C(=O)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	169373369	NDMPLJNOPCLANR-SLCNZEEUSA-N	768.952	3.420	0	1	KGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3OCC3OCCO3)cc2)no1	169696417	BQPKHWXTNSWBQZ-PKTZIBPZSA-N	505.527	3.295	0	1	KGAF	
COCCN(CCOC)Cc1ccc2cc(C(=O)[C@@H]3C=NN(c4ccc5nc(C)[nH]c5c4)[C@@H]3N)[nH]c2c1	205250709	NKOQGUAOVGXWMB-IDISGSTGSA-N	503.607	3.037	0	1	KGAF	
O=c1[nH]ccn1-c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)[nH]c4cc3Cl)cc2)cc1	220852746	QAVIVMPCBMAKTA-LUGTWXOSSA-N	531.956	3.330	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](O)C[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	255225718	LEORFFVSVUWAEY-BWWDBXEMSA-N	534.690	3.110	0	1	KGAF	
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)[C@H](O)[C@H](O)[C@]34C)C2(C)C)O[C@@H](CO)[C@H](O)[C@@H]1O	255264361	SFCNZEYHTLQNER-TZPOGZMISA-N	691.903	3.143	0	1	KGAF	
O=C1[C@H]2[C@H]3CC[C@H]([C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc4ccccc24)CC1)[C@@H]3O	261494664	VKVBDORNIIAKBR-OJBMSFSZSA-N	508.688	3.227	0	1	KGAF	world
COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1	299874612	BQMAFMWHVIIXHX-ZONZVBGPSA-N	502.611	3.144	0	1	KGAF	
O=C(c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1	586962486	XGAYABRXUQBWAK-LZYPDUGYSA-N	537.686	3.008	0	1	KGAF	
Nc1cc2nc(CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cn1	587225625	TXSJRIWLSNMSKF-KAYWLYCHSA-N	591.672	3.422	0	1	KGAF	
COCOc1ccc([C@@]2(c3cccc(Cl)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587287041	UXQIDOLPVMOWTK-CBECFOCPSA-N	693.101	3.476	0	1	KGAF	
CC(C)(C)OC(=O)NCCC[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293736	BRJQJLVNYMBNRT-CLLZSQAGSA-N	679.719	3.096	0	1	KGAF	
COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1	587361526	ZGJDAIMBTKCONZ-CASAGUCWSA-N	658.631	3.407	0	1	KGAF	
C=c1[nH]c2n(c1=O)C=C(c1ccc(OCCN(C(N)=S)c3c(O)ccc4c3Oc3cc(O)ccc3[C@H]4c3ccccc3C(=O)O)cc1)NC=2	957877288	NLTRCBNXVIGJJE-WJOKGBTCSA-N	675.723	3.408	0	1	KGAF	
O=C1CC[C@@H]([C@H](O)S(=O)(=O)O)NC(=O)C2(CCCCC2)NC(=O)O[C@H](c2cccc(Cl)c2)CCCCCCN1	1772627710	HBDTUQSIMOOGHU-QNWVGRARSA-N	588.123	3.362	0	1	KGAF	
C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCOCCOCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12	1772633944	PEXQGECJXSNLDT-PMERELPUSA-N	697.855	3.101	0	1	KGAF	
C[C@H]1[C@H]2C3=CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)CC[C@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1CO	2356563044	OKAOWZWQYKSWPC-AKRXXWPLSA-N	634.851	3.320	0	1	KGAF	
CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@H]3C=C(COC(C)=O)[C@H](OC(C)=O)[C@]4(OC(C)=O)[C@H](OC(C)=O)[C@H](C)C[C@@]4(C3=O)[C@H]1C)C2(C)C	2356593536	NSUWVJXZRLXOEN-RYYJPSCKSA-N	590.666	3.110	0	1	KGAF	
CCCC[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@@H](C)CC	2356712463	DBRQOXPBANMULX-KGQBCUBISA-N	548.633	3.480	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1OC	769404	QTBMLTIGWIFUDF-ZCYQVOJMSA-N	561.477	3.073	0	1	KGAF	
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	17545590	LXWLOFYIORKNSA-DJSRENIBSA-N	622.708	3.148	0	1	KGAF	
COC(=O)N[C@H](C(=O)N1CCN(n2c([C@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1)[C@H](C)O	28705763	HXRSIYGUHRDYOW-PWWNZBMUSA-N	705.744	3.238	0	1	KGAF	
COc1cc(Nc2nccc(N3CC[C@@H](NC(=O)Nc4ccc5c(c4)OCO5)C3)n2)cc(OC)c1OC	45229917	RPMUHLTUQBLTIL-MRXNPFEDSA-N	508.535	3.375	0	1	KGAF	
CC(C)(C)NC(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1)C(C)(C)C	49889283	BYPIFVHCIKCYHF-BSEVETGLSA-N	722.928	3.221	0	1	KGAF	
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2C(F)(F)F)C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])=C(C)N1	73369403	WNRRBZBUCDCTFP-IBGZPJMESA-N	547.439	3.220	0	1	KGAF	
COc1ccc(CCNc2nc(N3CCN(c4ncccn4)CC3)nc3cc(OC)c(OC)cc23)cc1OC	82127594	PARWPVXGOPSCRJ-UHFFFAOYSA-N	531.617	3.435	0	1	KGAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(N(C)C)cc(OC)c3[C@]2(O)[C@@H]1O	95556534	WCPIWTNROBMQAL-IDAMAFBJSA-N	505.567	3.193	0	1	KGAF	
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)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	95613442	VFBNPUXBNLZXPI-YXWYXRIGSA-N	797.939	3.105	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)C(=O)Nc1ccccc1	95846108	FQYQBMSUJNJETQ-JXQFQVJHSA-N	532.601	3.113	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	95852897	GAZXHMFIMHCKKU-FZVPRWPTSA-N	576.760	3.381	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@H](C)[C@@H](OC)CN(C)C3=O)c1	95868151	CTXMNAKEZUVJQX-SYZUXVNWSA-N	610.733	3.466	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@H](C)CC	96300184	XLLMFVRPJDGUQS-XSEHOCRISA-N	735.883	3.213	0	1	KGAF	
CC(=O)O[C@H]1C[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@@H]1CO[P@@]1(=O)OCc2cccc(C)c2O1	96904205	ZBQDXRTYOUMUGQ-LIAOLRHWSA-N	557.290	3.164	0	1	KGAF	
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCc4ccccc4)ccc3N2)c(O)c2cccnc21	101048944	MMSQJHYDMCWCQK-UHFFFAOYSA-N	610.718	3.198	0	1	KGAF	
COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ncc(CC(=O)O)s3)cc21	114518688	FSTZWHGPIRPCHD-UHFFFAOYSA-N	523.976	3.272	0	1	KGAF	
C[C@H]1O[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[C@@H](O)[C@@H]1O	118936966	NQOMDNMTNVQXRR-SDYBCWRKSA-N	504.664	3.485	0	1	KGAF	endogenous,in-man
COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCC6(CC5)COCC(=O)N6C)cc4c3)n2)c1	144180381	LCJLIMIOPIJJMN-UHFFFAOYSA-N	527.585	3.236	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1nc2ccccc2[nH]1	201522990	AYWJKYHALCJUMS-JBUDQFAYSA-N	508.623	3.467	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@H]2N(CC=C(C)C)c3ccccc3[C@]23CCC(=O)N(CCc2ccccn2)C3=N1	254051031	LKBNIFCNTLKUNY-PDDLMNHVSA-N	528.609	3.352	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)Cc2ccccc2OC)C1	299875704	DJDYWSHDPMGVAV-YPAWHYETSA-N	503.640	3.150	0	1	KGAF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@H](C)CC	299888185	ZZHHAOSCDALGFU-LIKDZFNVSA-N	506.647	3.432	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)NCc3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cccc12	586942595	YASHCFNGJRCQRV-UHFFFAOYSA-N	503.588	3.320	0	1	KGAF	
O=S(=O)(NCCc1nc2ccc(CN3CCOCC3)cc2[nH]1)c1cc(Br)ccc1Br	586943424	WBFMHAMCAHITCK-UHFFFAOYSA-N	558.296	3.441	0	1	KGAF	
COc1ccccc1-c1nn(-c2ccccc2)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587298306	LFGGOHHZPWZUID-ZQMHRICISA-N	694.693	3.499	0	1	KGAF	
Cc1cc(CN2CCC[C@@H](C)C2)c(C)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587298862	CSCAMQDXNATFTH-VIYOTZRKSA-N	661.748	3.486	0	1	KGAF	
CC(C)C[C@H](c1ccccc1)[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310768	LOFREZFBZZNMHM-LTXAJPQPSA-N	592.641	3.094	0	1	KGAF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21	962634370	JVDFKLZMBINPDB-WNBDVCCSSA-N	666.690	3.136	0	1	KGAF	
C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NC[C@@H](Cc3ccccc3)N(C)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1	1772590363	HVKNWLMBWSOMCP-ABZOQRJVSA-N	711.885	3.317	0	1	KGAF	
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)c5cnn(C)c5)C(=O)N4C3)cc(OC(C)C)nc2c1C	1857626712	KZNDYVVTPVWUAJ-FFUXZZNLSA-N	805.955	3.223	0	1	KGAF	
COc1ccc(OC)c(N=c2[nH]c3c(s2)C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]3CC(=O)NC2CC2)c1	2356313592	MGFHLUDWZZFZRH-ZPCYOTRUSA-N	515.676	3.410	0	1	KGAF	
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2OC(=O)C=Cc1ccc(OC)c(OC)c1	2356356938	OSGULNOCFPGGSK-PAQCCDPDSA-N	597.749	3.159	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@]4(C)[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@H]2C1	2356538589	JYRLJMGCWRCDMT-OZVRTXAZSA-N	678.860	3.483	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C3CC(C)C3)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@@H](C)[C@H]1O	2356614096	HOMBQUINDCIKEH-XWBBZWAYSA-N	758.003	3.307	0	1	KGAF	
CC[C@H](O)C=CC=CC(=O)O[C@@H]1C(=CC(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@@H](O)C[C@H]3C[C@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4CC(=CC(=O)OC)C[C@@H](C=CC(C)(C)[C@@]1(O)O2)O4)O3	2356647208	FHGLMEYTRPWSLO-QBPFPEDASA-N	921.043	3.251	0	1	KGAF	
CC(C=CC=CC=CC=C(C)C(=O)N[C@H](C(=O)O)[C@H](O)C(N)=O)=CC(C)=C[C@@H]1N=C(C=Cc2ccc[nH]2)O[C@@H]1C	2356699029	ZMCUTJOWWLFLCH-LWGQKRLESA-N	548.640	3.137	0	1	KGAF	
C[C@H](C=CCC=CCC=CCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)OP(=O)(O)O	2356712113	QKKCTDWZCAKFGT-UXHICEINSA-N	502.545	3.499	0	1	KGAF	
COC(=O)C1=C2[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)C[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@@]3(C)[C@@H]2CCC1	2356727434	NOVOLPMLVDPXJH-MBKGKETBSA-N	690.695	3.032	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)CC[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCO)COC[C@@H]6C[C@@]78CCC[C@@H]7NN[C@@]4(C8)[C@@H]65)[C@@H](O)[C@@H]3O)c2c1O	2356776296	SNVXPZBOLGYYQU-YTTOFIPJSA-N	814.929	3.330	0	1	KGAF	
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C	2356794730	ICNZKSPVMAZBDY-QIINYSELSA-N	771.042	3.258	0	1	KGAF	
CC=C(CNCC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@H](CO)CC1=CN[C](N)C=C1	2356867991	GBMIZDIRFRQZEL-MPENKAFTSA-N	646.717	3.015	0	1	KGAF	
COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(OC)cc4)cc3)[C@@H](CC(C)C)C2=O)nn1	72141094	KFUAXWWXCBLUQT-NDEPHWFRSA-N	585.727	3.163	0	3	KGAF	
O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)C2=O)N(Cc2ccccc2)C1=O	199226534	LDFJEEUGZKOHAI-WDYNHAJCSA-N	552.675	3.166	0	3	KGAF	
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=C/c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	27442574	HQCOOTGNXBQGGV-WYVYYAETSA-N	674.743	3.346	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc3c(Cl)c[nH]c3c2)C1	28826196	FDFBUYVNQGVOKO-PUZWTLIVSA-N	532.984	3.452	0	1	KGAF	
CCCCCC(=O)Nc1ccc(-n2cnn(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1	72175205	KBWXFPDDLFZRMG-RUZDIDTESA-N	511.533	3.011	0	1	KGAF	
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CO	82060993	FNGQJYFATSWAGM-VABKMULXSA-N	505.656	3.095	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OC[C@@H]1CCCN1C	82084370	ZIBYXBBIRYIMHZ-PKOBYXMFSA-N	511.069	3.026	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCC(C)(C)N(C)C	82084432	YPUVVAFMVLOJMW-JOCHJYFZSA-N	512.632	3.303	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82198299	WLPNGRABPMTMEB-NGASHPJCSA-N	506.640	3.035	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236949	HYZIOABJRWKMOJ-TZYHBYERSA-N	535.110	3.029	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)c1nccs1	95593835	YNZXZEUJVZVXSR-VABKMULXSA-N	568.700	3.258	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)O3)cc1	95825569	WYZZDAWEWLOQIJ-IEOSBIPESA-N	582.723	3.172	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1	95832737	SGMICWNHOXKECI-RRQZXNHTSA-N	615.671	3.446	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2c(NC(=O)c3cnccn3)cccc2C1=O	95833807	QUBNYOYZPRCGDK-OHUGHZGNSA-N	509.651	3.461	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95834823	IWXBPKNLJDGCTB-ANSQWYIGSA-N	623.700	3.306	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95854134	YHPGSYJSBQWSKM-LGVUCKNBSA-N	566.680	3.183	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95855041	KFKIQILHOYPHKH-UZEJHQAJSA-N	524.618	3.428	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@@H]3[C@@H](CO)O2)cc1	95900313	WDVMFXWGGYMVKP-BBVYRSAVSA-N	509.603	3.460	0	1	KGAF	
NCCN(CCO)CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1	104961438	WZJKORLTLHSXRC-HHHXNRCGSA-N	562.692	3.323	0	1	KGAF	
CC[C@H]1OC(=O)/C(C)=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)[C@@H]2NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C	169360380	ZSXFSOAHDGQXOT-HKFUTZGTSA-N	623.832	3.334	0	1	KGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2(CC)CC2)cc(N2CCCCS2(=O)=O)c1	206785343	XXWQGSPRFKTEBP-UIOOFZCWSA-N	528.719	3.283	0	1	KGAF	
COC(=O)[C@@H]1C[C@@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	222939911	CXGFHAFDFOMUEC-VHCZIGLYSA-N	591.640	3.487	0	1	KGAF	
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	255218797	HUWNUSVUJDHPHX-NGOXVENTSA-N	734.894	3.481	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc3ccccc3)O2)c(=O)nc1O	299804614	QIBKQTXHBSUGPL-ITQDGIIPSA-N	507.480	3.234	0	1	KGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587045473	KJPSNNZLLVEFQZ-JCGRVDTESA-N	737.814	3.205	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128109	IWJYIEJQFYRPOG-WHHDSKRTSA-N	917.802	3.027	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(F)c(F)c2[nH]1	587231696	UYKMDKMVUQGTPS-UHFFFAOYSA-N	649.729	3.041	0	1	KGAF	
C[C@]1([C@H]2C[C@H]2c2c(F)cccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288738	IOZOTHQTLUYDSI-LARILEOLSA-N	629.033	3.251	0	1	KGAF	
CC(C)c1ccc2c(c1)[C@@]1(CCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312090	JKXMKNXNBKPYKE-HJSWHDQHSA-N	604.652	3.251	0	1	KGAF	
Cc1ccccc1-c1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1	587317398	VHTJEQQUZMQEKT-PUJFXAHDSA-N	602.592	3.206	0	1	KGAF	
COc1cc2c3c(c1)O[C@H]([C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H](C2)C3=O	587429561	PUOLBFZDCKUWQF-NWWUHRASSA-N	644.814	3.030	0	1	KGAF	
COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@@]2(CN1C(=O)c1ccccc1)N[C@H](C)Cc1cc(Br)c(F)cc12	587759246	FHTPRLQDMOUWAQ-VZZISFDBSA-N	533.394	3.195	0	1	KGAF	
CN1CCC(n2cc(-c3cnc(Nc4cccc(Cn5nc(-c6cnn(C)c6)ccc5=O)c4)nc3)cn2)CC1	653701087	SKYVULSSHXSXRL-UHFFFAOYSA-N	522.617	3.356	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(CN1CCC(C(F)(F)F)CC1)c1c[nH]c(C=O)c1	961951221	NXBAPUZRBRFGJN-OLWNVYNHSA-N	639.675	3.037	0	1	KGAF	
CC(C)OC(=O)C1(N[P@](=O)(OC[C@H]2O[C@@H](c3cnc4c(=N)nc[nH]n34)[C@](C)(F)[C@@H]2O)Oc2ccccc2)CCCC1	1772647930	JBSLPJCTYBVGNM-BOIPZOIESA-N	592.565	3.124	0	1	KGAF	
CCOC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)n(C)c2)n(C)c1	1857537294	NOOCXCBBYBEUSO-UHFFFAOYSA-N	619.634	3.083	0	1	KGAF	
CCCCCCC(=O)N[C@H]1CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O	1857630840	LAGVMRBLCZKRMC-PZBSVLGOSA-N	684.923	3.036	0	1	KGAF	
Cc1cc(Nc2ccc3ccccc3c2)ccc1C(=O)Nc1cn(C(C)C)c(=O)n(C2(C(=O)N[C@H]3CC(=O)O[C@@H]3O)CC2)c1=O	1857641110	BTGMTHBOODBMHN-QCDSWUKFSA-N	611.655	3.288	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)CC[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCO)COC[C@@H]6C[C@@]78CCC[C@@H]7NN[C@@]4(C8)[C@@H]65)[C@@H](O)[C@H]3O)c2c1O	2356355221	COQPOAXHIWTZEH-HJAAOWOWSA-N	830.928	3.035	0	1	KGAF	
CC=C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](C)C[C@H](C)CCC)[C@H](C)OC1=O	2356629415	CUJBKWCXRLZJMY-FVQLSNTDSA-N	699.890	3.004	0	1	KGAF	
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)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]21CO	2356646679	LXXFDFNZMAGSJN-HPIWHXOUSA-N	638.883	3.297	0	1	KGAF	
CC=C(C)[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)OC(=O)C(C)=CC[C@H](O)[C@H]1C	2356784190	NOJSWHRVVVMCLD-UUKINCQISA-N	826.045	3.238	0	1	KGAF	
O=C(O)CNC(=O)C=CCCCCC[C@@H]1O[C@@]2(CCCCC[C@H](O)[C@H](O)CCCCCCCOC[C@@H](CO)NS(=O)(=O)O)CCC[C@H]1O2	2356789234	DAVDCTJXQUAOEC-VCUFMJLISA-N	708.912	3.141	0	1	KGAF	
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(N)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)C(C)C	2356791246	IMSYIYUBXNRUQG-SQWYXISYSA-N	506.596	3.104	0	1	KGAF	
Cc1cc(C)cc(C2=C3N=CC=C3CN2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H](COC(=O)[C@H](C(=O)O)[C@@H]3NCCC[C@@H]3CO)[C@H](O)[C@H]2O)c1	2356815340	CQDAMASOMBAZBB-JMVPMQSNSA-N	823.852	3.208	0	1	KGAF	
CC(C)C[C@H](NC(=O)N1[C@H](C)CCC[C@H]1C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O	3927595	ODDARQUBFJIPRJ-PBIIQAGSSA-N	527.666	3.173	0	1	KGAF	
Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1	3976775	LHLMXUIIDZMSKK-NRFANRHFSA-N	506.569	3.241	0	1	KGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O	4077078	GRUOPCCKRJXKGY-KJXAQDMKSA-N	529.435	3.400	0	1	KGAF	
CN1CCN(CCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)C1=O	26151748	KQBXKNMHEJHPCA-SYQUUIDJSA-N	685.863	3.316	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O	26505505	QHSSQFJZPOJIOL-RULDIGERSA-N	559.707	3.459	0	1	KGAF	
N=C(N)N[C@@H](C(=O)NCC(=O)N1CCC(c2nc(-c3ccc(Cl)cc3Cl)no2)CC1)C1CCCCC1	26834678	GDKUZGFWZLGNRP-HXUWFJFHSA-N	536.464	3.298	0	1	KGAF	
CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O	26937384	GQNWAMVWAYLDGZ-PLBHUYDJSA-N	749.991	3.131	0	1	KGAF	
C[C@H](O)Cn1nnnc1-c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)N)CCc3ccccc32)cc1	29480748	VQGPEALQTUXPFB-KDYSTLNUSA-N	567.694	3.480	0	1	KGAF	
CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cccc(N3CCOCC3)n2)CC1	40872911	ONKXLVFEZLVASI-UHFFFAOYSA-N	521.083	3.075	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	42852126	DKSXMHRSKSOZAT-MPPVSAIVSA-N	510.638	3.273	0	1	KGAF	
O=C(C[C@H]1CCNC[C@@H]1Cc1cc(-c2ccccn2)on1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	50631781	DBKPDLLBLWIVNN-UXHICEINSA-N	500.603	3.402	0	1	KGAF	biogenic
CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cnccn3)C2)cc1	82213270	NLNJWWQXABBOBU-ZWEKWIFMSA-N	516.642	3.294	0	1	KGAF	
CC(C)[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1	84588856	DRJJXKUAPGVURE-RRUGLXHKSA-N	692.666	3.426	0	1	KGAF	
OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc4c(c3)[C@@H](c3cc(O)cc(O)c3)[C@H](c3ccc(O)cc3)O4)c2)[C@H](O)[C@H](O)[C@@H]1O	85982708	FICNVOULKMUCLH-CMCQSSSPSA-N	616.619	3.124	0	1	KGAF	in-man
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1	95609735	HCQSWAXEJLAQFZ-XYPUQJIVSA-N	791.007	3.161	0	1	KGAF	
C[C@H]1O[C@@H](CC(=O)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	95610208	QPDQWAKVIALSEL-QMMGGIKOSA-N	841.911	3.454	0	1	KGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1ccncc1)O2	95703531	NLFSWGHGYXLIAA-MPCDZSKCSA-N	504.587	3.145	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCOCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	95735694	HDWGWTYDTDHGLT-DYLHXGEVSA-N	546.686	3.016	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95754670	RHIGXZRNAAHAOD-GNBJCERTSA-N	523.630	3.014	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95850300	SBBCZPBEKAUNBW-GNBJCERTSA-N	590.743	3.280	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)c3ccncc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95861335	RWCQFJGOOHAVAK-FUMQJTLXSA-N	564.643	3.252	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1	95889178	HFOVSJWDXYDBKJ-GZGNHOFSSA-N	507.587	3.131	0	1	KGAF	
CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3nonc3C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1	96174184	ICDNOXRGCRALSG-UHFFFAOYSA-N	630.525	3.303	0	1	KGAF	
CC1(C)C[C@@H]2C3=CC[C@H]4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC[C@]2(C(=O)O)C[C@@H]1O	100829682	JAJHTUPNVRLALX-PGCTYDFGSA-N	650.850	3.001	0	1	KGAF	endogenous,in-man
CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CN(C(=O)NCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103261769	NNYZSCCBOGOBTK-WILCIIBSSA-N	601.670	3.369	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1OC	104198544	VVHUXYRJYKQLAJ-UPVQGACJSA-N	531.053	3.211	0	1	KGAF	
CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1	104330873	PWSKULLFPNUDJX-RMUDUWAUSA-N	570.781	3.342	0	1	KGAF	
Cc1cccc2c1NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O	104348465	OLPFDMQAVSOTJE-IZLXSDGUSA-N	607.752	3.328	0	1	KGAF	
COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC(C)CC3)C(=O)[C@H]24)c1	104762440	ZBONOCGHDMYDLK-BYHVNRAISA-N	564.727	3.355	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1	163601756	YVGDQYCTRQZVQZ-NDEPHWFRSA-N	690.823	3.311	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2	164212916	ARKAIGCRMITGRA-FIBWVYCGSA-N	653.777	3.036	0	1	KGAF	
CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@@]2(O)[C@@H](OC)CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132	195502268	LJUNDBXGQFYTAM-QEKRHFMCSA-N	573.429	3.499	0	1	KGAF	
COC(=O)[C@@](C)(O)[C@](O)(C[C@H](C)CC/C=C(/C)CC/C=C(\C)CCCC1=CCN(CC(=O)O)C1=O)C(=O)OC	238741184	BXUMMDVJUSSJPJ-RGDBSRLCSA-N	551.677	3.317	0	1	KGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccco2)[C@@H](O)CNC2CCCCC2)cc(N2CCCCS2(=O)=O)c1	299854226	WGTPDGWMVISXRN-UIOOFZCWSA-N	532.707	3.266	0	1	KGAF	
CCOC(=O)C[C@@]1(c2ccc(Cl)c(Br)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282281	LGRYTMOCGJPNCO-SFYVGNGQSA-N	721.937	3.161	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(COc4ccccc4Cl)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587286782	SRPKQYGQIPHHRJ-NSBDNBHFSA-N	653.036	3.463	0	1	KGAF	
C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288529	JHGLCSINDSJLPI-NTEIDTTQSA-N	618.557	3.087	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Cl)cc(Br)c2F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289869	GSNVCVDFQZSAOF-OLWZCUMPSA-N	653.837	3.192	0	1	KGAF	
CC1=C(C)C[C@H]([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@H](C(=O)O)C1	587315758	IFNZWSHFONDQMQ-WBXNQIJNSA-N	674.699	3.239	0	1	KGAF	
CC(C)c1cccc2c1OCCC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316942	TUDCRXLHVOIBJY-DPLHRRMOSA-N	620.651	3.087	0	1	KGAF	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	587585966	ADFMHIKLBPSQST-BKMJKUGQSA-N	542.548	3.382	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1	587759028	ZXFZKLMNFKLYOF-PPHZAIPVSA-N	611.505	3.483	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2c(N)cccc2Br)cc1	587936533	KMGYLAADCLVSCA-BFAFEZNVSA-N	757.495	3.240	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(CC1OCCO1)c1cccc(C)c1C	961949929	LQARZDSYGBFDEW-XNMCCTNNSA-N	571.674	3.002	0	1	KGAF	
OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC=C(c2ccccc2)[C@@]32NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)[C@H](O)[C@@H](O)[C@@H]1O	962953578	JIDOFBMBYSCHGZ-TWQIRPHSSA-N	641.639	3.213	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCCc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](C)N(C)C1=O	1772589987	DBCWMJXIDHBLSB-XCEMHEFNSA-N	536.692	3.480	0	1	KGAF	
CN=[S@](=O)(NC)c1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)cc1	1772635614	JFFFZMCKQKFSPM-LUGTWXOSSA-N	556.044	3.442	0	1	KGAF	
COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCCC5)C4)c3c2)cc1NS(C)(=O)=O	1857535865	JVOBDXHFBRMCQG-IBGZPJMESA-N	510.620	3.275	0	1	KGAF	
CC(C)(O)CCC(=O)[C@](C)(O)[C@]1(C)[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C	2356620066	DIELLGOYKSUKFX-MHVPBVNVSA-N	534.734	3.334	0	1	KGAF	
C[C@@]12CC[C@]3(C)C(=C1C[C@@](C)(CO)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2)CC[C@@H]1[C@]2(C)CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]2CC[C@@]13C	2356640618	JRUMWYZLACCEFR-GVKOZBINSA-N	650.850	3.145	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O	2356741482	RDFYNJULNCUNKD-RIRWXEAMSA-N	730.951	3.039	0	1	KGAF	
O=C(O)[C@@H]1[C@H](C[C@]23CCCC[C@@H]2CNc2ccccc23)c2cc(O)c3c(c2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)CC[C@]1(O3)O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356774877	FESXGWGVIXZQPR-LTJIUXKRSA-N	808.885	3.447	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)NC(=O)[C@H]([C@H](C)OC(C)=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C	2356822477	FVYMRVAKZSUKNW-HXLAFOHPSA-N	812.018	3.112	0	1	KGAF	
CCCCCCNC(=O)O[C@@]12CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]1(O)CN(S(=O)(=O)c1ccc(C)cc1)C2	72137486	BLDSGFCMOYXVKL-NSOVKSMOSA-N	612.746	3.398	0	3	KGAF	
O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O	199209237	VHNFVKGLLJBDBQ-NSOVKSMOSA-N	604.748	3.000	0	3	KGAF	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1	777290	SDWOZTIUUHCFLI-VMPREFPWSA-N	572.731	3.443	0	1	KGAF	
CCCCOC(=O)CNC(=O)[C@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCCCC	27086663	LCLQLWSNOKUOIF-SFTDATJTSA-N	588.565	3.077	0	1	KGAF	
CCOC(=O)CNC(=O)NCCOCC1=C(C(=O)OCC)[C@H](c2ccccc2Cl)/C(=C(\O)OC)C(C)=N1	27654237	ARUDLXWXICCXRJ-DVSFFSCISA-N	537.997	3.010	0	1	KGAF	
O=C(O)C[C@@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=NC[C@H](O)CC3)c2)CC1)c1cnc2ccccc2c1	28374194	BPHOLQPIRGUPKO-AOYPEHQESA-N	543.624	3.384	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O	28706055	ZQMKCJICQLQZGA-ZIUUJSQJSA-N	613.844	3.193	0	1	KGAF	
CC(C)Cn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(Br)cc4)n(C)n3)nc2n(CC(C)C)c1=O	29230588	YMDLEEXBLCIDHR-UHFFFAOYSA-N	572.464	3.379	0	1	KGAF	
CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2cc(O)ccc2[nH]1	29553609	OALTVEIXZKIZDK-MNUOIFNESA-N	539.677	3.161	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C	33831219	ULQXKOIGVXLOOC-YFUPHGOJSA-N	500.684	3.183	0	1	KGAF	in-man
O=C1NCc2cccc(n2)CNC(=O)c2coc(n2)-c2coc(n2)-c2cccc(n2)-c2nc(co2)-c2nc1co2	49777835	QUPRQFVIANMWRO-UHFFFAOYSA-N	536.464	3.270	0	1	KGAF	
C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOC[C@H]2C)n1	49781096	PXSMNVPKWLGGBS-DHIUTWEWSA-N	615.739	3.020	0	1	KGAF	
COc1cc(N2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nc(OC)n1	72131712	PJBQTVHHXYRYPB-FQEVSTJZSA-N	665.569	3.487	0	1	KGAF	
CS(=O)(=O)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1	73167513	AHLIXENKXIAXIP-UHFFFAOYSA-N	555.059	3.056	0	1	KGAF	
CNC(=S)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	82181292	HCFUDIHHXTTYHK-HSZRJFAPSA-N	518.724	3.118	0	1	KGAF	
COc1cc(CC[C@H](O)C[C@H](CCc2ccc(O)c(OC3CCCC3)c2)OCO)cc(OCO)c1O	85595704	MVUWODIPFAXNLW-UNMCSNQZSA-N	506.592	3.408	0	1	KGAF	biogenic,in-vitro
COc1cc(OC)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O	95597525	BWKVOCFLMWMOEO-QWMXJGQVSA-N	524.522	3.272	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7C[C@](C)(C(=O)O)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@@H]5CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	95615535	GIQGWHSRWQUCSD-WHITXGOPSA-N	750.923	3.223	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95820525	MGSCZTDFMFVTBN-SBZVUBOMSA-N	615.774	3.266	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95832725	PNAJLPKSBCVWQH-SGQNLQFHSA-N	579.719	3.338	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95846100	MJYNLHWFXPCVJP-MHPIHPPYSA-N	570.643	3.014	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95846156	KEJFTVNXBCIWBZ-JXXFODFXSA-N	516.561	3.238	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95856423	BUMIYGCBXGWVRL-YHGPEZAFSA-N	617.746	3.037	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95859534	SQBTVDLOUYEYHC-LZJCXSABSA-N	570.643	3.014	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cccs1)O2	95860479	ILIYURMIYKSCIB-YGKZAACZSA-N	605.739	3.467	0	1	KGAF	
O=C(NCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)OCc1ccccc1	104334130	OSGQFDBNWKGYCG-FIRIVFDPSA-N	627.742	3.216	0	1	KGAF	
O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1	114403387	GOHPECNXVXBRSI-UHFFFAOYSA-N	506.519	3.297	0	1	KGAF	
Cc1nc(F)ccc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1	118800743	SFGUZNYAVKBIGN-UHFFFAOYSA-N	514.569	3.285	0	1	KGAF	
NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc1-2	139781416	XSSKRRBMJIKXHR-UHFFFAOYSA-N	592.486	3.492	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N(C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CCCCNC(=O)/C=C/c1ccc(O)cc1	169692104	IHDGRMXKGXPBRQ-NUHMKJEBSA-N	853.974	3.309	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1[C@@H](OC(C)=O)C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12COC(C)=O)[C@H]3OC(C)=O	238767563	BRVRDEHTQOJXCX-LDBIBUDWSA-N	632.703	3.305	0	1	KGAF	
CC[C@H](C)CNC(=O)C[P@](=O)(O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	253856484	ZQDBBPUTYSTPQE-MOXRBOSHSA-N	662.769	3.494	0	1	KGAF	
CC[C@H](O)C[C@@H]1CCC[C@]2(C[C@H]3OC(=O)/C=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O)[C@H](O)[C@](C)(O)CCCCC/C=C/[C@@H]4CC(C)(C)O[C@]4(O)C[C@@H](O2)[C@@H]3C)O1	256014914	ZACXIZMUUXGJHL-JUWDLNLJSA-N	770.998	3.302	0	1	KGAF	in-vitro
C[C@H](CCC[C@H](CO)COS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	261496684	KAOLEMQCYWHOJQ-NATNSRFCSA-N	532.740	3.182	0	1	KGAF	endogenous,in-man
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)CNC)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	299806375	HCQXRNXSSCCVIH-NMEHFJKNSA-N	723.009	3.260	0	1	KGAF	
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)N6CCN(CCC(=O)O)CC6)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	299852538	UIOLEYQSBMFFPP-JCOBRUORSA-N	891.153	3.055	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1	299882212	PIRDJNDGFHIWFT-CSBHBGLHSA-N	590.721	3.144	0	1	KGAF	
O=C(O)c1cccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12	586943429	WKTDRIIOUSTAJQ-UHFFFAOYSA-N	503.172	3.307	0	1	KGAF	
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)[C@@H](O)[C@H](O)[C@H]1O	586996683	SIGHXUZHNFTKOH-BMODKXSASA-N	671.892	3.106	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](C2(COc4cccc(F)c4Br)CCC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290175	STWDPYPDPYJSOF-CCWOLWBXSA-N	703.510	3.415	0	1	KGAF	
Cc1nn(Cc2ccccc2Cl)c(SCC(=O)O)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314172	JZVFQNIOPDSLEI-WVPAHBLKSA-N	741.171	3.021	0	1	KGAF	
CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2sccc2S1(=O)=O	587615900	ZUWLBETVVBXZOI-ROSOWXQZSA-N	549.586	3.347	0	1	KGAF	
C[C@]1(c2cnc3[nH]cc(I)c3c2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963670184	XZVBNTHNQHBAIE-VMODYCNZSA-N	596.425	3.463	0	1	KGAF	
COc1cccc([C@]2(Cn3cnc4c(nnn4Cc4ccccc4)c3=O)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1	963699238	BLGYFUVQWYOBPQ-KPUYCTTMSA-N	685.741	3.102	0	1	KGAF	
COc1cc([C@@H](CO)[C@H](OC)c2ccc(O[C@@H](CO)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O	1772615071	UQOVSXIRZKTFMV-WIWHYGFKSA-N	530.570	3.061	0	1	KGAF	
CC(C)C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2cccs2)NC(=O)C2(CCCC2)NC1=O	1772649258	HLBZZYQILTVYQW-WPUBAZMZSA-N	552.741	3.431	0	1	KGAF	
FC1(F)CC[C@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=N[C@H]3CCN(c4ccccn4)C3)[nH]2)C1	1857653893	TYLCUGJKUXBFOZ-GJZGRUSLSA-N	506.483	3.482	0	1	KGAF	
CC(=O)OC(C)(C)[C@H]1O[C@]23O[C@@H]1C[C@H](C)[C@@H]2[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O	2356395204	NCPUFUMYGPQEOY-SVCXTYEESA-N	692.887	3.053	0	1	KGAF	
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]3Nc3cc(F)ccc34)c3ccc(F)cc3N[C@H]21	2356406942	LMYSVGFJYHSMCH-IZYSNDASSA-N	700.746	3.328	0	1	KGAF	
CC(=O)O[C@]12CO[C@@H]1C[C@@H]1O[C@H](c3ccc(O)cc3)O[C@@H]3[C@H](O)C4=C(C)[C@H](O)C[C@]4(C(C)(C)O)[C@H](OC(=O)c4ccccc4)[C@@H]2[C@@]13C	2356431690	AVBFIJHUOKVCCJ-HSOVEKHQSA-N	650.721	3.340	0	1	KGAF	
COC(=O)C1=C2[C@]3([C@H]4C[C@H]5[C@@H](CC[C@H](C)N53)[C@]2(O)C4)[C@@H]2CC[C@H](OC(C)=O)[C@H](OC)[C@H]2[C@@H]1C(=O)Oc1ccccc1	2356465230	KUDYWEJATPUNHI-GYXFPOSBSA-N	565.663	3.041	0	1	KGAF	
CC(C)=C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@@H](O)C5(C)C	2356564989	KQDRBMHUHNJNGK-VAFQJWSDSA-N	634.851	3.090	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C3CC(C)C3)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@@H](C)[C@@H]1O	2356614095	HOMBQUINDCIKEH-QQFDAILISA-N	758.003	3.307	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@H](OC(=O)c2ccoc2)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)[C@@H]3O	2356619554	KEFSSCNIGGZESY-SCIBFRTBSA-N	632.659	3.214	0	1	KGAF	
COC(=O)[C@@]12CC[C@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1C[C@](C)(C(=O)O)CC2	2356700959	OARKDIFOKKKSTO-BDKZOKIWSA-N	809.003	3.063	0	1	KGAF	
CC(=O)OCC(=O)O[C@@H]1[C@@H]2[C@H](Oc3ccccc3)[C@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)[C@]1(OC(C)=O)C[C@H]1C(=O)C(C)(C)C[C@H]12	2356738591	MLEMRUJKRXLUOK-RHHIGJCLSA-N	686.751	3.116	0	1	KGAF	
CC(C)CCC1=C2N=CC=C2CN1O[C@@H]1[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]1O	2356816331	CZZXYEPZYRNRRL-JNECDHAISA-N	676.675	3.283	0	1	KGAF	
COC(CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1(C(=O)NCc2ccccc2)CCCCC1)OC	205714701	JOJJVHVYASBDME-VWLOTQADSA-N	506.647	3.423	0	3	KGAF	
COc1ccc(CN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1	768249	RYJYOCYOJIYBBR-MHZLTWQESA-N	535.641	3.421	0	1	KGAF	
Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1	14211085	ZJQXQBNPHQGXKR-VJGNERBWSA-N	617.703	3.214	0	1	KGAF	
CC[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	14942884	DQMCOXURPZMVFV-PMJXQHFJSA-N	591.815	3.446	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)Cc1c[nH]c2ccccc12	26179476	KRQLJBVWNMGWSG-MOZWKJSSSA-N	538.648	3.058	0	1	KGAF	
CCOC(=O)C[C@@H]1O[P@@](=O)(OC[C@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21	26675589	YOLJQHZMNWACNZ-IIJSHQOZSA-N	512.839	3.180	0	1	KGAF	
O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1	26749812	JKBJGEBTZREIFV-VWLOTQADSA-N	554.669	3.466	0	1	KGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F	27563178	RQBJCPKLQFRGBI-FHWLQOOXSA-N	513.557	3.386	0	1	KGAF	
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(Cl)ccc4OCc4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O	28103215	DGZKRHKJMSCQBD-GCIMQYBHSA-N	569.449	3.353	0	1	KGAF	
COCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)cc2n(CCCOC)c1=O	28567846	VYYMINSABRJEHP-UHFFFAOYSA-N	538.576	3.388	0	1	KGAF	
COc1ccc([C@H](Cc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC	28958079	FAPFLIWIGPTUPT-YADHBBJMSA-N	500.617	3.258	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C1CCCCC1	29390705	NRXQAECBMWPEJK-CXDXLJMYSA-N	661.866	3.212	0	1	KGAF	
OC[C@@H]1O[C@H](n2cnc3c(NCc4cccc5ccccc45)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O	36272697	OBIGJKQYTBWBCG-IOUIBGKWSA-N	515.595	3.354	0	1	KGAF	
C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCNCC4)cc3)cc2)nc(N2[C@H]3CC[C@@H]2COC3)n1	49793656	FFOSMKDQFMVOLX-ZFWHIUCFSA-N	585.713	3.185	0	1	KGAF	
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccncc3)CCN2)c1	49802646	MCXKQZCXENNNEH-YPKYBTACSA-N	657.784	3.295	0	1	KGAF	
Cc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)NCCCN2CCN(C)CC2)co1	82071593	RHTHPVFHZNUEEH-SANMLTNESA-N	535.714	3.436	0	1	KGAF	
COc1cc2nc(NCCc3ccc(S(N)(=O)=O)cc3)nc(NCCCOC(C)C)c2cc1OC	82129287	BICRNJCZNGLCPH-UHFFFAOYSA-N	503.625	3.176	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95606378	KSMBSRZMXQIWHU-PFJAOXCSSA-N	835.060	3.340	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=N[C@H](C)[C@@H](O2)[C@]1(C)O	95610252	LYTDHICTWWDMSI-OHVLUQOPSA-N	744.964	3.059	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O	95771793	CAYVERVTSCJBAC-FJRSXGRASA-N	691.873	3.337	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccncc2)O3)cc1	95824026	WYZZDAWEWLOQIJ-IHMCZWCLSA-N	582.723	3.172	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104335510	YDTHHPWJIQOAPQ-IZLXSDGUSA-N	593.725	3.163	0	1	KGAF	
COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	104452674	VTPKGTBCIFQAIE-LOYHVIPDSA-N	634.774	3.406	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621360	JDCLRNIXIUNFBA-URLMMPGGSA-N	605.688	3.484	0	1	KGAF	
CNC(=O)c1cccc(CSc2nc(N3CC[C@@H](O)C3)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1	113377944	GGYIOAQCIRVUSI-OAQYLSRUSA-N	529.622	3.086	0	1	KGAF	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	139799293	OMVRKRVDDRUXPW-QCRNLCAHSA-N	500.684	3.183	0	1	KGAF	
COC(=O)c1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149121749	GUTOCTQLMMUUBN-UHFFFAOYSA-N	521.549	3.086	0	1	KGAF	
CC[C@H]1[C@@H]2C[C@H]3C4=[N+](C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@@H]5O)N3[C@@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1	238783230	GGNJPXRWUXOLKL-WDJVESFSSA-N	519.618	3.355	0	1	KGAF	
CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@]2(O)[C@H](OC)CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@]132	299815902	LJUNDBXGQFYTAM-QWSSOSPPSA-N	573.429	3.499	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(-n5cccn5)c(F)cc4[nH]3)cccc12	586934220	CWANUGVNHXUARN-FQEVSTJZSA-N	521.578	3.002	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2c1	586946050	FZJFLCLRSHDMSC-SFHVURJKSA-N	542.639	3.497	0	1	KGAF	
Cc1ccn2c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(-c3ccc(F)cc3)nc2c1	587291752	BIFKFOBANLCPNM-BMNFKJGUSA-N	670.646	3.399	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)[C@@]2(CC1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587301711	JTAFHTQRYRCSSM-JVWNMQBVSA-N	705.757	3.449	0	1	KGAF	
COc1cc(OCc2ccccc2)cc(OC)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305339	DNNOCAUIJHPJJL-KNMLIEANSA-N	688.682	3.233	0	1	KGAF	
Cc1ccc(SC(C)(C)[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587313362	GZZXYGZAQRYQFW-QYTFUOJBSA-N	610.681	3.144	0	1	KGAF	
NCCc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)cc4)c3)CC2)c1	653887947	DBHHKKMPGXLNOE-SANMLTNESA-N	534.607	3.472	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1ccc(CN2CCOCC2)cc1)C1CCC1	961779207	BQSZETAQJMEUGA-VLSLJKOQSA-N	610.755	3.254	0	1	KGAF	
CC(C)C[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O	1772633584	CLSFYQHIABHVHP-SVBPBHIXSA-N	548.728	3.289	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](CC(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Br)cc3)c3ccc(Cl)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1857576561	VMXFZHVJIHCEHS-NFTWDBOBSA-N	738.968	3.312	0	1	KGAF	
CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)C[C@@H]4[C@]3(C)CC[C@]3(C)[C@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)[C@H](O)C[C@@]43C)C2(C)C)OC[C@@H](O)[C@H]1OC(C)=O	2356463213	SHMNNDAZBCNJJK-HAMKZLLKSA-N	855.072	3.141	0	1	KGAF	
C[C@@H](C=C[C@@H](C)[C@@H](C)COS(=O)(=O)O)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356545785	NTBUNKCCGAKWEX-VQSKPQMBSA-N	544.751	3.347	0	1	KGAF	
CCC(=O)O[C@H]1[C@@H](C)[C@]23C[C@@H](C)[C@@H](OC(C)=O)[C@@]2(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)=C[C@@H](C3=O)[C@H]2[C@@H]1C2(C)C	2356593539	NSUWVJXZRLXOEN-WAIRSISFSA-N	590.666	3.110	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[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=O)C[C@@]54O)C3)C[C@@H]2OC=O)C[C@H](OC=O)[C@@H]1O[C@H]1C[C@H](OC=O)[C@@H](OC=O)[C@@H](C)O1	2356620752	DOMHWKQEPDYUQX-ZKUYNRPISA-N	920.999	3.122	0	1	KGAF	
OC[C@@H]1O[C@H](c2c(O)cc(C=Cc3ccc(O)cc3)c3c2O[C@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)[C@H](O)[C@@H](O)[C@H]1O	2356655133	YOPYGGKAYWMQAB-WVLXBMFASA-N	616.619	3.166	0	1	KGAF	
C[C@@H](CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356845279	ODCMYURABUZDRD-YVADATHFSA-N	548.769	3.226	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)[C@@H](CO)CC1=CN[C@H](N)C=C1	2356867428	WRTGRNWNKCDQAH-VDIAJEHOSA-N	604.656	3.262	0	1	KGAF	
CC(C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	787245	OWYDJCZTSVIRQZ-XZOQPEGZSA-N	505.059	3.156	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCC5CC5)c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	26577501	LHTKMEGKNZOTLL-UHFFFAOYSA-N	711.249	3.453	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1N(C[C@@H](O)CNC(=O)[C@@H]2N[C@@H]([C@@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C	27201004	FPOGADOXSWEXEE-MXPRHIMTSA-N	741.037	3.164	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)[C@@](CC(=O)O)(C(=O)[C@H](N)Cc3ccccc3)C[C@H]12	28089769	SFYFAXOLSVDJLP-PDAVHJDBSA-N	645.757	3.083	0	1	KGAF	
CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O	28460849	HVYMUGCBVZIYRG-WSOYEBOPSA-N	511.663	3.358	0	1	KGAF	
CCOC(=O)CN(C(=O)c1ccc2c(c1)O[C@H](OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1	40865027	ZAFQXFCKRWUKCR-NDEPHWFRSA-N	516.554	3.079	0	1	KGAF	
Nc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(Nc5cccc(N)c5)nc(N[C@@H]5CCNC5)n4)cc3)n2)c1	49679538	MOTMKDNZZLGTRL-AREMUKBSSA-N	649.768	3.284	0	1	KGAF	
Cc1cc(N)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC1CCCC1	49708964	GWAKEPMKDIHDIJ-GYGTVUFYSA-N	582.767	3.092	0	1	KGAF	
Cc1cc(F)ccc1NC(=S)NCCCC[C@H](NC(=O)CCCc1nc2ccccc2c(=O)[nH]1)C(=O)O	71295267	GUSAVEFSAAAZIQ-NRFANRHFSA-N	527.622	3.420	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](C)O)OCC	82220661	BKHYNQNHENFVCX-COPCDDAFSA-N	512.584	3.233	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@@]2(C)C[C@H](C)[C@H](O2)[C@H](C)[C@@H](O)[C@]1(C)O	95542281	DPMGZYJANDGOBO-HRCWVDDVSA-N	687.912	3.310	0	1	KGAF	
C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC[C@H]1C(=O)N(C)C)c1ccc(NS(C)(=O)=O)c(F)c1	95572709	IQOAMFFVHITITM-LIRRHRJNSA-N	559.586	3.088	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NCc1ccccc1)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O	95595123	FFYQWQOIWRIXMB-DVWYUSIZSA-N	744.886	3.454	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1	95606793	KJJKIDWSYKGDGR-ORUFUGNUSA-N	817.981	3.232	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C	95680520	YFTKZPWGCAXANX-STSQHVNTSA-N	558.623	3.392	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@H]1C	95691734	IFTYRDLVJFCQIR-XVTZWQNCSA-N	615.627	3.366	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)Cc1cncnc1	95708350	LMCYGWFVACRRKL-OSWQYVSFSA-N	514.623	3.183	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(=O)c4ccccc4)[C@H](O)[C@H](C(C)=O)[C@](C)(O)[C@@]13OC2(C)C	103179365	SYDCEQMAOGKNHL-QZRHBGLISA-N	594.657	3.274	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	104453263	XTHSYAAHIPBYFX-IGYGKHONSA-N	633.790	3.344	0	1	KGAF	
COCCOCCOCC(=O)NCC1CCN(c2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1	105134846	WBLYGPSNTMFWOK-UHFFFAOYSA-N	567.687	3.271	0	1	KGAF	
O=C1CC[C@H](N2C(=O)c3cccc(OCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)c3C2=O)C(=O)N1	118428562	LVHBPJYWOSHALG-VWLOTQADSA-N	556.594	3.128	0	1	KGAF	
C[C@@H](O)[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc(NC(=O)c4ccccc4)nc32)[C@](C)(F)[C@@H]1O	142692231	RNRUCLGNYQYKGV-OGXZYPNYSA-N	507.522	3.025	0	1	KGAF	
CC(=O)NC[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1	143990753	MMGKDZASQNKZGW-CPJSRVTESA-N	546.962	3.128	0	1	KGAF	
Nc1nccn2c([C@H]3CC[C@H]4CNCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	145520565	ZNXJVIMHAMGCOT-HKUYNNGSSA-N	550.545	3.322	0	1	KGAF	
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)c1cccnc1CC[C@@](C)(OC(=O)c1ccccc1)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O	169291985	WTRGNKRBOZTZCU-PYMTWWKESA-N	987.961	3.136	0	1	KGAF	
CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2O[C@H](C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169334744	XMTXQDIZYVDCJX-JLKBIEKASA-N	509.569	3.095	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)/C=C\c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)[C@H]3OC(C)=O	238754901	TXFGQQCHKBHRQF-UCCQLKIASA-N	636.694	3.400	0	1	KGAF	
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C	255203466	CRXRQFFODZQTFZ-NLZMTKDDSA-N	764.994	3.200	0	1	KGAF	
COC(=O)/C=C/[C@]12COC(C)(C)[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312	257405735	DJFLHRMMRIDIKR-RITBHSNSSA-N	586.634	3.455	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC	299878234	IQZIYBILMCLBHE-KPLVRAHFSA-N	505.011	3.087	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2	299882780	QIKDPKCFFYLDHI-NWSMARCJSA-N	630.742	3.426	0	1	KGAF	
O=S(=O)(NCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(Br)s1	586942335	KEDJKVHBKUSYIW-UHFFFAOYSA-N	504.331	3.159	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Cl)nc(Cl)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128014	HDOORZNFOKUVNP-GKXKVECMSA-N	907.691	3.407	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(N(C)C)cn4)nc3c2)c(=O)n(-c2ccccc2)n1C	587195588	XPDNALVJPKXVFG-UHFFFAOYSA-N	503.588	3.290	0	1	KGAF	
Cc1nn(-c2ccc(Cl)cc2)c(C)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286240	PYOXJHNGKLZEQY-NOPWWDKOSA-N	651.068	3.093	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)cc(C(F)(F)F)c2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290676	KRVPPWACCVXYJJ-IWSDUILQSA-N	685.398	3.124	0	1	KGAF	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587355435	DKQCXQOEXCHNQZ-XCXATYBOSA-N	644.604	3.304	0	1	KGAF	
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	618005544	AMUBZPULDIMIKH-GCAVOBIOSA-N	520.707	3.120	0	1	KGAF	
CC1=C(C(=O)Nc2ccc3c(c2)OCO3)[C@@H](c2ccc(F)c(C(=O)NCc3ccccn3)c2)NC(=O)N1	653825219	CBBCUNUDUOFOKM-HSZRJFAPSA-N	503.490	3.146	0	1	KGAF	
CC[C@H](C)[C@@H]1NCCc2ccccc2CCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O	1772621114	RGMOACDBUCYVNU-DIMQNKOASA-N	520.718	3.260	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1)[C@@H](O)CC(=O)NCCc1ccccc1	1857538481	FGOPLKUUDUOOTQ-SZHYKVQFSA-N	741.934	3.085	0	1	KGAF	
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nnc(NC(=O)CCCCCC(=O)O)s4)cn1c23	1911573465	DFNFHAFLSGVKDE-HNNXBMFYSA-N	558.636	3.338	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23CC[C@@H]4[C@H]([C@@H](C=C(COC(C)=O)[C@H](OC(C)=O)[C@@]12O)C3=O)C4(C)C	2356454776	XLPLYIPUTHRBCU-KFXWMWGXSA-N	500.588	3.228	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@H](O)[C@@]1(OC3(C)C)[C@@H](C)C[C@@H](OC(=O)c1ccccc1)[C@H]2OC(C)=O	2356485239	YBVKMVCZNISULF-VENJZKBQSA-N	652.693	3.429	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356665397	FVNFFLRFGDISJF-YLUXPSQMSA-N	557.695	3.321	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(C)=O)[C@]3(C)[C@H](C(C)=O)CC[C@@]43O)C2)O[C@@H](C)[C@H]1O[C@@H]1C[C@@H](O)[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	2356672590	QJCQLSCHXQYDCB-IUSHUPDMSA-N	955.145	3.119	0	1	KGAF	
COC[C@H]1O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@@](C)(O)[C@@H]2C2=CC[C@H]4[C@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@@H](O)[C@H](O)[C@H]1O	2356714634	DHWHIUKSBPWEHK-HXYSONPNSA-N	664.877	3.088	0	1	KGAF	
CCOC(=O)CC[C@@]1(C(=O)OCC)C[C@@H](CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCCC=C21	203469112	XUFFTHYRCOJCBI-PIIWDFAUSA-N	530.618	3.129	0	3	KGAF	
Cc1ccc(NC(=O)Cn2cnc3sc(C(=O)N4CCC(C(N)=O)(N5CCCCC5)CC4)c(C)c3c2=O)cc1Cl	2925805	LACMOKJKWHTRLO-UHFFFAOYSA-N	585.130	3.313	0	1	KGAF	
CCN(CC)C(=O)OC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1	14096661	QKSXEJNMSRTCRE-OAQYLSRUSA-N	603.669	3.183	0	1	KGAF	
O=C(O)/C=C/c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	26491314	OMPRNQOGULTMHK-ZOTAXNQESA-N	629.658	3.219	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(F)cc(F)c1F	27184039	MXAXOGCXUDHSDF-DCFHFQCYSA-N	560.525	3.384	0	1	KGAF	
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(=O)OC)CC2)[C@H]1c1ccc(F)c(F)c1	27526395	FANFEKCLDFPOHE-VWLOTQADSA-N	585.608	3.187	0	1	KGAF	
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(S(=O)(=O)c3ccccc3)CCCNC2)C(=O)O)cc1	27998387	RBYPTCVDQLQTJV-MUAVYFROSA-N	552.649	3.079	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@@H]3OCC[C@H]23)OC2CCCC2)cc1	28459595	HROGQBIYFLWWNM-QLHPUIKHSA-N	590.695	3.020	0	1	KGAF	
NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)NCc2cccs2)CC1	36284907	SICAXKZLNAOVKP-XMMPIXPASA-N	618.591	3.174	0	1	KGAF	
CSc1ccc(CN[C@@H]2CCN(C(C)=O)C[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	40953708	JZPMYTFIIOECOU-FGZHOGPDSA-N	522.593	3.053	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C	49778177	SKRPUDBVEVKBAT-WEBJDVROSA-N	734.938	3.021	0	1	KGAF	
CC(=O)CCCC[C@@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C)C(C)C	49784664	WPASHCDGVMUZKC-GRPUOVBYSA-N	743.003	3.281	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COCC[C@H]6[C@H]5C)CO4)[C@H](O)[C@H]3O)c2c1O	85511177	REKDQMQQTXTTJJ-HJYALSAMSA-N	680.747	3.029	0	1	KGAF	biogenic,in-vitro
Cc1c(C(=O)CCc2ccccc2CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C(=O)O)cc2c1O	85511519	PTFPVYADZQUUBP-AFHPYJQDSA-N	632.662	3.037	0	1	KGAF	biogenic,in-vitro
CC(=O)O/C1=C(/C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)/C(CO)=C/[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@H]1OC(C)=O)C2(C)C	85540124	WSNAVAQCPMPRBC-KGEPRWODSA-N	636.691	3.167	0	1	KGAF	biogenic,in-vitro
CC[C@H](C)C(=O)O[C@@H]1[C@H](COC(C)=O)[C@H](COC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(=O)c3ccoc3)C[C@@H]3[C@@H](COC(C)=O)[C@]2(OC3(C)C)[C@@]1(C)O	95099477	BYBJUXIBJSBJBJ-IBFIDLKOSA-N	722.781	3.182	0	1	KGAF	biogenic,in-vitro
CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95565269	KSMBSRZMXQIWHU-ASBGUQOISA-N	835.060	3.340	0	1	KGAF	
COc1ccc(Cn2c3nc(CCCC(=O)O)nc4c(ncn4Cc4ccc(OC)cc4)c-3nc2=O)cc1	95583055	LDKFGXSUVAJCJX-UHFFFAOYSA-N	514.542	3.009	0	1	KGAF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)CCCC/C=C\CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C	95606684	TYPCHVOQBNWVPM-YRTUFKOPSA-N	795.923	3.228	0	1	KGAF	
CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)OCc3ccccc3)[C@@H]3[C@H](C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O	95606741	OFWACGBQPJTWDP-FBABUYBOSA-N	823.889	3.368	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O	95850512	ZPKIBRRZDOWINY-BVFVYWQFSA-N	546.624	3.384	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95852604	RBLAJUHVOYBQPD-UMQWNRPGSA-N	619.737	3.476	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95857280	XCQWCPCQWMBPNF-CJYOKPGZSA-N	619.737	3.476	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1	95901880	VIZOEWJOWGMLTK-WFHOOFKDSA-N	508.619	3.317	0	1	KGAF	
CCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)c2ccccc12	96902042	NHDIEQXJYYBIDY-DDRZZHAPSA-N	625.015	3.167	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3SC)C2)c1	104609907	SOEXWJUFGNXUCA-FBILRYNDSA-N	535.666	3.332	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5C[C@]5(N(C)C)C4)cn3)nc2n1C1CCCC1	118727747	SRXMHCDCBDEWCA-PPHZAIPVSA-N	502.623	3.163	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	165666232	IAMGHHWAHBPUMU-GQQJEHHBSA-N	675.893	3.447	0	1	KGAF	
CC(=O)O[C@@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	169370976	UDRTUFZNVUDRLU-LGTGPBFRSA-N	516.038	3.303	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169729314	VMOWTFKEBHEKNC-PSCLSREOSA-N	842.044	3.066	0	1	KGAF	
C=CC(=O)Nc1cccc(-n2c(=O)cc(N(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1	222977371	ITWMMRVAYBEPLR-UHFFFAOYSA-N	554.655	3.475	0	1	KGAF	
COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)C=NCCNCCNCCN=C2	254239088	XMEUERRTPNIWEK-UHFFFAOYSA-N	517.630	3.287	0	1	KGAF	
CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]24C)[C@@H]3C1	255220840	JDRWDXHHITVTPF-RHRHJIESSA-N	632.791	3.424	0	1	KGAF	
CCCC(=O)[C@@H](C)[C@@H]1C[C@@H]2[C@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4OC(=O)c4ccc(OC)cc4)[C@@H]3OC(C)=O)[C@@H](O)[C@@]12C	299809865	RRPSBWSRMLRXIK-ZIVRPEPISA-N	844.992	3.244	0	1	KGAF	
CNc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OC[C@H](OCC(=O)NCc5ccccc5)[C@@H]34)cc2o1	299871168	XYJQAPJUZPUXPF-CBEYOYJVSA-N	765.886	3.288	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)[C@@H](O)c3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	299886992	YDPPZGPZROZRNG-XDFFSJMGSA-N	559.663	3.192	0	1	KGAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c(F)c2)c1	587146942	AGYVKONHWZBOSK-UHFFFAOYSA-N	518.545	3.493	0	1	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2cncnc2[nH]1)OCc1ccccc1	587226271	WGMPLULRWNOSKO-UIOOFZCWSA-N	577.645	3.234	0	1	KGAF	
COc1cccc(COc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2OC)c1	587305989	HDHXJQUUNRXOQC-QPBKTWBUSA-N	688.682	3.233	0	1	KGAF	
CC(=O)C[C@@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318797	HYUUECMALBGBAL-UGBINNLJSA-N	724.715	3.090	0	1	KGAF	
C[C@]1(CN2C(=O)c3c(sc4c3CCCC4)N/C2=C\Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587319220	LVAWMIUBQXLAGT-AHNZVNHRSA-N	727.188	3.201	0	1	KGAF	
CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587605472	CUTIABJQQAVAAH-LEAFIULHSA-N	553.589	3.223	0	1	KGAF	
CN1C(=O)C[C@H]2CN[C@](CO)([C@]3(O)CC[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5C(=O)C[C@@]43C)c3cccc1c32	963021340	GPUYKUSMKNBTMP-GESRMMBOSA-N	536.713	3.241	0	1	KGAF	
COC(=O)[C@@H]1C[C@@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C	963062442	CWUHNINMNOWOHG-GKPABXROSA-N	649.697	3.238	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H](C)[C@]2(O)[C@@H]3NC(=O)C[C@]3(C)[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@H](C)[C@@H]1O[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@@H]1O	2356367478	FGFVPYSTRAPSCT-KAPOZOFOSA-N	705.930	3.241	0	1	KGAF	
CO[C@@H]1C=C(C)C[C@H](C=CC=CBr)OC(=O)[C@H](C)[C@@]2(O)C[C@H](O[C@@H]3O[C@H](C)[C@H](OC)[C@H](O)[C@@H]3OC)[C@H](C)[C@@H](C1)O2	2356681290	PEEGMFDJRIRCQO-PYYPFHGUSA-N	633.573	3.389	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@H]3[C@@H](C)C(=CC(=O)N(C)CCO)CC[C@H]32)[C@@]1(C)C(=O)OC	2356694802	JEPIEBDHKJYZEP-ZKOJJWLHSA-N	517.663	3.472	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2[C@H](O[C@@H]3CC=C(C(=O)O)C(=O)N3C)[C@]3(OC2(C)C)[C@@](C)(CCC[C@@]3(C)O)[C@@H]1OCc1ccccc1	2356708468	QSXDUAFEQVYDGG-UFAKWALKSA-N	571.667	3.207	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCCN3CCOCC3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2	2356713289	DKCIWJYPHAOZBA-RNAHPLFWSA-N	610.752	3.138	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](O)C[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]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]2C1	2356747746	UQWJOPVYLXZYCS-UYRCQQILSA-N	664.833	3.093	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H](CCc1cc(OCCO)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)[C@H]1C[C@@H](CCO)CCC[C@@H](CO)C1	2356847401	IZAUHJDNTAECBB-FIYQVLEYSA-N	617.760	3.085	0	1	KGAF	
C[C@H](CCOS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C	2356859316	STEHTTNWKYCGMD-JNPGXJOWSA-N	604.762	3.477	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)Nc1cccc(F)c1	61921748	ASVUXUMLGUJVKQ-PJIJBLCYSA-N	509.376	3.367	0	3	KGAF	
CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4357035	FZCZXSZOYNNRDZ-SANMLTNESA-N	610.777	3.430	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)Oc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	26187731	JESUGKJWOCLEPF-ZWKNTRTPSA-N	527.470	3.086	0	1	KGAF	
CCC(=O)[C@H](F)CCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O	27559192	HURQULIIFFDWBP-FBDOYLKJSA-N	641.785	3.015	0	1	KGAF	
CC(C)C[C@H](O[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](Cc1ccccc1)C(=O)O	27876569	OGATVNIGZXFFCD-FDFHNCONSA-N	508.508	3.091	0	1	KGAF	
CCO/C(O)=C1\C(COCCN2CC(=O)N(C)C2=O)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	29481509	QGIJKBFOPPBJJL-VLMSHNLISA-N	505.955	3.042	0	1	KGAF	
CSc1ccc(CN[C@@H]2CCN(C(C)=O)C[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	40953712	JZPMYTFIIOECOU-YADHBBJMSA-N	522.593	3.053	0	1	KGAF	
CCOC(=O)[C@@H](N[P@@](=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12)C(C)C	43069972	FZNRFQGCOQPSNG-GKACBYHZSA-N	558.532	3.210	0	1	KGAF	
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(CO)cccn23)n1	72178550	IAWVCLZSKWUVAQ-UHFFFAOYSA-N	507.982	3.358	0	1	KGAF	
COc1cc(N2CCN(C(=O)N3CCN(C)CC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1	84670554	VFAIFTLUNPEWAJ-UHFFFAOYSA-N	548.696	3.339	0	1	KGAF	
COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3CNC(C)=O)CC2)ccc1Cl	95583981	RGZRWOZTUFRQEV-UHFFFAOYSA-N	508.328	3.202	0	1	KGAF	
CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C	95610935	OCOVBQLIWSXCRN-FGGTWJHESA-N	787.856	3.062	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C	95680523	YFTKZPWGCAXANX-IUKKYPGJSA-N	558.623	3.392	0	1	KGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95732157	XVNXZMOLFFKQAU-BUEREQSYSA-N	532.703	3.489	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95853664	WETDVZOOEYFCAX-UDCNLSRBSA-N	526.634	3.297	0	1	KGAF	
COc1ccc(C2=N[C@@H](c3ccc(S(N)(=O)=O)cc3)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1	100410958	SXFFNERBTMUDJT-DEOSSOPVSA-N	516.583	3.223	0	1	KGAF	
O=C(Nc1ccc(-c2nc(N3[C@@H]4CC[C@@H]3COC4)nc(N3[C@@H]4CC[C@@H]3COC4)n2)cc1)Nc1ccc(N2CCNCC2)cc1	101335757	OLSXUWDWUPKCRO-BIYDSLDMSA-N	597.724	3.327	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548276	ZLIDYCADLJTWIE-DNQXCXABSA-N	541.645	3.423	0	1	KGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCCOCCN3CCNCC3)co2)cc1	104948860	SUPRNNARWICGOP-AREMUKBSSA-N	542.677	3.370	0	1	KGAF	
Cn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(C(=O)N4CCCCC4)CC3)cc2)CC1	112968648	DYCWDVDJZWQLNX-UHFFFAOYSA-N	506.651	3.244	0	1	KGAF	
Cn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(CCCn4ccnn4)CC3)cc2)CC1	112969103	PCXBSEICUDUWMQ-UHFFFAOYSA-N	504.639	3.303	0	1	KGAF	
COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cncs5)C4)c3C2)cc1C(F)(F)F	113566982	OJJIKTMAUWDXMA-AWEZNQCLSA-N	506.510	3.212	0	1	KGAF	
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@H](N[C@H](CC(C)C)C(=O)NCCO)C(=O)NCc1ccccc1	113884737	YSLXSHNOVDKRBA-VWNXMTODSA-N	543.064	3.468	0	1	KGAF	
Oc1ccc([C@H]2Oc3c(c(O)cc4c3[C@H]3c5c(O)cc(O)cc5O[C@@](c5ccc(O)cc5)(O4)[C@H]3O)C[C@@H]2O)cc1	136458438	LQRHGTVFFPMWCG-LQBIBLAPSA-N	544.512	3.382	0	1	KGAF	
Cn1ccc(-c2c(N)ncnc2N2CCN([C@H](CNC(C)(C)C(C)(C)O)c3ccc(C(F)(F)F)cc3)CC2)n1	219307505	FOKXJBAOYOERDP-OAQYLSRUSA-N	546.642	3.481	0	1	KGAF	
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NC3CCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)C1=O)C2=O	253697414	BCOBIWGKAHHHTA-BECYZKOSSA-N	554.684	3.009	0	1	KGAF	
CN1CCN(CCC(=O)N[C@@H]2C[C@@]3(N4CCN(C)CC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1	254121283	ZYQJYYOVJZQCKZ-ZNXUQTNVSA-N	529.773	3.476	0	1	KGAF	
C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)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]21	255269083	SUWXCVINJBVOAI-NMOPOQBHSA-N	618.808	3.042	0	1	KGAF	
CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(C(N)=O)cc34)cc2)c1C	299826895	FEEDMBJWODDONY-UHFFFAOYSA-N	569.666	3.243	0	1	KGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O[C@@H]7O[C@@H](CO)[C@@H](OC(=O)Nc8ccccc8F)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2	299848532	KNYROSMVNYNCAW-RMGUENKJSA-N	892.024	3.017	0	1	KGAF	
Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)CC(=O)N(C)C	299870715	WUNUIBAWTCRSLZ-ACHIHNKUSA-N	652.858	3.126	0	1	KGAF	
CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	299887358	YSLXPJJGTILRKG-PMVMPFDFSA-N	512.651	3.432	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O	504122996	GLXWTQTYBUNYIV-PVHODMMVSA-N	570.646	3.229	0	1	KGAF	biogenic
COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](CC(N)=O)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)cc1	586934309	FPGBXVBVIYWAPQ-VWLOTQADSA-N	622.729	3.487	0	1	KGAF	
O=S(=O)(NCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)c1ccc2c(c1)OCCO2	586941086	DWKCJIUKIWZAJG-UHFFFAOYSA-N	508.272	3.474	0	1	KGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc1-2	586961259	QSHPMOYQLHAQIE-UHFFFAOYSA-N	652.672	3.428	0	1	KGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(CCO)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587177058	MUEDKEZWIVHKQT-OKILXGFUSA-N	508.573	3.462	0	1	KGAF	
CC(C)Oc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cl	587287139	VKWJBUIFZZNIOR-JQEKMVKZSA-N	629.058	3.252	0	1	KGAF	
CC1(C)CCc2ccccc2[C@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587312175	KYTRJGNSSIDZTR-CUNUCGBXSA-N	604.652	3.154	0	1	KGAF	
Cc1coc2c1C(=O)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1c-2ccc2c1CCC[C@]2(C)CO	587315614	NHXFEZWRAGRCMY-QXQPQGOCSA-N	726.731	3.142	0	1	KGAF	
COc1ccc(OC)c(Nc2ncc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)c1	587319659	NBMMKOPVVXIOOV-IIFFMPDRSA-N	694.715	3.029	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2cccc(C3=NC(C)(C)CO3)c2)cc1	587934208	DPCQXIYXYIPWOM-POWNODEPSA-N	760.701	3.451	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)c(N3CCN(c4ccccc4)CC3)nc12	962926556	XGFOLYWMUUQNIL-ZCYQVOJMSA-N	513.573	3.157	0	1	KGAF	
COC(CNC(=O)[C@@H]1C(=O)N2CCc3cccc(c32)[C@@]12c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)OC	963842543	YKWTVDJSDVRCGZ-QVXFZSQDSA-N	593.677	3.129	0	1	KGAF	
CC(=O)O[C@H](C)/C(C)=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)C=C[C@H](C)C2=O	1857743389	BKJAMMLKHPCMJI-PNQUDPTLSA-N	522.635	3.010	0	1	KGAF	
COc1c2ccc3c1O[C@@H]1c4c(cc5c(c4-c4c[nH]c6ccccc46)CC[C@]4(O)[C@H](O5)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@H](O)[C@@H]4O)O[C@H](Cc4ccc(cc4)CCO2)[C@H]31	2356350489	CYXNKTKYIHXEBF-FBORNFIOSA-N	835.863	3.132	0	1	KGAF	
COC(=O)C1=C2[C@]3([C@H]4C[C@H]5[C@@H](CC[C@H](C)N53)[C@]2(OC(C)=O)C4)[C@@H]2CC[C@H](O)[C@H](OC)[C@@H]2[C@@H]1C(=O)Oc1ccccc1	2356440232	SPFNGNCLOZYRQT-NQIAGHFISA-N	565.663	3.041	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(=O)c1ccccc1	2356489096	JLOITWJNBYVRLW-JNOJIHSPSA-N	710.729	3.114	0	1	KGAF	
CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@H]3C=C(COC(C)=O)[C@H](OC(C)=O)[C@]4(OC(C)=O)[C@H](OC(C)=O)[C@@H](C)C[C@@]4(C3=O)[C@H]1C)C2(C)C	2356593538	NSUWVJXZRLXOEN-VWPYWXORSA-N	590.666	3.110	0	1	KGAF	
CC=CC(=O)O[C@@H]1C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@@]2(C)C(=O)[C@@]1(O)[C@H](OC(C)=O)C1=C3[C@H](OC(C)=O)C(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@H]12	2356713541	MBGIGFVWRPHBRZ-JWRAYUGZSA-N	728.744	3.023	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2cc[nH]c(=N)c2C2=CCC4=C2[C@@H](CC2=CN[C](N)C=C2C4)[C@@]1(C)O3	2356864190	UFTRPTGVHRBXBX-WSFDGZTFSA-N	677.734	3.302	0	1	KGAF	
O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O	199209440	GHZQYOTUGZYSEK-VMPREFPWSA-N	588.749	3.294	0	3	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)NCc1ccccn1	26819551	HXCJIRVPODLVIG-PBRXYQAESA-N	716.990	3.404	0	1	KGAF	
C/C(=C\c1csc(C)n1)[C@@H]1C[C@H](O)[C@@](C)(O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1	26828660	RPHDBEKXMLDCAN-POZXFVEDSA-N	525.708	3.432	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cccc(F)c1	27181390	ABWXALYDODJNBX-CUNXSJBXSA-N	524.545	3.106	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(c4ccccc4)CC3)cc2)C(=O)O)cc1	28978740	SFDMPCQUNHHBRT-WUFINQPMSA-N	594.759	3.197	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC(=O)NCCN3CCCCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	29410762	FTVQLHPNRWKCQT-AEBPZMMYSA-N	552.624	3.149	0	1	KGAF	
Nc1nc2sc(CCCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1	40424105	KDVZQBAXUGELET-IBGZPJMESA-N	514.604	3.350	0	1	KGAF	
CCOC(=O)/C=C/C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC	49111205	RPFUPETZINOCAW-LEMPSFLLSA-N	514.578	3.262	0	1	KGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cc(OC)cc(OC)c2)cc(N2CCCS2(=O)=O)c1	49625720	MIJASULWCLDVRD-XZWHSSHBSA-N	596.750	3.167	0	1	KGAF	
Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@@H](c3cccc(F)c3)C3CCN(S(C)(=O)=O)CC3)C[C@@H]2C1	64527628	PEJVCEUAQSWXGP-RMTZWNOUSA-N	543.709	3.082	0	1	KGAF	in-vivo
COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	66259777	UPMXMZKIRVGUTK-LQKOLHJUSA-N	568.523	3.072	0	1	KGAF	
COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccsc3)CC2)c(OC)c1OC	72116838	NKTJGQXYSDJXJE-UHFFFAOYSA-N	610.737	3.236	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[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]2N(C3CN(Cc4ccnc5cccnc45)C3)C(=O)O[C@]12C	95543238	DOLFOQBBXQXIND-QJIYOYMFSA-N	795.975	3.364	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC1CCCC1	95577478	IOPCYSQMZZOCPY-ZDCBTSEDSA-N	591.529	3.145	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C	95688662	UCVSNTHCJARTNZ-XMERXJNXSA-N	573.691	3.366	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95856322	ZHPBAFDTCKOJCY-ZYLNGJIFSA-N	571.721	3.470	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)c3ccncc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95861391	RWCQFJGOOHAVAK-ATLLOTDBSA-N	564.643	3.252	0	1	KGAF	
CCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccc3c(c1)OCO3)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95868821	IPIYOYYCGNBYKP-JOCHJYFZSA-N	527.643	3.138	0	1	KGAF	
Cc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4ccc(F)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)o1	96142883	HISPLUUULVMVNW-PIWAQKHNSA-N	773.785	3.293	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)C(=O)c1ccccc1	104503798	QZKXMTYYZDMHSJ-DTXPUJKBSA-N	557.691	3.097	0	1	KGAF	
O=C(NCCCC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N1CCCNCC1)OCc1ccccc1	104964186	FGCYRGDHSQQJPE-QHCPKHFHSA-N	577.638	3.087	0	1	KGAF	
Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](O)C1	147478307	RAHGUIKCLOWKQC-UWJYYQICSA-N	533.054	3.001	0	1	KGAF	
NCCC[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N	150532648	NQNYUAFHZALKJD-OUKUNXDHSA-N	901.119	3.334	0	1	KGAF	
O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCOCC1)C21CC1	168509891	CLDWHNDGDOUFEH-CIAFKFPVSA-N	502.453	3.445	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ncc(C(=O)NCc5ccncc5)cn4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C	169366585	APECSCCCGQBQSP-ZLMFFXFFSA-N	884.129	3.149	0	1	KGAF	
CO[C@@]12O[C@@H]3C[C@@]4(C)C(=C[C@@H]3O[C@@H](O[C@@H](C)[C@@H]1O)[C@@H]2O)CC[C@@H]1[C@@H]4CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O	169373500	MPNWICWZBYJUOX-XURSPRMSSA-N	558.668	3.004	0	1	KGAF	
O=C(c1ccc(NS(=O)(=O)c2cccc3c(=O)nc[nH]c23)cc1)N1CCC(O)(CCC(F)(F)F)CC1	221278658	FBZHCPNKDYXLBY-UHFFFAOYSA-N	524.521	3.034	0	1	KGAF	
CO[C@H]1C=C2[C@@H](CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@]3(C)[C@H]12	255263610	RVSNXISMZROFAY-KYVJYHHDSA-N	767.010	3.218	0	1	KGAF	
CC(C)CC(=O)O[C@H]1C=CC=CC(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)CC2CCC1CC2	299812321	QVIUACDGRCSSBR-CFGGDBKKSA-N	794.935	3.182	0	1	KGAF	
CCCOc1c(C)cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C	587306067	DLIKBXBDBMOHIF-UENLFVFTSA-N	608.640	3.043	0	1	KGAF	
Cc1cc(C)c([C@]2(c3ccc(C(=O)O)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)c1	587318673	KNHZMVBNFWKNAQ-LNTFPFBGSA-N	684.694	3.463	0	1	KGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2sc(Cl)cc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1	587410823	QDAITLKYARUAOS-DENIHFKCSA-N	519.004	3.189	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12	587806153	VJWXZRQNCCCXKS-WBOGJMANSA-N	544.289	3.047	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H]1Oc1ccc(O)n1Cc1nc2ccccc2n1Cc1cccc(F)c1	587945059	IRKDCZTWKRPUHK-CLIKSALWSA-N	648.548	3.362	0	1	KGAF	
C[C@]1(c2cn(CC(=O)O)nn2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21	962476109	QUUBSWFORPVHAV-FUFSCUOVSA-N	539.548	3.282	0	1	KGAF	
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(Nc2ccc(N3CCN(C(=O)CO)CC3)cc2OC(F)F)n1	1772603384	QCKZLIXIUGCVIC-UHFFFAOYSA-N	644.655	3.022	0	1	KGAF	
CCc1ccccc1C=CC[C@H](C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@H](O)[C@@H]1O	2356321647	IEBZXOUZMARTNC-FMQJOJKDSA-N	702.757	3.187	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C[C@@]3(O)[C@H](C(=O)[C@@H]2OC(C)=O)C2=C(CC[C@]4(C)C2=CC(=O)O[C@H]4c2ccoc2)[C@@]13C	2356333863	XHFDKRUZXVKRBV-RIOITSPDSA-N	524.566	3.372	0	1	KGAF	
COC(=O)[C@](C)(O)[C@](O)(C[C@@H](C)CCC=C(C)CCCC(C)=CCCC1=CCN(CC(=O)O)C1=O)C(=O)OC	2356631214	UNARJTBOHKBFRP-ZRKWFTTGSA-N	551.677	3.317	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356661231	UMSTZRFDOWEQFS-IHAKJMRPSA-N	647.817	3.037	0	1	KGAF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356762624	JDZGRSUAPCXYEM-UWSIMGETSA-N	583.682	3.367	0	1	KGAF	
COc1ccc(-n2nnnc2[C@H](c2cccs2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1	72136431	QPNSMCGBFXMEFP-QHCPKHFHSA-N	501.616	3.250	0	3	KGAF	
CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCCC=C3N(Cc3ccccc3)C2=O)CC1	95599021	KZFVFHSBHIHLKQ-DFHRPNOPSA-N	511.619	3.343	0	3	KGAF	
O=C(N[C@H]1[C@H]2CC[C@H](C2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	14944053	GQCWIZZVARXZGR-QWOHTXNLSA-N	547.516	3.192	0	1	KGAF	
COCCNS(=O)(=O)c1ccc(Nc2ncc(Br)c(-c3cnc4ccccn34)n2)cc1	14945890	UZJYCYQPNHWZHV-UHFFFAOYSA-N	503.382	3.222	0	1	KGAF	
CO[C@H]1O[C@H](CNC(=N)NC(=N)N)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1	26183135	MLYUMHLWPBSNLD-FXGKLIOSSA-N	547.656	3.121	0	1	KGAF	
CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C1CCCCC1	26294582	UYONULFSYJUZNL-OIFRRMEBSA-N	630.790	3.440	0	1	KGAF	
CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)[C@@H](C)CC	26390314	BLKHGZANZRGYRY-QIBSBUDHSA-N	541.689	3.243	0	1	KGAF	in-vivo
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1	27900728	IRVGSOYIZUFASQ-ULWCYGRFSA-N	698.902	3.364	0	1	KGAF	
N[C@H](Cc1cc(I)c(OCc2ccccc2)c(I)c1)C(=O)O	36011787	NCBIOIFTGGTKPS-CQSZACIVSA-N	523.108	3.429	0	1	KGAF	
CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)[nH]c2c1=O	49877704	RHBLXAUMNGSRMA-UHFFFAOYSA-N	576.601	3.015	0	1	KGAF	
O=C(Cn1sc2ccccc2c1=O)NCc1cn(CC(=O)Nc2ccc(Oc3ccccc3)cc2)nn1	73240625	LRBARRLJWWJDNY-UHFFFAOYSA-N	514.567	3.402	0	1	KGAF	
COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	82119736	MNUGSRACVYASCP-FQEVSTJZSA-N	504.635	3.425	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O	84154173	RIFJXBJHRYLRKR-AVYHRGBASA-N	520.707	3.120	0	1	KGAF	biogenic,in-vitro
CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1	84730397	OOYQNTZOMNZRSG-GGAORHGYSA-N	532.649	3.381	0	1	KGAF	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(F)cc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	95537851	WIOLZBJHNBDQLE-CLLHQPRTSA-N	843.954	3.319	0	1	KGAF	
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	95544622	KXBAFTSUYUODDI-SAVFJILCSA-N	813.938	3.467	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95736901	VCGJBQKPAYQRQW-QSGNWFJVSA-N	636.816	3.066	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1	95901950	CRNISVWSFUFTQR-SJPQFPLUSA-N	556.612	3.336	0	1	KGAF	
Cc1cc(COc2ccc(C(=O)NCC3(Cc4ccccc4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1	96316645	ZVQXOBXYAOIXSK-UHFFFAOYSA-N	522.561	3.447	0	1	KGAF	
NC(=O)OC12CC3C[C@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2	100628279	ZITGSFMQLULKNE-UYYCGWFTSA-N	635.791	3.406	0	1	KGAF	
COc1ccc(CNc2nc(NCCCNC(=O)c3cnccn3)nc3cc(OC)c(OC)cc23)cc1OC	105120647	HSKPFYQMVWSAPO-UHFFFAOYSA-N	533.589	3.298	0	1	KGAF	
CCC/C=C\c1ccc(CN2[C@@H](CC(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1	169355047	MZHAFMWWJWOJLW-SJOJWXDJSA-N	559.733	3.443	0	1	KGAF	
CC(C)=CC[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O)/C(C)=C/C=C/C(C)=C/[C@@](C)(O)C/C=C/C=C/C(=O)O	169622930	LUVNAVZCRYWYPQ-SKOGIPQQSA-N	506.636	3.342	0	1	KGAF	
CS(=O)(=O)c1cccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4cccc(S(C)(=O)=O)c4)s3)s2)c1	169697919	AMHUCHSFHGYHGE-UHFFFAOYSA-N	680.881	3.077	0	1	KGAF	
CO[C@]12O[C@H]3C[C@@]4(C)C(=C[C@H]3O[C@@H](O[C@H](C)[C@H]1O)[C@@H]2O)CC[C@H]1[C@H]4CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O	254134255	MPNWICWZBYJUOX-IUSHUXHQSA-N	558.668	3.004	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)C(=O)[C@@]4(CC[C@@H]5C4=CC(=O)OC4)CC[C@]3(O)C2)O[C@H](C)[C@H]1O	255211792	GCVHUZMQRBSOJI-VIXWGIKASA-N	532.674	3.463	0	1	KGAF	
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(C(C(=O)O)C(=O)O)cc2)C=CC[C@@H](Cc2cccc3ccccc23)CNC1=O	299804564	FYIJOFSDJMOTGX-BSCAUQEJSA-N	754.837	3.381	0	1	KGAF	
C#CCCC[C@@H](O)[C@@H](C)[C@@H]1CC=C(C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@H]([C@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)O1	299807020	RPWUMVNDBWYDLU-OEJCTIIZSA-N	852.083	3.417	0	1	KGAF	
C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4ccc(c(Cl)c4)O[C@@H]4C#CC=C3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)c2NC1=O	299807841	WNILXTVROMRWPH-PHDRULNHSA-N	828.271	3.098	0	1	KGAF	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c(N)ccnc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586913366	QXBSQYXZSQCAEG-XPJVTOFYSA-N	584.758	3.445	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(CNS(=O)(=O)c4ccc(Br)s4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586942329	JXSJWCDDANTZEN-UHFFFAOYSA-N	637.563	3.464	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(Cc4nnc(NC(=O)OC(C)(C)C)s4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587023782	IPZOXBDRYAMWHE-UHFFFAOYSA-N	596.695	3.951	0	1	KGAF	
COC(=O)c1cc(Br)c2[nH]c(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nc2c1	587129590	XHYYOUIERKDDTM-SYKYGTKKSA-N	974.745	3.254	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2c1	587181630	XOTVBSOMVXZCRJ-UHFFFAOYSA-N	553.338	3.076	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1	587219953	BPMZYGMCIITVFB-JOWJHRDDSA-N	649.646	3.466	0	1	KGAF	
Cc1cc(Br)cc2c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c[nH]c12	587285124	GBOWSUNDFFIKFQ-UGECXMDZSA-N	654.466	3.189	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(Br)cc2F)(C2CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289084	BUEYSTFJQQNFLI-PTCLSOGWSA-N	659.457	3.103	0	1	KGAF	
CC(C)(C)OC(=O)Nc1cccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587296833	XLBQDZNQRFNCRJ-LUIKQHOBSA-N	651.665	3.158	0	1	KGAF	
C[C@]1(c2cc(I)ccc2N)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963669946	WOODDZYKWOAYCV-JCYRPKCISA-N	571.415	3.250	0	1	KGAF	
C[C@H](C(=O)NC1CCOCC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1	1772631491	VTGFGVLOWDICSB-LAUBAEHRSA-N	519.042	3.336	0	1	KGAF	
COc1ccc(C[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccccc2)cc1	1857544481	FLILQIHLGUFGSZ-NSVAZKTRSA-N	692.125	3.119	0	1	KGAF	
CC1=CC[C@H]([C@](C)(O)[C@@H]2CC[C@]3(C)[C@@H]4C[C@H](O)[C@@H]5C(C)(C)OC(=O)C=C[C@]56C[C@]46C[C@H](O)[C@@]23C)OC1=O	2356339570	QCYCYOUXODNCMX-XMGCZEHFSA-N	514.659	3.452	0	1	KGAF	
CCC(=O)O[C@@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]2(COC(C)=O)[C@@H]1OC(=O)[C@@H](C)CC)[C@@H]3OC(C)=O	2356396485	MCSIQHLKEFDAHF-GHSCZXCXSA-N	636.691	3.288	0	1	KGAF	
CC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@@]21C	2356627478	KLTBPPZMCKDFRK-CBRGPJEWSA-N	612.804	3.008	0	1	KGAF	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@]3(O)[C@@]45CCN4CC=C[C@](CC)([C@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1	2356747256	CTODJDOCNIIUTR-ZNZHHLBFSA-N	826.988	3.311	0	1	KGAF	
CO[C@@H]1CO[C@@H](O[C@H]2[C@@H](O[C@@H](CC[C@H](C)[C@@H]3C[C@H](O)[C@@]4(C)[C@@H]5C[C@H](O)[C@@]6(C)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C(C)C)O[C@@H](CO)[C@@H]2O)[C@H](OC)[C@@H]1O	2356800043	PPUREJPCNIYHQD-FYFHGEDQSA-N	757.015	3.396	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1	66156269	RHIGXZRNAAHAOD-DGUDUIIESA-N	523.630	3.014	0	3	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)N[C@@H](Cc3c[nH]cn3)C1=O)C2	3915912	ULDLMDSZWNDNIE-WEVHYVHOSA-N	565.740	3.377	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	4337303	HEDIUBMICFPTMW-MISYRCLQSA-N	507.653	3.263	0	1	KGAF	
CC(C)[C@H](NC(=O)Oc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	13762579	OCHFAWGHABHHRI-BZSNNMDCSA-N	503.493	3.202	0	1	KGAF	
COc1ccc(OC[C@H](O)CN2CCN([C@@H](CNC(=O)c3ccc(F)cc3)c3ccccc3)CC2)cc1	26165263	XWQSINYMRRJYBS-NAKRPHOHSA-N	507.606	3.363	0	1	KGAF	
Cc1nccc(N2CCC(C(=O)N3CC[C@@H](CNS(=O)(=O)/C=C/c4ccc(Cl)s4)C3)CC2)n1	28956082	ZJIKRVGFKZZERW-YJJOXIQCSA-N	510.085	3.155	0	1	KGAF	
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4ncc(Br)c4C)cc[nH]c3=O)nc12	29040959	HTLNNABLOVETLI-UHFFFAOYSA-N	512.412	3.443	0	1	KGAF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)Cc1ccc(CN)cc1	29556313	AFPAGWSFQZTBGC-VMPREFPWSA-N	676.748	3.445	0	1	KGAF	
NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)OCc3ccccc3)CC2)n1	34804050	FDBNTAMGXUQYQL-DEOSSOPVSA-N	564.643	3.131	0	1	KGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCN(c1ccccc1OC)C4	40835447	YVMKIXSPLILJLH-LJAQVGFWSA-N	511.534	3.445	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3c(OC)ccc4ccccc34)[C@H]21)C(C)(C)C	44362255	KULASWCGDWKFRQ-WSXGSKLPSA-N	508.663	3.097	0	1	KGAF	
CC(C)CCN1C(=O)[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N(CCN2CCOCC2)c2ccccc21	72178274	KBSHZUZBDCZCFO-DEOSSOPVSA-N	511.598	3.074	0	1	KGAF	
COc1cc2nc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	82131068	GDYABNKTECKYBH-QFIPXVFZSA-N	518.618	3.257	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1	82236126	IFFUHCDIAPUJGS-XNMGPUDCSA-N	520.674	3.254	0	1	KGAF	
CCOC(=O)/C=C/[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1	84687237	IQQYHRQPYGMNDD-YHVDPYDOSA-N	514.526	3.354	0	1	KGAF	
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](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]12)C3(C)C	95545520	SFEMPLKMQDVJNF-WJAXLCLPSA-N	801.883	3.308	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95608401	GDWNAJGFHLZQOE-PUCCQAIPSA-N	812.018	3.091	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2	95687259	AKZWMHDEGJRRDW-LLJLJFOGSA-N	515.582	3.057	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O	95825207	WWHCVEOPPFVYJH-PBDKAQRYSA-N	517.630	3.010	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21	95892722	KUAQBUHJEIVZQC-QFZRFWILSA-N	521.618	3.196	0	1	KGAF	
Cc1cccc(Nc2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)c1S(N)(=O)=O	96174459	VCKNZRIZLKIEST-UHFFFAOYSA-N	506.588	3.203	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1	104372296	SMXSSSSAYXYTOR-ZSQFBXSQSA-N	552.741	3.268	0	1	KGAF	
CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CNC(=O)OCc1ccccc1	104615126	RDRQAXHNKWPJMJ-KAYWLYCHSA-N	555.672	3.431	0	1	KGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CN4CCC[C@@H](O)C4)c3)nc2n1	139522455	DBPGUZDRNSGABQ-SXWKCWPCSA-N	536.652	3.238	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	169325132	MRSMUOFUWSAJTO-BGBFCPIGSA-N	845.055	3.133	0	1	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@H]1[C@@H](C)O[C@@H](Nc2ncnc3c2ncn3C)[C@@H](O)[C@@H]1O	195508112	BYVJEJAJTFHTPY-LURRUMJDSA-N	589.782	3.180	0	1	KGAF	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCNC)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	299808576	VKIZMBPYIWZGQQ-NZZLJVSUSA-N	637.903	3.412	0	1	KGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3ccc(Br)nc3[nH]2)c1F)N1CCOCC1	587137223	URHPIUKHMMGSEA-UHFFFAOYSA-N	520.178	3.310	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(CN(C)S(=O)(=O)c4ccc(F)cc4)[nH]c3c2)cc1	587169410	CVJJSWKBKNFFSY-UHFFFAOYSA-N	504.565	3.332	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4nccnc4I)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587186690	OYGIPJJUAMXVHN-UHFFFAOYSA-N	587.403	3.223	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288737	BCDXKHXARIGMFH-RNPBDUJBSA-N	624.948	3.309	0	1	KGAF	
COC(=O)c1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c(F)c1	587291702	UCVXRTDJENTUTB-ONHYMHIXSA-N	674.630	3.230	0	1	KGAF	
Cc1ccc(C)c(-n2cccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587298503	OSLRYOOCUKNHFF-HJSWHDQHSA-N	615.635	3.045	0	1	KGAF	
COc1cccc([C@@]2(COC(=O)c3cc(C4CC4)nc4onc(C)c34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587304746	UITIWTSGJWMRMG-XEUFNEPXSA-N	782.755	3.379	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCC[C@@H]2C2CCCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311232	BPSUJDKOHFIURP-PLIMDZIASA-N	596.673	3.405	0	1	KGAF	
Cn1cccc1CN1CCc2sccc2[C@]12C=C[C@@]1(C)C(=C2)CC[C@H]2[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@]21F	962399460	QHIXPUVTXSWHIJ-CGEWTFSQSA-N	596.765	3.405	0	1	KGAF	
NC(=O)N1CCc2sccc2[C@@]12C=C(CN1CCN(c3ccc(Cl)c(Cl)c3)CC1)OCC2=O	962711658	SPOPHIPIVOOVFS-HSZRJFAPSA-N	507.443	3.492	0	1	KGAF	
CN(CCCO[N+](=O)[O-])Cc1ccc(COC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)cn1	1857536838	ZOOUDTVVQTZUAA-UHFFFAOYSA-N	522.562	3.373	0	1	KGAF	
Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@](O)(CCC(C)C)[C@@H](O)[C@H]3O)cc(C(=O)O)cc2c1O	2356406912	KUBLWLGOPCOOQD-ZZFNZIRWSA-N	598.645	3.058	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@]1(O)[C@@H]1O[C@@]4([C@H](C)CC)O[C@@]15C1=CC(=O)O[C@H](c6ccoc6)[C@]1(C)CC[C@]5(O4)[C@]3(C)[C@H]2[C@@H](O)C(=O)OC	2356456574	JTGDLRQPWQUGEM-CIZWPBITSA-N	698.762	3.161	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1O	2356523891	JAJHTUPNVRLALX-SJSGRPPBSA-N	650.850	3.001	0	1	KGAF	
CC(C)=CCC[C@](C)(O)[C@@H]1[C@@H](O)C[C@@]2(C)[C@H]1[C@H](O)C[C@H]1[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C	2356552705	ZRGHNDNHXKDPQF-JMHCNUOOSA-N	638.883	3.296	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)Cc2cn(c3ccccc23)[C@@]23C[C@@H](NC1=O)C(=O)N1[C@@H](Cc4ccccc4)C(=O)N(c4ccccc42)[C@@H]13	2356783697	LYSCUZOEWWYEAH-XRPXMHGBSA-N	849.005	3.046	0	1	KGAF	
CCCC=Cc1ccccc1C=CC(=O)N[C@H](CO)C(=O)N(C)C(=Cc1ccc(O)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@H](C)O	2356794337	HWFJZNWKHXTAPW-LLPMATAKSA-N	839.987	3.404	0	1	KGAF	
Nc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4201682	ZVJDEDRQUWEYJM-IAPPQJPRSA-N	544.652	3.430	0	1	KGAF	
CN[C@@](CO)(COC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1	6733377	DUXYVWLGBFHNLM-OLILMLBXSA-N	571.671	3.063	0	1	KGAF	
CCOC(=O)c1sc(Nc2nc(N3CCNCC3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CC3)nc1C	6745282	JJEXCEHCSSBKLS-UHFFFAOYSA-N	569.688	3.160	0	1	KGAF	
O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F	14210921	DVMCMTVFXINJGW-IRXDYDNUSA-N	519.911	3.415	0	1	KGAF	in-vitro
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OCc1ccccc1	24465909	AHAVBKNGKPWROK-UMFPTGFGSA-N	636.745	3.457	0	1	KGAF	in-vivo
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)OCCc1ccccc1	26165017	KSSFXQGOOWDTLV-QAXCHELISA-N	711.816	3.379	0	1	KGAF	
CS(=O)(=O)NC[C@@H](C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@H]2Cc3ccccc3N2)CC1	36284972	BXYYGSUSJBHPAI-NNFJYWIMSA-N	630.255	3.437	0	1	KGAF	
O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2C[C@@]12COC(c1ccc(OCCCO)cc1)=N2	38143919	YCYAXVHMRSZAJB-GDLZYMKVSA-N	534.634	3.022	0	1	KGAF	
COc1cc(F)c2ncc(Cl)c([C@@H](O)CN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1	38855510	ZBYBPESOOVECRJ-FQEVSTJZSA-N	515.973	3.049	0	1	KGAF	
COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2	40848255	FLTJPMCKNUNPRH-UHFFFAOYSA-N	506.592	3.065	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC	82197118	IQZIYBILMCLBHE-LQBOVUBWSA-N	505.011	3.087	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1	82198740	JJGNVPHXGDEQLQ-FYYLOGMGSA-N	514.619	3.480	0	1	KGAF	
COc1cc(N[C@H](C)CCCNC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCCCN)c2nc(C(C)(C)C)ccc2c1	84619963	FRMKVVVCMRCVKG-NQHRYMMQSA-N	571.811	3.308	0	1	KGAF	
CCNC(=O)c1cc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1Oc1cncc(Cl)c1	95590052	RONQKTMVQHLWFD-UHFFFAOYSA-N	509.993	3.481	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1	95703418	WBHGXNPHCZPTGT-MHPIHPPYSA-N	527.618	3.429	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95853055	FQYQBMSUJNJETQ-XLNZFTOWSA-N	532.601	3.113	0	1	KGAF	
COc1ccc(CNC(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1	95889174	HFOVSJWDXYDBKJ-PFATUAPWSA-N	507.587	3.131	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2	104457376	IWAVXPAVOYZRSA-LOAGWBBBSA-N	632.758	3.376	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548463	ZSFOUYWMICBEIF-CLJLJLNGSA-N	555.672	3.465	0	1	KGAF	
CCCCOCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2OCC)n1	104943733	ZWOVWHDZEPQDNK-HXUWFJFHSA-N	536.720	3.457	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)CCc4ccc(F)cc4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	105127544	WDTVJPFNANEHET-UHFFFAOYSA-N	607.731	3.082	0	1	KGAF	
CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)OS(=O)(=O)O	136134477	VJGDCHBUVLJKOW-NXZUXOQMSA-N	532.740	3.323	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OC[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)nc3)nc2n(CCC)c1=O	148349627	JYPBLYRGZSPFDU-QGZVFWFLSA-N	520.565	3.339	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](CO)C(N)=O	150521504	FYSSZXJJEGDRHG-NKHIKHGISA-N	911.151	3.394	0	1	KGAF	
COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3cc[nH]cc-3n2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1	150537562	IIMDKFYWVPDNEI-GDWLNVSCSA-N	673.815	3.330	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=CC(=O)O[C@@H]6O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32	169302670	DBVPIKMXISBZQF-NMQFJKNPSA-N	628.715	3.332	0	1	KGAF	
COC(=O)c1ccc([C@H]2SCC(=O)N2c2ccc(N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)cn2)c(OC)c1	169335143	CVUKWVXTNYSYKU-HHHXNRCGSA-N	598.703	3.175	0	1	KGAF	
O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nccc(N5CCN(CCO)CC5)n4)ccn23)c1	169704715	MSEJMQBBJYYONO-UHFFFAOYSA-N	540.550	3.256	0	1	KGAF	
COC(=O)/C=C\[C@@]12COC(C)(C)[C@@H]1[C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	238739407	LPKQRNNYUYHCID-JNROZOOOSA-N	542.581	3.093	0	1	KGAF	
CON1O/C=C/C=C(N)/C=C/C[C@@H]2CC(=O)O[C@H](C)/C=C/[C@@H](O)/C(C)=C\Cc3cccc(c3C(=O)O2)O1	238760528	BURBYQXPXNPFEE-XORRBLRHSA-N	512.559	3.358	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@@H]1C(=O)[C@H]([C@H](C)OC(C)=O)[C@H]2[C@H]([C@@]3(C)CO3)[C@@H](OC(=O)/C=C(\C)[C@H](C)OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@]3(CO3)[C@H]12	255222247	KBIWUMHYWKJJQU-DGKPSGSUSA-N	678.772	3.283	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NCCC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O	299810471	YWNFSSLUXRHEJU-HVWPDHHOSA-N	805.104	3.221	0	1	KGAF	
Cc1nc2c(I)cc(I)cc2c(=O)n1-c1ccc(S(=O)(=O)Nc2ncccn2)cc1	299835966	FKWGSIQDRDAZFZ-UHFFFAOYSA-N	645.220	3.494	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccnc(O)c7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586906130	BTUHHJSYBVFYJQ-YKDZAXSISA-N	553.656	3.061	0	1	KGAF	
CCOC(=O)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1	587140265	WGHUVXVZWJLVMQ-UHFFFAOYSA-N	512.357	3.329	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c4c3)cc2)CC1	587256679	MOSXGYCSMLRZLZ-JOCHJYFZSA-N	506.651	3.164	0	1	KGAF	
CN1[C@@H](C(=O)Nc2ccccn2)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O	587531639	MDTSJWOPOCOYJV-AHKZPQOWSA-N	503.580	3.463	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2c(N)cccc2Br)cc1	587936534	KMGYLAADCLVSCA-RAJQTQIWSA-N	757.495	3.240	0	1	KGAF	
CC(C)(C)C(=O)N1CCN(CC(=O)N=c2cc(-c3ccc(CN4CCOCC4)cc3)[nH]c3ccc(F)cc23)CC1	1857570947	FBOUCBYCCMWKRJ-UHFFFAOYSA-N	547.675	3.424	0	1	KGAF	
COc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C[C@@H]3CCOC3)CCN2C(=O)n2c(C)nc3cncnc32)[nH]1	1911582876	DLEBMIMBQXTIRL-DFBJGRDBSA-N	553.627	3.445	0	1	KGAF	
COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(CS(=O)(=O)C(C)(C)C)nc3[C@H](C)[C@@H]2[C@@H]1O	2356388224	XAPQFJUTIJQRIB-WTQCUEEQSA-N	500.727	3.308	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)[C@@H]4CCOC[C@@H]4CCO)[C@@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1	2356566484	JCOLCDTYHLMPOT-UAFJPVPNSA-N	696.790	3.368	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](C(C)=O)CC[C@@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1O	2356613813	YYCTZBHRECJQGA-HIZFATDJSA-N	796.992	3.177	0	1	KGAF	
COc1ccc2c(c1O)[C@]13CC(=O)N(C)[C@@]14C[C@H]2O[C@]4(OC)[C@H](OC)[C@@H](OC(=O)C=Cc1ccccc1)C3	2356782938	KOKWRSAOHLOSAI-RADCVDDBSA-N	521.566	3.101	0	1	KGAF	
CC[C@H](CO)CC[C@H](C[C@@H](CCc1cc(OC)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)OC(C)=O	2356810342	OPCRVFFACPREKW-WWPVKYPJSA-N	503.616	3.334	0	1	KGAF	
CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O	66148310	RNGBIRVCMGFLJR-KUGGIPMYSA-N	542.673	3.246	0	3	KGAF	
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccccc1	72103967	BPIWVFJTFLMKTA-FVCFNFBRSA-N	507.590	3.156	0	3	KGAF	
CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCc2ccc(O)cc2)C(=O)C(=O)N1CCC1CCCCC1	199209368	UGHNIOWXLIGASA-SVBPBHIXSA-N	568.759	3.488	0	3	KGAF	
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@@H](C)O)C(C)(C)C	26283986	LUQGXGNLGWQNMB-BJPNTFJISA-N	661.844	3.276	0	1	KGAF	in-vitro
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)N1CCOCC1	27524182	BPEBMLZWOLEHJA-STVCLKQXSA-N	614.853	3.337	0	1	KGAF	
CCOC(=O)CN(CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1	28105646	MNCYPESKRKDKKA-VWLOTQADSA-N	522.623	3.159	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC(=O)NCCN3CCCCC3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	29410759	FTVQLHPNRWKCQT-QRKUOHCASA-N	552.624	3.149	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCCO)cc(-c3ccccc3)n2)CC1	49746489	DALIHPSDSJCUCB-VWLOTQADSA-N	582.698	3.498	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)COn1nnc2ccccc21	58666093	VHUNRRCBXLGTLH-KIVTUJJHSA-N	509.607	3.301	0	1	KGAF	
O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O)NCO	66058878	KXLGCEYBRHEBFY-UHFFFAOYSA-N	504.631	3.081	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@]3(C)CO)[C@@H]2C1	85939222	ZOUJKJNUAOXJGL-ZRNDLXKSSA-N	650.850	3.001	0	1	KGAF	in-man
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2	95547522	USGGMEBKJSOXKM-DIGUPXIISA-N	558.723	3.066	0	1	KGAF	
Cn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c([C@@H]4CCCO4)nc4ccccc43)nc21	95557057	FJJMPVCDEUSYIP-QHCPKHFHSA-N	560.703	3.373	0	1	KGAF	
Cc1csc(NC(=O)c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1	95595347	JPCDHXTYGJCLGP-UHFFFAOYSA-N	519.558	3.492	0	1	KGAF	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cccc(NC(=O)Nc2ccccc2C)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O	95610027	YQQZCZBPEZRSPG-RNATXAOGSA-N	816.916	3.376	0	1	KGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)O3)cc1	95726670	NZHPTOYOWBWCFV-YZIHRLCOSA-N	502.615	3.373	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95754719	WCCXVJAFWRLDGB-RLSLOFABSA-N	515.676	3.358	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95819168	ZWCSBFNYZAQHEG-BIALHBOASA-N	614.721	3.102	0	1	KGAF	
CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95853482	WFLFJSWGMBRYGM-LRYHZEFKSA-N	566.721	3.107	0	1	KGAF	
O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2	95901844	ZUSAVEKAEPAMKG-MFYQUPDPSA-N	513.594	3.232	0	1	KGAF	
CN1CCN(C(=O)N[C@@H](Cc2cccnc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1	96319030	QGEWAMBAEAEEQZ-GXBZWFGCSA-N	575.735	3.055	0	1	KGAF	
CO[C@H]1C[C@@H]([C@@H](O)[C@@](C)(OC)[C@H](C)OC)O[C@]2(O[C@](C)([C@H]3CC[C@@H]([C@H]4CC[C@H]([C@H]5O[C@](C)(O)[C@H](C)[C@@H](O)[C@@H]5C)O4)O3)[C@H](OC)[C@H]2C)[C@H]1C	96901083	HRLMVMVJBWJIGC-OQRYYJOCSA-N	688.896	3.199	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626661	XEKYTFMXMBHZSM-IZLXSDGUSA-N	575.662	3.287	0	1	KGAF	
COc1ccc(CCCC(=O)NCCN2CCN(c3nc(NCCCN4CCCC4=O)c4cc(OC)c(OC)cc4n3)CC2)cc1	105127034	ZQCVCSKQGMLSCP-UHFFFAOYSA-N	633.794	3.341	0	1	KGAF	
CS(=O)(=O)CC(=O)N(CCCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1	117299460	CZMPTONAXOBPOC-QEIWAGNOSA-N	503.709	3.340	0	1	KGAF	
COC1CN(C(=O)c2cc(Cl)c(F)c(CNC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Nc3cn(C(N)=O)c4ccccc34)c2)C1	148433704	NLQUXVKPYHFMQE-ZHRRBRCNSA-N	588.999	3.092	0	1	KGAF	
O=C(O)Cc1cccc(-c2cc(CCCCCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	150566364	OTUZDNCZCGKNDT-SWBAXMLFSA-N	905.003	3.148	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccn2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169314525	VXEXFIIXBOBHEG-JKZNWJFHSA-N	854.906	3.131	0	1	KGAF	
CS(=O)(=O)[C@H](c1nnc(C[C@H]2SC(=O)NC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1	222024293	FOURCEVMOOIJLT-NVXWUHKLSA-N	500.583	3.374	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	238737763	NFJKQANKUCVGAW-TYEWJIAKSA-N	534.701	3.379	0	1	KGAF	
C[C@H](OC(=O)c1ccccc1)[C@]1(O)CC[C@]2(O)[C@]3(O)[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C	255220319	IUXDXOFLHJPUBQ-IMRLFGASSA-N	606.712	3.323	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2	255261862	QYJNHCJKVKCJTN-DACNFIPLSA-N	706.870	3.203	0	1	KGAF	
CC(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@]5(C)C[C@H](O)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@]5(C)CC[C@]43C)C2(C)C)[C@H](OC(C)=O)[C@H]1O	255288120	ZZBMDTNGBMRRFC-ITXIXRAFSA-N	855.072	3.141	0	1	KGAF	
COCCN(c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC	299858339	QTBVVUAOGRCMSF-UHFFFAOYSA-N	584.028	3.255	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@](C)(N)c5ccc(S(=O)(=O)O)cc5)[nH]c4c3)cc2)CC1	586957567	BQKDMZZFFSYSSW-NDEPHWFRSA-N	548.669	3.032	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)ccnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205249	OGHIVTOIEDJZEM-KNPMLNIMSA-N	546.628	3.288	0	1	KGAF	
Cc1cc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1C(F)(F)F	587290123	IIVLHYVONZVVAZ-VYXARDAWSA-N	618.557	3.139	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC	587759794	MWOFIHGCEMVWEI-YEBMWUKDSA-N	547.381	3.240	0	1	KGAF	
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CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1C12CC(CNC(=O)OC(C)(C)C)(C1)C2	961948306	HJGIPPXRGXSUGJ-UDRBNTLYSA-N	576.694	3.114	0	1	KGAF	
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COC(=O)CC[C@]1(C(=O)O[C@@H]2CCC[C@H](C)OC(=O)c3c(O)cc(O)cc3CC(=O)C2)OC(=O)C(O)=C1c1ccccc1	2356323032	FZQBVILAADTZJV-PYWWZBFYSA-N	596.585	3.459	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@@]2(C)OC[C@]3([C@@H]2[C@@H](C(C)(C)OC(C)=O)C=C[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@H](C)C[C@]21OC(C)=O	2356381787	ZCBVOUWYUJHFRP-KIMMQBJRSA-N	664.745	3.384	0	1	KGAF	
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O	2356504509	UVPLWQIDJSLMEL-AVOKYPESSA-N	864.101	3.378	0	1	KGAF	
CNCN[C@H](CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](CC(Cc4ccncc4)=C(CCCO)[C@@H]3C(=O)O2)CC2CCC(CC2)C12CCCC2)C(=O)N[C@@H](O)C(=O)O)C(=O)O	2356531758	LOIBHCMVSZSFLB-ZNCSNMJLSA-N	826.026	3.016	0	1	KGAF	
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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2cc3ccccc3[nH]2)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356786015	YNICLIHGWDJRJP-JNPJRKKDSA-N	557.695	3.321	0	1	KGAF	
CC1=C[C@H]2C(=O)O[C@H]3C[C@H](CC=C(C)[C@H](O)[C@@H](C)C=CC=C(C)[C@@]2(O)[C@@H](O)[C@H]1O)O[C@@]1(CC[C@H](C)[C@H](C)O1)C3	2356803322	WYMMIJZRPKXGNI-GLVMALEPSA-N	546.701	3.487	0	1	KGAF	
CCN[C@H](CCC1=C[C](N)NC=C1)[C@H](CCO)Oc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O	2356826666	UVSJNVWNANQSHW-MACORMEFSA-N	670.824	3.317	0	1	KGAF	
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Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O	786641	FVAAPBFICNAUPP-CLJLJLNGSA-N	520.674	3.254	0	1	KGAF	
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CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(CCO)C(=O)OCc1ccccc1	27981313	YXPPZMUXQULDJR-JGCGQSQUSA-N	569.614	3.253	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	28375475	XWBHIDKWXAKDNX-PIZZNKLWSA-N	554.647	3.126	0	1	KGAF	
O=C(O)CN(CC(=O)O)c1ccc(F)cc1OCCOc1cc(-c2cc3ccc(C(=O)O)cc3[nH]2)ccc1N(CC(=O)O)CC(=O)O	29321735	XPMFPNJEIJDOOD-UHFFFAOYSA-N	653.572	3.081	0	1	KGAF	
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CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CNCC)CC3)nc(-c3ccccc3)n2)CC1	49679492	XSGYSIUXAVBGDR-MHZLTWQESA-N	651.809	3.404	0	1	KGAF	
CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cc3)[nH]c2c1=O	49877708	DXXSLNCEWQRJBH-UHFFFAOYSA-N	576.601	3.015	0	1	KGAF	
NCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O	66252105	BUFVCRHNPRXVHX-UHFFFAOYSA-N	517.674	3.090	0	1	KGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OC[C@@H]1CCCN1C	82084440	SMVGAQLDYIWGSO-JTHBVZDNSA-N	510.616	3.057	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)O3)cc1	95750220	LRVBMWIPYPVUEO-CDLOMYRSSA-N	639.837	3.483	0	1	KGAF	
C[C@@H]1[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)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C	96085888	CNLHARKNOPEQIC-CWVWMCCNSA-N	634.851	3.320	0	1	KGAF	in-vitro
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CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1	104375685	NVWHPDXZZHEPGH-FQLXRVMXSA-N	607.752	3.472	0	1	KGAF	
COC(=O)[C@H]1C[C@@H](C(=O)NCc2c(F)ccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1	147825222	FGTWMIWQTZTHMA-BUXKBTBVSA-N	533.919	3.212	0	1	KGAF	
COCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149213152	LEILKPWPQRGPQQ-UHFFFAOYSA-N	537.592	3.324	0	1	KGAF	
CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@@H](O)c1ccccc1-c1ccccc1)C(=O)N[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1	150532536	DIPNZVXJUGCGCY-BLTGMSHQSA-N	723.770	3.355	0	1	KGAF	
NC(=O)C12C[C@@H]3C[C@H](CC(NC(=O)CN4CCCN(c5c(Cl)cc(Cl)cc5Cl)S4(=O)=O)(C3)C1)C2	169353906	ICWXHBYNGUWUCV-KAJWEHKCSA-N	549.908	3.344	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)/C=C\CCOC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C	169360482	BNBDQFKAXICEEA-UNURVGTPSA-N	823.889	3.042	0	1	KGAF	
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CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC=O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@@H]1O	255211431	FYENBLJQTNVLLU-ONFADRSYSA-N	562.700	3.291	0	1	KGAF	
COc1cccc(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c5ccco5)C[C@]2(O)C4(C)C)[C@@H](O)C[C@H]2OC[C@]23OC(C)=O)c1	299815258	MWSYKNKNMMTOJD-BGKJQISDSA-N	869.914	3.432	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2	299877109	GTDLEYMIHVRVNM-NIRIFSCTSA-N	506.647	3.097	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC	299880074	LRFOPAZPRIGFLS-NVTPPLPGSA-N	579.694	3.082	0	1	KGAF	
CC[C@H](C)C(=O)C[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)c1ccoc1)[C@H]3OC(C)=O	473083551	OLQLRZCGARQLNW-YXBIWZLDSA-N	692.755	3.492	0	1	KGAF	
NS(=O)(=O)c1cccc2nc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12	587220260	FWGXWJIQTRVETE-WUFINQPMSA-N	654.749	3.092	0	1	KGAF	
CC(C)(C)OC(=O)n1ccc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc21	587297818	GPWKIPQRYBZLGC-PUJFXAHDSA-N	661.660	3.375	0	1	KGAF	
CCOC(=O)c1ccc(COc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2OC)cc1	587308124	QMBICDRBHQSHHD-KUOIFYGKSA-N	730.719	3.402	0	1	KGAF	
CC(C)(C)c1ccccc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311941	XTDSJVOXXYDXFE-NZYLAUOXSA-N	592.641	3.109	0	1	KGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc4c(c3)OCO4)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC	587338297	CENRJXMXZLNZAM-IADCTJSHSA-N	575.505	3.379	0	1	KGAF	
CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@@H](C)Cc2ccc(F)c(Br)c21	587843654	JLYRHCFLJPWEGN-XMHCIUCPSA-N	525.396	3.116	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1ccc2c(C)cc(C)c(O)c2n1	961783576	JQSDQBYDIWETRW-YCVJPRETSA-N	552.631	3.338	0	1	KGAF	
N[C@@H](CCCCN1[C@H](CO)CC[C@@H]1[C@H]1c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1)C(=O)O	963023238	SIUNHBQMMYEARZ-JASXRIKISA-N	583.085	3.422	0	1	KGAF	
Cc1cc(NC2CCN(CCCCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1	1772643007	VKNRUVYJGRUZEI-UHFFFAOYSA-N	584.814	3.412	0	1	KGAF	
CCOC(=O)NCc1cnc2c(ccn2-c2cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn2)c1	1772650490	HJPUBYUTWJPTLY-HXUWFJFHSA-N	500.575	3.326	0	1	KGAF	
CS(=O)(=O)N1CC=Cc2cc(ccc2N2CCOCC2)NC2=NC=C(C(F)(F)F)C(=NCc3cccnc31)N2	1857627963	DGNFWRNLCJSJTO-UHFFFAOYSA-N	561.590	3.127	0	1	KGAF	
COC(=O)C1=C[C@H](n2cc(CNC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)nn2)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	1857653492	AXYYOTNZZQGRHC-IUTYKADNSA-N	840.072	3.243	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](O)[C@H](OC(C)=O)CO[C@@H]1O[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@@H]1O	2356494179	UXBDSTDTKIZOPD-XXWLRTJDSA-N	967.156	3.126	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]3[C@H](OC(=O)[C@H](C)CC)[C@@H](O)[C@@H]4C(C)(C)[C@H]1C[C@@]234	2356515599	UCYIORGKGNGOAR-MHCUTFSASA-N	548.629	3.210	0	1	KGAF	
CCCCCC(=O)O[C@@H]1[C@@H](OC[C@@H](O)[C@@H](O)CO)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)CCCCCCCCCCCCCO	2356565922	QYCCCSUFDHWKRW-BPWWPKRHSA-N	692.840	3.014	0	1	KGAF	
CC(=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]1CC[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C)CO	2356571963	LJXHGBBGOLNHCU-NXRKHNGCSA-N	638.883	3.297	0	1	KGAF	
CC(=O)OC[C@H](C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O	2356632080	FBMPBCOCKACYIL-MSOUWCNHSA-N	682.892	3.348	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@@]5(CO3)[C@H](CC[C@@H]3[C@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](C)[C@H](O)[C@H](O)[C@@H]8O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]35C)[C@H]24)O[C@H](C)[C@@H](O)[C@@H]1OC(C)=O	2356731009	SPFBVQWRJFUDBB-DOBXHEDJSA-N	981.183	3.164	0	1	KGAF	
CC1(C)C[C@H](O)[C@]2(C)C[C@H](O)[C@]3(C)[C@H](C=C[C@@H]4[C@](C)(CCC(=O)O)[C@H]([C@](C)(O)CO)C[C@H](O)[C@@]43C)[C@H]2C1	2356799208	UDEQLICEDFYIBR-WEZTVLAVSA-N	522.723	3.364	0	1	KGAF	
C[C@H](CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356810085	AWEROTVTOHXZSU-FTVRNIMSSA-N	549.753	3.411	0	1	KGAF	
CC(=C[C@@H]1[C@H](C(C)=CC[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C(C)C)C(C)=C[C@]2(C)[C@H](O)[C@H](O)C[C@@H](C)[C@H]12)C(=O)O	2356817875	DOARPYCZDZEYSE-MTBNSOPESA-N	566.776	3.446	0	1	KGAF	
COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1	72136066	YTFFWTBQEORXOY-AREMUKBSSA-N	509.614	3.248	0	3	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	4202194	BTAOIDQEHYUBOW-AFESJLNVSA-N	522.646	3.472	0	1	KGAF	
CC(=O)NS(=O)(=O)c1cccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1	13900148	CXWXOLDASWVADI-QHCPKHFHSA-N	511.604	3.005	0	1	KGAF	
C[C@@H](NC(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1	14961891	BDWVOWRQSIGIGX-KOSHJBKYSA-N	527.618	3.046	0	1	KGAF	
CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C\Br)[C@@H]2S(=O)(=O)C1	27089896	WCVPYABWVPWVJL-MKXOMJGDSA-N	546.395	3.012	0	1	KGAF	
C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@@]1(=O)OCC[C@H](c3cccc(F)c3)O1)O[C@H]2n1cnc2c(N)ncnc21	28710274	LOXJWTHQCVOGAD-QEHPMQNPSA-N	521.398	3.042	0	1	KGAF	
C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(=O)O)c1	49068870	JMQISUVMGYJTBB-VWLOTQADSA-N	514.471	3.439	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@@H]4CC(c5cccc(C(F)(F)F)c5)=NO4)CC3)c(F)c2)C(=O)O1	49784130	JQDBTDKOUYADKN-RDPSFJRHSA-N	577.535	3.148	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c1	82196687	YHILDMDMXCKIAX-LLZJGCNPSA-N	512.647	3.460	0	1	KGAF	
C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82213304	GBWOQXMRGHIUNU-QGUKFAFCSA-N	539.673	3.284	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C	95691617	IFTYRDLVJFCQIR-SRGWNRLKSA-N	615.627	3.366	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1cccs1	95736687	ZSEYPCRPEDKTKW-OJXRJRMYSA-N	697.902	3.399	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95820711	ALGTYRAGJZQKOC-VPYPWEPUSA-N	552.697	3.163	0	1	KGAF	
COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1F)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95868401	FHWULUJVRBXYIQ-JOCHJYFZSA-N	510.566	3.403	0	1	KGAF	
CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)c1ccc(F)cc1)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95868555	LHOVSKURXLXYKS-HSZRJFAPSA-N	529.634	3.199	0	1	KGAF	
O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2	95901842	ZUSAVEKAEPAMKG-LIOQXTORSA-N	513.594	3.232	0	1	KGAF	
CC(C)(C)C(=O)SCCOP(=O)(CC(=O)N1CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)C1)OCCSC(=O)C(C)(C)C	96913389	PYXJNVDRWWELMF-INIZCTEOSA-N	630.730	3.313	0	1	KGAF	
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)scc12	100707986	PNSSKOHWNPTFDQ-UHFFFAOYSA-N	586.623	3.036	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC[C@]2(C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1O	100772022	CEMJRABGGWOEJQ-CHWFQLOCSA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
Cn1c(=O)c2c(nc(NCCCN3CCN(c4cccc(Cl)c4)CC3)n2CCCc2ccccc2)n(C)c1=O	103208001	YSWASXUZOGRATH-UHFFFAOYSA-N	550.107	3.344	0	1	KGAF	
CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CN(C(=O)OCC3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103261847	UMVVPWCKXOKAFV-BTCYMDFISA-N	610.674	3.022	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	104520514	PDPGYAWUNHKOLD-KCHLEUMXSA-N	565.711	3.382	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1	104612306	KYRKQDLVLJXEBO-AWCRTANDSA-N	575.662	3.348	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)C(N)=O)C3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC	105132761	YYALICRPVPBTNB-JOCHJYFZSA-N	554.651	3.461	0	1	KGAF	
O=C(NOCC1CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117719739	UFSAZIJIAZPQBR-VWLOTQADSA-N	509.566	3.302	0	1	KGAF	
COc1cccc(/C=C(\NC(C)=O)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)c1	169343033	HDDCVTGUSHOQAM-HMEWVEERSA-N	501.624	3.217	0	1	KGAF	
CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@]7(OCO[C@@]7([C@@H](OC)[C@H]23)[C@H]14)[C@H]5[C@H]6OC	169364474	KOWWOODYPWDWOJ-DGWKGYGZSA-N	694.822	3.055	0	1	KGAF	
CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(=O)O)N=C(C)[C@@H](C(=O)OC)[C@@H]1c1cccc(-n2ccnc2)c1	169714432	YMYAWSPTNKLLRZ-FTJBHMTQSA-N	588.617	3.182	0	1	KGAF	
CN(CC(F)F)C(=O)c1cccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1	222081172	XIDAXRQNGGIRTI-FQEVSTJZSA-N	656.677	3.113	0	1	KGAF	
CO[C@@H]1CC[C@H](O)c2c1oc1c(O)c3c4c(c1c2=O)OCO[C@H]4Cc1cc2c(Cl)c(C)n(N)c(=O)c2c(O)c1-3	238768820	HISPDJCBAKRTDP-XQQFMLRXSA-N	554.939	3.340	0	1	KGAF	
COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@@H](O)CNC=O)cc1Br)[C@H]2O	238788653	ACLQABYEWNXQAA-SAWYMBPVSA-N	777.055	3.229	0	1	KGAF	
CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO	253675518	IBYMOKAONAMZRG-ADXSEDMUSA-N	565.748	3.461	0	1	KGAF	
CNC(=O)N(C)C(=O)O[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C	253701876	ZAKUNERYKHKCJD-RKTSFKRFSA-N	607.708	3.212	0	1	KGAF	
CC[C@@H](O)/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C\C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3	255209171	FHGLMEYTRPWSLO-DGURPSTPSA-N	921.043	3.251	0	1	KGAF	
CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5[nH]c(=N)[nH]c(Cl)c-5n4)c3c2)cc1	586951474	WIGNRHBCGCCDOJ-UHFFFAOYSA-N	511.951	3.491	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4cccnc4SCC(=O)O)nc3c2)c(=O)n(-c2ccccc2)n1C	586968447	OOICLBGBINIEMF-UHFFFAOYSA-N	550.622	3.400	0	1	KGAF	
C[C@]1(c2ccccc2-c2ccc(C(=O)O)c(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292052	VIERQPXPUZKFBF-KQIFFABSSA-N	674.630	3.316	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc(F)ccc1O2	587293349	LUAPINRHUNOPRQ-UKVIEMAISA-N	751.757	3.483	0	1	KGAF	
O=C(Cn1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21)Nc1ccccc1	587300398	WKTXISHLFOCXKC-QHBZTIHNSA-N	694.693	3.231	0	1	KGAF	
CC(C)CCOc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587307597	KFDWDOBOOYQDKR-PUJFXAHDSA-N	608.640	3.062	0	1	KGAF	
O=c1nc(O)c(F)cn1[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)(NCc2ccccc2)OCc2ccc(F)cc2)O1	653882168	VACFQSMSNTVHIK-FESXGPQGSA-N	523.429	3.007	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12C=C(C)CC(C)(C)[C@H]2C(C)=O	961790322	UWYRDFNOYSUDSY-QZIGDIDDSA-N	531.653	3.155	0	1	KGAF	
COc1ccc([C@@]2(c3cccc(CN4CCN(C)CC4)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1	963550075	KBXVXPWBIWNPCI-FIBWVYCGSA-N	501.627	3.347	0	1	KGAF	
COc1c2c(cc3c1[C@H](CC(=O)C[C@]1(C)N[C@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)Cc4ccccc41)N(C)CC3)OCO2	963683509	BDUVLVLMHUNTOE-BGNUVLEZSA-N	629.710	3.250	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c4ccccc4)C(C)C)C(C)=C1C3(C)C)[C@@](CO)(OC(C)=O)[C@@H](C)C[C@H]2O	2356347925	RPHDEFAOOJTRJZ-WMTFGLJQSA-N	835.944	3.249	0	1	KGAF	
CCCC(=O)O[C@@H]1[C@@]2(C)OC[C@]3([C@@H]2[C@@H](C(C)(C)OC(C)=O)C=C[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@H](C)C[C@]21OC(C)=O	2356381786	ZCBVOUWYUJHFRP-FFINLEJXSA-N	664.745	3.384	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]2(COC(C)=O)[C@@H]1OC(=O)c1ccoc1)[C@H]3O	2356570434	IGOWTIHQFFJVII-IDUCAJAASA-N	632.659	3.214	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]34C)C2(C)C)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H]1O	2356632403	LZWQMJKDWBMYDJ-LTWGQDNHSA-N	809.003	3.063	0	1	KGAF	
CN(C)[C@@H]1[C@H](O)[C@H](O)[C@H](O[C@]23C=CC=C2c2c4ccc(c2Cl)[C@@H](O)COC(=O)C[C@H](N)c2cc(O)c(c(Cl)c2)O[C@H]43)OC1(C)C	2356682342	SGICAIWTPRUYBA-PXJRKNIESA-N	663.551	3.308	0	1	KGAF	
CNC(=N)N1CC[C@]2(CNCCO)C=C[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1	2356809546	AQUUGRGWSLLQTG-PLACQGODSA-N	606.808	3.077	0	1	KGAF	
C[C@@H](CCC(=O)N[C@H](CCCCN)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356822263	FTOTVNJFGHCOCZ-ZGDUBLRASA-N	536.754	3.063	0	1	KGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)c2ccc(NNN)cc2)[C@H]1c1ccccc1C(F)(F)F	2356828853	ILUKUCBFRQHJBM-QHCPKHFHSA-N	561.561	3.267	0	1	KGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1	66167255	IPGIUZVUFKKRAX-DWGJTTELSA-N	649.833	3.060	0	3	KGAF	
O=C(O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21	13493284	NVNOZTZNKBRSDF-UHFFFAOYSA-N	519.004	3.022	0	1	KGAF	
COc1cc(C[C@@H](COC(C)=O)[C@H](COC(C)=O)Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O	14616702	FICCPYUKEDKDOE-PMACEKPBSA-N	504.532	3.291	0	1	KGAF	biogenic
Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Cl)cc3)C(=O)OC3CCCCC3)c(=O)n21	29227641	WZGMMZMZDWBXJX-BJKOFHAPSA-N	613.140	3.387	0	1	KGAF	
CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H]1C	42807989	LOMSNBSLWHBACM-LNJFAXJLSA-N	607.818	3.450	0	1	KGAF	in-vitro
CCOc1ccccc1N1CCN(CCCn2ncc(N3CCN(C[C@H]4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1	44305916	JKWJHHJBTWAONB-VWLOTQADSA-N	609.171	3.470	0	1	KGAF	
Cc1oc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cn(C)c2ccc(Cl)cc12	44406399	XYLNYSDCPRJMBA-UHFFFAOYSA-N	556.044	3.472	0	1	KGAF	
COc1cc(N[C@@H](C)CCCNC(=O)CC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O)c2nc(C(C)(C)C)ccc2c1	84634402	OCAKJVPCNOCQSM-VJBMBRPKSA-N	572.751	3.044	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O	95548335	AYGIPDNOMKZKGS-KDPLRFIXSA-N	754.973	3.471	0	1	KGAF	
Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2ccc3cnccc3c2)CCC(N)=O)C(C)C)no1	95553270	QCGAVPFARRYPDN-VVVFKUNYSA-N	686.741	3.202	0	1	KGAF	
COC(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1O	95578010	NVJSPTAXTUVSDN-GWNOIRNCSA-N	510.514	3.275	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O	95782462	DRBRVKGUSIXHOZ-MAUQACMESA-N	539.739	3.195	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95834064	UVXAFLJBJDTYHD-CUVVAGTFSA-N	605.710	3.167	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95857343	GFWIMQWOPDKZKD-RNHFSVANSA-N	607.776	3.398	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O	95860172	IGAPQDCTLSQDIE-IOKPGSKQSA-N	556.660	3.374	0	1	KGAF	
CC[C@](C)(O)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)c(OC)c3)Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@@H]2O	95912141	VNXFYHIODJMICD-ZAQFQLPFSA-N	676.763	3.197	0	1	KGAF	biogenic,in-vitro
CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4cncc(OC)c4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)o1	96142895	PWADXWIFOJNIFZ-ZEERHGJKSA-N	814.863	3.201	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cc(Cl)ccc4OC)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105129930	BMTWAMTZGOWLFM-FXAWDEMLSA-N	569.062	3.398	0	1	KGAF	
COc1cc2nc(N3CCC(CNC(=O)CCOc4ccc(F)cc4)CC3)nc(NC[C@@H](C)O)c2cc1OC	105135595	NSLUMVDOMDKONN-GOSISDBHSA-N	541.624	3.381	0	1	KGAF	
CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc1)C(=O)OCC	169314981	KGFFIMOYCUIMHZ-SFHVURJKSA-N	528.997	3.065	0	1	KGAF	
Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)N(CCNS(C)(=O)=O)Cc2ccc(Cl)cc2)c1	205405334	YANIIXBBPMCMCO-VWLOTQADSA-N	506.068	3.068	0	1	KGAF	
c1ccc2nc(NCc3nc4c(N5CCOCC5)ccnn4c3-c3ccc(N4CCNCC4)nc3)ccc2c1	222992037	HRHQBRNRZWECQX-UHFFFAOYSA-N	521.629	3.198	0	1	KGAF	
CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)[C@H](C)[C@H](c4ccccc4)C3=O)CC[C@H](OC)[C@@]34[C@H]2[C@H](OC)[C@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC	253697781	CWUXIRDQYHRHHP-UMAHMQLWSA-N	758.909	3.429	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(CC2=C[C@@H]3C=CS[C@H]3S2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	253756974	RCVJADBDODGTDD-KZKJWGJXSA-N	719.852	3.100	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC	299883520	RLUIUDXFUZTHEN-TXTKFYIRSA-N	536.069	3.274	0	1	KGAF	
O=S(=O)(NCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)c1ccc2c(c1)OCCO2	586942242	UKBPKGHLPJQTTL-UHFFFAOYSA-N	535.003	3.267	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(C)c(Br)cnc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127738	CLSRYRFDSCZQLH-LJWNLINESA-N	931.724	3.171	0	1	KGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2c1	587206499	NIFKOSINMAVZLS-NRFANRHFSA-N	524.555	3.294	0	1	KGAF	
CCCc1cc(=O)oc2cc(C)cc(O[C@H](C)[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12	587313617	GUOIBTLOJGCJFT-ABPCXDNISA-N	704.725	3.489	0	1	KGAF	
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1C[C@]1(Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	587314163	FJEVXSQOMFYXEN-ITIWCYIVSA-N	886.900	3.217	0	1	KGAF	
O=C1c2ccc(O)cc2O[C@@]2(C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1	587358791	QJYDITSMIFXLSB-OPSKHSFDSA-N	646.576	3.119	0	1	KGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12	587806151	VJWXZRQNCCCXKS-GZADNHSOSA-N	544.289	3.047	0	1	KGAF	
COc1ccc(OC)c([C@@]2(c3cnccc3C)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1	961955820	WLIULATXXYTKIX-HGSAKIFSSA-N	608.695	3.391	0	1	KGAF	
CCOC(=O)[C@@H](OC(C)=O)[C@@]1(C)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962972246	QSRZGCMSOXHBLO-KBIFRFDGSA-N	573.982	3.009	0	1	KGAF	
CN1c2ccsc2[C@@]2(c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)[C@@H](C(=O)Nc2ccc(F)cc2)S1(=O)=O	963668743	RNTZKJHQQXGFAO-IPRIFMSFSA-N	664.737	3.031	0	1	KGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)[C@@H](N)CCCCN)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2	1857597975	CJJFIEZAKIJVEA-BUUMEZOISA-N	703.962	3.118	0	1	KGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(CNCP(=O)(O)O)cc(OCC)c2)o1)[C@@H](CC)N(O)C=O	1857603553	JBDJMGSDHRKQMC-DHIUTWEWSA-N	596.618	3.196	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2cccc([C@H](NC(=O)OCc3ccccc3)C(=O)O)c2)CC1	1857767884	VNLNMTGRTSRAHP-QHCPKHFHSA-N	526.590	3.230	0	1	KGAF	
O=C(c1ccc(OC(F)(F)F)c(Cl)c1)N1CC(OCc2ccc(S(=O)(=O)N=c3nc[nH]s3)cc2)C1	1857775386	ADOWSVOCFBZXBB-UHFFFAOYSA-N	548.952	3.354	0	1	KGAF	
CC(C)(O)[C@H]1[C@@H](O)C[C@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6OCCO)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	2356432161	QWJFFNXSWQZKKL-WEFMSPOZSA-N	682.936	3.004	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(OC2(C)C)[C@@](C)([C@@H](OC(C)=O)[C@@H](O)C[C@@]3(C)O)[C@H]1OC(=O)c1ccccc1	2356501729	LMIPYGWHPWHYTN-LGERVMRSSA-N	610.656	3.000	0	1	KGAF	
CC[C@H](C)C[C@H](C)C=CC(=O)O[C@@H]1[C@H](O)[C@@]2(CCC(C)=C[C@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@]1(C(=O)O)O2	2356748395	BVWWWQRIGQHVCP-MKWCELMTSA-N	632.703	3.342	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H]4[C@](O)(CC[C@H]5CCC[C@]54O)[C@@H](O)[C@@H]3O)c2c(O)c1C(=O)CCc1ccccc1	2356768958	YHWUGQWUQASDQB-ARQCTFDUSA-N	592.641	3.249	0	1	KGAF	
CCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H]2C3=CCNC(N)=C3C=C[C@@]2(CO)Cc2ccc[nH]2)c1	2356850711	PSQCLCDHZUTLIA-CSSSHJQASA-N	621.775	3.314	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(N)=O)ccc1O2	768088	TUPWGDYXTYGKEJ-YKSBVNFPSA-N	509.578	3.451	0	1	KGAF	
CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	4173215	ZGXFBYKKTZUAGE-RRPNLBNLSA-N	635.762	3.191	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	15615216	CTJOSIBQHYWWDA-ZEQRLZLVSA-N	599.681	3.318	0	1	KGAF	
COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OCCN3CCOCC3)cc(OCCN3CCOCC3)c2)cc1	26277834	XAJHFOTXBBAOCU-DIPNUNPCSA-N	674.747	3.244	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC2CCCCC2)SC1(C)C	27207684	JDQVFOBPOUGCFL-MEYBDYHWSA-N	741.056	3.493	0	1	KGAF	
CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O	28099199	RGGBJXQQHOWVSH-ZWKOTPCHSA-N	511.383	3.246	0	1	KGAF	
CC(C)(Oc1ccc(C(F)(F)F)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1	28336431	KCHDLEICCBEDMW-HSZRJFAPSA-N	521.580	3.429	0	1	KGAF	
COc1cc2c(N3CCN(C(=S)NCc4cccnc4)CC3)ncnc2cc1OCCCN1CCCCC1	28384212	KTICIQUAKHPVLB-UHFFFAOYSA-N	535.718	3.485	0	1	KGAF	
CC(C)CCS(=O)(=O)CC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	29467320	ACOALOCGULMURP-GKXKVECMSA-N	597.819	3.370	0	1	KGAF	
CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(CC/C(C)=C/[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2	49871990	BVWWWQRIGQHVCP-FTKGDTMWSA-N	632.703	3.342	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCC[C@@H](CO)NC1=O	59183173	MKQMSEMFRMUHAS-URORMMCBSA-N	539.673	3.485	0	1	KGAF	
COc1ccc(C(=O)Nc2cc(C(=O)NC(=N)N)ccc2OCCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1	72118762	FPQJAKQEXYFLBN-UHFFFAOYSA-N	634.734	3.183	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1	82235773	QMSHGYRYZGSOEY-UIOOFZCWSA-N	536.673	3.104	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)/C(=C\NCc1ccncc1)C(=O)N2	84672160	TZSOPLCGGGCHBG-OGOQOUABSA-N	705.834	3.271	0	1	KGAF	
CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H](OCCC4=CC(=O)OC4)[C@@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)/C=C(\C)CCO)CC1	85554769	SBZMQFWYHDOLHG-FDRPMGTFSA-N	642.742	3.195	0	1	KGAF	
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](CC(C)(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95545460	HVKFBSIELYTWMW-YSWYZOMXSA-N	801.927	3.323	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)CC(C)C)c3ccccc3)C(C)=C1C2(C)C	95613440	GLNMJUMVLZLAFL-HCKIIHNUSA-N	833.928	3.468	0	1	KGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95708585	VYRUZJSOIRXWEJ-ZYBOGQHKSA-N	522.689	3.117	0	1	KGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCCN1CCCCC1	95901881	VIZOEWJOWGMLTK-BBVYRSAVSA-N	508.619	3.317	0	1	KGAF	
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(=O)COC(C)=O)nn1-c1ncccc1Cl	103205926	WFMKZAFNVZDWDB-UHFFFAOYSA-N	534.356	3.101	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)c4ccc5[nH]nnc5c4)CC3)nc(NCCCOC(C)C)c2cc1OC	105125650	ZXKGTVBVIAIKAU-UHFFFAOYSA-N	548.648	3.498	0	1	KGAF	
O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cc(Cl)cc(Cl)c4)CC3)ccc21	118527907	OFROMNPSWUCORK-UHFFFAOYSA-N	512.415	3.258	0	1	KGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3ccc(-c4conn4)cc3)CC2)C1	118805613	OABGQFBUWWQHEH-UHFFFAOYSA-N	520.601	3.461	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21	165596447	AJEXNJNTKWCSHI-MLKSZZLFSA-N	663.882	3.304	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C	169330651	KRISBXWBBVUZGV-XJBRGVOTSA-N	810.046	3.119	0	1	KGAF	
CCCN1CO[C@@H]2[C@@H](C)[C@@H]1[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O)[C@@H](C)[C@H](O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O	169341407	GZXCXGYLXDXFCM-AMAIJSQDSA-N	789.061	3.293	0	1	KGAF	
COC(=O)[C@@H]1C(C)=NC(=O)N(CC(=O)NCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc(F)c(F)c1	169716220	VSNJJGGZANSWQT-FTJBHMTQSA-N	584.620	3.015	0	1	KGAF	
CC(C)(C)OC(=O)N1CC(O)(CNS(=O)(=O)c2ccccc2-c2ccc(-c3ccc(N)nc3)c(F)c2)C1	224766759	YDOSCPAEWVBIKQ-UHFFFAOYSA-N	528.606	3.397	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1	299826816	MULWYLFLHDMZRF-MDQVTRLPSA-N	761.965	3.208	0	1	KGAF	
C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C[S@](C)=O)cc2F)cn1	299840779	WCQOTOGCXLWYJC-ZRHYVDPJSA-N	514.505	3.190	0	1	KGAF	
COc1nccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@@H]3O)[nH]c12	586907664	IJSSHZNCDQWOOF-YOCYSXEGSA-N	567.683	3.364	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)c(Br)cc3[nH]2)[C@@H](C)O)cc1	586939835	XPAPDBLCIVUEFG-JDNHERCYSA-N	519.215	3.497	0	1	KGAF	
CN(C)CCOc1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1	586943705	FSZDNFQNVYLWNN-UHFFFAOYSA-N	520.055	3.115	0	1	KGAF	
CCOC(=O)c1cc(Br)c2[nH]c(-c3nn(C)c(C(=O)O)c3I)nc2c1	587179955	JZSPRAXHIQGGKP-UHFFFAOYSA-N	519.093	3.205	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Cl)c(=O)n(Cc4ccc(Cl)cc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587285414	MCZWZDVLDPURCZ-NZWDZGGHSA-N	698.508	3.154	0	1	KGAF	
COC(=O)c1cc(-c2cccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)ccc1F	587289384	CHLWPSHYXDXSBY-VWDUUNGPSA-N	688.657	3.404	0	1	KGAF	
CCOC(=O)c1cnc2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2c1Cl	587292697	XVZAWJAFUVZTCO-MKTITSMASA-N	694.089	3.190	0	1	KGAF	
Cc1cccc(-n2cccc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1C	587299837	WHGOMELIVDAKNV-CUOCVEGISA-N	615.635	3.045	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@H](c2ccccc2)C1	587302126	UIXVFAOOPXARNN-WEDBDBATSA-N	691.730	3.059	0	1	KGAF	
COC(=O)c1cccc(-c2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587305547	FYXRLACMLQZOIV-VWDUUNGPSA-N	670.667	3.265	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(C)CCCCNC(=O)OC(C)(C)C	961957206	ZQDUMOWYNUXIIP-LNFMTQTQSA-N	566.699	3.288	0	1	KGAF	
CCOC(=O)C[C@]1([C@H]2CCOC2)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962957119	STZGMSBINCUTRR-MPQPDWSISA-N	572.010	3.484	0	1	KGAF	
CCOC(=O)C1(C(=O)OCC)CC2(C1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963449806	SUAOFFWTUZCZMW-NRFANRHFSA-N	504.539	3.421	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]12C(=O)Nc1cccc(C(F)(F)F)c12	963705972	SRLUMRGUAHWUTE-ZVOVDXHFSA-N	525.483	3.015	0	1	KGAF	
CCOC(=O)CNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1	1772624825	VJLKVHIZWOTKSX-UHFFFAOYSA-N	533.923	3.253	0	1	KGAF	
CC(C)NC(=O)OC1CCN(c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)CC1	1772637082	VHWHYFCENXKFDN-LUGTWXOSSA-N	558.035	3.288	0	1	KGAF	
CC(C)C(=O)O[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)S(=O)(=O)O	1772654148	YGFDVHKFCKBCPR-XGKIYDHQSA-N	630.160	3.329	0	1	KGAF	
COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3cccc(Cl)c3)NC(=O)c3cnccn3)C2)cc1	1857573795	AEDFSTDJGZDDAR-KNZVSNRJSA-N	738.185	3.336	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)O[C@H]([C@@H](C)CCCC[C@@H](C)O)C[C@@H](O)[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	1857600206	CBHIZUMFCYMQFI-HDFLJASASA-N	532.722	3.477	0	1	KGAF	
CN(CCO)c1nc(=Nc2ccccc2)[nH]c2cnc(Nc3ccc(N4CCC(N(C)C)CC4)cn3)cc12	1857647970	IJCZZZUGGVWJSH-UHFFFAOYSA-N	513.650	3.288	0	1	KGAF	
O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3c2OCCO3)CC1	1857650774	ZMKYGECKCHAFQG-JOCHJYFZSA-N	508.644	3.371	0	1	KGAF	
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC2)C(C)(C)C)cc1	1857771645	DKNMIOWXDLCWDG-FUPPJEDESA-N	512.676	3.028	0	1	KGAF	
COC(=O)[C@@H](O)[C@H]1C(C)(C)[C@H](OC(C)=O)C[C@@H]2O[C@]34CC(=O)O[C@@H](c5ccoc5)[C@]3(C)C[C@@H](C(=O)[C@@H]4C)[C@@]21C	1911576183	XAMWBGKSSAUMAS-ZZFKGVOOSA-N	546.613	3.155	0	1	KGAF	
CC(=O)OC[C@H](C)CCC[C@H](C)[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=C1C[C@H]3O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O	2356306374	LRSSPUDWEXUPDK-LLAZOGGBSA-N	680.876	3.269	0	1	KGAF	
CC=CC=CC=CC(=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	2356348747	DUJMJQPOBYAAIO-PZLTVSJUSA-N	515.603	3.251	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccoc3)CC[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](OC(=O)c1cccnc1)[C@@H]2OC(=O)c1ccoc1)[C@@H]3OC(C)=O	2356403781	URQPCKDYFMWKKX-RFTMVIAPSA-N	695.674	3.448	0	1	KGAF	
O=C1c2c(O)cc(O)cc2O[C@]2(c3ccc(O)cc3)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3[C@]12O	2356418263	CZKNUJCMYUBLGQ-XZWHSSHBSA-N	570.462	3.402	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)NC1=O	2356504511	UVPLWQIDJSLMEL-PCDHBINSSA-N	864.101	3.378	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1	2356515037	XCHARIIIZLLEBL-LTIXBIIKSA-N	664.833	3.093	0	1	KGAF	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356575915	HXFLRJSPDBQFLJ-AZGAKELHSA-N	603.672	3.175	0	1	KGAF	
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)C4=CC[C@H]3[C@]2(C)C[C@H]3OC(=O)C[C@@H](C)[C@H]3[C@@]12C	2356638855	UCWLUQHYUODTCX-CKVXWNLTSA-N	588.738	3.273	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356756474	IWLKKMZNFBKYCF-MGJDOWFJSA-N	809.003	3.110	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCSC)NC(=O)[C@H](CCc2ccccc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C(C)C)NC1=O)C(=O)O	2356832192	HZXYJCCVMAKAEX-AERKPGNRSA-N	852.112	3.410	0	1	KGAF	
CN(C)CCNC(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356843952	NRADUZCEAWOTPI-REUGTDEESA-N	508.729	3.001	0	1	KGAF	
CC(C)[C@@H](C=C[C@H](COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)CO	2356845318	ODNAEMXHPXKRRS-SRHNZPDBSA-N	624.815	3.031	0	1	KGAF	
CN[C@@H](CCO)[C@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3C=CN=C3[C@@H]2c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356846340	ONAAARMBYSQBCJ-OEYIVDNRSA-N	797.814	3.032	0	1	KGAF	
CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	777821	QDLIPCSXWAJIIK-FTJBHMTQSA-N	561.683	3.131	0	1	KGAF	
COC(=O)[C@@H]1C[C@@]2(C3C=CN(C(=O)C(F)(F)F)C=C3)c3ccccc3N(C(=O)C(F)(F)F)[C@H]2N1C(=O)OC	5537470	FDNFNTGYACOUTP-HZUJVAHNSA-N	547.408	3.221	0	1	KGAF	
CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5ccc[n+](C)c5)oc4=O)O[C@]3(C)[C@@H](OC(C)=O)C[C@@H]21	14299899	DMGHSMMQEUIYAK-MQGVRPCUSA-N	598.669	3.185	0	1	KGAF	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C	26490604	HTMCNTJWNAFWCP-AURPNGQFSA-N	710.917	3.397	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2cc3ccccc3oc2=O)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	27092892	WVOSVUDMDYDQMC-JMGLEEQKSA-N	694.829	3.219	0	1	KGAF	
CC(C)(C)NC(=O)[C@H]1N(C[C@H](O)CNC(=O)[C@@H]2N[C@@H]([C@@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C	27205154	FPOGADOXSWEXEE-DHJRDDOVSA-N	741.037	3.164	0	1	KGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nccs1	27547868	SZXWJNUPSXMCBV-FWEHEUNISA-N	633.771	3.405	0	1	KGAF	
O=C(O)C[C@@H](NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1	28378354	BSTGKAROMCRBDW-RUZDIDTESA-N	515.614	3.491	0	1	KGAF	
CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	28714178	IUVVXDHDGANSAZ-UHFFFAOYSA-N	535.091	3.392	0	1	KGAF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O	49771815	DJXCSFITSMYHGG-CTMYTVLESA-N	696.875	3.312	0	1	KGAF	
CC(C)CN[C@H](Cc1ccccc1)C(=O)N[C@H](C[C@@H]1C=NC=N1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	49816805	FCZORALTFUWLST-ISYGQMQOSA-N	583.818	3.423	0	1	KGAF	
Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(N)=O)cc(C)c1O	49942341	DAHITVLHYSLLFU-ZFOKTMFVSA-N	688.829	3.445	0	1	KGAF	in-vivo
CSCCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	82218814	RLFFYAYCMUBKNV-LOSJGSFVSA-N	527.687	3.401	0	1	KGAF	
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)[C@H](C)CC	85594584	UPHOMQADKXDOFD-HVSJRZTNSA-N	548.633	3.480	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)C)C(=O)N[C@H](Cc1ccccc1)C(N)=O	95616147	MRSMUOFUWSAJTO-YUWQQLITSA-N	845.055	3.133	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(CC2CCCC2)CC1	95666379	IEIOXXWSXPCCIS-HSZRJFAPSA-N	527.691	3.172	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95701284	CZHSEBKISOBDGL-MPCDZSKCSA-N	552.690	3.482	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@H](C)CO)C2=O	95833219	VLURIVICUIVDNA-IECBHUPTSA-N	526.634	3.267	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95833546	FKANFRXLPYFSCC-ISCCLHIJSA-N	617.746	3.037	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc4c(c2)OCO4)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95834199	JBQLQJBKRILBSN-SRLOGKKOSA-N	563.655	3.062	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95847628	DTEXLAAZNSIQKQ-SORZYCEUSA-N	600.694	3.173	0	1	KGAF	
CCCC[C@H](NC(=O)[C@@H](C)c1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@H](C)CC	96300220	SZRVFZFCXLPGFM-JCICRYHXSA-N	735.883	3.384	0	1	KGAF	
Oc1ccc([C@H]2Oc3c(c(O)cc4c3[C@@H]3c5c(O)cc(O)cc5O[C@@](c5ccc(O)cc5)(O4)[C@H]3O)C[C@@H]2O)cc1	100822313	LQRHGTVFFPMWCG-FTCKXXNESA-N	544.512	3.382	0	1	KGAF	endogenous,in-man
CC1=C(CC(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1	103225378	MAMQDPQIBHYCKK-AYUFSNECSA-N	609.541	3.435	0	1	KGAF	
CC(C)S(=O)(=O)N1CCC[C@@](Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccn3)CC2)C1	103261529	XDRHRBWTVBGKDX-DEOSSOPVSA-N	540.608	3.401	0	1	KGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1	104369605	UPUUOTMPZMTXTB-RRPNLBNLSA-N	550.700	3.412	0	1	KGAF	
COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC	104480839	WXCLWEYTFOQSBE-SXOMAYOGSA-N	575.662	3.475	0	1	KGAF	
COc1cccc(CC(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@H]3CCCO3)C2)c1	105229061	RFKNNBAUEMXSLV-HSZRJFAPSA-N	555.635	3.235	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cc(C(=O)O)cc(Cl)c2F)c2ccccc21	148159291	HYQOWGRLNTWQNX-ACJLOTCBSA-N	519.892	3.320	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349283	ZZWUQYGFPYGYRB-YZMPEBAGSA-N	798.933	3.248	0	1	KGAF	
Nc1nc(O)c2ncn([C@@H]3C=C[C@@H](OC[P@](=O)(O)O[P@](=O)(O)C(Br)(Br)[P@](=O)(O)O[P@](=O)(O)CO[C@H]4C=C[C@@H](n5cnc6c(O)nc(N)nc65)C4)C3)c2n1	169301980	XSBMBLMLBMCCAC-SYQHCUMBSA-N	952.237	3.105	0	1	KGAF	
CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	169302788	UTTLXGDLSXWDJI-MHIJFNAESA-N	729.949	3.282	0	1	KGAF	
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CC(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(C)=O)c([C@@H]4O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c3o2)cc1	238746748	LOJIVXZPUZDTEA-HVZSDBRQSA-N	626.567	3.271	0	1	KGAF	
CC(C)C[C@H](C[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@H](O)N[C@H](Cc1ccccc1)C(=O)O	253714137	YPGYLYVEQCBUTM-ZLNRFVROSA-N	506.536	3.407	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O[C@@H]3OC[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@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	255209755	FQQHBSIHBIECLU-YBFRBIMVSA-N	764.950	3.048	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2C[C@H]3CC[C@H]4[C@H](CC[C@]5(C)C(C6=CC(=O)OC6)=CC[C@]45O)[C@@]3(C)C[C@H]2O)O[C@H](C)[C@H]1O	255219520	IHMOHRFETWTCGG-HVNOBADISA-N	532.674	3.030	0	1	KGAF	
CC1=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@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)O)[C@@](C)(COS(=O)(=O)O)[C@@H]5CC[C@]43C)[C@]2(C)[C@H]1C	255220423	IWZJPFZOVVDDHT-FWZQYZFYSA-N	809.006	3.365	0	1	KGAF	
CC1(C)[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12	257383888	BCNKILSUUHWRTG-XGUGNNNKSA-N	808.959	3.067	0	1	KGAF	endogenous,in-man
CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)C=CC(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	299806222	YAWDIXVIMRZNCX-SCFBUYSISA-N	752.851	3.483	0	1	KGAF	
CNC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1	473120678	PANKKSHDMMARJO-XMMPIXPASA-N	500.521	3.493	0	1	KGAF	
COc1cc(Cl)ccc1NC(=O)COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587287647	ZHZWPOQNSNZHTN-DZZZIPSPSA-N	766.152	3.325	0	1	KGAF	
C[C@@]1(CCc2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290220	UJTGOVZBWCMPOW-YQEJNGIQSA-N	632.584	3.306	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccc(F)cc4F)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290582	KYZQWOXVWQZOEW-RHDLFITASA-N	624.545	3.175	0	1	KGAF	
CN(C)/C=C/[C@]1(c2ccc3ccccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294487	MICCPKKLYZLBQW-XPEWGGOJSA-N	641.673	3.020	0	1	KGAF	
CC(C)(C)OC(=O)n1ccc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc21	587297816	GPWKIPQRYBZLGC-NSBDNBHFSA-N	661.660	3.375	0	1	KGAF	
COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c3c(O)cc(O)cc3O2)cc1O	587355042	CFJPHSCUFTZRLC-HKXJGCFZSA-N	706.628	3.222	0	1	KGAF	
COc1cccc(C(=O)C[C@@]2(C(F)F)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1	961954829	VGOSOCLJFGFCRD-LNFMTQTQSA-N	579.600	3.120	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCC([C@]3(C4C(=O)CCCC4=O)NC[C@H]4CC(=O)N(C)c5cccc3c54)CC2)cc1	963015280	ANWMBTPSNOBINS-KEEVHDRGSA-N	549.693	3.283	0	1	KGAF	
Cc1ccc(S(=O)(=O)n2cccc2[C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1	963669932	WLUYFGMCFLVVKN-NSVAZKTRSA-N	559.644	3.155	0	1	KGAF	
COc1cc(O)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@@H](C)O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1OC	1911577880	GOOKIJKQRPJROE-FMNCTDSISA-N	626.650	3.202	0	1	KGAF	
CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](O)(CCO)[C@H](C[C@@H](O)C=CC=CC1CCCCC1)OP(=O)(O)O	2356354973	BPMJUPANKBKMGA-TZCXNXGPSA-N	514.552	3.086	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O)[C@@H]1[C@H](C(=O)O)C=C[C@H]1c1cc[nH]c(=N)c1	2356413413	BHUAIYNWEDYERH-ZXIUGNARSA-N	736.863	3.462	0	1	KGAF	
CC[C@H](C)CC(=O)O[C@@H]1[C@@H](O)O[C@H](COC(C)=O)[C@H](OC(=O)C[C@H](C)CC)[C@H]1OC(=O)C[C@@H](C)CC	2356519411	ADEGLCXNAWGCKW-VVAPRZGESA-N	516.628	3.311	0	1	KGAF	
CO[C@]1(CC[C@H](C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2[C@@H]1C	2356592525	BDENGJXHUIIQRH-RNSDSEQXSA-N	608.813	3.435	0	1	KGAF	
CC(C)CCC(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H]1CCC(C)C	2356597872	WYUGOGXYPNANHL-FRVZOLHNSA-N	548.633	3.336	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356668431	POEQHGHIJHCNFK-QJKSSRRJSA-N	661.844	3.379	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@](C)([C@@H]4CC[C@]5(C)C(=C4[C@H](OC(=O)C(C)C)[C@]13O)[C@H](O)C(=O)O[C@@H]5c1ccoc1)[C@@H]2CC(=O)OC	2356748847	XMZGJPBRNKWASO-WAAPLMTHSA-N	670.752	3.482	0	1	KGAF	
CC(=O)O[C@@H](C[C@@H](CCc1cc(OCCO)c(O)cc1C1=CCNC(N)=C1)OC(C)=O)[C@H]1CCCCC[C@H](CO)C1	2356824641	GWUAZEQDBPVDFB-OLAVNICZSA-N	574.715	3.315	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	64587540	FRMOMYIPMMJEFV-XLNZFTOWSA-N	623.775	3.098	0	3	KGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC	4056028	ZCPDWUHRHRFREW-WEYGHZABSA-N	501.967	3.195	0	1	KGAF	
O=C(Oc1ccccc1)[C@H]1C[C@@]2(CO)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@@H]1c1ccco1	13493848	FWCXYHVYHGSMPI-RSRUXJMGSA-N	502.567	3.371	0	1	KGAF	
O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4cc[nH]c43)CS[C@H]12	26670778	LYYPQVMMLWYHDD-XMSQKQJNSA-O	550.469	3.293	0	1	KGAF	
CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(-n4ccc5c(C(=O)O)cccc54)cc3)CC2)ccc1O	26749735	ANBDOUDERJFOEE-LJAQVGFWSA-N	642.756	3.130	0	1	KGAF	
COc1cccc(C(=N)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN5CCOCC5)n(C)c4)n(C)c3)n(C)c2)c1	28864287	BIPQXNUCVRKSNI-UHFFFAOYSA-N	643.749	3.105	0	1	KGAF	
Cc1cn(C[C@@H](CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1N1CCC(Nc2nc3ccccc3[nH]2)CC1	29413476	YTROSQIPEKDADK-JOCHJYFZSA-N	559.627	3.279	0	1	KGAF	
C[C@H](O)Cn1nnc(-c2ccccc2-c2ccc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)cc2)n1	29480379	FKUSCKCBPYOJGG-KDYSTLNUSA-N	567.694	3.480	0	1	KGAF	
O=C(NCCO)C1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)no2)CC1	34891562	LWGLRJNLSYGTFW-UHFFFAOYSA-N	502.015	3.092	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H]1NC(=O)[C@H]2C3CCC(CC3)N2C1=O	49637742	UVQRCXCXWPXVHU-IKJVIJJUSA-N	688.829	3.239	0	1	KGAF	
C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1	49807536	RSWCRIZKTCXEMI-LZTOINPKSA-N	662.784	3.445	0	1	KGAF	
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c(C)c2C)C2CC2)cc(OCCOC)c1	72175252	QSXJAPNLGQJDOZ-PXJZQJOASA-N	539.717	3.491	0	1	KGAF	
CCCCOCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(Nc2ccccc2)n1	82084189	GPQNBOBDGFECPH-IBGZPJMESA-N	507.682	3.135	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cc(OC)ccc2OC)C1	82199287	BVEWNDLBXNATQI-RCZSKKKRSA-N	519.639	3.229	0	1	KGAF	
C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O)c1ccccc1	82236481	BTNRRQJJDVGKDC-KDYSTLNUSA-N	514.626	3.245	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O	95689217	SKGDHEHUMDACHN-NXMSCROESA-N	515.582	3.057	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1	95860964	CRZXXDMUCPCWOP-ZRLASMASSA-N	583.693	3.331	0	1	KGAF	
CC(C)[C@H](NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O	118533577	NGJXJZNWJPPFMG-QFIPXVFZSA-N	521.039	3.032	0	1	KGAF	
NC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3F)C[C@H]3C[C@H]32)c2cnc(C3CC3)cc12	143885465	LQLSYNSMOXQECR-JLZZUVOBSA-N	546.481	3.073	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@@H]([C@@H]1OC(=O)CCCCC)[C@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@@H]2OC(=O)[C@@]1(C)O	169302867	LXWLOFYIORKNSA-NESIQNQASA-N	622.708	3.148	0	1	KGAF	
CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O	169355770	RNGBIRVCMGFLJR-AOTRTJOISA-N	542.673	3.246	0	1	KGAF	
CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)O[C@H](C(C)C)C(=O)N1C	199131189	MOHJMEJNJVKXED-JYMVZIKVSA-N	703.874	3.445	0	1	KGAF	
CC[C@H](O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C(F)(F)F	204935185	OEALQQJYLLGJFL-HKUYNNGSSA-N	527.569	3.402	0	1	KGAF	
CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	238779687	MIZMDSVSLSIMSC-UIQLYKSZSA-N	639.831	3.152	0	1	KGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5c(S)nc(S)nc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587176449	KOMGVVXQUGZBCV-DTORHVGOSA-N	530.630	3.294	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCC[C@@H]2c2ccccc2Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286447	QRKPPQTZVWTZAO-KZZSUIJTSA-N	611.043	3.256	0	1	KGAF	
CC(C)(C)[C@]1(c2ccc3c(c2)CCC3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310476	IARWYOGJAJHEAB-YRLAVLCWSA-N	618.679	3.326	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](C(c2ccccc2)c2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587311481	SZWSSTPDUOSEAU-SEECOPSQSA-N	612.631	3.097	0	1	KGAF	
COc1ccc2oc(C3CC3)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2c1	587316974	SBXUVEADXOJILI-YGOMHRFPSA-N	632.618	3.269	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]4Oc5ccccc5C(=O)[C@@H]4C(=O)c4ccco4)[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](O)[C@H](O)[C@H]1O	587617744	QTTVKSVRKAPWPV-SIPIFEEMSA-N	762.849	3.287	0	1	KGAF	
N#CN1CC[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C1	621431435	HGHPKGHEOTZEQP-RPWUZVMVSA-N	507.591	3.050	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1ccccc1)c1ccc(CN2CCN(C)CC2)cc1	961776951	ANJVFHGKKIFVQV-YFTHYISFSA-N	645.804	3.418	0	1	KGAF	
COc1ccc(OC)c([C@]2(c3cccc(OC)n3)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1	961780096	DFWIQQAXSXTEGH-RLSUVSHZSA-N	624.694	3.091	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1ncc(C(C)(C)C)s1	961954876	VSDWVAYNWOERDG-FIXSFTCYSA-N	520.655	3.222	0	1	KGAF	
COC(=O)[C@@H]1C[C@@]2(CN1S(=O)(=O)c1cccs1)c1c(ccc(OC)c1OC)CCN2C(=O)C(=O)c1c[nH]c2ccccc12	963779314	VLBQEAMUBCDCAU-SMSORMJASA-N	623.709	3.346	0	1	KGAF	
C/C(=C/C=C\C=C\[C@H](C)C(=O)O)NC(=O)C[C@H](O)/C(C)=C\C=C\C=C(C)\C=C\C=C/CCCNC(=O)[C@@H](CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857534833	BQBUUZRTJGMUFE-BLLXXVIASA-N	744.923	3.279	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@@H]3OC(=O)c1ccccc1	2356489097	JLOITWJNBYVRLW-VQGBGSGCSA-N	710.729	3.114	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCn3cccn3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2	2356500915	GPJIZSHIGMZKPJ-LXFBAYGMSA-N	577.682	3.312	0	1	KGAF	
COc1ccc(C=CC(=O)OC[C@H]2O[C@@H](O[C@H](CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	2356516671	FRZOQPPWSKEZAA-ZUSIQZSLSA-N	666.720	3.089	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	66128678	NEJFTABTHXHYFG-XLNZFTOWSA-N	593.749	3.090	0	3	KGAF	
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COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)c(O)c3)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1OC=O	140787542	XPXOKOTZMIKMIQ-IDAMAFBJSA-N	536.533	3.022	0	1	KGAF	
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C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@]23F)N1	587720126	RVZUBPMWRDDOSB-COHLSOGNSA-N	608.520	3.383	0	1	KGAF	
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CN(C)C(=O)c1ccc2c(c1)[C@@H](c1cc(I)c(O)c(Br)n1)NCC2	962929711	WEJDDLPTPAKKRI-AWEZNQCLSA-N	502.150	3.091	0	1	KGAF	
CCOC(=O)C1=CNn2cccc2[C@@]12c1ccccc1C[C@@H](C(=O)O)N2C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962974977	UJPSPUAMDGYWEU-DCXMWEEBSA-N	592.004	3.348	0	1	KGAF	
Nc1ccccc1NC(=O)c1ccc(CNC(=O)CN2C(=O)C3(OCCO3)c3cc(Cl)ccc32)cc1	1772622072	KJBILSIQSCHOEI-UHFFFAOYSA-N	506.946	3.037	0	1	KGAF	
CC(C)C[C@H](O)[C@@]1(O)[C@H](OCCc2ccccc2)[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@@H](COC(=O)CC(=O)O)[C@H]1O	2356297250	QQEOPSGSPDSSIV-SEUBJDIPSA-N	692.714	3.414	0	1	KGAF	
COc1cc2c(cc1OC)C(C[C@@H]1CN(S(=O)(=O)c3ccc(F)cc3)CC[C@H]1CC(=O)O)=NCC2	2356298938	LEMZTYZMAWUEPM-FUHWJXTLSA-N	504.580	3.380	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)[C@@]3(OC2(C)C)[C@](C)(O)C[C@H](O)[C@H](OC(C)=O)[C@]3(C)[C@H]1OC(=O)c1ccccc1	2356501728	LMIPYGWHPWHYTN-ICLTYUPKSA-N	610.656	3.000	0	1	KGAF	
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)CC[C@]2(C(=O)O)C[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356535076	NZQYKLUUXPXSEM-ADAZLIIBSA-N	650.850	3.001	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(C)=O)[C@@]3(C)[C@@]4(O)CC[C@]3(O)C(C)=O)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1	2356571193	KYHVIMFXQJIBSR-KMBLHNPVSA-N	855.028	3.007	0	1	KGAF	
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)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]3CC[C@@]12C	2356620517	VRIIDCOLNSFSHH-XUTPBDHISA-N	638.883	3.296	0	1	KGAF	
CO[C@@H]1C[C@H](C)[C@]2(O)O[C@@H]1[C@H](OC)C[C@H](C)CC(C)=C[C@H](C)C(=O)C[C@H](O)[C@H](C)[C@H](C(C)=C[C@@H]1CC[C@H](O)[C@H](O)C1)OC(=O)[C@@H]1CCCCN1C(=O)C2=O	2356621474	CEQHDGFPJKYCDO-CPVDLOFASA-N	763.966	3.429	0	1	KGAF	
C[C@H](C[C@@H]1NC(=O)[C@@H]2C[C@]3([C@]45C[C@@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C1=O)C(F)(F)F	2356663611	OKYNNBXIOLOLKU-GCUPXGJPSA-N	684.719	3.395	0	1	KGAF	
COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN=c3c(=O)ccc3=O)cc1Br)[C@@H]2O	2356669559	HAHYHNAVHHOLKJ-AZGAKELHSA-N	825.099	3.189	0	1	KGAF	
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C	2356794728	ICNZKSPVMAZBDY-DDAHHZIASA-N	771.042	3.258	0	1	KGAF	
CN(CCCOC(=O)c1cc2ccccc2o1)[C@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1	96020464	KFRFDNJBWQJPPE-QFIPXVFZSA-N	558.060	3.419	0	3	KGAF	
COC(=O)C1=C(C)N(Cc2ccccc2)c2c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c(=O)n2[C@H]1c1ccccc1	8018212	XZCVIZAREPDSTA-DEOSSOPVSA-N	560.559	3.265	0	1	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@H]2CCC(=O)N2)C(C)C)C(C)C)ccc1OC	14967717	BXRXSNOPXSYVNH-UUNMLIRYSA-N	549.753	3.061	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1[P@](=O)(OC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)NCC(C)C	25999501	CQUPDLMNSMWCST-OFKTYSTGSA-N	694.811	3.047	0	1	KGAF	
O=C(Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1)NC1CCCCC1	26749807	IEPISVCAMUYFSM-VWLOTQADSA-N	560.717	3.277	0	1	KGAF	
CO[C@]12CCCC[C@@]1(OC)O[C@@H]1[C@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@H](OCc3ccccc3)[C@H]1O2	27637085	QEHUKKQTQIYBMJ-OYZXCHQLSA-N	524.607	3.114	0	1	KGAF	
O=C(Nc1ccc(Br)cc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1	28711601	CGVYKEZSVVMKOG-RUZDIDTESA-N	600.558	3.449	0	1	KGAF	
CCCCS(=O)(=O)C[C@@H](NC(=O)c1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1	28817357	KKYXFRKWFWFPDF-FRXPANAUSA-N	630.758	3.114	0	1	KGAF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(C[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)O)CCCCC1	29465985	FQVQDEYRKOZWHR-OFVILXPXSA-N	563.651	3.196	0	1	KGAF	
COc1ccc(/C=C/C(=O)O[C@H]2C[C@]34CCN(C)[C@@]35C[C@H](O[C@]5(OC)[C@H]2OC)c2ccc(OC)c(O)c24)cc1O	49803144	CDTWAPXUQYEAIP-YYRBTORNSA-N	553.608	3.289	0	1	KGAF	in-vivo
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95700505	PCSGEWQZRDBLKC-ASHZAFPQSA-N	598.697	3.130	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2c(C)noc2C)O3)cc1	95754424	QXUGLWBTGLQESK-RYTUXRKISA-N	629.736	3.414	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1	95809853	FJCMZQMNRAVQQH-BVXAZASISA-N	675.812	3.408	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)Cc1ccncc1	95822679	VMVOJYJJAFARNC-RLSLOFABSA-N	558.726	3.225	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95835018	XCPQPKOGNKSDIP-JDRJUVJTSA-N	519.646	3.333	0	1	KGAF	
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](N2CCOCC2)CC1	102926947	WBJUSOOZBVTJQV-CALCHBBNSA-N	500.596	3.455	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc(F)ccc4C)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105114250	JYFJNZJPMYVULK-NRFANRHFSA-N	536.608	3.138	0	1	KGAF	
CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O	150572513	BERNHFOYDVXQGI-VOWOZVHMSA-N	853.974	3.309	0	1	KGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCOCCN(C)C)cs1	163589502	VENPCBFTCKKLQQ-VWLOTQADSA-N	672.830	3.246	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	164254646	ITPHVASQGPHCTG-JSOSNVBQSA-N	687.794	3.233	0	1	KGAF	
CCCN1CC[C@H](NCc2ccc(SC)cc2)[C@@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1	169291079	DTVGIALKWCQVQS-GOTSBHOMSA-N	537.652	3.498	0	1	KGAF	
COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1cccc(OC)c1	169355496	BHIKQNGJWZISKN-PMOQBDJRSA-N	501.532	3.472	0	1	KGAF	
CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)N=C(C)[C@@H](C(N)=O)[C@@H]2c2ccc3c(c2)OCO3)CC1	169715777	ZCLZZPFBBQBBFO-PXJZQJOASA-N	588.705	3.452	0	1	KGAF	
O=C(CCNC(=S)c1ccc(O)cc1)NCCC(=S)NCCCNC(=S)CCNC(=S)CCNC(=S)c1ccc(O)cc1	238737661	NWTAOCGSGJDISL-UHFFFAOYSA-N	678.997	3.146	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(OC)c(c2)/C=C\NC1=O	238737823	YTPWZBXRZAQHQB-LGDSTGCLSA-N	661.844	3.379	0	1	KGAF	
CC(=O)OC[C@@H](C[C@@H](O)C=C(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4[C@@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@@]12C	255265104	SMIXWDJGSDWLEP-ZQOVHGAMSA-N	734.924	3.395	0	1	KGAF	
CC(=O)O[C@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)[C@H]1OC(=O)c1ccccc1)[C@H]3OC(C)=O	299835610	WXQNUHPUEHYUDH-WHTYUZIRSA-N	574.623	3.162	0	1	KGAF	
Cc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Cl	587045084	DLXQZESTJMCGFF-QYDYLWNGSA-N	700.299	3.009	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(Br)cnn2Cc2ccc(Cl)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587281332	DLQSMOSNDCXQQZ-SGKPZXNSSA-N	715.937	3.298	0	1	KGAF	
COC(=O)C1(c2ccc(Br)cc2)CCC2(CC1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587283117	SNJWEVKRVQQFOZ-LYELIJLUSA-N	727.557	3.082	0	1	KGAF	
O=C1CCc2cc([C@]3(c4c(F)cccc4F)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc2N1	587288238	BLGDCUZXFPYGFG-MZPXYSNTSA-N	703.647	3.003	0	1	KGAF	
Nc1sc2c(c1[C@@]1(c3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCC2	587294933	QXXCWPWHUMKHAH-PZDMAZACSA-N	677.703	3.111	0	1	KGAF	
C[C@@]1(c2ccc(-c3ccccc3)o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317014	STHQDNUCUDPKFF-GYEITWLLSA-N	602.592	3.071	0	1	KGAF	
COc1cc(OC)cc([C@]2(c3ccc(C)cn3)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)c1	961790387	VEGWLUMXYXOJQU-HGSAKIFSSA-N	608.695	3.391	0	1	KGAF	
CC[C@@]1(c2ccc(C3OCCO3)s2)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961946023	ASVQBSMRMUGBMK-JYUFKMNQSA-N	563.676	3.139	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1ccc(OC(C)C)cc1)c1ncco1	961957137	ZECIDCQNQWQEJQ-XNMCCTNNSA-N	582.657	3.445	0	1	KGAF	
COC(=O)C[C@H](C(=O)OC)[C@]1(c2cn(-c3ccc(Cl)c(Cl)c3)nn2)NCCc2ccc(C(=O)N(C)C)cc21	962935130	YLHJKKGFHPIQIC-NIYFSFCBSA-N	560.438	3.018	0	1	KGAF	
Cc1c([C@@H](O)CN2[C@H]3COC[C@H]2CC(C[C@@H](O)c2ccc4c(c2)C[C@H](C)OC4=O)C3)ccc2c1COC2=O	1772621779	XCLAPDYAPNGHIZ-MWYKKHJOSA-N	521.610	3.403	0	1	KGAF	
CCc1nn2ccc(Cl)cc2c1C(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1	1772658135	VATRPNVLLMQXDO-KRWDZBQOSA-N	501.946	3.281	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc6ccccc6)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O	1857620836	PTPYMLNAJKPSGY-IQXPGNSMSA-N	994.212	3.098	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1	2356285821	QOOMNXCRAXXTJZ-WCGGDTCBSA-N	678.816	3.186	0	1	KGAF	
CC(C)CCO[C@@H]1[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@]1(O)[C@H](O)CC(C)C	2356293605	OJQABNNCVWXXLT-BTCRLFKTSA-N	658.697	3.218	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)[C@H]1CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)[C@](CO)(C(=O)O)[C@@H]4CC[C@]3(C)[C@]1(C)C[C@H]2O	2356329119	UDOSUOYRHOMPBH-FHBQXOSWSA-N	536.706	3.292	0	1	KGAF	
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]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12CO	2356420066	NENXDBUIEMAXCI-HEUJAAMTSA-N	638.883	3.297	0	1	KGAF	
COc1c(C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@@H](OC(=N)O)[C@@H](C=CC=C(C)C(=O)O)OC)c(O)c(NC(=O)CO)c2c1NC(=O)CS2	2356565617	FIUKMJFMFLNANA-OSSLUHNSSA-N	709.815	3.383	0	1	KGAF	
COc1cc(C=C(C[C@@H]2c3cc(CCO)ccc3CC[C@@H]2CO)C(=O)O[C@@H]2[C@H](OC(=O)CC[C@@H]3[C@H]4C=C[C@@H](C[C@@H]4C)[C@@H]3CCO)[C@H](O)[C@H]3O[C@@]2(O)C=C[C@@H]3NC[C@@H](C)O)ccc1O	2356765451	SFRSIPHEXCQPDT-CNOZGCKBSA-N	876.053	3.465	0	1	KGAF	
C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1	13478790	BAMUIOBFYYNSKF-YFIGPEQCSA-N	522.989	3.439	0	3	KGAF	
CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]3C3CC3)N(Cc3ccco3)C2=O)CC1	203459819	RCZLQNSXJVRYJJ-XGQLODEDSA-N	571.671	3.196	0	3	KGAF	
O=C(CN1CCN(Cc2ccccc2)CC1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	22930143	ZQWJDHAPOGBGDT-SSEXGKCCSA-N	523.681	3.372	0	1	KGAF	
CC(C)n1cc(NC(=O)c2cc(NC=O)cn2C)cc1C(=O)Nc1cc(C(=O)NCCCN2CCCC2)n(C)c1	26270580	QBQNCTAKWXFKLN-UHFFFAOYSA-N	550.664	3.035	0	1	KGAF	
Cc1ncnc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@@H]21	27189322	DXSHIXBOMXEFAT-FYWYKNSOSA-N	604.704	3.050	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@H](CCC(=O)O)Cc2ccccc2)cs1)C(C)C	29043145	VTQTWCHAIOPJDS-CPOSSFAPSA-N	627.808	3.346	0	1	KGAF	
COc1cc(OC)cc([C@@H](CNc2nc(Nc3ccccc3)nc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ccccc2)c1	36272605	BPNMKPHMQGZYIM-NXIDHXIMSA-N	598.660	3.443	0	1	KGAF	
COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@]4([C@@H](C)O)[C@@H](OC(C)=O)[C@@H](O)[C@@H]3[C@@]1(C)CC[C@@]1(C)CC=C(C)C[C@]12O	42807457	MAASNULAYUTHCM-STODXTIPSA-N	574.711	3.242	0	1	KGAF	biogenic
CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)N[C@H](CN5CCOCC5)c5ccccc5)sc34)cc2)CC1	64540285	APULUFKDCXQRIE-RUZDIDTESA-N	573.723	3.432	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198142	PMVRBOZFQZJHLS-WKAQUBQDSA-N	537.657	3.424	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82236950	HYZIOABJRWKMOJ-CDNPAEQRSA-N	535.110	3.029	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCCCCCNC(=O)[C@@H](N)Cc1ccccc1	84611192	VWEMLWZEBKVSHE-XFCANUNOSA-N	613.803	3.195	0	1	KGAF	in-vivo
COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CC[C@H](N1CCN(C)CC1)CC2	84725074	UJPMZVCEBZADAD-WJTOECGUSA-N	552.123	3.465	0	1	KGAF	
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](NC(=O)OC(C)(C)C)[C@H](O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	95542238	JDLLUOFFUJQDGY-FCLKLXQTSA-N	807.890	3.260	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)Cc1ccccc1)[C@@H](C)O	95615618	YNVBHBWZNZJACV-ZRIHJDJJSA-N	835.037	3.304	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)CC2CC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	95753606	DRBRVKGUSIXHOZ-YRKFHGTDSA-N	539.739	3.195	0	1	KGAF	
COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(-c4cccc(F)c4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1	95818587	HDOQEDVOOCZJHW-ANSQWYIGSA-N	557.644	3.437	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)Cc1ccccc1	95859450	DVROWRXPELZBKK-XXAUWVGASA-N	510.679	3.319	0	1	KGAF	
COc1cc(CN2CC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc(OC)c1	95867694	WRIHVNPRMJNQFY-HHHXNRCGSA-N	609.749	3.209	0	1	KGAF	
COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@@H]32)cc1	95887090	VCZWBEHYTKZVKP-BYYBNQSPSA-N	573.495	3.007	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1	95901422	WERZBRNJFLNQTM-KMQHBQLASA-N	530.577	3.411	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NC4CCCCC4)O[C@H](CO)[C@H]2O3)c1	95902138	MPXYHEQTTLDTMZ-NOGZMFEUSA-N	530.643	3.329	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1	104369613	UPUUOTMPZMTXTB-SXOMAYOGSA-N	550.700	3.412	0	1	KGAF	
COc1cc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)NCc2ccccc2Cl)cc(OC)c1OC	105171852	UMAHFBRWPGKAQG-KRWDZBQOSA-N	540.020	3.455	0	1	KGAF	
O=C(O)c1ccc(NC(=O)[C@H]2c3cccc(C(=O)O)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1	148165207	RMZDAGHOCQMLFF-OFFQSKLJSA-N	572.965	3.490	0	1	KGAF	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2N(C)S(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC	169225080	MWRWLHRYTHBVST-LOSJGSFVSA-N	547.718	3.011	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C\[C@H]2C)cc1	169300275	GKKIPFMPCBTSQL-SQQRMRAOSA-N	689.853	3.067	0	1	KGAF	
CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c1OC(C)=O	169339158	YJESXMZSSZSLSB-HLSLCHRCSA-N	876.894	3.255	0	1	KGAF	
Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4nccn4C)COC3)c(F)c2)no1	169710386	KUCUOSJPMAZFBW-GFCCVEGCSA-N	557.945	3.148	0	1	KGAF	
O=C(c1ccc(OC(F)(F)F)cc1)C1CCN(CC(=O)N(Cc2nc(=O)c3c([nH]2)CCOC3)CC2CC2)CC1	208774793	OUQKWLCWNMVJML-UHFFFAOYSA-N	548.562	3.075	0	1	KGAF	
COC(=O)/C=C/[C@]12COC(C)(C)[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)[C@H]2CC[C@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	255205866	DJFLHRMMRIDIKR-YCMZOFLWSA-N	586.634	3.455	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	299885455	VNXRVSSLADSTRE-NXKWUFEUSA-N	553.700	3.445	0	1	KGAF	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(S(=O)(=O)N(C)C)c4[nH]2)cn3C2CC2)CC1	587172287	FGPMNLWUYBSGTJ-UHFFFAOYSA-N	538.649	3.411	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCC[C@@H]2c2ccc(Cl)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283837	CIBOFMWHQYAWNF-HJHVOHSGSA-N	611.043	3.256	0	1	KGAF	
COC(=O)c1cc(F)cc(-c2cccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587295511	VTRNJWXSRSTSLS-VWDUUNGPSA-N	688.657	3.404	0	1	KGAF	
C[C@@H]1N(C(c2ccccc2)c2ccccc2)C[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587302962	YBKWXFDSEUISLL-QICBRQDGSA-N	667.711	3.128	0	1	KGAF	
COc1cccc(COc2ccccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587307541	OAVAZIMHMGXXLG-NVGCTPTOSA-N	658.656	3.225	0	1	KGAF	
CCN(CC)c1ccc(-c2nn(C(=O)CCCCN3C(=O)CN(C)C3=O)c(=O)c3ccccc23)c(O)c1	587667140	HSQYXNLVRWDGEN-UHFFFAOYSA-N	505.575	3.320	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1sccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1	587843238	HKCYHOQPPXYKDR-DNKSNICWSA-N	551.463	3.464	0	1	KGAF	
O=c1nc(O)c(F)cn1[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(NCc2ccccc2)OCc2ccccc2F)O1	653875503	BHLVQDNDIBSPCF-LDNGWJHISA-N	523.429	3.007	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12CC(=O)N(c1cccc(Cl)c1)N=C2C(=O)O	963141865	LCBMPRVVEMXQQP-RCDICMHDSA-N	520.951	3.116	0	1	KGAF	
O=C(NCCNCCO)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1	1772636193	YQKVNURZKZZOFN-UHFFFAOYSA-N	522.968	3.291	0	1	KGAF	
COc1ccc(-n2nc(-n3cnnc3CN3CCOCC3)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	1772643170	FAFZXVLULLALEI-UHFFFAOYSA-N	582.665	3.014	0	1	KGAF	
O=C(O)CNC1CCN(CCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772644883	HDCBZGYIWVZSBS-UHFFFAOYSA-N	589.003	3.239	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(Cl)c1Cl	1772654863	BQAOYJBSZXSZSV-YJBOKZPZSA-N	525.414	3.144	0	1	KGAF	
NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1cccc(C(=O)N2CCOCC2)c1	1857573081	UCLDKIULKLDSCX-UHFFFAOYSA-N	530.002	3.433	0	1	KGAF	
CCSC(SCC)[C@H](Cc1cnc[nH]1)NC[C@@H]1[C@@H](NC(=O)CNC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(Br)cc1	1857587203	FTWWXMYPJBVQBH-KPFDBOBYSA-N	794.883	3.323	0	1	KGAF	
Cc1c(C(=O)N2CCN(c3ncc(-c4cccc(C(F)(F)F)c4)o3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857617417	UTLCRGRVFCZJSP-UHFFFAOYSA-N	538.490	3.153	0	1	KGAF	
C[C@H]1c2[nH][nH]c(=N)c2CN1C1=Nc2c(C(N)=O)cccc2[C@@H](NCc2c(F)cccc2C(F)(F)F)N1	1857757017	LOLKBNABSLFTMM-CWKPULSASA-N	502.476	3.035	0	1	KGAF	
CNC(=N)N1C=C[C@]2(CNCCO)CC[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@]52C1	2356372261	AQGGNUBJHABHJH-XDGIUYTHSA-N	606.808	3.424	0	1	KGAF	
CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO[C@@H]6[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C)C(C)C	2356414647	MGUZJVLFKRISAO-TXVGJJRCSA-N	739.000	3.060	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@]14O[C@](CC)(OC)O[C@@H]4[C@@]14O[C@@]5(C)O[C@]1(CC(=O)OC)[C@](C)([C@H](OC(C)=O)c1ccoc1)C[C@H](O)[C@]4(O5)[C@]3(C)[C@@H]2CC(=O)OC	2356482844	UHYLXNDBODUIRM-PYCKMNNXSA-N	818.866	3.281	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@H](N(C)C)C(C)(C)C)[C@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356742989	RCKFUKVJGBBKDD-ORVRFMJDSA-N	627.827	3.182	0	1	KGAF	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1	2356839712	LXIBMAAOQLEWGE-OQAAJHSESA-N	520.626	3.445	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)N2	756120	RWEKTCCVZRDRFX-MUAVYFROSA-N	540.664	3.427	0	1	KGAF	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H](C)CC(N)=O)C(C)C)C(C)C)ccc1OC	3946140	LZIGDCSWGKQHTD-JFOHGXHASA-N	537.742	3.046	0	1	KGAF	
O=C(NCCC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)OCc1ccccc1	4417105	SIWIUEYVXBQAOB-AWCRTANDSA-N	559.663	3.209	0	1	KGAF	
CCOC(=O)CC[C@@H](NC(=O)c1ccc(OCc2ccc3nc(OC)c(OC)nc3c2)cc1)C(=O)OCC	5955649	DIVIVNXAJXZRSB-OAQYLSRUSA-N	525.558	3.231	0	1	KGAF	
COC(=O)[C@H](C)NC(=O)C1(CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)Cc2ccccc2-c2ccccc2C1	6010353	CXBVHIMUGYMAQL-OALUTQOASA-N	523.630	3.146	0	1	KGAF	
COc1ccc(CN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCCCN4CCN(C)CC4)cc32)cc1	22467233	QEVQQZIDXYKIHW-WJOKGBTCSA-N	605.780	3.316	0	1	KGAF	
CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1	26495110	DZAZFDOWPDTABI-GPRIDDLASA-N	601.785	3.004	0	1	KGAF	
CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@](C)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C	27633632	BZWMWBUXAIKSBR-HUKFJOEHSA-N	641.895	3.263	0	1	KGAF	
CCCCOC(=O)N[C@@H](CNC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)Nc1ccc(Br)cn1	28366119	VMYNUSNUYFKELK-NRFANRHFSA-N	618.510	3.422	0	1	KGAF	
CCCCN1C[C@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)[C@@H](Cc2ccccc2)C1=O	44305519	GSCMPCDIQRJBIW-UZYORVLWSA-N	632.752	3.471	0	1	KGAF	
CCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CCNC(=O)OCc1ccccc1	82214197	GJRDWNCJJKQKEE-RPBOFIJWSA-N	511.619	3.414	0	1	KGAF	
CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cnc(OC)c(-c4nnc(O)o4)c3)cnc2[nH]1	84687921	OWLVIJCXPBKECA-UHFFFAOYSA-N	514.424	3.343	0	1	KGAF	
Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cc(F)cc(F)c2)[C@@H](NC=O)CC3)c1	88261094	ZPKTZZFUEATCLU-RPBOFIJWSA-N	503.571	3.048	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1OC)[C@H](C)CO2	95689042	PWYLLXJABFYBFY-KYTVRQNUSA-N	513.635	3.286	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95846615	IWXBPKNLJDGCTB-DGUDUIIESA-N	623.700	3.306	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95853634	LTEPUHWZIDBPFX-KHCICDEESA-N	544.699	3.296	0	1	KGAF	
Cc1ccnc([C@]2(O)CC[C@H](N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1	101506816	GVEGSWDMUUWHFN-WATLYSKOSA-N	504.553	3.160	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4ccc(OC(C)C)cc4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105115736	ZIUATEPPFXOTKJ-HSZRJFAPSA-N	562.671	3.477	0	1	KGAF	
COc1ccc(-n2nc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3c2-c2ccccc2S(=O)(=O)N3C)cc1	169308540	BQIBQLHQKKXKSO-UHFFFAOYSA-N	553.622	3.310	0	1	KGAF	
CC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1	169712390	DFEYLEJPVYHCDP-SKXFTCKDSA-N	854.962	3.455	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169713279	GDWNAJGFHLZQOE-JIFCXKKRSA-N	812.018	3.091	0	1	KGAF	
C[C@H]1C([C@@H]2C(=O)[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O	169722452	KXBASBUQQNNLRI-IUZBSBKLSA-N	549.646	3.088	0	1	KGAF	
COC(=O)COc1ccc2c(c1)c(NC(=O)N1[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@@H]31)cn2C(N)=O	205038733	DZBNZJAJIZRVEV-OREJSRFESA-N	557.966	3.224	0	1	KGAF	
COc1cccc(CN(Cc2nc(=O)c3c([nH]2)CCOC3)C(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)c1	208827306	PXMYCATYKFCEDH-UHFFFAOYSA-N	548.615	3.114	0	1	KGAF	
CC(=O)O[C@H]1C2=C(C)[C@H](OC(C)=O)C[C@@]2(C(C)(C)OC(=O)c2ccccc2)[C@H]2OC[C@]3(OC(C)=O)[C@H]2[C@](C)([C@@H]1OC(C)=O)[C@H](OC(C)=O)C[C@H]3O	238742652	GPIUIJXTLDGVBC-VSSVXZEDSA-N	714.761	3.157	0	1	KGAF	
Cc1ccc2c(c1)N[C@@H]1N3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]3C[C@@]21[C@]12C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1Nc1ccccc12	238743202	YMPCTLWOPCGTCT-ZXGAAVFLSA-N	678.793	3.358	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC(=O)C(=CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O	255259987	PUKRXQDEPWUWRC-GZICGYRKSA-N	792.916	3.213	0	1	KGAF	
C/C=C(\C)[C@H]1OC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)C(C)=CC[C@H](O)[C@@H]1C	299815567	JUJXAYASADIXIM-YFJXIVGKSA-N	826.045	3.238	0	1	KGAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C	299848403	ORJUFFWHQSMCPV-LAQHCZBVSA-N	792.028	3.006	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC	299876250	FHWUELUBIOOWIW-JVYMXJFUSA-N	557.688	3.029	0	1	KGAF	
O=C(NCCC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O)OCc1ccccc1	299882279	PKUUNAZCWQSBTQ-VEYUFSJPSA-N	529.678	3.289	0	1	KGAF	
Cc1c(CC[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cccc1C(F)(F)F	587289220	DDYCBOJXFUGXJU-PDPOQYFFSA-N	632.584	3.225	0	1	KGAF	
C[C@]1(c2ccc(Cc3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311968	YJZZPKZTYHJKDV-NVGCTPTOSA-N	626.658	3.402	0	1	KGAF	
COc1cc2c3c(c1)O[C@@]1(c4c(OC)cccc4C(=O)c4c(O)c5c(c(O)c41)[C@@H](O[C@H]1C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O1)C[C@](O)(C(=O)CO)C5)[C@@H](C2)C3=O	587433698	UQSSZQGTXUMMJS-UQFFUNBDSA-N	787.815	3.021	0	1	KGAF	
O=C(O)[C@H](C[C@@]1(c2ccc(Cl)cc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21)NCCCn1ccnc1	963684291	CQKOPYBTRVACRC-DCMQHHMNSA-N	646.144	3.335	0	1	KGAF	
CCCC=Cc1ccc(CN2[C@H](CC(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1	1857623002	MZHAFMWWJWOJLW-AREMUKBSSA-N	559.733	3.443	0	1	KGAF	
O=C(NOC[C@H](O)CO)c1cc2ccoc2c(F)c1Nc1ccc(I)cc1F	1857756331	ZIYFSYFDTHXNEB-LLVKDONJSA-N	504.227	3.074	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)[C@@H]2CCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)[C@@H]2CCN2C1=O	1857763382	QKLNDPHUVBTPBX-RQQVWRPLSA-N	756.996	3.431	0	1	KGAF	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CS[C@H]3c3cccc(Cl)c3)s2)cc1	1911582009	WFLVBVBCNNICDE-KRWDZBQOSA-N	542.089	3.348	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1	1911586824	DWJKYIQRADXANA-UHFFFAOYSA-N	557.606	3.333	0	1	KGAF	
CC=C(C)[C@]1(OCCC=CC=CCC(C)=CCc2nc(OC)c(OC)c(O)c2C)O[C@H](CO)[C@](C)(O)[C@@H](O)[C@@]1(C)O	2356506531	MCBNRDVDSRLJAF-QFMFBHJTSA-N	577.715	3.427	0	1	KGAF	
CCOC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)C[C@H](O)[C@]5(C)CC[C@@]34C)C2(C)C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356605142	UXLPTJYAPVZXJE-VGTPYVLISA-N	809.047	3.359	0	1	KGAF	
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)CC[C@@]2(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356687499	RSOHUYFQKASAML-IYOBGOKBSA-N	632.835	3.385	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C4CCCC4)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)([C@H](O)CO)[C@@H]5CC[C@@]43C)[C@@H]2C1	2356736841	TZBFFJUTKWTVCK-KXZZRWBCSA-N	720.941	3.144	0	1	KGAF	
C[C@@H]1CC[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](OS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O	2356828174	ITJMEKGEPGCTFW-XPPVINDVSA-N	714.915	3.290	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OCNC[C@@H](C)O)c3)O2)cc(OC)c1O	2356846972	OSJRGRWRVXWPCO-AQHINQPQSA-N	656.821	3.094	0	1	KGAF	
CCCCN1CC(=O)N2[C@H](c3ccc(Cl)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(Cc2ccccc2)C1=O	15941119	VHPFTVMBYYNNHL-CBUXHAPBSA-N	508.018	3.468	0	3	KGAF	
CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N1CC3	66165836	SMWSMIAAXWVYBE-ZDMRONSHSA-N	629.806	3.230	0	3	KGAF	
CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](COCOC)Oc2ccccc21)C(C)C	3929207	QQNIINAKKJDPJB-LCXINAFSSA-N	535.726	3.474	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)OC2CCCC2)cc1	3982221	HROGQBIYFLWWNM-AJIIGFCHSA-N	590.695	3.020	0	1	KGAF	
CC(=O)Oc1cc(OC(C)=O)c(Oc2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)c(OC(C)=O)c1	5351365	QUJHNDWFXKUMFV-UHFFFAOYSA-N	518.427	3.031	0	1	KGAF	biogenic
COC(=O)C(C(=O)OC)[C@@H]1c2ccccc2[C@H]2C(=C[C@@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)N1C(=O)OC	17654494	HCBBFDNRXGQXCE-OIQDKXCASA-N	532.549	3.195	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC[C@@H]2COCO2)cc1	27193998	ORXUJPPMTQVWGM-BDYUSTAISA-N	576.712	3.291	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(N3C(=O)COCc4ccccc43)CC2)C1	34804922	LYFKQHVCRNURSR-VWLOTQADSA-N	647.720	3.275	0	1	KGAF	
COC(=O)[C@@H]1N2C(=O)N(Cc3cc4ccccc4n3S(=O)(=O)c3ccccc3)[C@H](C(=O)OC)[C@H]2SC1(C)C	38143018	BRPNJIGXUPSNSF-FDFHNCONSA-N	557.650	3.051	0	1	KGAF	
Cc1cccc(C)c1S(=O)(=O)N1CCC[C@H]1[C@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1	71316648	QLEXQCDQNMSBQO-CTVOUCONSA-N	554.761	3.060	0	1	KGAF	
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CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)N3CC3)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccco3)C(C)=C1C2(C)C	169366640	MYJKUKFKVGCCIL-FTCBEXCOSA-N	870.905	3.218	0	1	KGAF	
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CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](N)C[C@H](C)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	253689625	QOXABLLYGNDOCI-AAUBQKRYSA-N	933.161	3.117	0	1	KGAF	
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CCOC(=O)[C@H](CCSC)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(/C=C/C(=O)OC)c(O)nc2=O)C[C@@H]1O)Oc1cccc2ccccc12	1772597077	FGSYJJDWIPYWQR-AYVBMKKQSA-N	677.669	3.415	0	1	KGAF	
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CC(=O)O[C@H]1C[C@@H](OC(C)=O)C2=C[C@H](OC(C)=O)[C@H]3C[C@@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)C2)C3(C)C	2356333912	XMDHIHGBHFVDPF-UQGGVZMRSA-N	576.639	3.317	0	1	KGAF	
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CCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(OC)cc2)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)C(=O)[C@@H]1C	2356784271	NWYYTVNRVZZAIX-HKEUDILBSA-N	672.864	3.008	0	1	KGAF	
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CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@H](CO)NC(=O)OC(C)(C)C)nn1	17307003	BCHGNZNUZGBKMZ-VXKWHMMOSA-N	625.768	3.152	0	3	KGAF	
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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(C)C)C(=O)N[C@H]1CCO[C@H]1O	28572400	NTZYOTXUVHBKSM-NCIXCNSDSA-N	570.712	3.169	0	1	KGAF	
O=S(=O)(N[C@@H](Cc1ccc([C@@H]2CC(O)=NS2(=O)=O)cc1)C1=NC[C@@H](CCc2ccccc2)N1)c1cccc(F)c1	28977614	LEUYMQLWZMGUTG-AFESJLNVSA-N	584.695	3.450	0	1	KGAF	in-vitro
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NC(=O)C12CC3C[C@@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2	43207583	AKWMGLFHWVBCBK-XRLNKAAVSA-N	619.792	3.044	0	1	KGAF	
COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(CN)c3)C(=O)N3CCC(CCN)CC3)c2)cc1	44388354	VAZFEYPFKDVWTR-LJAQVGFWSA-N	550.725	3.298	0	1	KGAF	
CC(=O)CCC(=O)OC[C@]12C[C@H]3O[C@@]4(O)[C@@H](O[C@H](C)C[C@@]45NC(=O)CS5)O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12CO	49932146	FCWHOWSMVHUVPC-BDGSHAPUSA-N	717.878	3.160	0	1	KGAF	
O=C1CNC(=O)N1Cc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1	72112354	FDFXEDUZLQADOC-MHZLTWQESA-N	527.662	3.159	0	1	KGAF	
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C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)C[C@]12CC[C@@H](C)CO2	82139940	YDBRFMDZIPLWGD-MLCXMGHSSA-N	592.814	3.252	0	1	KGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1	82237065	XLJJINYASVLGHK-LOSJGSFVSA-N	527.065	3.209	0	1	KGAF	
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CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2	95821460	RCXZWUYRMIXVKB-OHUGHZGNSA-N	531.698	3.340	0	1	KGAF	
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CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc2ccccc2c1	103238500	BPNJFVXCWDQPKE-AQFBKUFVSA-N	597.508	3.107	0	1	KGAF	
COCCNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1	103283498	YFTFYHQYNHSUKH-UHFFFAOYSA-N	523.995	3.299	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	164903170	TVMOYHBXKRLRAL-UODIDJSMSA-N	659.850	3.396	0	1	KGAF	
CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H](O[C@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3OC(=O)[C@H](C)CC)[C@H](O[C@@H](C)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@H]2O1	255286112	YXRHLMJHOAIZRL-GTHPARPTSA-N	993.191	3.214	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@@H]2C2=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@H]1O	257547209	SWZMTTVYUGMJST-XUWPJNOMSA-N	793.004	3.382	0	1	KGAF	endogenous,in-man
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CC2CC2)(c2ccc(Cl)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285724	MPURIBGHXGIJEQ-ZWCJEHAESA-N	611.043	3.245	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12c1ccccc1C(=O)[C@@H]2C(=O)CC(C)C	961791289	WBQLTHLLWSOEDV-OOABUUEISA-N	581.669	3.050	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962924828	HEQMYAXYBGYKNY-BGBFCPIGSA-N	850.974	3.320	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1ccccc1OCCCCO	963700409	DQMIPAZXVGVOII-OHSXHVKISA-N	504.583	3.041	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@]2(COc3c(Br)cccc3C2)N1	963707471	YRBGMPMPZXTLSQ-WCYRKSIYSA-N	537.410	3.312	0	1	KGAF	
CCC(CC)O[C@@H]1C=C(C(=O)NC(C)(C)c2cn(Cc3ccc(Br)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O	1857540423	BNLICTDYHDAMBF-WMTXJRDZSA-N	561.525	3.176	0	1	KGAF	
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@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1O	2356414093	FUSZINQYRKOTIV-XVABBONJSA-N	520.707	3.118	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@]1(C(=O)O)C=C1C[C@H](CO)CC[C@]12[C@@]12CCCC[C@H]1CCc1cccc(O)c12	2356427374	XWUGBSYOZXCUHE-WQSXWDAFSA-N	921.997	3.376	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](O)C[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@@]12C)[C@@H]3OC(C)=O	2356466135	UNHCEURWPMIHQE-SCJDPPTQSA-N	500.588	3.450	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1OC[C@]23[C@H]4C(=O)C[C@]5(C)[C@H](c6ccoc6)CC(=O)[C@H]5[C@]4(C)[C@H](O)C[C@H]2[C@@]1(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3O	2356532053	PYOXOZWYWKTZHH-MWAGSJSPSA-N	658.741	3.111	0	1	KGAF	
C[C@H](CCC(=O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)[C@]4(C)C(=O)O	2356560521	UAIKPCUNQQGWIG-GZBCMUGDSA-N	636.823	3.042	0	1	KGAF	
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@@H](O)[C@]34O[C@@H](C[C@@H](C)[C@H]3[C@@]12C)[C@@H](C(C)(C)OC(C)=O)O4	2356643928	MNFVVTDCAGCQMF-NPAQXDLJSA-N	720.897	3.234	0	1	KGAF	
CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)(C)CC)C(=O)O1	2356657485	IESLPZFJVNUONQ-VSXXCSEISA-N	501.668	3.281	0	1	KGAF	
O=C(O)[C@@H]1[C@H](C[C@]23CCCC[C@@H]2CNc2ccccc23)c2cc(O)c3c(c2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)CC[C@]1(O3)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356774874	FESXGWGVIXZQPR-CAINSPJFSA-N	808.885	3.447	0	1	KGAF	
C[C@@]1(CC(=O)O)C2=Cc3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)CC(=N2)[C@@H]1CCC(=O)O	2356814590	CJLVUWULFKHGFB-WEFAMXFASA-N	850.831	3.099	0	1	KGAF	
C[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356844152	NRZUDIYVZCKVDP-NHLUOVBQSA-N	507.668	3.437	0	1	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21	758285	IBIFYNMVCXWTIX-XMMPIXPASA-N	508.619	3.443	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@@]1(C)C(=O)N(C)c2ccccc21	14946416	GCGBTQJHRQVAMC-WCWDJGILSA-N	551.684	3.296	0	1	KGAF	
O[C@H](CN1CCN(CC(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21	26577223	XFHRVXXUEWPVFC-AREMUKBSSA-N	507.642	3.428	0	1	KGAF	
CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCN(CC(=O)N2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1	28342448	YLMDHVYBEGPFKG-JQMXGAKRSA-N	678.878	3.293	0	1	KGAF	
N=C(N)NCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	28761290	KZGJMDFWRSCWQN-JCYYIGJDSA-N	637.674	3.444	0	1	KGAF	
CC(C)(NC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[nH]3)c2)n1)c1ccccc1	29039563	JDZRKOSYRSDDBS-NSOVKSMOSA-N	604.671	3.268	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)nc2n(CC)c1=O	29056483	QWEXAHRQNWDFGL-UHFFFAOYSA-N	514.468	3.297	0	1	KGAF	
CC(C)c1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(C)S(=O)(=O)CC2	49605658	UOQCRDNYVUQPQD-XTEPFMGCSA-N	568.740	3.015	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82199276	NAAIMVBWRJERMB-GGAORHGYSA-N	500.592	3.437	0	1	KGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1F)CC3	82200939	RBVIQMSYHZZSDL-MRXNPFEDSA-N	505.550	3.485	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O	95548072	UXNDGPPTVKDIOD-QAXCHELISA-N	820.836	3.393	0	1	KGAF	
CCS(=O)(=O)N1CC2(CCN(Cc3cccc(OC)c3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	95662059	AVHKSUZIRUEUOY-DEOSSOPVSA-N	513.660	3.418	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1	95677470	IBEFNTNFDPOULD-CWFSZBLJSA-N	505.395	3.026	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C	95680260	WKEXGOGKUVDBJI-LGVUCKNBSA-N	524.662	3.453	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CC1)O2	95773173	RRKRQZMEMKUNGW-XVTZWQNCSA-N	513.639	3.426	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1	95826500	BWKAZYYAMLSJGW-MKGJDZFWSA-N	597.720	3.260	0	1	KGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(C(=O)CN2CCOCC2)CC1	95865706	LGQLDMVKIZMRBR-AREMUKBSSA-N	579.673	3.100	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccco1	100950143	ZIJTXZAMPUCYSG-JLPHXNQSSA-N	574.579	3.216	0	1	KGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104351909	XGWBBLXVTHOLKB-WDYNHAJCSA-N	558.679	3.414	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1	104367193	SPRZABZHRXFSPR-BTZRARBUSA-N	559.132	3.304	0	1	KGAF	
CCOC(=O)C1=C(CN2CCNC(=O)C2)NC(c2c(F)cc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl	138174612	ZZNPBCNMWWKESO-QFIPXVFZSA-N	524.902	3.237	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1csc(-c2cccs2)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	150593661	DZQXEOBWLQYUHI-FTVGXNHISA-N	740.953	3.107	0	1	KGAF	
CC(=O)Oc1cc(OS(=O)(=O)O)cc(-c2nc3ccccc3c(=O)n2CCCCn2cc(Cn3c(-c4cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c4)nc4ccccc4c3=O)nn2)c1	169295298	DZWMKIQKZXUSAD-UHFFFAOYSA-N	925.889	3.031	0	1	KGAF	
COc1ccc(-n2nc(C3CCN(S(=O)(=O)C(F)(F)F)CC3)cc2NC(=O)c2cnn3cccnc23)cc1	203729706	UDRCHZBJQTVNIG-UHFFFAOYSA-N	549.535	3.205	0	1	KGAF	
COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)/C=C(\C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	257452277	JDECNKBYILMOLE-HAFKNZKMSA-N	769.841	3.105	0	1	KGAF	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)C)C[C@@H](C)C(=O)C=C[C@]2(C)O[C@H]2[C@@H]1C	299811960	HSUOMAAHVNOZIB-CBUYCLOBSA-N	610.833	3.033	0	1	KGAF	
C[C@H]1C[C@@H]2[C@@]3(O)[C@H]1OC(=O)/C=C/C=C/[C@@H](OC(=O)c1ccccc1)[C@H]1CC[C@H](C[C@@](C)(O)[C@]4(O)[C@H]5O[C@@]6(c7ccccc7)O[C@@H]4[C@H]([C@@H]4O[C@]4(CO)[C@H]3O)[C@]2(O6)[C@@H]5C)[C@@H]1C	299844778	ZDIWBBJUVBDSOV-ZQUJJJRRSA-N	814.925	3.305	0	1	KGAF	
COc1ccc2nc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)c(F)cc2n1	299852956	ZYRYSAHFCAPIRH-LADMEODRSA-N	535.551	3.089	0	1	KGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C	299887896	ZPMURLOGCDWWGT-YMSRPXOMSA-N	546.709	3.156	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c(S)nc(S)nc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586910718	PQMLQONPIXQGHF-PJRRQZQPSA-N	602.779	3.328	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(Br)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129640	YHSXBMRALIWDRU-SYKYGTKKSA-N	916.709	3.468	0	1	KGAF	
Cc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(Cl)c1Cl	587285675	TVSGYSQSQNHYHD-DNPXLSKMSA-N	605.423	3.252	0	1	KGAF	
CN(C)/C=C/[C@@]1(c2ccc(Cl)cc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285973	OCTXOIYPQWJZRG-LBBUEELTSA-N	660.503	3.174	0	1	KGAF	
COC(=O)c1cc(NC(=O)OC(C)(C)C)cc2[nH]cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12	587303105	ILHSKONPOAMAHY-JXCXDWAOSA-N	734.711	3.252	0	1	KGAF	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@]5(CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1[nH]cnc1C[C@H]1C(=O)N2CCC[C@H]2C(=O)N15	963199722	CVQAMAODLSVPSK-JAFPSSPVSA-N	552.691	3.140	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1	1772619916	OMJFPKKWFFRADK-QYDYLWNGSA-N	701.850	3.139	0	1	KGAF	
CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CC(=O)N2CCN(C)CC2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C	1772628360	DRLLWWLOQAXXGH-YEDACHSXSA-N	904.152	3.227	0	1	KGAF	
C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1	1857580227	RYHAEQRORAWGQZ-UHFFFAOYSA-N	565.468	3.432	0	1	KGAF	
CON1C(C)(C)C[C@H](C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C1(C)C	1857629789	FBARDDNXMYZTKG-LJQANCHMSA-N	514.598	3.263	0	1	KGAF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C[C@H](c2cc(=N)[nH]cc2CC(=O)N2CCC2)[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356292606	IAZGXGOASOYQLF-PBHCEWPQSA-N	585.657	3.423	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@H]3[C@@](C)(O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5O)CCC[C@]43C)[C@]2(C)C1	2356366997	UINXADINCBSUJA-PAOATVPSSA-N	796.992	3.198	0	1	KGAF	
COC(=O)[C@@]1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]43C)[C@]2(C)C[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356385635	SQWIIRMYXCLTGU-YETSXTDUSA-N	678.860	3.182	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@]1(C(=O)O)C=C1C[C@H](CO)CC[C@]12[C@]12CCCC[C@H]1CCc1cccc(O)c12	2356427375	XWUGBSYOZXCUHE-YOXVJZODSA-N	921.997	3.376	0	1	KGAF	
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CC(=O)[C@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@]1(C)CC[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]2O)C(C)(C)[C@@H]1CC3	2356874607	YXJLYIQLPDKZAE-ZVLLRLCNSA-N	614.754	3.429	0	1	KGAF	
Cc1ccc(NC(=O)c2[nH]cnc2C(=O)NCCCCNC(=O)c2nc[nH]c2C(=O)Nc2ccc(C)cc2)cc1	66128918	YABKHLHHXNJQBC-UHFFFAOYSA-N	542.600	3.194	0	3	KGAF	
CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1	66138822	RJYWEWPRXJYKMT-VKKVRDMRSA-N	561.727	3.180	0	3	KGAF	
NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(N)=O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1	14908078	XVBGKELHGBXFDC-ZRTHHSRSSA-N	592.696	3.267	0	1	KGAF	
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(N)=O	14946644	ACBDUOJWJJGQFI-UPRLRBBYSA-N	588.705	3.016	0	1	KGAF	
COc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1	14967886	SBGJIKSFKHFLEJ-RTWAWAEBSA-N	529.565	3.039	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1	27887082	VCLVKQPTBIOXIJ-XHPANXIASA-N	681.875	3.368	0	1	KGAF	
O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc([S@@](=O)CC(=O)O)cc2)cc1	29051043	NSFNVOKQYYKWEO-LDLOPFEMSA-N	601.684	3.252	0	1	KGAF	
CC(C)O[C@@H]1[C@H](COC(=O)CCCC(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1OC(C)C	34799958	MLTIRIPPEVCTBF-BLERMWPSSA-N	612.640	3.460	0	1	KGAF	
CNC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2c1=O	34960348	NUEBFASKVIDNSK-UHFFFAOYSA-N	524.625	3.247	0	1	KGAF	
O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2ccc[n+]3[O-])CC1	36177835	XIFUXHYVSKZUGB-DEOSSOPVSA-N	593.566	3.082	0	1	KGAF	
COc1ccc(CN[C@@H]2C[C@H](N(C)C)CC[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	40935692	IUSFFNDPSOJVFY-YMPZKCBVSA-N	506.569	3.201	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CC[C@@H](O)C4)c3)nn2C[C@@H](O)CN2CCC(c3ccccn3)CC2)C1	49780879	OYXMEFKTEQQIOT-RPBOFIJWSA-N	722.856	3.207	0	1	KGAF	
CC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC1CC1)C(C)(C)C)c1ccccc1	49833417	BKHASNVWYNTKLW-DYFQPDDQSA-N	707.938	3.326	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	82211802	WEKBKUUVHZUQMW-GSDHBNRESA-N	543.705	3.330	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1	95541912	PHGDNPOOFYBGFL-DZGJZBMSSA-N	797.991	3.221	0	1	KGAF	
COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1	95580575	HATRKFPXWDUKPL-UHFFFAOYSA-N	563.684	3.209	0	1	KGAF	
COc1ccc(OC)c([C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H](C)O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c1	95606829	AQZYOVAUWRJPBC-MMHWSXFBSA-N	746.935	3.422	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O	95689229	SKGDHEHUMDACHN-QZTZHPFYSA-N	515.582	3.057	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1	95726638	SQOMVNYVTKQJPF-MPCDZSKCSA-N	534.650	3.146	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	95859590	XCQWCPCQWMBPNF-YHGPEZAFSA-N	619.737	3.476	0	1	KGAF	
CCCNC(=O)N1CC2(CCN(S(=O)(=O)c3cccc(OC)c3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95865810	LXEMESOIVNNOGU-RUZDIDTESA-N	570.712	3.387	0	1	KGAF	
COc1cc(Cc2nnc(Nc3ccc(Cl)cc3)s2)c(S(=O)(=O)N2CCN(C)CC2)cc1OC	103273190	WBLFGBPRPRMMDM-UHFFFAOYSA-N	524.068	3.479	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	104357415	SCSDQNBFPZPYJO-BJKOFHAPSA-N	559.132	3.306	0	1	KGAF	
Cc1nc(C)n(CCCc2ccc(N3CCC(NC(=O)N4CCN(C(=O)C5=CC=C[C@H]5C)CC4)CC3)cc2)n1	169703278	IGZZVSIUJUMJGN-JOCHJYFZSA-N	531.705	3.483	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1	169729356	PHGDNPOOFYBGFL-LCKZYJKESA-N	797.991	3.221	0	1	KGAF	
N#CCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	299879231	KJYBSGOQRSKZMU-SDHOMARFSA-N	510.635	3.384	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	299884083	SMDRKWMUODJDQR-RKIFXTTFSA-N	526.630	3.362	0	1	KGAF	
CC(=O)Nc1ccc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc1	473117075	XSOXUBOSAFNFGZ-UHFFFAOYSA-N	509.522	3.399	0	1	KGAF	
Cc1cc(NS(=O)(=O)c2ccc3[nH]cc(C(N)=O)c(=Nc4ccc(Br)cc4)c3c2)no1	473121206	GGJRRBMOAPIHIU-UHFFFAOYSA-N	502.350	3.359	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Cl)cc(F)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127790	FKRWMLJKBGWRMO-AMEOFWRWSA-N	890.248	3.498	0	1	KGAF	
Cc1ccc2nc(-c3ccc(F)cc3)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)n2c1	587291698	AWUXCZZBPRKBHI-BMNFKJGUSA-N	670.646	3.399	0	1	KGAF	
O=C(c1cccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1)C1CCCC1	587311189	PEZJOURPBQDIED-XPFLTLNHSA-N	618.635	3.010	0	1	KGAF	
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4CC(F)F)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F	653667736	NNZMTXKSOFRQSW-STQMWFEESA-N	503.451	3.096	0	1	KGAF	
N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1CC[C@@H](C(F)(F)F)C1	653856838	MTKLZZACIKOPOZ-KNQAVFIVSA-N	524.534	3.327	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccccc1	962048885	ZFIMWNSMFLMYAX-HGJNTBCZSA-N	621.646	3.001	0	1	KGAF	
NC[C@@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncc(F)c2)C[C@H]1O	1772601919	KNEQRSGBPMTLDX-FOIQADDNSA-N	507.900	3.459	0	1	KGAF	
N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N(CC(=O)O)[C@@H](Cc3ccccc3)C(=O)O)c(Cl)c2)cc1	1772653244	PJSBLKKXSORVOR-QFIPXVFZSA-N	552.971	3.016	0	1	KGAF	
CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1	1857761167	AUTGNDRENPBZKA-PMACEKPBSA-N	528.499	3.394	0	1	KGAF	
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@H](c2ccc(F)c(CC(=O)N3CC[C@H]4CC[C@@H](C3)N4C)c2)NC(=O)N1	1857769531	VFPFHOUBXUSYRA-VHSZZVNMSA-N	545.619	3.206	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](OC[C@@H]2C[C@@H]3[C@H](C[C@H](OC(=O)C=Cc4cn(C)cn4)[C@@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@@H]3C(C)C)OC[C@@H](OC(C)=O)[C@@H]1O	2356306268	JFNWNVUKAJIEAJ-IADYTBAFSA-N	686.799	3.241	0	1	KGAF	
C[C@@H]1C(=O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H]2[C@]3(C)C(=O)[C@@H](O)C[C@@H](C)[C@H]3C[C@@H]3OC(=O)C[C@H]1[C@@]32C	2356417015	NHJGRRIDYNHGNT-GVUCMIHSSA-N	510.583	3.086	0	1	KGAF	
CCCCCC=CC=CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@@H]2OC(=O)C=CC=CC[C@@H](O)C=CC=CCCCCC)[C@@H](O)[C@H](O)[C@H]1O	2356579267	WHBQKCNBNMZYEO-ICAQGLNNSA-N	858.975	3.429	0	1	KGAF	
CC(=CCc1c(O)cc(C)c(C=O)c1O)CCC=C(C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356660767	TXCSMIPLWLRCDW-RSGSHXSCSA-N	536.662	3.199	0	1	KGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@@]6(CO[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)CCC(C)(C)C[C@H]56)[C@@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	2356725570	PCYYTJAINXNLDQ-QOOPVWMLSA-N	736.984	3.427	0	1	KGAF	
CCCCC[C@H](CCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@@H](O)CCOC[C@@H](O)CO)OC(C)=O	2356798145	OXPBKSINQNPEAH-IMBLYGSISA-N	550.774	3.383	0	1	KGAF	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1C[C@@]1(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]21	59796393	AOOMOTBTLDPMHP-STVNMGNLSA-N	552.450	3.154	0	3	KGAF	
CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc[nH]c1C(=O)NCCCCCNC(=O)OC(C)(C)C	61949676	DWVBRKMCWDRFSX-UHFFFAOYSA-N	524.663	3.259	0	3	KGAF	
Cc1cn([C@@H]2C=C[C@@H](CO[P@@](=O)(OCC3=CC(=O)c4ccccc4C3=O)N(C)CCCCCl)O2)c(=O)[nH]c1=O	1663625	TXENIGDHEOXUPT-DUXNNTESSA-N	577.958	3.396	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccn(-c3ccccc3)c2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	27315604	WIUDTZXSQKGXHD-ZUHKWECKSA-N	720.793	3.258	0	1	KGAF	
O=C(Cc1ccccc1)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc3ccccc3c2)no1	27408697	RRNYTUGEKKWGTI-NSOVKSMOSA-N	630.594	3.405	0	1	KGAF	
C[C@@H]1c2ccccc2CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	27560840	FHYMFNMJTKMYQF-JNSKMMGSSA-N	648.760	3.316	0	1	KGAF	
C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O	49748566	AEWCNAURTILZJX-KHJXSPNTSA-N	648.760	3.316	0	1	KGAF	
CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)[C@H](C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N(C)C	49853439	WNPBYOTXURQWEF-PWUSVURUSA-N	588.749	3.158	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(C(=O)OCc2ccsc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49889020	IFDAIVJAWLESLU-MDLKPKIOSA-N	671.861	3.030	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1	82196645	FIBVSZJIOUIRKS-XNMGPUDCSA-N	517.601	3.443	0	1	KGAF	
C[C@@H]1C[C@H](N(C)C)[C@H](O)[C@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CCNC(=O)Cc3cccc(-c4ccco4)c3)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O1	95547361	DMSLVPBURQTCAM-FEOLHSDZSA-N	797.943	3.423	0	1	KGAF	
COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)n4)n(C)c3)n(C)c1)N=C[C@@H]1CCCN1C2=O	95550547	HHCOSHCWMAVZGH-SANMLTNESA-N	783.891	3.410	0	1	KGAF	
COC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)(O)O2)NC(=O)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21	95582578	BVNGFHQMYXYFNM-DQEYMECFSA-N	624.539	3.278	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95604016	MGGWXKPPTWHTRQ-IEOSBIPESA-N	595.718	3.417	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95699465	AETIMQSMVRGFDE-UMEGOILYSA-N	530.691	3.491	0	1	KGAF	
COc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)C4CCOCC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95849198	OKFWLAMNIAEFGF-FYQCMVGJSA-N	539.673	3.412	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1	95893153	WOMWNJCZYVCUPK-UMXIMWEHSA-N	509.603	3.377	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c(OC)c1OC	104470391	SAATWQAFLLBOIN-OJVIJTBKSA-N	540.657	3.435	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621341	ZVBONAVBBXXSSJ-VSGBNLITSA-N	605.688	3.484	0	1	KGAF	
CN(C)CCOCC1CCN(c2nc(N3CC[C@H](C(N)=O)C3)nc3scc(-c4ccccc4)c23)CC1	146509107	KLTBWWIMYDQNNO-NRFANRHFSA-N	508.692	3.465	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2C[C@@H](CO)C[C@H]2C(=O)NCc2cccc(Br)c2F)c2ccccc21	148379477	IOPSTPDLGPXOMB-DJJJIMSYSA-N	532.370	3.001	0	1	KGAF	
COC(=O)c1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	150536110	PRRXSIHCBMVPMH-NUXXNWGHSA-N	870.961	3.039	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@@](C)(O)CC[C@H](OC(=O)c2ccccc2)[C@@]3(OC(C)=O)[C@@H]1OC(=O)c1ccccc1	150581654	NXIGDHMXJCTRGS-WTPDSDAWSA-N	638.666	3.325	0	1	KGAF	
CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@](C)=O)cc4)COC[C@@H]3[C@@H]2c2ccc([S@@](C)=O)cc2)CC1	169306386	KNSWALGXILFJCS-PYDLJFPISA-N	554.782	3.242	0	1	KGAF	
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Cc1cc(Br)c2c(c1N)C(=O)c1ccccc1[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287238	SCYZMNIMOFWCNX-RZIWTWFESA-N	732.536	3.037	0	1	KGAF	
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CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@]1([C@@]2(CO)CO2)N[C@H](C)Cc2ccc(F)c(Br)c21	587750043	REBTUVIBBPSXDO-ZZPPKSQUSA-N	614.597	3.303	0	1	KGAF	
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CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H](CC3(c4ccccc4)CCCCC3)[C@H]2C(=O)O)ccc1O	2356371301	JAYSALFKMYYUBX-QCUADORNSA-N	799.874	3.362	0	1	KGAF	
CO[C@@H]1[C@H](C)O[C@H](O[C@@H]2C[C@H]3CC[C@H](C)[C@H](O)C[C@](C)(C=CC=CBr)OC(=O)C[C@@](O)(C2)O3)[C@H](OC)[C@@H]1OC	2356378979	DFEWAMGJQBKMLJ-NJHMMDTKSA-N	621.562	3.367	0	1	KGAF	
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C[C@@H](CCC(=O)N[C@H](CCC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356854669	RREHMGJXGBNQTM-GEIZRFIDSA-N	520.711	3.228	0	1	KGAF	
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CCCCCCN1CCN([C@@H]2CN(Cc3cn(Cc4cccc(C(F)(F)F)c4)nn3)S(=O)(=O)C2)CC1	95599773	RJBPPZIXJKVFKC-HSZRJFAPSA-N	528.645	3.057	0	3	KGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1	4381472	BQMAFMWHVIIXHX-GMQQYTKMSA-N	502.611	3.144	0	1	KGAF	
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CC[C@@]1(OC(=O)COc2ccc3c(c2)OCO3)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	28244112	WZNHCJSYLYMOKA-LJAQVGFWSA-N	526.501	3.438	0	1	KGAF	
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Cc1ccc(S(=O)(=O)N[C@H](Cc2ccc([C@H]3CC(=O)NS3(=O)=O)cc2)c2nc3ccccc3[nH]2)cc1	36088570	MKMFGXFLVGUOEJ-DHIUTWEWSA-N	524.624	3.024	0	1	KGAF	
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CN1CCc2nc(C(=O)N[C@@H]3CC[C@@H](C(=O)N(C)C)C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	49889158	DQCKFRNZRNLHHO-DJKXOVBDSA-N	543.093	3.051	0	1	KGAF	
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CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C	95796299	KKVJUEGXFMGVMZ-GSHUGGBRSA-N	543.583	3.337	0	1	KGAF	
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Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@@H]2CO)cc1	95905967	JWVVFDDRMVPVTB-ORYQWCPZSA-N	501.432	3.195	0	1	KGAF	
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CCN1CN([C@H](C(=O)Nc2ccccc2NC(=O)OCC(C)C)C(=O)c2ccccc2)S(=O)(=O)N1CC	101957492	RTKKSQILGDOGRI-QFIPXVFZSA-N	531.635	3.158	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	104362012	AWPTWHGTNHIRCN-MUEKUWCCSA-N	543.064	3.347	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4cc(F)ccc4C)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	105126075	MCVMHPDOPPMXDY-UHFFFAOYSA-N	593.704	3.071	0	1	KGAF	
Cc1cc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5cc(F)ccc5nc4C(F)(F)F)CN3C2=O)no1	164618913	MXUVYGOUNHBREQ-NIDJOPNUSA-N	791.781	3.235	0	1	KGAF	
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CCCN1CO[C@@H]2[C@@H](C)[C@@H]1[C@H](C)C[C@@](C)(O)[C@H](O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O)[C@@H](C)[C@H](O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O	169341409	GZXCXGYLXDXFCM-HVXHBMGESA-N	789.061	3.293	0	1	KGAF	
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COc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1C[C@@H]2COC[C@@H](C1)N2C(=O)OC1(C)CC1	205038115	OOEDDQOUAOPIDQ-HUUCEWRRSA-N	536.582	3.071	0	1	KGAF	
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CC[C@@H](C)C(=O)O[C@@H]1CC(=O)[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2	238768040	XUXQPEZRTLXTOS-FVPYSRMOSA-N	548.629	3.093	0	1	KGAF	
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CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cnc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587127725	BUXCEHQMFFRNIB-VNNZRSTGSA-N	906.798	3.119	0	1	KGAF	
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Cc1c(Nc2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c(=O)n(-c2ccccc2)n1C	587303788	DPJJVBRUQUTWSD-IRTYJRABSA-N	737.762	3.353	0	1	KGAF	
CCOC(=O)[C@@H](Cc1ccc(C(C)(C)C)cc1)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305282	AQWXMLIUPQBRJT-QPUKAKQFSA-N	692.758	3.374	0	1	KGAF	
COc1cc2c3c(c1)O[C@H]([C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C2)C3=O	587449040	AGTBZLQIWKMBGB-DIEJLHDWSA-N	561.745	3.131	0	1	KGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1	587821526	ISNNJFPBKBILJI-WASPWSJHSA-N	590.530	3.291	0	1	KGAF	
CCOC(=O)CC[C@@]1(c2ccc(F)c(C)c2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961946028	ADHREPXDFQLVHT-XNMCCTNNSA-N	589.664	3.413	0	1	KGAF	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2	1772571463	IGNKCFDUYAOGGL-KHMSYKNRSA-N	515.717	3.090	0	1	KGAF	
O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(N3CCOCC3)ncc2Br)CC1	1772577963	HDRIAIRCCIBMRR-UHFFFAOYSA-N	500.319	3.057	0	1	KGAF	
CSCCO[P@@](=O)(NCCc1c[nH]c2ccccc12)OC[C@H]1O[C@@H](n2c[n+](CCOc3ccc(Cl)cc3)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O	1772630839	VUGZELYIYNDPAS-WRDJYLCMSA-O	735.180	3.176	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)CO[C@@H]3[C@@H]4O[C@@H]5C[C@H](C6=C[C@H](O)OC6=O)C(C)=C5[C@]4(C)[C@H](CC(=O)OC)[C@@]1(C)[C@@H]32	2356393280	FVEVYGNIVRCALL-DRLWIKNCSA-N	628.715	3.332	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OCc3ccccc3)[C@@H](O)[C@H]3[C@@H](O)[C@@]1(OC3(C)C)[C@@](C)(O)CC[C@H]2OC(=O)C=Cc1ccccc1	2356401312	ZGXXBIDDOHJYQI-PWKXLMOGSA-N	580.674	3.191	0	1	KGAF	
CNC(=N)NCOc1cc(C(=O)O)c(N[C@@H](C)CCC(C)C)cc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	2356413408	BHSVDQVFIJKLMO-PTILHOFVSA-N	784.860	3.081	0	1	KGAF	
CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O[C@H]5[C@@H](CO[C@@H]6OC[C@@](O)(CO)[C@H]6O)O[C@H](O)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C)C(C)C	2356465932	LSWJDDFVSMHBIP-ZEGYLTMASA-N	855.116	3.166	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@]1(C(=O)O)C=C1C[C@H](CO)C=C[C@]12[C@]12CCCC[C@H]1CCc1cccc(O)c12	2356779676	WGNHGRYECMAENI-YOXVJZODSA-N	919.981	3.152	0	1	KGAF	
CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4c(CO)ccc5c4CC=N[C@@H]5N)=C3C2)c1	2356838210	LRFFJLLPEPOOQT-XURGWXAPSA-N	602.732	3.390	0	1	KGAF	
CNC(=N)N1CC[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@H]5C=CC=C[C@@H]5[C@H]4O2)C(C(=O)O)=C3C1	2356845948	OJALZYYJTZLZFF-IHFIOVQXSA-N	608.824	3.299	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	66148944	PQISFPUWRZWONM-FYQCMVGJSA-N	587.720	3.028	0	3	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)N(CCc2ccccc2)CC1=O)OCc1ccccc1	13819395	WWJXDXQVSFLZSC-UIOOFZCWSA-N	513.594	3.053	0	1	KGAF	
CCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	16031508	SHCLQYDJEBZSTH-NMVJMZGASA-N	528.609	3.404	0	1	KGAF	biogenic
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](C(C)C)OC(=O)CCNC2=O)cc1	26576104	DYZHVKTZFDMAPX-AETYGVAJSA-N	592.689	3.445	0	1	KGAF	
CCCCCNC(=O)[C@@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	27709242	CTJOSIBQHYWWDA-RPWUZVMVSA-N	599.681	3.318	0	1	KGAF	
CN1CCN(CCNC(=O)CC[C@H](NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)CC1	27988591	SSGSQDWMTRVGLY-DEOSSOPVSA-N	566.574	3.418	0	1	KGAF	
CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)CSc1ccccn1	28113211	WVRULLJJSXSSIV-FNZWTVRRSA-N	523.611	3.075	0	1	KGAF	
CN(C)S(=O)(=O)N(C)c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2	28950039	WQNMGAYGXFKICR-POURPWNDSA-N	564.708	3.350	0	1	KGAF	
CC[C@@H](C)N(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccc(N)cc1	29397653	WDOZDZVUNIMRHU-XDWQHAGTSA-N	602.798	3.240	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCC(=O)N(C)C)cc(-c3ccccc3)n2)CC1	49746595	SIQJDUMTBGBKHP-VWLOTQADSA-N	609.724	3.204	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)NC1(c2ccccc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C	49793461	SRFPEZSHEQILGL-LRDHLHFSSA-N	607.796	3.382	0	1	KGAF	
COCC(=O)N[C@H]1Cc2ccc(OC)c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O	66111970	QXSMBSQHYONEJF-UMSFTDKQSA-N	643.829	3.451	0	1	KGAF	
CCOC(=O)CN1CCN(c2nc(NCCCN(C)c3ccccc3)c3cc(OC)c(OC)cc3n2)CC1	82130136	FLFLXOHCWZLYGQ-UHFFFAOYSA-N	522.650	3.271	0	1	KGAF	
CN1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1C)C(N)=O	84738781	XORSXDKCWIYNGU-ZZTWKDBPSA-N	746.010	3.198	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)O	95608263	HFNYGDLEULFDOF-MCBDOQRJSA-N	832.008	3.405	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95832829	XZPJZQRXIJDAIW-ANSQWYIGSA-N	599.710	3.405	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95835044	GOLGPKZUGFBYOC-BNJCFXFUSA-N	560.651	3.344	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	95850355	GAZXHMFIMHCKKU-SQVYLTPJSA-N	576.760	3.381	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl	95886452	XQNRAEHEBWFOEQ-RLBLXZPPSA-N	505.974	3.327	0	1	KGAF	
COc1c(CC(F)(F)F)cc(-n2ccc(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12	103268737	QNHRYKGXVLTGGL-UHFFFAOYSA-N	520.489	3.226	0	1	KGAF	
CO[C@H]1[C@@H]([C@H](CC(N)=O)N(Cc2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)O[C@@H]2OC(C)(C)O[C@H]12	103296610	ZZCQNGRIIQCFCN-ULUWBBDRSA-N	511.575	3.059	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCOc1ccccc1)C(=O)c1ccccc1	104487148	IEMYFJIFUOISLK-RRPNLBNLSA-N	515.610	3.140	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)c4ccncc4)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	105127584	MNXFMIJKHMMJKC-UHFFFAOYSA-N	601.708	3.266	0	1	KGAF	
COc1cccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@H]3CCCO3)C2)c1	105228129	ZXBCMFSYELFJRA-JOCHJYFZSA-N	541.608	3.306	0	1	KGAF	
Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(OC5CNC5)cc4[nH]3)C[C@H]2C)n1	143740562	MKVNPZBCHHFZPL-CYBMUJFWSA-N	575.621	3.001	0	1	KGAF	
C[C@H]1CN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2CC(F)(F)F)CCN1	169699351	POQQJOGXPLNOOW-JTQLQIEISA-N	501.485	3.480	0	1	KGAF	
NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)s2)cc1	169701574	QFGALMYSDQBVRH-VXKWHMMOSA-N	565.648	3.199	0	1	KGAF	
CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)c(NC(=O)C(C)=O)c(c2O)/C=C(\C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O	169718249	PGMXVLZIICQVSQ-UQQXNFMBSA-N	615.680	3.311	0	1	KGAF	
COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@@H](O)[C@@]1(O)C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]21C	238733484	YDLIYKIYHNWUMX-LXAZFUCGSA-N	540.609	3.414	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)C=C3C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@@H](O)[C@H](c1ccccc1)N(C)C	253683308	BAMOWEPNOWRITR-PGNVWMDRSA-N	683.795	3.390	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O	255200804	BRAQGYOYQRQKSH-RHLZMAOLSA-N	794.932	3.004	0	1	KGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1	586943811	GDELKSQWEXVRGU-UHFFFAOYSA-N	568.121	3.205	0	1	KGAF	
C[C@@H](c1ccc(Cl)cc1)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287009	UKRXFIMXWOOUGO-HEBZQWRLSA-N	599.032	3.112	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCC[C@@H]2C2=CCCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311204	BGEWVQHKBDRIEK-PLIMDZIASA-N	594.657	3.325	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12CCC[C@H]2[C@H]1COCCN1C(=O)OC(C)(C)C	962039572	APWVSLLPTQXKJB-JOJVKKBNSA-N	620.747	3.010	0	1	KGAF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1c1c(Cl)n[nH]c1C(=O)O	963065840	FSAXPLHXIVKOER-CKFHNAJUSA-N	504.927	3.329	0	1	KGAF	
COc1ccc2c(c1OC)[C@](C)(c1ccc(-n3nnc(CO)c3CO)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963806911	HWYDCGVWAXTELH-YTTGMZPUSA-N	581.629	3.282	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1	1857570660	RGQYKZXPTCPUQL-DQEYMECFSA-N	600.701	3.127	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)C(=O)c5cc(C)ccc54)[C@H](C)C3)c(F)c21	1857571706	KSILTVBXQBGZLG-OAHLLOKOSA-N	524.524	3.004	0	1	KGAF	
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](O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O	1857745399	HHFVGDDLOBPLQQ-VBXLVYQWSA-N	887.888	3.051	0	1	KGAF	
COC(=O)[C@]12C(=O)[C@H](C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@]34CC[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O	2356317553	BGLRSZBGFHMOKT-CSNPVZMSSA-N	500.588	3.206	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC2CCCCC2)C=C[C@H]1CNC	2356374013	MAZCBFJCYYJMOK-DOROYBGYSA-N	514.711	3.483	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)CNC(=O)[C@H](C)C1	2356496409	INYUFROKXKFBJE-PQTWGXLHSA-N	580.520	3.089	0	1	KGAF	
CCC[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)OC(=O)[C@H](C)OC(=O)C1(C)C	2356496893	QXWOTWUQMDHDCF-JJSLGHGJSA-N	671.832	3.439	0	1	KGAF	
CO[C@@H]1C[C@H](C)[C@@H]2[C@@H](C[C@@]3(C)[C@@H]4C[C@H](O)[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@]23C)O1	2356572286	VWRNZYJHXBUFDH-LWSBCRHJSA-N	564.760	3.228	0	1	KGAF	
CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	95598684	NYQRLFQMQVAIHB-SBZFUYPRSA-N	546.546	3.264	0	3	KGAF	
CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1	786895	OTQPCWSXXXRPDT-IZLXSDGUSA-N	544.652	3.024	0	1	KGAF	
Cc1ccc(C)c(Cn2cc(CCNc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3cc(C)ccc32)c1	3919191	HBEKNFMTMCSILQ-KCIBBDPESA-N	595.704	3.307	0	1	KGAF	
CC(C)OC(=O)CN(CCOc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1	26847692	XGDZNKOSUZDLAP-UHFFFAOYSA-N	510.616	3.122	0	1	KGAF	
C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1	26938507	UTASDMPFUXFHMJ-PQZVGUQYSA-N	683.806	3.367	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	26990443	KWJAFFUEDWUZAR-WOVUZPOESA-N	649.833	3.041	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCCCCCCCN)cc3)nc2n(CCC)c1=O	28764030	IFPRUJIUGZOANU-UHFFFAOYSA-N	512.655	3.168	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(Cl)c4Cl)CC3)nc21	45256967	PCHWOQLNZAWANN-UHFFFAOYSA-N	507.403	3.335	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(NC)CC3)cc(-c3ccccc3)n2)CC1	49746480	MZLJXULZAOXNKZ-MHZLTWQESA-N	622.767	3.371	0	1	KGAF	
CCOC(=O)c1sc(Nc2nc(N(C)Cc3cc(OC)c(OC)c(OC)c3)cc(N3CCNCC3)n2)nc1C	49881576	CELAACRDIWTXLD-UHFFFAOYSA-N	557.677	3.234	0	1	KGAF	
O=C(Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)C(F)(F)Cl	72107518	JGROBTYXSPMRBG-QFIPXVFZSA-N	526.922	3.036	0	1	KGAF	
O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1	72129861	WMORYDHXWLZSBQ-QUUJSONZSA-N	646.748	3.194	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@H](C)CO)C2=O	95599497	ICKGACFEFDAKAN-PNCHPQGNSA-N	567.108	3.411	0	1	KGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95733846	DLWWRBINVHEARI-MPCDZSKCSA-N	504.587	3.145	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95824337	ZCYJFEXSTRECPH-SEAFADMZSA-N	656.806	3.184	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1	95856679	SZFXRUSIRBLMNX-MHPIHPPYSA-N	508.619	3.348	0	1	KGAF	
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95861282	WFLFJSWGMBRYGM-NUDCOPPTSA-N	566.721	3.107	0	1	KGAF	
C[C@@H](O)CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1	96169665	HUFMQXVFIMXNJK-LJQANCHMSA-N	506.632	3.046	0	1	KGAF	
COc1ccc(CNc2nc(N(C)CCO)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl	140234682	KGRABSAOWJOEDI-UHFFFAOYSA-N	516.982	3.436	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cnc2cccc(O)c2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150534355	DDUAFEYIPWOELY-ZYADHFCISA-N	864.957	3.115	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C\[C@H](C)COC(=O)N[C@@H](C)C(=O)C/C=C/[C@H]2C)cc1	169294797	HXGKVBIPDUANLN-GCZFEHFTSA-N	506.621	3.047	0	1	KGAF	
COc1cc([C@H]2c3c(cc4c(c3OC)OCO4)C[C@@H](COC(C)=O)[C@@H]2COC(C)=O)cc(OC)c1O	169356264	CVKBCUSNCVHWLY-NPPFBWRTSA-N	502.516	3.193	0	1	KGAF	
O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H](O)c3ccccc3)s2)s1)[C@@H](O)c1ccccc1	169697945	NQTDSXJWWJFUJP-BGYRXZFFSA-N	524.628	3.299	0	1	KGAF	
C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(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@]3(C)[C@H]21	299808150	RQTXEZTYXQREQG-KGCMMQMKSA-N	620.824	3.121	0	1	KGAF	
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)CNCc4ccccc4)cc13)N(C)S(=O)(=O)CC2	299853616	MZFWJFYQYIPXQF-YTMVLYRLSA-N	560.720	3.475	0	1	KGAF	
CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318790	HYUUECMALBGBAL-KIGTVLEASA-N	724.715	3.090	0	1	KGAF	
COc1cc2c3c(c1)O[C@]1(c4c(OC)cccc4C(=O)c4c(O)c5c(c(O)c41)[C@@H](O[C@H]1C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O1)C[C@](O)(C(=O)CO)C5)[C@@H](C2)C3=O	587433697	UQSSZQGTXUMMJS-UPMOFZQHSA-N	787.815	3.021	0	1	KGAF	
CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3	587773556	ZNYKRIQTFWTTSB-OLXKUKDPSA-N	546.393	3.408	0	1	KGAF	
O=C(COc1ccc(I)cc1)N[C@H]1CC[C@H](NC(=O)COc2ccc(C3(C(F)(F)F)NN3)cc2)CC1	621476172	ZTRTVPILXQGBBH-IYARVYRRSA-N	618.394	3.116	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12c1ccsc1C(=O)c1ccsc12	961792534	YXPJCPGYJPQBPH-JYUFKMNQSA-N	571.680	3.338	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12c1ccccc1C(=O)c1cc(N)c(Cl)cc12	962047276	UFWDMJHXIUDGTB-DTKZEWQESA-N	609.082	3.450	0	1	KGAF	
O=C(CCC(=O)N1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1)NCCCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1911574264	LGNHFZATSNUGSF-MGBGTMOVSA-N	871.960	3.291	0	1	KGAF	
CN1C[C@@H](NC(=O)NC2(c3ccccc3)CCOCC2)CCC[C@H](C(=O)N(C)Cc2cccnc2)CC1=O	2356302059	KWFIWYXVLPPDNW-ZCYQVOJMSA-N	521.662	3.062	0	1	KGAF	
COC(=O)[C@](O)(C[C@@H](C)CCCC(C)=CCCC(C)=CCCC1=CCN(CC(=O)O)C1=O)[C@@](C)(O)C(=O)OC	2356466666	PBGOFPAIXNMCGP-PWUSVURUSA-N	551.677	3.317	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)O[C@@H]1CO	2356480832	TZFLXDBCBUACKU-FNKCZWRUSA-N	795.020	3.135	0	1	KGAF	
COc1ccc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@H]3CO)cc2OC)cc1O	2356574358	XFPDUVHKNFKREM-LIIDCPKUSA-N	586.634	3.034	0	1	KGAF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(COC(C)=O)[C@]3(OC(C)=O)[C@H](O)C[C@@]21C)C(C)C	2356633253	RHVLTXUOZDWYNE-ZTKSFPTKSA-N	592.770	3.057	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@H]4O[C@@H](O)C[C@@H](C)[C@H]4[C@@]3(C)CC[C@@]23C[C@@]32CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@H]12	2356636091	VBAWUAZSNLINMS-JLCUNTKMSA-N	592.770	3.145	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCN1CCOCC1	2356761605	RGHCLLCINIRVHU-QIAHQPDOSA-N	610.752	3.138	0	1	KGAF	
COc1cccc([C@@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)[C@@H]2COc3ccccc3O2)c1	930880	ASXFMHLHOUIKCO-NSOVKSMOSA-N	537.657	3.186	0	3	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1F	61921752	FEPFVQGWSVEBSO-LPMFXHHGSA-N	509.376	3.367	0	3	KGAF	
COC(=O)[C@@]12C[C@@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2	95605366	RIHXDIAFRSMUEM-IIMAJNMQSA-N	553.656	3.146	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(N)=O)ccc1O2	768100	UUFPADLXWOPZKT-NOZRDPDXSA-N	521.614	3.077	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@@H]2CC(=O)O)cc1	26176512	NLHZYYLMKDAOCA-FQEVSTJZSA-N	561.085	3.237	0	1	KGAF	
CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)[C@H](C)CC	27524326	HQFOINUBSRTORQ-XCUVIRGDSA-N	573.772	3.459	0	1	KGAF	
Cc1c(CN(C)C[C@@H](O)c2ncc[nH]2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12	28822546	NNSBITUOICJJCW-GOSISDBHSA-N	500.024	3.380	0	1	KGAF	
COc1c(N2CCC[C@@H](N(C)CCN3C(=O)C(=O)c4cc(F)ccc43)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	64454581	XQPVMRWAXMNZAC-GOSISDBHSA-N	580.588	3.452	0	1	KGAF	
CC(C)(C)N(C(=O)[C@H]1CSCN1C(=O)[C@H]1CCC(=O)N1)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	71333111	NCVRPJCPBRDPMA-ACJKVQTHSA-N	598.810	3.234	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccccc1)C(=O)N2	82166585	ZEIODLFJEUGKAX-VCTRFXNDSA-N	530.669	3.174	0	1	KGAF	
CNC(=S)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21	82181970	BRXCDTYJSXRIDR-QHCPKHFHSA-N	516.708	3.360	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)C(C)C)[C@@H](OC(=O)c4ccccc4)[C@]2(COC(=O)C(C)C)[C@H]1OC(C)=O)[C@H]3OC(C)=O	95919085	TYLUOCMJAUPHRG-QZMXWJRGSA-N	704.766	3.093	0	1	KGAF	biogenic,in-vitro
O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCC1CC1	101394056	YUZWKYFHKYQPMO-UHFFFAOYSA-N	519.598	3.356	0	1	KGAF	
NC(=O)C12CC3C[C@@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@@H](C3)C2	101676354	AKWMGLFHWVBCBK-GBTGGZKXSA-N	619.792	3.044	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)CSC(=S)c4ccccc4)CC3)nc(NC[C@H](C)O)c2cc1OC	105115218	GSQCETDQODVLKL-KRWDZBQOSA-N	541.699	3.197	0	1	KGAF	
COc1ccc(CCCC(=O)N[C@H]2CCN(c3nc(N[C@@H]4CCCCNC4=O)c4cc(OC)c(OC)cc4n3)C2)cc1	105131721	YTTOWOLSLBRKES-XUZZJYLKSA-N	576.698	3.454	0	1	KGAF	
CCN(CC)CCCNc1nc(N2CC[C@H](NC(=O)c3ccc4[nH]nnc4c3)C2)nc2cc(OC)c(OC)cc12	105133294	CZCSKNAGLNEGTD-IBGZPJMESA-N	547.664	3.071	0	1	KGAF	
CC[C@H](NC(=O)NC)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149183286	NNACJEVDIMYBDU-CVAIRZPRSA-N	521.588	3.127	0	1	KGAF	
CCCNC(=O)CCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC	169343971	SKBPKTPNSQVRFQ-FGYVJHOESA-N	918.176	3.480	0	1	KGAF	
O=S(=O)(c1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1)N1CCOCC1	587107923	FJZJVLWZYQNTIH-IBGZPJMESA-N	544.577	3.128	0	1	KGAF	
CCCOc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Br	587282457	MXBFDKJUHDSTOH-CVIZDBQZSA-N	659.482	3.189	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Br)cc(OC(F)(F)F)c2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289232	NNFMDCBKVVVMHM-IWSDUILQSA-N	701.397	3.004	0	1	KGAF	
CCC[C@@]1(c2cc(Br)ccc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289479	FDGWKDDDQGMKSW-YQEJNGIQSA-N	661.473	3.493	0	1	KGAF	
COc1ccc([C@@]2(Cc3cccc(F)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587293198	GHCSFYWHKMCHNH-NVGCTPTOSA-N	660.647	3.182	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@@H](c4ccccc4)Oc4cc(O)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316528	RPCTVVOUZITEHT-UGQLMKJASA-N	656.640	3.021	0	1	KGAF	
COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587762661	ZDZSAFLWVPSSAS-FWYXIZJBSA-N	589.462	3.435	0	1	KGAF	
COC(=O)[C@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12NC1(CC1)Cc1ccc(Br)cc12	961314894	AYGHMZCOOUOYBN-PIKZIKFNSA-N	583.483	3.440	0	1	KGAF	
CCOC(=O)[C@]1(c2c(C)cccc2Cl)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961779668	HAHCNUYHDXQSKP-ZBKIVJSUSA-N	578.065	3.147	0	1	KGAF	
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(CCO)CC3)cc2OC)n1	1772573332	YNVMLBKUQQKXLE-UHFFFAOYSA-N	611.147	3.417	0	1	KGAF	
CCOC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(OC[C@H]1O[C@@H](c2cnc3c(=N)nc[nH]n23)[C@](C)(F)[C@@H]1O)Oc1ccccc1	1772630544	CZBPDBQAQNDQLM-WQEFHMGUSA-N	614.571	3.034	0	1	KGAF	
COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccccn4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2N(C)C)CC[C@]314	1772647361	CPBYUNFRELRSKI-VTWUTLEZSA-N	630.767	3.240	0	1	KGAF	
COc1ncc(-c2cc(O[C@@H]3CCN(Cc4ccccc4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O	1857652466	OUGUUEGNSCKSFE-LJQANCHMSA-N	508.604	3.064	0	1	KGAF	
COC(=O)[C@@H]1C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]2[C@@]2(C)CC[C@@]3(O)OC(C)(C)[C@@]12O3)C(=O)OC4	2356323468	LKZIYLRVFOWRAZ-CIPZIGNXSA-N	502.560	3.187	0	1	KGAF	
CCN1C[C@]2(CC)[C@@H]3C[C@H]4[C@H](OC(C)=O)[C@@]56CC[C@@H](C[C@]5(O)[C@]3([C@@H](OC)C[C@H]2O)[C@@H]41)[C@@H]6OC(=O)c1ccccc1	2356356226	YROYERYZKWCGSI-DHLRZWMRSA-N	553.696	3.191	0	1	KGAF	
CO[C@@H]1[C@H](OC(=N)O)[C@H](O)[C@@H](Oc2cc(C)c3oc(=O)c(NC(=O)c4ccc(O)c(CC=C(C)CO)c4)c(O)c3c2)OC1(C)C	2356491146	DLSAJECIZNQXHR-RRYSNUMESA-N	628.631	3.014	0	1	KGAF	
CO[C@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@H](C2)[C@@H](O)C[C@@]2(O)[C@@H]4[C@@H](OS(=O)(=O)O)[C@@H](O)[C@@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)[C@H](OC)[C@@H]1O	2356672543	NMRPSKYFDVMQGT-IIJKFYDOSA-N	692.909	3.095	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](NCCc1ccccc1F)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2	788269	FTYZJVUCQOPDPP-FTJBHMTQSA-N	536.648	3.261	0	1	KGAF	
COc1ccc(CCN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1OC	4173195	IMFNWLQTINMCEX-MUUNZHRXSA-N	614.747	3.493	0	1	KGAF	
COC(=O)C[C@](O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4	15267594	PWVLSBZKROUYKM-WNOSTQBWSA-N	529.630	3.466	0	1	KGAF	biogenic
CN(C)C(=O)C[C@@H]1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1	26179939	ZNSSDWNRJIFALT-JOCHJYFZSA-N	588.155	3.240	0	1	KGAF	
CC(C)COC[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1	26658704	BRDWSYKDGOVQJG-MUUNZHRXSA-N	549.653	3.460	0	1	KGAF	
Cc1ncc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)N[C@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1	27208576	SRWAUGQKOQDHHG-OAQYLSRUSA-N	656.574	3.113	0	1	KGAF	
NC(=O)C[C@H](NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	28761728	UEDNQLLZQOYYJJ-OHSXHVKISA-N	595.589	3.056	0	1	KGAF	
CCOC(=O)[C@@H]1CCCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4cc(C)ccc4C)cc3c2=O)C1	34138817	MKUYDALUVKXYHK-LJQANCHMSA-N	525.627	3.385	0	1	KGAF	
COC(=O)C(C)(C)[C@@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	43014332	SMPLMPJVQOYTOJ-VSFTXHECSA-N	544.612	3.379	0	1	KGAF	
COC(=O)CN1C(=O)N(C[C@H](CN2CCN(c3ccccc3)CC2)OC(C)=O)C(c2ccccc2)(c2ccccc2)C1=O	73141852	ODMZFLFAHPXOPZ-LJAQVGFWSA-N	584.673	3.121	0	1	KGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC	82218888	DYWKRJNQBJTUMC-JLMWRMLUSA-N	505.011	3.087	0	1	KGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1	82236758	AVISXFNDOXPNBM-RPWUZVMVSA-N	527.065	3.209	0	1	KGAF	
COC(=O)C(F)(F)Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC	84615415	JNDKKGXIAUYVAO-CMDGGOBGSA-N	501.504	3.484	0	1	KGAF	
COCCNC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1	95548745	GBKYDIXEEGJKTC-UHFFFAOYSA-N	741.228	3.458	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)C)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95551521	WMFZJOPQQREBNL-HNMWVKFASA-N	731.965	3.469	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(N)=O	95616066	SHJLXMWODYAZLK-JKHVPLMQSA-N	834.035	3.026	0	1	KGAF	in-vivo
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C	95680250	VBAUAYUAGSDNTR-BSRJHKFKSA-N	558.623	3.392	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1	95776293	CAYVERVTSCJBAC-DUXAABNJSA-N	691.873	3.337	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95833768	SRMOBIZRJZUISC-DCLXLUIPSA-N	546.690	3.066	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95860223	UUDWFZMIZJDDQS-FUMQJTLXSA-N	585.683	3.476	0	1	KGAF	
O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2	95901840	ZUSAVEKAEPAMKG-VPCZVLKOSA-N	513.594	3.232	0	1	KGAF	
CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CN(c3nccs3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103263869	DZXOOYSFVJTDQH-XIAWMOHYSA-N	551.635	3.120	0	1	KGAF	
NC[C@@H](O)CNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1	117190235	NIPFKWWYWSLEKB-GSVOUGTGSA-N	521.833	3.344	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1	148681033	UZMSYDMWVBDKEM-PUHATCMVSA-N	620.555	3.211	0	1	KGAF	
CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)cc2C1	167964504	KSSUCEGOJKECCV-UHFFFAOYSA-N	549.595	3.070	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2c[nH]cn2)[C@H](C)[C@@H](O)[C@]1(C)O	169296208	WYINVEQUECXPKR-GEPFGPCZSA-N	844.097	3.304	0	1	KGAF	
COc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Cl)cc4F)CC3)C2)c(Cl)c1	211073891	TYRHHAXPGPFWOM-APWZRJJASA-N	581.453	3.183	0	1	KGAF	
COCCN1CCN(c2c(-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)c(-c3ccc(F)cc3)nn2C)CC1	220902991	HIHOOJUPDIVDAM-UHFFFAOYSA-N	573.608	3.491	0	1	KGAF	
CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O	238745445	NKBHDXJJPQYANN-WLLWUNFVSA-N	812.018	3.112	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)[C@H](C)NC(=O)CC=C[C@@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)CC=C[C@H]2C)cc1	253981576	GKKIPFMPCBTSQL-OZNSBHMRSA-N	689.853	3.067	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)[C@@]45C[C@H]6C[C@@H](O)C[C@@H](C4)N65)cn3)nc2n1C1CCCC1	261123569	JXCBYPLGNXTQRX-CZZWREAISA-N	515.618	3.310	0	1	KGAF	
O=C(N[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)c1ccccc1O	299826134	FKQAJONEHXBWAI-DXIQSLLYSA-N	596.438	3.063	0	1	KGAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)O)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586909762	MDZPDWHJNRJZCV-OIPFKYEESA-N	616.733	3.207	0	1	KGAF	
C[C@]1(c2ccccc2OC(=O)c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587307147	LOKWUJSJESHFIE-KQIFFABSSA-N	656.640	3.031	0	1	KGAF	
COc1ccc(-c2nc(C)c([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1	587318337	QHNBRJWGXXMKLE-RIMUMAFDSA-N	663.701	3.252	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(c1ccccn1)C(C)(C)C	961955972	XELNHHCJAPZIOV-SAGWHXFDSA-N	514.626	3.063	0	1	KGAF	
CCOC(=O)c1ccc([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c(OC)c1	963706676	WXIOPQKFXKUAHO-KYPHJKQUSA-N	518.566	3.075	0	1	KGAF	
Nc1ncnc2c1[nH]c(=NCc1ccc(Cl)cc1)n2[C@@H]1O[C@H](COCc2ccc(C(=O)Oc3ccc(F)cc3)cc2)[C@@H](O)[C@H]1O	1857601681	FLCTUUHJVDMVRI-CTDWIVFPSA-N	635.052	3.290	0	1	KGAF	
CCCC=Cc1ccc(CN2[C@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1	1857608349	ZASHOVILKZFCPN-AREMUKBSSA-N	545.706	3.053	0	1	KGAF	
COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)C3CCOCC3)c2=O)c1F	1857630715	CFCSFYDCTIQETN-NRFANRHFSA-N	503.521	3.214	0	1	KGAF	
CNCN[C@](O)(CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@H](C=C(Cc4ccncc4)C4(CCCC4)[C@@H]3CCCCCC13CCCC3)C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O	2356292794	JGOPEDJVDMFVCO-HENUGFAZSA-N	811.999	3.118	0	1	KGAF	
CCCC(=O)NCCCC[C@@H]1NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)NC1=O	2356335253	WURSEHDWECCEJW-YSQPWAAKSA-N	982.322	3.458	0	1	KGAF	
CC(C)[C@@H](C)[C@H](O)[C@H](O)[C@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]21C)[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@](C)(C(=O)O)[C@@H]1CC3	2356651645	VFUFRGOQLXTACJ-SSRVUKFRSA-N	652.866	3.245	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@]56O)C2)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1	2356738631	PLEIFDPJRQVQHU-NUHVETEDSA-N	794.932	3.148	0	1	KGAF	
CCOC(=O)C1=CC(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)CCCCO)O3)O1	2356852629	QRQCMMAXQXPBJM-NJDXOATJSA-N	601.696	3.456	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@H](C)c1nc(SCC2CCCCC2)c(C(N)=O)n1C	28261772	NIISJDRPVYPZMB-QRWLVFNGSA-N	615.640	3.343	0	1	KGAF	
Cc1cc(C)c(C(C)(C)CC(=O)OC[C@H](CO)OCn2cnc3c(=O)[nH]c(N)nc32)c(OCc2ccccc2)c1	29391522	YPOJXKNDNHTGHB-NRFANRHFSA-N	549.628	3.144	0	1	KGAF	
N[C@@H](CC(=O)O)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc(Cl)cc1	72118695	ZTNINNKVKQSNBL-GMAHTHKFSA-N	553.999	3.475	0	1	KGAF	
COc1cc(N2CCN(CCS(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	72177233	UCAMAKXQBMFBLP-UHFFFAOYSA-N	542.065	3.364	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O	95555495	JTVNFBAUSZIXOH-NVQRDWNXSA-N	595.526	3.010	0	1	KGAF	
COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	95615998	OQQLWHSEFACXNN-SDSYWWGPSA-N	712.833	3.407	0	1	KGAF	
COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1	95699683	UASLWQYOELVMOC-KYTVRQNUSA-N	564.726	3.352	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1	95700706	URQNQCCFRRMTHQ-ZWFMAHFUSA-N	507.631	3.357	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1	95754203	SNIGNKPVDZVDAT-DDFCPOBKSA-N	645.800	3.274	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@@H]1CN(C)S(C)(=O)=O	95835998	ICZDQWJYFSSVKG-WHSLLNHNSA-N	572.606	3.461	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1	95860376	QUHWMHIEAURXFS-WENCSYSZSA-N	601.747	3.337	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@H]2O3)cc1	95903043	SPGVKSWBRQENOP-MDRHQERFSA-N	509.481	3.402	0	1	KGAF	
CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](CS(C)(=O)=O)CC3)n2)CC1	100628629	NQDDYGCYNZIMTN-OYRHEFFESA-N	510.664	3.104	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1	104348399	UDVOLEUKPPPKKO-SVBPBHIXSA-N	593.725	3.082	0	1	KGAF	
O=C(c1nn([C@@H]2CCCN(CCc3ccccc3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112940910	PRANHWURGNZBDG-JOCHJYFZSA-N	520.655	3.189	0	1	KGAF	
COc1ccc(Nc2ncc([C@H](O)c3cc(Br)ccc3S(=O)(=O)N(C)C)cc2-c2nc(C)nc(N)n2)cn1	113238545	SZLZULNMXXMZDF-NRFANRHFSA-N	601.487	3.066	0	1	KGAF	
CC[C@@H](C)c1cc2cc3c(c(O)c2c(=O)n1C)-c1c(O)c2c(c(OC)c1CC3)O[C@H]1[C@@H](C2=O)[C@@H](O)C=C[C@H]1O	136827849	TYKMOHZJXOSHLY-OVVNZEDYSA-N	533.577	3.089	0	1	KGAF	
C[C@H](n1nnnc1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	138721604	UXMTUWJSIYCJBD-BVZFJXPGSA-N	577.562	3.075	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)C(C)(C)C)C(C)=C1C3(C)C	169341201	FXCJLSKCSAHDBV-ZQRPHVBESA-N	855.931	3.294	0	1	KGAF	
O=C(CS(=O)(=O)Nc1nc2ccc(Cl)cc2s1)[C@H]1C(=O)N2C(=NS1(=O)=O)Sc1cc(Cl)ccc12	169717017	YCASXCGUAZIQMW-HNNXBMFYSA-N	577.474	3.121	0	1	KGAF	
CO[C@@H]1CC/C=C/c2cccc(c2)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C	200309110	FLZFOCXCNGEIHF-HEPDUKFXSA-N	634.774	3.257	0	1	KGAF	in-vitro
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CC(=O)N3CCC3)no2)cc1C#N	202707523	IVCQFNXBDYXVSJ-QFIPXVFZSA-N	521.599	3.201	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2C[C@]3(OC2(C)C)[C@H](C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(=O)c2cccnc2)[C@@H]1OC(=O)c1cccnc1	238757626	YRROWEYLEXCJHT-AQWNWVQXSA-N	638.670	3.248	0	1	KGAF	
COC(=O)[C@@]12CC[C@]3(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]4([C@H](C)O)COC(=O)C=C[C@H]34)[C@@]1(C)CC[C@@]1(C)CC=C(C)C[C@]12O	255231115	MAASNULAYUTHCM-FDKGDQCOSA-N	574.711	3.242	0	1	KGAF	
CC(C)[C@@H]1C(=O)N2CCC[C@]2(O)[C@@H]2O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@@H]4N(C)C3)(C(C)C)CN21	261170646	SXABZWSEWJTRJP-VQSKOJNGSA-N	626.596	3.276	0	1	KGAF	
CC[C@H](C)C(=O)O[C@@H]1OC[C@@]23[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@H]2CC(=O)[C@@H](c4ccoc4)[C@@]2(C)CC(=O)[C@H]13	276935310	PGTAYRVRANEPEM-WGBHGLMFSA-N	658.741	3.111	0	1	KGAF	biogenic,in-vitro
COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC	299883518	RLUIUDXFUZTHEN-MIZPHKNDSA-N	536.069	3.274	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	299886028	WLPNGRABPMTMEB-HJDXNIFNSA-N	506.640	3.035	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc([C@@H](N)N=O)cc3[nH]2)NC(=O)OC(C)(C)C)cc1	586931748	CJKBFUAYONZERA-MBSDFSHPSA-N	572.692	3.314	0	1	KGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(Br)cnc(Cl)c4[nH]3)c2c1)N1CCOCC1	586956589	DQCVWXARXDPCES-UHFFFAOYSA-N	524.784	3.316	0	1	KGAF	
C[C@]1(Cc2cc(Cl)ccc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283021	BGJSWQJFOLGPNT-VYXARDAWSA-N	619.450	3.204	0	1	KGAF	
C[C@@H](Cc1ccc(C(C)(C)C)cc1)[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310098	FNSUEAJUDYGGBO-RGKMFKHUSA-N	620.695	3.441	0	1	KGAF	
C[C@@H]1C[C@@H](c2ccccc2)C[C@@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587314566	ZZLOZMPONLRANV-VZLNCMEBSA-N	604.652	3.239	0	1	KGAF	
CCc1oc2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2c1C(C)=O	587316980	SENQOUDVPGXKDF-YHVKRWFOSA-N	646.645	3.323	0	1	KGAF	
COc1cc2c(Nc3ccc(N4CCN(C)[C@@H](F)C4)cc3)ncnc2cc1O[C@H]1CO[C@@H]2[C@@H](F)CO[C@H]12	1772579086	XJJAPLKPKZLYTN-ILVLUGCNSA-N	513.545	3.313	0	1	KGAF	
COc1cc(Nc2nc(C3=CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc(N3CCOCC3)n2)cc(OC)c1OC	1772606658	XLOQXJXNJBJUGN-UHFFFAOYSA-N	582.683	3.264	0	1	KGAF	
CNC(=O)[C@@H]1c2nc(C3CCC(NC(=O)COC)CC3)nc(-c3ccc(F)cc3OC3CC3)c2N[C@@H]1C	1772643198	HAALYNAEANYYCT-HLISJGAQSA-N	511.598	3.256	0	1	KGAF	
COC(=O)CN(c1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc12)S(=O)(=O)c1ccc(NC(C)=O)cc1	1857595545	DUPJJLGYFOKHCJ-UHFFFAOYSA-N	696.760	3.493	0	1	KGAF	
CC(=O)O[C@H]1C(C)=C[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@@H](OC(C)=O)[C@@H](C)C=CC(C)(C)[C@H](O)[C@H]1O	1857648580	JWIIZCDVTBLJKY-JIRPVGPESA-N	558.668	3.363	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)cc(CCCO)c1O	2356351184	RXYFETOOCVXQKM-BTYSJIOQSA-N	508.567	3.205	0	1	KGAF	
C[C@]12C[C@@H]3O[C@@]45OCO[C@@H]4CCO[C@H]5O[C@@H]3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	2356491510	KMLVLRFENCOQRL-JDFBPXOHSA-N	514.615	3.373	0	1	KGAF	
CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H](O)[C@H]2C[C@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@H]2C(=O)O[C@H](C(C)=C[C@@H]2CC[C@H](O)[C@H](O)C2)[C@@H](C)[C@@H](O)CC1=O	2356497380	LSYLBCMNBQURNP-JIAFXWGXSA-N	763.966	3.165	0	1	KGAF	
C[C@@H](C=C[C@H](C)[C@@H](C)COS(=O)(=O)O)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356545784	NTBUNKCCGAKWEX-TXLTWFAWSA-N	544.751	3.347	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@]3(O)[C@](C)([C@H]2CC(=O)OC)[C@@]24CC[C@]5(C)C(=CC(=O)O[C@@H]5c5ccoc5)[C@@]25O[C@](C)(O[C@H]5[C@]13O)O4	2356602821	MPHOFXNCVDRQLR-RTWGBLEVSA-N	640.682	3.164	0	1	KGAF	
COc1ccc(C[C@@H]2NC(=O)[C@]34OC(=O)OC=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]3[C@H](O)C(C)=C(C)[C@@H]24)cc1	2356688281	UKXQRSOMKIGRCJ-ZTHCUQEJSA-N	525.598	3.001	0	1	KGAF	
COC(=O)C[C@]1(C(=O)O[C@@H]2C(OC)=C[C@]34CCCN3CCc3cc5c(cc3[C@H]24)OCO5)CCC(C)(C)O1	2356740373	CKBBXOLKVXFLSX-ZBVBGGFBSA-N	513.587	3.236	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H](OC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@@H]2C2=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@H]1O	2356777348	SWZMTTVYUGMJST-ABWHTLDWSA-N	793.004	3.382	0	1	KGAF	
CC1=CCc2cc(OS(=O)(=O)O)c3c(c2S(=O)(=O)O)[C@@H](O)[C@@](C)(CCCC(C)=CCC1)[C@@H](O)O3	2356786815	BCBFZBVLLOSASF-BHIFYINESA-N	518.606	3.265	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@@H](CCc2ccccc2)NC(=O)CN(C)C(=O)[C@H](CCc2ccc(O)c(Cl)c2)NC1=O	2356839416	LUFQICSUKUWVRP-NZTSYMNLSA-N	876.452	3.234	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H](O)[C@H](C)O[C@@H]1[C@@]1(C)C(=O)C2=NC1=CC1=NC(=CC3=NC(=CC4=NC(=C2)C=C4C)[C@@](C)(OC(C)=O)C3=O)C(C)=C1	2356867535	WSSYAYGHKAICGS-CGMIRLAESA-N	626.666	3.183	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	66139581	LZNPRJDEOAAYQM-YGKZAACZSA-N	550.616	3.323	0	3	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	758407	QIZXNKGDKVJVOB-SVBPBHIXSA-N	591.709	3.140	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(OC[C@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1	9132610	YUTZNAKQBPZDHU-LPHOPBHVSA-N	597.575	3.074	0	1	KGAF	
O=CN(O)[C@H](CCN1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1	13471948	ZOYPENCXBQHGNW-QGZVFWFLSA-N	518.510	3.090	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	26173448	HMADXAQGJPJKOM-AWCRTANDSA-N	630.742	3.344	0	1	KGAF	
CC(C)C[C@H](N[C@@H](CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	29339093	FYUUFFFGPVCJOK-MBEDZMRZSA-N	660.768	3.300	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)OC(C)(C)C	29571165	GZBTUYAWGJLZRH-GWMMUDDPSA-N	617.740	3.033	0	1	KGAF	
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C	40525907	CTXABLDXCRFKKK-PSELDJGJSA-N	540.790	3.148	0	1	KGAF	
COc1ccc(CN[C@@H]2C[C@@H](N(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	40935690	IUSFFNDPSOJVFY-ACIOBRDBSA-N	506.569	3.201	0	1	KGAF	
O=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)N1CCOCC1	49777092	YPYXOVKGYMOVMI-UXSWERMXSA-N	577.071	3.263	0	1	KGAF	
CCS(=O)(=O)CCO[C@@]12COc3c(F)ccc(F)c3[C@]1(S(=O)(=O)c1ccc(Cl)cc1)CC[C@@H](O)C2	71340929	IRICAERGQVJEQW-UZFJHSOTSA-N	551.029	3.415	0	1	KGAF	
CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1	82236399	HILIHQLVMDWEOY-RPBOFIJWSA-N	526.703	3.219	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2OC(=O)N3C)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H]2OC(=O)O[C@@]21C	95535675	UOVZFCNFVZZMHN-HLKZHTFHSA-N	772.930	3.269	0	1	KGAF	
CCCNC(=O)N1CC2(CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95865681	FSJKNJBLFTWQIV-VWLOTQADSA-N	570.712	3.387	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H](C[C@@]1(C)[C@@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1	95909388	JPFTWOXTEMZXOG-KKDMGYRRSA-N	592.682	3.456	0	1	KGAF	biogenic,in-vitro
CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C	96904583	FWJIXHPEYRBPID-AMEOFWRWSA-N	649.789	3.084	0	1	KGAF	
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C3=CN(C)C=CC3)C(C)(C)S[C@H]12	100021488	ZXLDMCPUFGBCSR-AWRGLXIESA-N	587.054	3.241	0	1	KGAF	
O=C(NCCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1)NCc1cccnc1	103247736	TVGQCHDNCGTBJB-UHFFFAOYSA-N	539.743	3.060	0	1	KGAF	
C/C=C(\C)[C@H](CCN1CCC2(CC1)C[S@](=O)c1ccccc12)CN(C)S(=O)(=O)c1cn(C)cn1	103274852	PUBVOKHPVKINPE-BOUYHRLSSA-N	504.722	3.168	0	1	KGAF	
C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1)c1ccccc1	104332225	JEPVOSIJQBCPEB-NUZLPUNMSA-N	570.690	3.409	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1	104372307	SMXSSSSAYXYTOR-RCXJIHSJSA-N	552.741	3.268	0	1	KGAF	
COCC(=O)N1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc(OC)c(OC)cc3n2)CC1	105124611	UPUHJXVYQMGQOD-UHFFFAOYSA-N	548.688	3.409	0	1	KGAF	
CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O	169313708	RNGBIRVCMGFLJR-QMWLYMBLSA-N	542.673	3.246	0	1	KGAF	
N#Cc1ccc(-c2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1F	205403924	LONYGERIAVPFRY-GJZUVCINSA-N	535.620	3.410	0	1	KGAF	
CN(c1ccccc1)S(=O)(=O)c1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]c1=O	207831978	UOUYQDXRJPWSRX-UHFFFAOYSA-N	506.519	3.301	0	1	KGAF	
COc1ncc(-n2nc(C)c3c2C(=O)N(c2cc(C)c(=O)n(C)c2)[C@H]3c2ccc(Cl)cc2)c(OC)n1	220139022	FUOUPXXFTDVPGM-FQEVSTJZSA-N	506.950	3.398	0	1	KGAF	
CC(C)[C@H]1Oc2ccc(cc2)/C=C/NC(=O)[C@@H]([C@@H](O)c2ccccc2)NC(=O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C	238781559	YCOHIMQJGPGODE-KTHPELLQSA-N	584.717	3.067	0	1	KGAF	
C/C(=C/CC[C@](C)(O)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@H](O)C[C@]12C)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	255234613	MJAUJWRRQODXKO-KSJKDSBCSA-N	638.883	3.297	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128179	JKMZAAUHDCLVSJ-DZUOILHNSA-N	872.258	3.359	0	1	KGAF	
C[C@H](Oc1cccc(C(F)(F)F)c1)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288078	DRXJTXCCJNXFNO-HEBZQWRLSA-N	648.583	3.141	0	1	KGAF	
CCCCCOc1ccc([C@@]2(CCC(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587308055	MPJRKMQRSVUNGF-APFQIPFXSA-N	680.703	3.225	0	1	KGAF	
CC(C)C[C@@]1(CCc2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310752	LJCSGJSSELHLQM-HJSWHDQHSA-N	606.668	3.314	0	1	KGAF	
CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c(=O)c3ccccc23)c(O)c1	587668762	DPVLMCDCZMHVPO-UHFFFAOYSA-N	575.691	3.240	0	1	KGAF	
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1ccc2ccn(CC3CC3)c2c1=O	653869212	BKGYFYLLXNQOKL-CPKNVVOOSA-N	580.632	3.405	0	1	KGAF	
CN1CCc2c(Br)cccc2[C@H]1c1ccc(C(=O)NCCOCCOCCC(=O)O)cc1	963289270	LJBULFWUOQTZCC-HSZRJFAPSA-N	505.409	3.264	0	1	KGAF	
COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CCC[C@@H](N1CCN(C)CC1)C2	1772597708	FLTLUXCGVBUQLQ-TZLNSBNCSA-N	552.123	3.465	0	1	KGAF	
COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccoc3)cc2NC1=O	1772624057	OLOCGZOGJDSLFQ-OAQYLSRUSA-N	550.568	3.297	0	1	KGAF	
CC[C@H](C)[C@@H]1NCc2ccccc2CCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O	1772646610	FHULYONJTIYIJE-ABMRFVCESA-N	506.691	3.218	0	1	KGAF	
COC(=O)/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(N[C@H](C(=O)OC3CCCCC3)C(C)C)Oc3ccccc3)O2)c(=O)nc1O	1772649993	OBJVVVKBLIUSHM-NVRNFKHKSA-N	649.634	3.477	0	1	KGAF	
Nc1ncc([C@@H]2CC[C@H](O)[C@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1	1772651720	KKDVTIQSRCNFLZ-NQSQPLHSSA-N	610.399	3.061	0	1	KGAF	
CC(C)OC(=O)C(C)(C)N[P@](=O)(OC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1	1772652234	CTGZHGPOFGJNKT-QBKXETBNSA-N	565.539	3.364	0	1	KGAF	
CCOC(=O)C1=C(CN2CCOCC2)N=C(c2ccccn2)N[C@H]1c1ccc(F)cc1Br	1772657364	MMVMLQCBLLOBCF-NRFANRHFSA-N	503.372	3.224	0	1	KGAF	
C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C(F)(F)F)ccc4n[nH]cc24)C3)CC1	1911579769	NOFQLYDUNNIVTE-SFHVURJKSA-N	570.620	3.242	0	1	KGAF	
CC1=CC=CC=CC=CC=CC[C@H]2C[C@H](O)C[C@@](O)(C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](C)[C@@H](C(C)C)OC1=O)O2	2356327711	HBOLDVSXCKYZJZ-YQOHTEONSA-N	738.956	3.031	0	1	KGAF	
CC1(C)C[C@H](OC(=O)c2ccccc2)[C@@]2(CO)[C@@H](C1)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@@H]5OC[C@H](O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356477760	GRNFGBBADZIGAQ-BACYFRCRSA-N	873.090	3.235	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCCN3CCOCC3)c(=O)cc1[C@H](NC(C)=O)CC2	2356618091	FLPQYJGOFHDAHX-VPUSJEBWSA-N	642.819	3.235	0	1	KGAF	
O=C(O)[C@@H]1[C@H](C[C@]23CCCC[C@@H]2CNc2ccccc23)c2cc(O)c3c(c2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)CC[C@]1(O3)O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356774876	FESXGWGVIXZQPR-LSMHVWCNSA-N	808.885	3.447	0	1	KGAF	
Cc1ccccc1-c1ccc(CN2[C@@H](C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1	72101866	JTWSIHYVPMTSRJ-NRFANRHFSA-N	519.627	3.458	0	3	KGAF	
O=C1NCN(c2ccccc2)C12CCN([C@@H](c1cccs1)c1nnnn1-c1ccc3c(c1)OCCO3)CC2	72137895	VUJNCNZUOLQQPV-DEOSSOPVSA-N	529.626	3.013	0	3	KGAF	
CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	758408	QIZXNKGDKVJVOB-KAYWLYCHSA-N	591.709	3.140	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(N)=O)ccc1O2	768080	RDAZMQNGPDUTTI-AZGAKELHSA-N	534.657	3.424	0	1	KGAF	
COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(-c3ccc(F)cc3)nn2)CC1	8254411	JMZLLPMVWGNHBZ-QTJGBDASSA-N	504.610	3.152	0	1	KGAF	biogenic
CC(=N)N1CCC(Oc2ccc(N(Cc3cc(-c4cccc(C(=N)N)c4)no3)S(C)(=O)=O)cc2)CC1	13487645	UXZHSOPGBUGSOZ-UHFFFAOYSA-N	510.620	3.432	0	1	KGAF	
COC(=O)CCc1cccc(Oc2ccc(CCNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)cc2)c1	26566536	MVPUFWXTTFQLAE-QFIPXVFZSA-N	513.591	3.012	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1	43322581	FYGQEHBLVRFZSS-YIDCRJTOSA-N	608.732	3.298	0	1	KGAF	
CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](OC)C(=O)NC2CC2)c1	49771169	MEKGAXBEGHWXAG-GMQQYTKMSA-N	575.653	3.449	0	1	KGAF	
CC(C)(C)C(=O)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1	72107505	ANFUSMBDGYHMIS-AREMUKBSSA-N	516.568	3.390	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C	95680627	QRICJNQKSXKMBF-YRNRMSPPSA-N	564.652	3.453	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C	95692915	WKDBULKSLWTRKP-PBDKAQRYSA-N	524.662	3.453	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95819540	XMJORTYFQKAEEV-ISJBWFOZSA-N	524.662	3.067	0	1	KGAF	
COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@H]1CCCC(=O)[C@H]13	96017937	HMSNLNAQKOGORB-VMOYKJEISA-N	530.577	3.114	0	1	KGAF	
CN[C@@H](Cc1ccccc1)C(=O)N(C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CCCCNC(=O)/C=C/c1ccc(O)cc1	96130862	IHDGRMXKGXPBRQ-ZOLDTVAHSA-N	853.974	3.309	0	1	KGAF	
Cn1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)c(N)nc1=N	101113912	ZJNOIFBMPBFPIS-UHFFFAOYSA-O	506.594	3.287	0	1	KGAF	
CCN(CC)CCCn1c(=O)/c(=C\c2ccccc2O)s/c1=C1\C(=O)Nc2ccc(Br)cc21	101747859	BUDOKQUDPDOSSB-JLQGLPOOSA-N	528.472	3.090	0	1	KGAF	
Cc1cn([C@H]2C=C[C@@H](COP(=O)(N[C@@H](C)C(=O)OC3CCCCC3)N[C@@H](C)C(=O)OC3CCCCC3)O2)c(=O)[nH]c1=O	103279760	OQVKAYLZUROXFQ-NVXDSCFRSA-N	610.645	3.131	0	1	KGAF	
CN(C)CCOCCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	104962163	GWRRBELYXFGLAE-JOCHJYFZSA-N	541.626	3.224	0	1	KGAF	
Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H]2CCCN(CC(=O)NCC(F)(F)F)C2)cn1	143016879	YOBOTSCRSOCOSY-HXUWFJFHSA-N	531.535	3.497	0	1	KGAF	
Nc1nccn2c([C@@H]3CC[C@H]4C[C@@H](O)C(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	145636043	OJEKVHYUYBLOHH-NZSAHSFTSA-N	551.529	3.484	0	1	KGAF	
CCNC[C@H]1c2cccc(c2)Cc2ccc(O)cc2-c2cc3c(c4c2[C@@H]2Oc5c(OC)c(OC)cc(CNC)c5[C@@H]2[C@@H]1O4)N[C@@H]1C=C[C@]2(C(=O)O)O[C@@]1(O3)[C@H](O)[C@@H](O)[C@@H]2O	150359830	ATCOCOMPKILUJP-BZRQGLQESA-N	821.880	3.447	0	1	KGAF	biogenic,in-vitro
CC[C@@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CO)C(N)=O	169362895	MRCDHZSNHRPKED-RJFVJRHWSA-N	991.130	3.160	0	1	KGAF	
CCCCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H]1C	169366552	ATIDEUREAKKFDY-CSKQWRTRSA-N	805.104	3.365	0	1	KGAF	
CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	169713113	LCDLQXVYSDOBGF-WNJKUOTESA-N	599.773	3.018	0	1	KGAF	
CC(=O)Nc1ccc(CN[C@H]2C[C@H](N(C)C)CC[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1	195089656	GXMWJFIHTJCCIL-SMIHKQSGSA-N	533.595	3.151	0	1	KGAF	
Cn1ccc(-c2c(N)ncnc2N2CCN([C@@H](CNC(C)(C)C(C)(C)O)c3ccc(C(F)(F)F)cc3)CC2)n1	219307479	FOKXJBAOYOERDP-NRFANRHFSA-N	546.642	3.481	0	1	KGAF	
CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2c1CCN2	221650648	MASBIVPWAGZHLX-UHFFFAOYSA-N	525.635	3.075	0	1	KGAF	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	253683962	IYHBTOLHYLMVJH-PHMQIYJMSA-N	715.922	3.036	0	1	KGAF	
CO[C@]12O[C@H]3C[C@@]4(C)C(=C[C@H]3O[C@@H](O[C@@H](C)[C@@H]1O)[C@@H]2O)CC[C@H]1[C@H]4CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O	254134262	MPNWICWZBYJUOX-OPVHVSSJSA-N	558.668	3.004	0	1	KGAF	
CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)/C=C/[C@H]1C	255228418	LSYAYTGVPHMMBZ-QRBYHODYSA-N	720.941	3.102	0	1	KGAF	
CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccnc(N5CCOCC5)n4)C3)cc2)s1	261161143	QXFBTFYEKZRDOB-JTSKRJEESA-N	551.673	3.185	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)Cc2ccccc2OC)C1	299875703	DJDYWSHDPMGVAV-VSKRKVRLSA-N	503.640	3.150	0	1	KGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)[C@@H](C)O)cc1	586934282	FGJDFPIZRQASBE-PEBXRYMYSA-N	551.046	3.426	0	1	KGAF	
CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587300403	BRZACYOCXVTIHN-PZRNNCGBSA-N	691.730	3.059	0	1	KGAF	
CC(C)c1ccc2c(c1)[C@@]1(CCCO2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318093	YYHDESIFDNUZDB-HJSWHDQHSA-N	620.651	3.087	0	1	KGAF	
Cc1cc(-c2cnn3c(=NCCN4CCOCC4)nc(Oc4cccc(F)c4F)[nH]c23)ccc1C(=O)NC1CC1	653909220	AXOAXMLOAYRCNN-UHFFFAOYSA-N	549.582	3.228	0	1	KGAF	
C=CN1CC[C@H]([C@@]2(c3cccc(N(C)C)c3)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)C1=O	963727396	CNQLWKIPSBYYLM-WRAKSMGQSA-N	568.674	3.102	0	1	KGAF	
C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H]([C@@H](C)CCC)[C@@H](CCOCc2ccc(OC)cc2)C(=O)N1	1772655347	UWSNICBWHUWKKN-MJUUUCHVSA-N	571.715	3.411	0	1	KGAF	
Nc1cc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5nnc(O)c6ccccc56)ccc4F)CC3)n2)ccc1F	1857535854	GVYMJINRDOCUNO-UHFFFAOYSA-N	639.667	3.438	0	1	KGAF	
CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2[C@@H]1c1ccc(Cl)cc1Cl	1857543589	PSKSKJLNKNYOLX-CDBAKVTMSA-N	806.609	3.115	0	1	KGAF	
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]1CC[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@H](O)C[C@@]12CO	2356420068	NENXDBUIEMAXCI-POIHZUSISA-N	638.883	3.297	0	1	KGAF	
CC=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	2356453798	LXWLOFYIORKNSA-UZHFXPPCSA-N	622.708	3.148	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H](OC(C)=O)[C@H]([C@@H](C)CC[C@H](O)C(C)(C)O)[C@]3(C)CC[C@@]23C[C@]32CC[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(C)(C)[C@H]12	2356516881	NJIQQXHLXWPSBN-UVTCSWKASA-N	738.956	3.242	0	1	KGAF	
CC1=C2C[C@@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@@H]2CC[C@@H]1[C@H](C)[C@@H]1CC[C@@H](C)CN1C	2356592948	QPROHGSYTDPALP-MAMPHFRVSA-N	589.814	3.296	0	1	KGAF	
CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)(C)CC)C(=O)O1	2356657482	IESLPZFJVNUONQ-ALFMLFBKSA-N	501.668	3.281	0	1	KGAF	
CC(C)CC(=O)O[C@@H]1CCC[C@H](C=CC=C[C@H](O)C[C@H](OP(=O)(O)O)[C@](O)(C=C[C@@H]2OC(=O)C=C[C@H]2C)CCN)C1	2356696688	LXYGDBPFEQEBRO-QJTWBMLGSA-N	599.658	3.230	0	1	KGAF	
CCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]([C@H](C)CC)OC(=O)[C@@H]1C	2356785014	RBOUIDZVBXQNSJ-YYEKVZMQSA-N	630.827	3.335	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12	61945650	SUQKGVARFDJMIR-WZOHSFFVSA-N	509.607	3.087	0	3	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(N2CCCCC2)c1)NC(C)=O	14954164	ANBLGAMPSRITEJ-QHCPKHFHSA-N	566.655	3.478	0	1	KGAF	
CN1CCN(CC(=O)Nc2ccc3c(c2)C[C@@H]2CC[C@H](C3)[C@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1	28339571	UBWCFTVMEDMMPH-NXMSCROESA-N	523.124	3.059	0	1	KGAF	
COC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82085067	PFVHVDRFLVAVFM-LJQANCHMSA-N	509.515	3.438	0	1	KGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1	82236756	AVISXFNDOXPNBM-DNQXCXABSA-N	527.065	3.209	0	1	KGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1	95884692	LGPONOAYVPFFDU-ZZXHUEHTSA-N	515.610	3.205	0	1	KGAF	
CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN	104363604	LRCVCOCEBBFGSM-ZPZUNKDASA-N	550.144	3.265	0	1	KGAF	
CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	104448026	QYKJIXCDNAHVDR-MHZLTWQESA-N	575.710	3.475	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104633212	PWZZTRDDKFQNBV-VSGBNLITSA-N	547.627	3.452	0	1	KGAF	
CSCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1	104638838	JMRGMYHUYUMZHL-JWQCQUIFSA-N	511.688	3.247	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)O	150560724	WBOPTDUYQUSIFM-NOXDPAOYSA-N	925.035	3.390	0	1	KGAF	
O=C1NCCOC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1	169314479	CHFYSNYKNVURIG-DMYABADSSA-N	510.606	3.411	0	1	KGAF	
CCC(CC)[C@H]1[C@@H](C(=O)c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1	169694820	FRUGYWQPFGZXNP-ZEQRLZLVSA-N	503.555	3.283	0	1	KGAF	
O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3)s2)s1)[C@H](CO)c1ccccc1	169697702	SCUVTVHPGZQTCC-BGYRXZFFSA-N	552.682	3.384	0	1	KGAF	
COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169713278	GDWNAJGFHLZQOE-AASIKKCFSA-N	812.018	3.091	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C(C)=C2[C@@H]([C@H]1OC(=O)CCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O	195514996	DNLPJYRRMWBREC-QEPTVOLOSA-N	622.708	3.148	0	1	KGAF	
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[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)[C@@H]3CC[C@]12C	255248913	NUWZVUKAGIYNSQ-VGBCUWDCSA-N	769.026	3.177	0	1	KGAF	
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	255260618	QDYPTQWAAOGCJD-LOEHERHSSA-N	867.083	3.012	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Cl)cnc4[nH]3)cccc12	586937879	VHZYBWXKFCOLNJ-QGZVFWFLSA-N	515.043	3.113	0	1	KGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1	586943631	BGMITBLWZSEDMC-UHFFFAOYSA-N	504.996	3.335	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccc5ocnc5c4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587304455	RAQSZSGHIPYQEM-RDZCSRKXSA-N	639.613	3.445	0	1	KGAF	
CCOC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305281	AQWXMLIUPQBRJT-IKQGLERGSA-N	692.758	3.374	0	1	KGAF	
COc1ccc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1OC	587306955	KWXZZSIHPJRMMR-RJUYUIBFSA-N	658.656	3.321	0	1	KGAF	
COc1cc(-c2ccccc2)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587309524	XDUAVKSGXSWWSS-BGQHGEOJSA-N	658.656	3.321	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1ccc(-c2ccccc2C(=O)O)o1	961953537	SVMQJROCBOQHMZ-QXTIUPHPSA-N	567.598	3.426	0	1	KGAF	
CCc1ccc(S(=O)(=O)N2CCN(Cc3c4c(nc5ccccc35)-c3cc5c(c(=O)n3C4)COC(=O)[C@]5(O)CC)CC2)cc1	1772606588	RMQJKEGUXMOQMP-XIFFEERXSA-N	614.724	3.149	0	1	KGAF	
CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(=O)C1CCCCC1)[C@@H]32	1772636782	ARRXXENFMMGYNR-YYNSKSQRSA-N	524.658	3.202	0	1	KGAF	
CN1CCN(Cc2ccc(-c3cn4c5c3=CNC(=NCCCCCCCC[C@@H](O)CCCC4)N=5)cc2)CC1	1772644904	IKQPJOFHAZFMNC-HHHXNRCGSA-N	518.750	3.495	0	1	KGAF	
C[C@@H](c1ccc(Cl)cc1)n1nnc2c1NC(=O)C[C@]21C(=O)N(CCN2CCN(C)CC2)c2ccc(Cl)cc21	1857565914	LLFZNXUMOGPQNI-CBZJRKILSA-N	554.482	3.417	0	1	KGAF	
COc1ccc(C=C(C(=O)OC[C@@H]2CC[C@](CO)(CCO)[C@H](O)C2)C(=Cc2ccc(OC)c(OC)c2)C(=O)OC[C@@H]2CC[C@](CO)(CCO)[C@H](O)C2)cc1	2356337109	VTSBTHIWQORHLC-NVYVOJMJSA-N	756.886	3.310	0	1	KGAF	
COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=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	2356379769	HPKJCCRTIBWLDB-TUFDFWLESA-N	534.734	3.208	0	1	KGAF	
CC(C)=CCc1cc(C(=O)OC[C@@H]2CCN3CCC[C@H]23)cc(CC=C(C)C)c1O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	2356409261	DAFPNYIDCGNPKO-VNOVYCJASA-N	529.674	3.163	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3[C@@](C)(CO[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)C[C@]43C)[C@H]2C1	2356563967	GSJRSVPSJQJADQ-PYJTWEIVSA-N	650.850	3.001	0	1	KGAF	
OCC=C1CN2CC[C@@]34c5ccccc5N5[C@H]6O[C@@H]([C@H]([C@@H]1C[C@H]23)[C@H]54)N1c2ccccc2[C@@]23CCN4CC(=CCO)[C@H](C[C@@H]42)[C@@H]6[C@@H]13	2356616666	BZSILKZMIXWISN-GTXBQVLYSA-N	602.779	3.221	0	1	KGAF	
CC[C@H](C)C[C@H](C)C=C(C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)CC=C[C@H](O)CC=C[C@H](O)C[C@@H](O)[C@@H](O)C(=O)O)CO	2356723856	VTIWIBQZTPEOSH-CSQNAYFGSA-N	582.775	3.039	0	1	KGAF	
CC(C)[C@H](C)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4COC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C	2356817448	DLBLYAWIXBZHLH-FPUUFXKCSA-N	608.813	3.193	0	1	KGAF	
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C	17544916	OIXQZJIWRONQKB-IBGZPJMESA-N	608.737	3.238	0	3	KGAF	
CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	763337	HLNLQRIITIPEOC-RUZDIDTESA-N	536.698	3.370	0	1	KGAF	
CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4528268	BVWVSHWZTVODMW-CLJLJLNGSA-N	525.646	3.422	0	1	KGAF	
CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)NCc1ccccc1	28567583	CNEAWBWFDBHWQR-VJDBLQRPSA-N	745.918	3.128	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)c1nnc(-c2ccccc2)o1	29125928	HIZSTOSCTQXFJI-AKOOALSVSA-N	738.846	3.386	0	1	KGAF	
CC(=O)NCC(=O)N(CCCCCO)C1(C(=O)N/C=C\c2c[nH]c3ccccc23)CCN(Cc2ccccc2)CC1	29411584	XVRIJSRMXXWICZ-VKAVYKQESA-N	559.711	3.417	0	1	KGAF	
CS(=O)(=O)NC[C@@H](C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H]2Cc3ccccc3N2)CC1	36284964	BXYYGSUSJBHPAI-SHSRKSKBSA-N	630.255	3.437	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC[C@@H](N)C3)cc(-c3ccccc3)n2)CC1	49762983	OETMKYZCXRIQDL-RSXGOPAZSA-N	608.740	3.110	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(F)cc1)C(=O)O	49777366	KGGOCKKIOFWGJC-BEVWYORLSA-N	569.674	3.482	0	1	KGAF	
Cc1cccc(C)c1S(=O)(=O)N1CCC[C@H]1[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1	71318130	QLEXQCDQNMSBQO-NDIVSWGXSA-N	554.761	3.060	0	1	KGAF	
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	72158224	IKMYHRZEPWIULH-JXXAFONLSA-N	628.542	3.377	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)N[C@H](C(=O)NC1CC1)C(C)C	73167179	NJDOSJFZTRRYTQ-RRGUOAIQSA-N	566.607	3.301	0	1	KGAF	
CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	82237031	ULFNYYJCUPNMNL-JWQCQUIFSA-N	527.065	3.209	0	1	KGAF	
C[C@H]1O[C@@H](O)[C@H](O)[C@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@@H]5CC=C6[C@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4[C@]3(C)O)OC[C@H](O)[C@@H]2O)[C@H]1O	95099158	YDIVEUDWEUCRME-GLYZPCLLSA-N	736.940	3.274	0	1	KGAF	biogenic,in-vitro
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC1Cc2ccccc2C1	95576438	PXGRAVSBFCSBGH-FADYRNSASA-N	639.573	3.370	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95613344	LCLVBRUWZGKOPC-VZLIORSZSA-N	760.937	3.305	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2	95832573	KGXPZLJPTXNFCX-DGUDUIIESA-N	569.659	3.258	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95846090	YDWWAWIBCYMHMJ-HKARXFIJSA-N	544.653	3.134	0	1	KGAF	
C[C@H]1CCCCO[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	95852357	GAZXHMFIMHCKKU-DHMIZTNRSA-N	576.760	3.381	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95853974	SBBCZPBEKAUNBW-UYXZNNOOSA-N	590.743	3.280	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1	95901953	CRNISVWSFUFTQR-YFRXONQNSA-N	556.612	3.336	0	1	KGAF	
Cc1ccccc1Nc1ccc(=O)n(Cc2cccc(NC(=O)N3CCC(C(=O)N4CCOCC4)CC3)c2)n1	96909768	OLGFJBXYZSPYDX-UHFFFAOYSA-N	530.629	3.446	0	1	KGAF	
N=C(N)NCCC[C@@H]1N[C@H](CNC(=O)CCc2ccccc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O	118685233	HSWYIFVAUMCGPT-JDXGNMNLSA-N	554.739	3.390	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21	165664686	BOGGISDUXXHOCD-XEZODYMFSA-N	662.850	3.267	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)N(C)C)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccco3)C(C)=C1C2(C)C	169317371	AQFPTCMVMNOSTC-FTCBEXCOSA-N	872.921	3.464	0	1	KGAF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(C(=O)[C@@H](C2CCC2)C(F)(F)F)CC1	219778199	CXAHWXIHALQPSC-GOSISDBHSA-N	507.492	3.470	0	1	KGAF	
CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](CC(C)C)NC(C)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5	221238927	PJVHFMFQJRUDTA-WBCNMZPOSA-N	551.728	3.284	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC)Oc2ccc(OC)c(c2)/C=C\NC1=O	238732774	BZZQDUJJXJCFBF-OZARRNEJSA-N	647.817	3.037	0	1	KGAF	
CC[C@@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C/c2ccc(cc2)O[C@@H]1C(C)C)N(C)C	238765520	PFSHVBJLBKINQV-OVORDZSOSA-N	534.701	3.379	0	1	KGAF	
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]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O	253689778	REBFRRXQWKRNMZ-QHRXCMGISA-N	881.110	3.401	0	1	KGAF	
CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H]([C@H](C)O)NC(=O)C=CC[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O	253695490	ZTENKMSLGHZFRH-YLWSLAKOSA-N	542.673	3.174	0	1	KGAF	
C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@@H](OC(C)=O)[C@@]1(O)[C@H](C=C(C)CC[C@H]2OC(=O)CC)OC(=O)[C@@H]1C	253723715	UTRRVFIPDVKXOZ-MOSHXQGESA-N	506.592	3.177	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC	299886234	WVQPWYJQWLGLKQ-OYDLWJJNSA-N	518.724	3.236	0	1	KGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(=NCc2cccc(NC(=O)/C=C/CN)c2)[nH]1	473108501	MKWLDXMSFKOHMH-QPJJXVBHSA-N	537.068	3.121	0	1	KGAF	
NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4ccc(C(F)(F)F)cc4)n3)CC2)cc1	474607155	JQMAFZCTLIJFHO-UHFFFAOYSA-N	522.509	3.099	0	1	KGAF	
COC(=O)c1ccc(F)c(-c2cccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)c1	587291987	USWYTSJACYOVFS-VWDUUNGPSA-N	688.657	3.404	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CCc2ccccc2)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311860	WWXCRJDWFAIOAP-VBCOLLMZSA-N	626.658	3.424	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587555407	KWPJYIKMVRLDIF-CXXJKCKBSA-N	908.930	3.327	0	1	KGAF	
Cc1c([C@]2(c3cnn(C)c3O)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc(S(C)(=O)=O)c1C1=CCON1	587845937	CCIYHPPVTXYKFF-YMXBGEKHSA-N	577.476	3.441	0	1	KGAF	
Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(C[C@@]3(C)c4ncccc4C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc(=O)c12	962407783	VJDOXALXFLJMEU-IWJWXRKCSA-N	764.784	3.435	0	1	KGAF	
C=C1NC(=O)NC=C1[C@]1(C)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962934968	LCBSTMQBPIWZPE-XVOCTDNBSA-N	537.956	3.224	0	1	KGAF	
CC(C)(C)OC(=O)NCCS(=O)(=O)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1	963227109	MIBLREHCJAEZPY-DHIUTWEWSA-N	511.600	3.222	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCOCCOCCNc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O	1857542356	PKIMSAWOOAAVNA-XIFFEERXSA-N	834.935	3.225	0	1	KGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CCSC)C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C	1857551953	BIOSTDUNFAPXFL-XDIGFQIYSA-N	705.023	3.276	0	1	KGAF	
CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4C=CCCCCN(C)C(=O)[C@@H]3C2)c2ccc3c(c2n1)OCO3	1857628655	VARBFZKEJMFXSC-NGZPXKIBSA-N	565.623	3.294	0	1	KGAF	
N=c1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)[nH]c(=Nc2cnn(C3(CO)CC3)c2)[nH]1	1857640286	WJDRBYPVTUHZJH-UHFFFAOYSA-N	553.598	3.212	0	1	KGAF	
COc1cc2ccc3cc2cc1OCCCN(C)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1	1857645314	GIQMNUOUWOYJCI-PPQXFSAKSA-N	797.972	3.040	0	1	KGAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C(=C(C)[C@@H]3[C@@H]2[C@H]2C[C@H]4O[C@@]5(C)CC[C@@H]6[C@H](C)C(=O)O[C@@H]6[C@@]34[C@@H]25)[C@@H]2OC(=O)[C@@H](C)[C@@H]12	2356309375	AKZQBLRYXJCNGK-FTIOFZSJSA-N	540.653	3.194	0	1	KGAF	
CC(=O)CCC[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)CC1=O	2356422882	WTOZOMIUDQALQU-OCLHNQDJSA-N	512.596	3.068	0	1	KGAF	
C[C@@H]1C[C@H]([C@@H](O)C(C)(C)O)OC2=C1[C@@]1(C)CC[C@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O	2356434880	IIHICYGHKVCENW-FDLOGCAWSA-N	620.824	3.025	0	1	KGAF	
CC(=O)O[C@@H]1C=C2C[C@@](C)(C(=O)[C@H](O)C3=C(C)[C@H](OC(C)=O)C[C@@H]1C3(C)C)[C@H](OC(C)=O)C[C@@H]2OC(=O)[C@H](O)[C@@H](c1ccccc1)N(C)C	2356570959	BAMOWEPNOWRITR-QJRBAMFTSA-N	683.795	3.390	0	1	KGAF	
COC(=O)[C@](O)(C[C@H](C)CCC=C(C)CCCC(C)=CCCC1=CCN(CC(=O)O)C1=O)[C@@](C)(O)C(=O)OC	2356631211	UNARJTBOHKBFRP-MXUAVAHLSA-N	551.677	3.317	0	1	KGAF	
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@@H](C)O	2356759663	LMOADMWPBSXHHB-BMLXELJCSA-N	689.939	3.365	0	1	KGAF	
CC(C)[C@H](O)C(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]5O)CC[C@]4(C)C3=CC[C@]12C	2356843784	NPGMKRXZXCEEDA-WVFKFCFPSA-N	738.915	3.015	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H](Cc2cccc(O)c2)C2=CCNC(N)=C2CC[C@H](CC2=CN[C@H](N)C=C2)[C@@]1(C)O3	2356852004	QLZCDLCTEDHEFO-QJJNKLTGSA-N	738.838	3.395	0	1	KGAF	
C[C@@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1	61923266	SKLCZNMSEXAHIR-OAQYLSRUSA-N	522.675	3.483	0	3	KGAF	
Cc1ccccc1-c1ccc(CN2[C@@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1	72135933	IBVWFMPVPHIFRN-NDEPHWFRSA-N	567.712	3.215	0	3	KGAF	
CCOC1=C2CN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1	95569255	UYOLCTMVLDKPDZ-IZZNHLLZSA-N	544.633	3.482	0	3	KGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95713141	JFTFUGYXYUGKGK-WHSLLNHNSA-N	541.464	3.048	0	3	KGAF	
Cc1nsc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C	3976358	XMZJHJWRJGSPBC-SBZNDKMQSA-N	652.839	3.277	0	1	KGAF	
C[C@H]1C[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CS1(=O)=O	14943047	VZLVYEBEUCOLCO-WOVHLGJYSA-N	577.788	3.056	0	1	KGAF	
CC(C)c1c(C(=O)N[C@H](CO)c2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O	24973317	YBLASZBVZVCRFU-DNVJHFABSA-N	527.593	3.253	0	1	KGAF	in-vitro
Nc1cc(C2=NO[C@](CNS(=O)(=O)Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl	25975420	OSAPGOFESDADAR-GDLZYMKVSA-N	655.158	3.253	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2	27555416	HBPNWVMJYWUYSY-GLUANXAPSA-N	572.750	3.422	0	1	KGAF	
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)c3ccccc3)CCCNC2)C(=O)O)cc1	27998391	RBYPTCVDQLQTJV-IADCTJSHSA-N	552.649	3.079	0	1	KGAF	
O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc([S@](=O)CC(=O)O)cc2)cc1	29051063	NSFNVOKQYYKWEO-KDXMTYKHSA-N	601.684	3.252	0	1	KGAF	
CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)OC)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	29479067	IOIADNFEGFFUIE-DQEYMECFSA-N	613.708	3.406	0	1	KGAF	
CN(C)S(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12	49793294	SVKUMMDWMMDRGF-JKXTWKSPSA-N	535.034	3.492	0	1	KGAF	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H](c2ccccn2)N(CCCCCCCC(=O)O)[C@H]1c1ccccn1	52637205	CGCCJOQRVQUCFH-WAPCQROESA-N	511.575	3.147	0	1	KGAF	
O=C(Cn1c(-c2ccc(Cl)cc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1	66101477	KMMIYFABPRPGMU-UHFFFAOYSA-N	511.022	3.344	0	1	KGAF	
CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN(C)C)cc1	72113553	FVPPGWBTXCBLED-NSOVKSMOSA-N	501.627	3.380	0	1	KGAF	
CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	82181101	YSLXPJJGTILRKG-WWNPGLIZSA-N	512.651	3.432	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C	82236904	ZALRJGAFTYXTLG-XZOQPEGZSA-N	507.075	3.402	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccccc4F)O[C@H](CO)[C@H]2O3)c1	95603068	UQAGOAYYXRCKNS-GUSOMZPTSA-N	556.612	3.336	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95823238	VCGJBQKPAYQRQW-MTPWMDRRSA-N	636.816	3.066	0	1	KGAF	
CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CN(C(=O)NCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	103261773	NNYZSCCBOGOBTK-NGTQJJKESA-N	601.670	3.369	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)NC1CCN(Cc2ccccc2)CC1	104944093	FXQIZGNLECYUHM-SANMLTNESA-N	549.697	3.356	0	1	KGAF	
O=C(c1cnc2ccccc2c1)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1	140533021	CJYMJGXIZCCZHU-UHFFFAOYSA-N	540.599	3.394	0	1	KGAF	
O=C(O)C1=C(Cc2ccccc2)CS[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N12	169344251	AFMPBICBVNOYIE-QHWMMSMNSA-N	528.586	3.357	0	1	KGAF	
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](OC(C)=O)[C@@H]1O	169356604	DWOIXRLFJBZDSB-MLLHTCFKSA-N	656.773	3.244	0	1	KGAF	
C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(OC)c3)[C@@H]3[C@](C)(C(=O)[C@H](OC(=O)CC)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O	169371614	QRXHOEHLRAJRNO-WSGAEEMPSA-N	857.947	3.433	0	1	KGAF	
COc1cc([C@@H]2[C@H](C(=O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C	169690798	FBEAOSKQLLDCIF-DNQXCXABSA-N	514.644	3.465	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C	169713296	URGZJJZACMROIV-PSCLSREOSA-N	826.045	3.434	0	1	KGAF	
CN(CC(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)S(=O)(=O)N(C)c1c(Cl)cc(Cl)cc1Cl	169727787	ZXKXHXSLZMVQOJ-MLPNPOLQSA-N	537.897	3.056	0	1	KGAF	
CC(C)C12C[C@H]3C[C@@H](CC(NC(=O)[C@H](CC4CCCCC4)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)(C3)C1)C2	201000646	ZVCJHTCCYIGTGU-KANLLPGXSA-N	554.798	3.443	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)/C=C\c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@@]13OC2(C)C	238787761	UNHCEURWPMIHQE-VYWRPTAASA-N	500.588	3.450	0	1	KGAF	
CC1=C[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)C1	254200426	QMYRWKWZINECMT-IMVRIGJRSA-N	641.547	3.320	0	1	KGAF	
CC(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C	255261063	QKWHLZKZSPMLQZ-ADXIDNCBSA-N	528.642	3.058	0	1	KGAF	
CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1)C(=O)c1ccccc1	299883240	QZKXMTYYZDMHSJ-OCBJUFRSSA-N	557.691	3.097	0	1	KGAF	
CC(C)CNC(=O)[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N(C)[C@H](C)c2ccccc2)c1)[C@H](C)O	473224167	RLSADXVPOTXGOV-OGMAUFMHSA-N	602.776	3.333	0	1	KGAF	
CC(C)C[C@@H](CN1CCC[C@H]1C(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)NC(=O)CN	504280051	QYLQHUXGLGXYAI-OFVILXPXSA-N	563.651	3.133	0	1	KGAF	biogenic
COC[C@H]1CC[C@@H]2C1=C[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C	584905264	LOAPHXVWCJVEPY-YIJPSSGWSA-N	536.706	3.332	0	1	KGAF	in-vitro
COc1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586937971	TUAJEXTVYCGAJQ-FQEVSTJZSA-N	509.636	3.074	0	1	KGAF	
Cc1ccc(-n2cnnc2SCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1Cl	586967905	ILJDSCYVCHKQJV-UHFFFAOYSA-N	512.039	3.148	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Br)c(C)nc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129191	VBACBZFQEARFHM-AMEOFWRWSA-N	931.724	3.171	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587218820	LKZSMRVNRKHIEI-DEOSSOPVSA-N	565.671	3.402	0	1	KGAF	
COc1ccc(C[C@@]2(c3ccc(OC)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587310107	ZYOCDRGSAFJVMT-ITMWZBJBSA-N	672.683	3.051	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccccc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587311878	HETHBYWDMTYNEJ-CYMJBIMMSA-N	598.604	3.304	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3cccs3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC	587848626	OUVJQPHBVFLWJV-FIKIJFGZSA-N	523.384	3.292	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2ccc(N3CCN(C)CC3)c(Br)c2)cc1	587937986	XNFFNGYFTYGCKH-KIBZYMRJSA-N	840.629	3.409	0	1	KGAF	
COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC(C)(C)C(N)=O)C2CCCCC2)cc(OC)c1OC	653915946	DJTXXQVEZYPYCB-UGKGYDQZSA-N	503.640	3.138	0	1	KGAF	
COC(CNC(=O)c1[nH]c(C)c([C@@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1C)OC	962705088	JJKRGYUUDWDBDW-AOMKIAJQSA-N	501.477	3.001	0	1	KGAF	
O=S(=O)(NCCCN1CCN(CCCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc(C(F)(F)F)cc1	1772626889	RVRBMNXCZMXDAT-UHFFFAOYSA-N	616.650	3.379	0	1	KGAF	
Cc1cc(C)n(CC(=O)N[C@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1	1857569771	BEGHWUKMCHEBGC-AWEZNQCLSA-N	501.946	3.036	0	1	KGAF	
CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@@H](N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)Nc2ccccn2)CC=CC=C[C@H](O)[C@H](C)[C@H]1O	1857742768	QFJHDGJIAMOXGL-HREOMANJSA-N	857.018	3.363	0	1	KGAF	
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](O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O	1857745400	HHFVGDDLOBPLQQ-WWLYFOMCSA-N	887.888	3.051	0	1	KGAF	
CC=C(CO)C(=O)O[C@@H]1Cc2c(c([C@H](c3cc[nH]c(=N)c3)[C@@H](CO)c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(=N)[nH]c1	2356292961	BJWYTDMOCCZKIM-NIUMTELLSA-N	738.794	3.396	0	1	KGAF	
CCCCCC[C@H](C)CC[C@]1(O)[C@H](CO)O[C@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)[C@H](O)[C@@H]1O	2356351195	SAGPAVZESWGZDL-JMSRRWRBSA-N	578.655	3.396	0	1	KGAF	
COc1cc(CC[C@H](O)CC(=O)[C@H](Cc2ccc(O)c(OCNC[C@@H](C)O)c2)c2cccc(O)c2)ccc1O	2356372816	MXHRCTNISPEWHM-BTZRARBUSA-N	539.625	3.398	0	1	KGAF	
Cc1ccccc1C[C@@H]1NC(=O)[C@@H]2C[C@]3([C@]45C[C@@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C1=O	2356390552	GQUIQQXXPZALKW-LABJLEHFSA-N	678.793	3.358	0	1	KGAF	
Nc1ccc(CCOc2ccc(-c3cc(=O)c4c(O)c(OCc5cccc(O)c5)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(C6([C@@H]7CNCN7)CCCCC6)[C@H](O)[C@@H]5O)cc4o3)cc2)[nH]1	2356833759	KJQUEYDTHGDVIZ-CKKXOFQJSA-N	828.872	3.093	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@H](CC3(c4ccccc4)CCCCC3)[C@@H]2C(=O)O)ccc1O	2356855277	RBPGIJISVARBNJ-MJGLKAHYSA-N	799.874	3.291	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(Br)ccc2S1(=O)=O	95571046	RTORPGHHFZLMTC-GQIGUUNPSA-N	532.501	3.192	0	3	KGAF	
COc1cccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCCCC4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1	254043140	IOOKOVSIRAEBPQ-KVOFEKDASA-N	550.700	3.109	0	3	KGAF	
CC(C)N(CCNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)S(=O)(=O)N(C)C)C(C)C	28332719	HEXYYUCZTBGJCE-SANMLTNESA-N	544.718	3.411	0	1	KGAF	
C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@@]1(=O)OCC[C@@H](c3cc(F)cc(F)c3)O1)O[C@H]2n1cnc2c(N)ncnc21	28710280	KTAGZNBAJMXKRU-CPOMBGILSA-N	539.388	3.181	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCC1	29463608	QGBUXJRUMFLUCI-LRQPEXKUSA-N	502.696	3.458	0	1	KGAF	
Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1	45369194	UOBMFSXQYMYHJB-OIAXEBEASA-N	500.599	3.128	0	1	KGAF	
N[C@@H](CC(=O)N1CCC[C@H]1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1	72106191	XQAFHEUYTDKLQF-KYJUHHDHSA-N	601.698	3.449	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2	82166797	IFGFKWRDAQDDPB-XCRWMPKNSA-N	520.674	3.425	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82198600	GSVNUGJLGPCHDO-MIZPHKNDSA-N	519.038	3.477	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82198603	GSVNUGJLGPCHDO-JTAQYXEDSA-N	519.038	3.477	0	1	KGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	82213641	JQMVWKISHAPIAI-PVHODMMVSA-N	535.685	3.459	0	1	KGAF	
Cc1ccccc1-c1cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc2cc1OCCO	96167789	JDIZCBKUDXSSKP-UHFFFAOYSA-N	548.669	3.489	0	1	KGAF	
CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1CC(N)=O)[C@H](C)CC	96300144	BKTOWYDFKDKOPD-DLQMRNKZSA-N	735.883	3.213	0	1	KGAF	
C[C@@H]1CN(CC(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1	101508859	WMNWSFCMPBLVPL-ZOVZQEPRSA-N	563.935	3.446	0	1	KGAF	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2[nH]cnc3ncnc2-3)O[C@@H]1C	103942482	VCEWFFSOGKSWLL-DTQJVTJUSA-N	575.755	3.121	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548470	ZSFOUYWMICBEIF-IZZNHLLZSA-N	555.672	3.465	0	1	KGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)ccc1OC	104607170	ZPBUIFZBRCUZDX-MFLYFGCISA-N	514.619	3.036	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5C)cn3)nc2n1C1CCCC1	118594221	RGGRAERHROXLKH-OYRHEFFESA-N	502.623	3.305	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	150596026	RTHYFSWASVTFQP-WUBQMYJQSA-N	709.863	3.476	0	1	KGAF	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	169295521	VLSLCAFEPIBHBX-JIKXHTODSA-N	509.594	3.216	0	1	KGAF	
CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(=O)O)N=C(C)[C@@H](C(=O)OC)[C@H]1c1cccc(-n2ccnc2)c1	169714434	YMYAWSPTNKLLRZ-CLJLJLNGSA-N	588.617	3.182	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)OCC(C)(C)O)cc3)c2C1=O	225296400	UXHJVGZARQEKOQ-KRWDZBQOSA-N	527.622	3.321	0	1	KGAF	
Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)O[C@@H](C)C(F)(F)F)CC2)c1F	299829757	LDCKFNQAGLBTSF-LBPRGKRZSA-N	522.477	3.446	0	1	KGAF	
CCN(CC)c1cc(Br)ccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283523	UEVKRENXFJUGTL-RHDLFITASA-N	672.525	3.246	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCc4cc(Cl)c(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287332	WVNKRXSHTHGHPI-KMXQDNLBSA-N	617.434	3.044	0	1	KGAF	
COc1cccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1OCc1ccccc1F	587294980	RAWMIHOOVIUZEU-IXZBURLBSA-N	676.646	3.364	0	1	KGAF	
CC[C@@H](C)c1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC	587309982	YPZRQZQRTCMSQF-QCPQINPRSA-N	608.640	3.159	0	1	KGAF	
COc1ccc(C2=C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3c(cc(OC)c(OC)c3OC)O2)cc1OC	587315434	NKMRWTKANQRXTP-XEUFNEPXSA-N	788.755	3.268	0	1	KGAF	
CCOC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C(=O)OCC	587426539	DEIZWAINZHWCKS-WXTAPIANSA-N	509.490	3.122	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]1(c1ccc(C(=O)O)cc1)c1cccc(O)c1	963686398	KGZOMYIFXDRFLH-HPSLPFNASA-N	552.583	3.496	0	1	KGAF	
CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CCOCC4)cc4ccccc34)cnc2N)CC1	1772593341	DWUYMGRQDSNZNZ-UHFFFAOYSA-N	539.644	3.076	0	1	KGAF	
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O	1857742314	LWBFDADHSVYUPS-PFGXTYMRSA-N	738.956	3.242	0	1	KGAF	
Cc1cc(Nc2nn(C3CC3)c3cnc(S(=O)(=O)N4CCC(OC(=O)[C@H](C)N)CC4)cc23)ccc1F	1911578350	RMXYNXQXQQASJU-HNNXBMFYSA-N	516.599	3.001	0	1	KGAF	
C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C	2356340052	GIQXKAXWRLHLDD-LSNKDAKPSA-N	552.705	3.424	0	1	KGAF	
CC[C@H](C)[C@@H]1O[C@@]2(C[C@H](O)[C@@H]1C)C[C@H]1C[C@@H](CC=C(C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@H](C(=O)O1)[C@]34O)O2	2356340125	HVWPKYNAMUFETG-CETWGFQLSA-N	863.051	3.264	0	1	KGAF	
CC[C@H](C)[C@@H]1CC=CC=CC=CC=CC=C[C@H](O)C[C@H](O)[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)CCCC[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](N)[C@@H]2O)CCCCCCC(=O)O1	2356487650	HHXSQSCTHOMMCL-KSXDYVNWSA-N	881.114	3.201	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)C=Cc4ccc(O)cc4)O[C@@H](COC(=O)C=Cc4ccc(O)cc4)[C@H](O)[C@@H]3OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)ccc1O	2356503933	ZEQORUCQVCNBHD-RCLHUKMMSA-N	998.940	3.063	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COC[C@@H]7CCC[C@@H]5[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O	2356558553	COSLRISRBQLTBR-UAZIZVHPSA-N	706.785	3.420	0	1	KGAF	
O=C(Cc1ccccc1C(=O)OCc1cc(O)ccc1O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356596014	BLJOCMFYBRPSHN-CKHTZMAFSA-N	628.630	3.218	0	1	KGAF	
CC(=N)N1CCC(Oc2ccc3c(c2)C[C@H](c2ccc4ccc(C(=N)N)cc4c2)N3S(=O)(=O)CC(=O)O)CC1	3995071	QAMUTWCSNLVAPY-AREMUKBSSA-N	549.653	3.482	0	1	KGAF	
NC(=O)NCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O	26278949	ZBPOGNIUNRCEFJ-DNQXCXABSA-N	523.678	3.201	0	1	KGAF	
Cc1cn(-c2ncnc3c2ncn3C[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1	26577098	FXLLIADMPZWBHS-VWLOTQADSA-N	508.630	3.089	0	1	KGAF	
CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1cc(OC)ccc1C)[C@@H](C)CC	26675528	UMASYPJHBOWLCA-LBDWYMBGSA-N	505.700	3.275	0	1	KGAF	
Cc1nc2ccncc2cc1-c1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)n(C)c1	27308945	IAYFFHOEQYNBNO-UHFFFAOYSA-N	623.718	3.187	0	1	KGAF	
CCOC(=O)[C@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C	28363729	UWGZPMYFQCBWNN-ZFFYZDHPSA-N	558.764	3.120	0	1	KGAF	
CC[C@@H]1CCC[C@H](C2(OC(=O)N3C[C@@H]4CC[C@H](C3)N4CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1	28827254	LXOFZYZTCPEGNV-CUDBPUKSSA-N	526.099	3.472	0	1	KGAF	
CO[C@H]1/C=C\C=C(\C)C(=O)Nc2cc(O)c(N)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O	36762809	OLZVLNRBIKBPIX-RXLFGKFYSA-N	547.649	3.141	0	1	KGAF	
COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc([C@@H](C)O)cc(N3CCCCS3(=O)=O)c2)c1	42967294	SUBPLMSAMVHRTE-YQMZYFBASA-N	617.715	3.449	0	1	KGAF	
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1	66258727	YLXNTQNLUWLTPV-RQGUIRHMSA-N	572.511	3.055	0	1	KGAF	
COc1cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(NC[C@@H]3CCCO3)c2cc1OC	82119602	WJGNWAXBDKNMAH-IBGZPJMESA-N	507.591	3.289	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82200149	ZDNVROLUYFRTOH-FGZHOGPDSA-N	528.583	3.415	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)CO)OCC	82213356	BSCQOWNKYSOXPD-YUXAGFNASA-N	512.584	3.233	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	95541979	IKTWAJYRQBBRIB-QTCSXKEMSA-N	762.953	3.097	0	1	KGAF	
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](C=C(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]12)C3(C)C	95545722	CSUVDMCOJFTFHZ-WJAXLCLPSA-N	799.867	3.228	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCN([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)C(=O)C2)c(F)c1	95605263	MJTSDOZZWDUAHG-IBGZPJMESA-N	508.641	3.401	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C	95689474	XWLPDPDFVWQKHJ-DFIYOIEZSA-N	525.650	3.225	0	1	KGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1	95886243	NCLXJUWBJLBIJP-FQUZAXHOSA-N	514.022	3.155	0	1	KGAF	
O=C(c1nn([C@@H]2CCC[C@@H](C(=O)N3CCCCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112940083	CYJSBMVDFDOPHN-WOJBJXKFSA-N	526.659	3.054	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(-c4cccc(Br)n4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587287368	UCYUIGCNVSVHSU-RYIZZSGPSA-N	678.488	3.462	0	1	KGAF	
C[C@@H]1CCCN(CCCOc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)C1	587298821	CILSSNPYKOOWDW-ZKMRJSFGSA-N	677.747	3.138	0	1	KGAF	
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COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C	963142923	LQUHJCYJINUOAH-JIQFQSSQSA-N	511.597	3.157	0	1	KGAF	
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Cc1ccc(Cn2cc([C@@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)ccc2=O)cc1	963665217	GNMOVPWMNYSSLA-TWLDFKIOSA-N	537.616	3.408	0	1	KGAF	
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CC(C)Oc1ccc(Nc2ncc(NC(=O)C(CO)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1F	1772571434	ONDCUQVSXINORB-UHFFFAOYSA-N	504.946	3.154	0	1	KGAF	
COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)n1	1772604686	RMGHGBAKDGPFGP-UHFFFAOYSA-N	645.186	3.385	0	1	KGAF	
C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4ccccc4C3)c3cc(Br)ccc32)C1	1857574599	XXLAUVPHGYKZNQ-UHFFFAOYSA-N	521.415	3.115	0	1	KGAF	
CNC(=N)N1C=C[C@]2(CNCCO)CC[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@@]52C1	2356372262	AQGGNUBJHABHJH-YPRFDALRSA-N	606.808	3.424	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@]2(C)C1	2356380289	ZINJZSRETRVXCD-MIYNHFDISA-N	650.850	3.001	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H]([C@H](C)SC)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@@H]1O	2356455872	KIZRHQYLFABJAA-BNQWDLDQSA-N	764.032	3.012	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H]2[C@H](C)c3ccoc3C[C@@H]2[C@]2(C)CC[C@H](O)[C@](C)(C(=O)O)[C@]2(O)[C@@H]1OC(=O)c1ccccc1	2356539907	FQVIARFFWPPJGL-BDZYAIPDSA-N	526.582	3.326	0	1	KGAF	
OC[C@H]1O[C@H](Oc2cc(O)cc([C@@H]3c4cc(C=Cc5cc(O)cc(O)c5)ccc4O[C@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@H]1O	2356570893	ZJIBDVBTKQSZQZ-ABMGBYRKSA-N	616.619	3.124	0	1	KGAF	
C[C@@H]1O[C@H](O[C@H]2C[C@@](O)([C@@H](C)[C@@H](O)[C@@H](C)[C@H]3OC(=O)C=CC=C[C@@H](C)[C@@H]([C@H](C)[C@H](O)[C@H](C)[C@]4(O)C[C@H](O[C@@H]5C[C@H](O)[C@H](O)[C@H](C)O5)[C@H](C)[C@H](C)O4)OC(=O)C=CC=C[C@H]3C)O[C@@H](C)[C@H]2C)C[C@H](O)[C@@H]1O	2356695885	AINKKNUSCZUEJM-UTTKACPLSA-N	997.226	3.338	0	1	KGAF	
CO[C@@H]1C[C@H](C)[C@]2(O)O[C@@H]1[C@H](OC)C[C@H](C)CC(C)=C[C@H](C)[C@H](O)C[C@H]([C@H](C)[C@H](O)C(C)=C[C@@H]1CC[C@H](O)[C@H](O)C1)OC(=O)[C@@H]1CCCCN1C(=O)C2=O	2356696827	UOTBIMODICGSPR-CNCAINBHSA-N	765.982	3.221	0	1	KGAF	
C[C@H]1CC[C@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@@H]2[C@]4(C)CC[C@@H]([C@H](C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@@H]5[C@H](N)[C@H](O)[C@H](O)[C@]5(O)CO)[C@H]4CC[C@]23C)C1(C)C	2356718494	XPQQFLOBGARKSQ-AYLFXCDASA-N	736.044	3.141	0	1	KGAF	
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CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1c[nH]c2ccccc12)C(C)C)C(C)C)C(C)C)C(C)C	2356850638	PRSLJVZAOGJMJE-DZUOILHNSA-N	598.833	3.177	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95570118	ASACCXNRXFTEDW-OSWQYVSFSA-N	623.775	3.098	0	3	KGAF	
CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	771298	CLOGXEAWBXNXFJ-XMMPIXPASA-N	554.688	3.252	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2)c(OC)c1OC	4038181	BFFXYXZCKHLKKW-NOZRDPDXSA-N	510.635	3.472	0	1	KGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1	4381805	QUXKAONCUPSQLZ-ARNLJNQMSA-N	505.640	3.323	0	1	KGAF	
CCOC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H](C)CC	27525775	CLNVJQAYQULTSY-WJJPVSRMSA-N	529.719	3.302	0	1	KGAF	
CCOC(=O)n1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21	28765880	IQUNXJBJPSVBOX-UHFFFAOYSA-N	508.529	3.331	0	1	KGAF	
CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1	34804804	AMSFCNUCSFWCJW-HSZRJFAPSA-N	633.693	3.138	0	1	KGAF	
CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](COC(=O)N4O[C@@H]5C=C[C@H]4C5)OC3=O)cc2F)CC1	45372820	GOOFDEMQRQLXAG-IPMKNSEASA-N	518.542	3.289	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	49739202	UBSIAGGMQSLQLX-CFMLXYNASA-N	707.902	3.308	0	1	KGAF	
CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1	82193076	AQZJHSUNYUDUMU-CLJLJLNGSA-N	509.647	3.268	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CCCNC1=O	95612778	OJYTVPJQLZMGSN-MGSBGFIHSA-N	853.078	3.315	0	1	KGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95688930	VGEAOMRMXWKHAS-DFIYOIEZSA-N	546.690	3.411	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95773074	VJLRAPUULLUHLH-DKGMKSHISA-N	633.764	3.405	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95848235	GRQQCURPJJKOPI-OWOAZTCBSA-N	583.686	3.080	0	1	KGAF	
O=C1NC2(CCC(NS(=O)(=O)c3cccc(Br)c3)CC2)C(=O)N1CCOc1ccc(F)cc1	103187792	IGSJTPRUSMLHQF-UHFFFAOYSA-N	540.411	3.179	0	1	KGAF	
CN(C)CCNS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)cc1	150121318	BOHSTDJBUTYCBE-UHFFFAOYSA-N	593.109	3.482	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1	164229648	KKXNWOKFKBFHCT-WUFINQPMSA-N	653.777	3.181	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NC2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	169371159	AMZUOOFZJVSMIS-IQOMWZQASA-N	803.088	3.117	0	1	KGAF	
Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3cc(F)ccc3F)N3CCN=C23)nc2ccccc12	169701443	DWBILHVCBQIJKX-HXUWFJFHSA-N	557.609	3.221	0	1	KGAF	
COC(=O)C[C@@H]1[C@@H](C)C(=O)[C@@]2(C[C@]3(O)[C@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@]3(O)O2)[C@@H](OC(=O)C(C)C)C1(C)C	206062953	PHEJEYDERYKGGN-YPVOJHHFSA-N	590.666	3.255	0	1	KGAF	
COC[C@H](C)NCCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C(N)=O)CC1	219092208	NCAWHBLWUZPAJV-HNNXBMFYSA-N	564.588	3.188	0	1	KGAF	
CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2c1C1(CC1)CN2	221687138	IJNKMKPYXXIHRM-UHFFFAOYSA-N	537.646	3.174	0	1	KGAF	
NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F	222119973	QFIMKFHJMGFNHG-FQEVSTJZSA-N	668.688	3.258	0	1	KGAF	
CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3cccnc3)[C@]3(CO)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccccc4)C[C@@H](C)[C@@]13OC2(C)C	238756245	HJAQUAUHINNOKT-VKBSKAARSA-N	595.645	3.282	0	1	KGAF	
CC(C)[C@H](CC(=O)[C@H]1Cc2ccc(C(N)=O)cc2CN1)CN1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1	299833319	RPGQIBCKSXOLPP-LVKJRMJISA-N	518.702	3.430	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(OC)ncc4[nH]3)c2)cc1	586954184	XSXWJUSCPXSWKG-KTKRTIGZSA-N	564.624	3.264	0	1	KGAF	
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cnncc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	586999379	YXYFWUBJZRKMIA-CPIYQPHESA-N	622.432	3.089	0	1	KGAF	
COc1cc(-c2ccccc2)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587309531	XDUAVKSGXSWWSS-NVGCTPTOSA-N	658.656	3.321	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4ccccc4)cc2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587315673	GPZVARWIISTUJP-CUOCVEGISA-N	614.603	3.010	0	1	KGAF	
CCOc1ccc(N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)S(=O)(=O)Cc2ccccc2)cc1C(=O)OC	653874528	HLPIJMBVGIIJPG-UHFFFAOYSA-N	604.703	3.348	0	1	KGAF	
CCOc1ccc([C@]2(CCC(=O)O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1	963706060	TZOREUYCZXVIHK-JCGRVDTESA-N	532.593	3.226	0	1	KGAF	
O=S(=O)(C1CC1)N1CCC(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CC1	1772635776	USVBDTZJHIDYFP-MRXNPFEDSA-N	514.677	3.294	0	1	KGAF	
COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCCN(S(=O)(=O)N(C)C)CC4)cc3n2)cc1Cl	1857615380	WZPOYWYPWBTQAK-UHFFFAOYSA-N	565.140	3.312	0	1	KGAF	
CON1C(=O)[C@@]2(C[C@@H]3N=C([C@](C)(O)C[C@@H](C)[C@@]45O[N@@]4[C@H]4C[C@@]6(C(=O)N(OC)c7ccccc76)[C@H]6C[C@@H]5[C@@H]4CO6)[C@@H]4C[C@H]2OC[C@H]34)c2ccccc21	1857626647	QNSZKXIWPRPXNZ-XWSPVJHESA-N	696.801	3.455	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c4ccccc4)C(C)C)C(C)=C1C3(C)C)[C@@](CO)(OC(C)=O)[C@@H](C)C[C@H]2O	2356347924	RPHDEFAOOJTRJZ-MRYSIGAQSA-N	835.944	3.249	0	1	KGAF	
N[C@@H]1CC[C@@H]2CCc3ccccc3[C@@]21C[C@@H]1c2cc(O)c(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2N(C(=O)C=Cc2ccc(O)c([C@@H]3CC[C@H](CNc4ccc[nH]4)c4nc[nH]c43)c2)[C@H]1C(=O)O	2356354781	ASHAOUKTPRISEM-DHSFGYINSA-N	933.028	3.378	0	1	KGAF	
CC(C)[C@H](C)C=C[C@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@]4(O)C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C	2356484255	OHZYISZWOVEBCJ-POPFDJAWSA-N	592.814	3.321	0	1	KGAF	
Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccccc4C(=O)N[C@H](CO)C(=O)O)C(=O)N32)cc1	2356747606	HJYKWKRFGKMJFH-QIGHUWCUSA-N	538.560	3.135	0	1	KGAF	
CC(=O)O[C@@H](CCCCCCCCCCCC[C@@H](OC(C)=O)C1=CC(=O)O[C@H]1O)C1=CC(=O)O[C@H]1O	3784095	SGENNHSRGUVUSS-USXZWKKNSA-N	510.580	3.134	0	1	KGAF	
O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)N4CCCCC4)s3)n[nH]c1-2)NN1CCOCC1	13588760	LSTRAYXTXXYFLO-UHFFFAOYSA-N	506.588	3.344	0	1	KGAF	
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1nnc(S)s1	14948777	KXEOBTKKJDNBQP-FOIQADDNSA-N	541.680	3.013	0	1	KGAF	
CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)C(F)(F)CCCc1ccccc1	26642837	DQJAVJYAPFDZFM-WBWMCNGVSA-N	587.664	3.452	0	1	KGAF	
CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O	26936812	TWIQTHYWEQZMKC-XSCVELAHSA-N	745.959	3.115	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)[C@H](NC(=O)[C@H](N[C@@H](O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1	28092629	PVDUSCJZNZYXII-LXOMXMHMSA-N	731.939	3.129	0	1	KGAF	
CN[C@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C	28458788	QKPXPZYQPBWDHS-OFWZXNGHSA-N	534.701	3.368	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)c(F)c2)C(=O)O1	28958892	SKRXAXOMOXGVQQ-OIHWHRODSA-N	538.576	3.156	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N(C)C)CC3)cc(-c3ccccc3)n2)CC1	49756047	HPVZAXWZXZFQNI-MHZLTWQESA-N	622.767	3.323	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCOCC4)CC3)cc(-c3ccccc3)n2)CC1	49766628	YXVWQYGUIXGKHA-PMERELPUSA-N	678.831	3.484	0	1	KGAF	
COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(OC)cc2)N=C(c2ccccc2)c2ccccc21	53295190	OHEJOLVWZJMOFE-BPWUHNBSSA-N	570.602	3.342	0	1	KGAF	
COc1ccc(CCNc2nc(N3CC[C@@H](NC(=O)c4cnccn4)C3)nc3cc(OC)c(OC)cc23)cc1	82119889	PNVYLJFZPFIONK-LJQANCHMSA-N	529.601	3.109	0	1	KGAF	
O=S(=O)(Cc1nnc(CS(=O)(=O)c2c[nH]cc2S(=O)(=O)c2ccc(Cl)cc2)o1)Nc1ccc(Cl)cc1	84710026	ZFAAYMUVZMCPPL-UHFFFAOYSA-N	591.476	3.453	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1	95850388	CBULECKJAZQIBE-AXHZCLLHSA-N	585.645	3.437	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc2ccccc12	95854520	XVJRXGRWNAMAGP-RLSLOFABSA-N	508.623	3.120	0	1	KGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NCC(F)(F)F)O[C@@H]2CO3)c1	95893180	RKECGHSSKXUWCJ-SYYKKAFVSA-N	535.519	3.397	0	1	KGAF	
CN(C)[C@@H]1CCN(C(=O)c2ccc(O)cc2OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)C1	96271620	QRISUYWARARGGC-GGAORHGYSA-N	530.065	3.031	0	1	KGAF	
COc1cccc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1OC	104480731	PXSVJUFWRLUXRX-UIOOFZCWSA-N	561.635	3.433	0	1	KGAF	
COC(=O)c1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150536623	VPUXVVVESQSCDH-BBACVFHCSA-N	870.961	3.039	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	165788103	FWXYYPZKNWCJPF-ROJLCIKYSA-N	778.977	3.353	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccco2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169360299	UCLXBYBARUOWKB-BHBQQBKQSA-N	843.879	3.329	0	1	KGAF	
O=C(NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O)c1ccno1	219001251	DMKBPKHKOBBPHY-HOZVGSINSA-N	538.000	3.161	0	1	KGAF	
O=C(Nc1ncc([C@H](O)CO)s1)[C@H](Oc1ccc(F)cc1F)c1ccc(S(=O)(=O)C2CC2)cc1	220906212	YLJJXSIYNWGIFO-YLJYHZDGSA-N	510.540	3.142	0	1	KGAF	
COC(=O)C[C@@H]1[C@]2(C)C[C@H]3[C@H](C(=O)[C@]1(C)[C@H]1CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@@]31O)[C@H]2OC(C)=O	238788433	BACFPJKYNKORNP-XCFYFFPNSA-N	526.582	3.307	0	1	KGAF	
OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc4c(c3)[C@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)c2)[C@@H](O)[C@H](O)[C@H]1O	257415286	FICNVOULKMUCLH-JUKNWYHBSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
Nc1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc4cc(-c5cccs5)ccc4N)C(=O)O)cc3)cnc2n1	299858065	GCYMHAYUHTVLCR-QHCPKHFHSA-N	698.766	3.129	0	1	KGAF	
COc1ccc(-c2nn3ccnc(Cl)c3c2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OC	587289624	FTIUOMBWWWOPPH-SAKNAQKNSA-N	734.114	3.018	0	1	KGAF	
Cc1cc(I)cc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1NC(=O)C(F)(F)F	587292176	FARCQBXWMFYAFW-DSQFJAAGSA-N	787.478	3.225	0	1	KGAF	
COC(=O)c1cc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1ccccc1	587309379	XVGVBLNFGKSMSX-GIBSYWDMSA-N	700.693	3.177	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Br)c(Cl)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587315540	RUJMEFCCFTVEMP-YZIIMEDRSA-N	641.876	3.115	0	1	KGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C[C@@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O	587595838	OVOHYOJDNGWQCW-TUUNYMSCSA-N	513.550	3.006	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C[C@@H]2NCCC[C@@H]2O)(Cn2cnc3ccccc3c2=O)N1	587790450	CXHHVHKGGDQBTM-NHVFDXCNSA-N	515.427	3.231	0	1	KGAF	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@]5(CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)N[C@H](C(=O)O)Cc1ccc(O)c(C)c15	963488958	GZNIYJIPGXFLEU-XHOTWYCQSA-N	581.706	3.292	0	1	KGAF	
CCCn1c(O)nc2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Br)c(F)c5)CC4)cc3)[nH]c2c1=O	1857608417	OTBMQUFAMUDIIY-UHFFFAOYSA-N	605.490	3.310	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@@]4(C)[C@H]5[C@H]6C[C@H](C(C)C)[C@]5(CC[C@]4(C)[C@@H]3[C@H](O)C[C@H]2C(C)(C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO6	2356455283	NCVHJBCXBZFWRS-OWRWTNGLSA-N	676.888	3.350	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(c(OC)c2)C=CNC1=O	2356582278	DLQAPJHZUAUKEW-ASJWPXHQSA-N	661.844	3.379	0	1	KGAF	
CC(C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C	2356678202	WNEXVZHGKQKINC-CIMHQOMISA-N	590.735	3.085	0	1	KGAF	
CC[C@H](C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C=C[C@H]1C	2356693530	JJEXXRLQYFLSMX-GHCIUZOVSA-N	664.877	3.185	0	1	KGAF	
CNC(=N)N1CC[C@]2(CNCCO)C=C[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@@]52C1	2356809549	AQUUGRGWSLLQTG-ZURHPVGVSA-N	606.808	3.077	0	1	KGAF	
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)CC3=C(N[C](Nc4cccnc4)S3)[C@H](C)[C@@H]2[C@H]1O	2356823571	YHUOXTBREYYDMC-FPBKQGHRSA-N	514.716	3.006	0	1	KGAF	
COc1ccc2c3c4n(c(=O)c2c1OC)[C]1C=CC(O[C@H](C)C(=O)NCCCN(C)C)=CC1=C4C=CN3	2356830608	MZMXICVNYJYDRN-MRXNPFEDSA-N	503.579	3.032	0	1	KGAF	
CCN[C@H](COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@H](CC(=O)O)CC1=CCNC(N)=C1	2356863841	VIPODUOQWFKPRO-XUHNAXDOSA-N	685.815	3.105	0	1	KGAF	
COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1	768104	JVTIEOZWIZQVJL-AOYPEHQESA-N	535.641	3.249	0	1	KGAF	
CCCNC(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)c1	10339585	WXXWGBAVXVRCBV-OCFYOKIWSA-N	532.726	3.023	0	1	KGAF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CN[C@H](CCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)C(C)C)C(=O)O	26189752	OAWLGGACVXKUQS-UGUVCCSPSA-N	650.858	3.462	0	1	KGAF	
COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCCNS(=O)(=O)c3ccc(O)c(C(=O)O)c3)c3ccccc3)oc12	27199066	DRIYGXGXJAEILB-REWPJTCUSA-N	653.666	3.315	0	1	KGAF	
CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@](C)(O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C	27633638	BZWMWBUXAIKSBR-PWOWMNQZSA-N	641.895	3.263	0	1	KGAF	
O=C(CN1CCOCC1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21	28530027	SYFRNAVGZFKJNN-UHFFFAOYSA-N	512.010	3.467	0	1	KGAF	
CN(C)S(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1	40914228	UVXVHCDZVYUCCX-MHZLTWQESA-N	522.708	3.358	0	1	KGAF	
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2	49777716	IQPYOACTPZONCR-NDEVUPSOSA-N	553.700	3.447	0	1	KGAF	
C[C@H]1CCCCN1C[C@H](O)Cn1nc(-c2ccc(C(F)(F)F)c(SCC(=O)N3CCOCC3)c2)c2c1CCN(S(C)(=O)=O)C2	49802174	HCWXJCDBLQPFAD-UNMCSNQZSA-N	659.797	3.073	0	1	KGAF	
COc1ccc(/C=C/C(=O)Nc2ccc(-n3cnn(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)c3=O)cc2)cc1	72178232	CACSPGOBORHABS-VMGOWZAASA-N	573.560	3.152	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2CCCCCC[C@@](O)(CC(=O)O)CN[C@]3(C)CCN[C@@H](Cc4cccc(c4)C2)C3)CC[C@H]1O	85488016	WBQPKRFDEDBGJU-JTXDRILYSA-N	573.819	3.301	0	1	KGAF	biogenic,in-vitro
Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)OCc4cccc(-c5cccc(CO[P@@](=O)(O)OC[C@@H]6C=C[C@H](n7cc(C)c(=O)[nH]c7=O)O6)c5O)c4O3)O2)c(=O)[nH]c1=O	95539408	VIBKWVOFDJOAKW-NYYNXITLSA-N	800.607	3.351	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O	95734112	SWUCWXMCDNCWDY-GOHWNWGWSA-N	557.713	3.083	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@@H](C)CO)C2=O	95833815	ICKGACFEFDAKAN-IEGUWTFLSA-N	567.108	3.411	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2	95847548	ZINXVNZVRYRPDH-XCGNWRKASA-N	530.626	3.205	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)CC1CC1	95850409	ZSESPCMPWYQNLJ-IUKKYPGJSA-N	521.705	3.040	0	1	KGAF	
Nc1ccccc1NC(=O)CCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O	96307594	GJEWBKDDMWKSAV-YDPTYEFTSA-N	652.796	3.102	0	1	KGAF	
O=C(CN1CCOCC1)Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1	101013897	QUAXYWWCJLRJOY-QZMQVMSPSA-N	510.081	3.144	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104356641	WKNFBRYTBQQQJD-RPBOFIJWSA-N	557.091	3.449	0	1	KGAF	
COCCOCCOCC(=O)NCC1CCN(c2nc(NCc3ccccc3OC)c3cc(OC)c(OC)cc3n2)CC1	105134327	MSJLPIQMPVVKOZ-UHFFFAOYSA-N	597.713	3.280	0	1	KGAF	
NC(=O)OC[C@H](CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1	113410188	CEZYTGSBHUQSDR-YJBOKZPZSA-N	609.911	3.303	0	1	KGAF	
CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@@H](O)CCN)C2)c1	140108898	LJYSDXPCOJVQRZ-QZMIQGIBSA-N	529.653	3.327	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	165788478	FWXYYPZKNWCJPF-ACHIHNKUSA-N	778.977	3.353	0	1	KGAF	
CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)[C@H](C)CC)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)N(C)C(=O)[C@H](CC(C)C)NC1=O	166362450	MXKOXAZPFLMIGW-NVMDRLRFSA-N	875.081	3.500	0	1	KGAF	
CN(C)c1ccc(-c2cn(C3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)nn2)cc1	169353847	UJVARDMWLQCUSW-AREMUKBSSA-N	508.577	3.106	0	1	KGAF	
CO[C@H](C[C@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@@]1(O)[C@@H](C)C(=O)N(C)[C@@]12C(=O)O[C@@H]2C	169361792	NSTDWVVCICGULY-SWGIOUABSA-N	687.831	3.157	0	1	KGAF	
O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3)s2)s1)[C@@H](CO)c1ccccc1	169697701	SCUVTVHPGZQTCC-PMACEKPBSA-N	552.682	3.384	0	1	KGAF	
C[C@@H]1O[C@H](C[C@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	195250188	VXKCOWQWIMVHEX-KAGBMPLQSA-N	841.911	3.454	0	1	KGAF	
COc1cc([C@@H]2SC[C@@H]3C(=O)N4[C@H](CS[C@H]4c4cc(OC)c(OC)c(OC)c4)C(=O)N32)cc(OC)c1OC	253654682	BSESKALUIYIAGI-QRWPHRFZSA-N	562.666	3.337	0	1	KGAF	
COC(=O)/C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)CC(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)/C=C/[C@@H](C1)O2	255220878	JEHAMBABWZFXRB-YTTPNPLUSA-N	866.995	3.414	0	1	KGAF	
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	255221650	JRJAIEUKNMBXJY-WDQUYLEFSA-N	736.940	3.274	0	1	KGAF	
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(N)ncc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	586997460	CQUGKJVHVJZWAT-LGUFPPMKSA-N	636.459	3.276	0	1	KGAF	
COc1ccc(-n2cccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cl	587282947	ACZULKOZDVFYFA-NSBDNBHFSA-N	652.052	3.090	0	1	KGAF	
CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1cccnc1	587302205	NDIJSXGGUJFOKF-NVGCTPTOSA-N	673.671	3.010	0	1	KGAF	
COc1cccc2cc3c(nc12)[C@@](c1cccc(C(F)(F)F)c1)(C1C(=O)N(C)C(=O)N(C)C1=O)NCC3	963058442	OPFZZUADDFRIAV-RUZDIDTESA-N	512.488	3.318	0	1	KGAF	
COC(=O)C1=C[C@]2(c3cc(N)ccc3O1)c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N	963156039	NLPIHBFNBKPADP-NDEPHWFRSA-N	501.539	3.260	0	1	KGAF	
COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2F)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963177349	JPPRFDMTNXQYAT-BTYIYWSLSA-N	503.832	3.481	0	1	KGAF	
CCCCCCC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@](O)(C=C[C@@H]2NC[C@H](C)O)[C@@H]1OC(=O)C(=Cc1ccc(O)c(OC)c1)C[C@H]1c2cc(CCO)ccc2CC[C@H]1CO	2356368896	SZIJBNDKJAKCGW-LZRVNCLKSA-N	767.913	3.199	0	1	KGAF	
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@H](CC3(c4ccccc4)CCCCC3)[C@H]2C(=O)O)ccc1O	2356371298	JAYSALFKMYYUBX-LEPXFHOOSA-N	799.874	3.362	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]21	2356715918	WNFWWKQIJLMBCL-JYPBLFKOSA-N	631.818	3.370	0	1	KGAF	
COC(=O)CNC(=O)C=CCCCCC[C@@H]1O[C@@]2(CCCCC[C@H](O)[C@@H](O)CCCCCCCOC[C@@H](COS(=O)(=O)O)NS(=O)(=O)O)CCC[C@H]1O2	2356798177	OYOGPYWPKHVCOE-CQOCTDBTSA-N	803.003	3.056	0	1	KGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2	755886	JCPSMQWPUAIAAC-IZZNHLLZSA-N	520.674	3.172	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCCN3CCCCC3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	22450113	BVESBBFTRAGARG-QNMIOERPSA-N	510.587	3.189	0	1	KGAF	
O=C(N[C@H]1CSCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	26253866	VBBJIIXIIXRQOK-PGRDOPGGSA-N	567.572	3.289	0	1	KGAF	
CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1cccc(C(=O)O)c1)C(C)C	29482611	HWDFFNKCDNDMRY-RPZAWWRESA-N	737.961	3.211	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCc2ccccc2CCCNC1=O	44069251	WPWXJGQXSMWEMZ-UPRLRBBYSA-N	536.717	3.014	0	1	KGAF	
O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1	44352600	ZRLUSHCQXOZUBC-UBFVSLLYSA-N	554.631	3.381	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3nc4cc(Cl)ccc4s3)sc2C1	49757228	ZTOIPRGDUQHISA-JLJPHGGASA-N	561.133	3.179	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1	68106449	GWUUUBJJIFXOJG-KGZUJKRJSA-N	648.613	3.496	0	1	KGAF	
CCOC(=O)CNC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1ccc(OC)c(Br)c1	72104266	KMOAUCDEFVTELT-NHCUHLMSSA-N	508.321	3.441	0	1	KGAF	
Cc1cc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)c(C)o1	72108686	XYTCENJSUIYBRC-UHFFFAOYSA-N	516.554	3.098	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2	82166795	IFGFKWRDAQDDPB-GDKKVTFASA-N	520.674	3.425	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccncc2)O3)cc1	95862515	MUKJFPBMZZWRIE-GTNJKRJXSA-N	568.696	3.243	0	1	KGAF	
CC(=O)N1CCC(c2cnc(N3CCC(CO)CC3)nc2OC2CN(c3ccc4ccccc4n3)C2)CC1	96168884	KDRXVQBBOJZBQW-UHFFFAOYSA-N	516.646	3.227	0	1	KGAF	
CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)c2O)c(=O)c1=O)c1ccccc1	101278172	ZMNORWFHJKAYEU-OAQYLSRUSA-N	539.592	3.288	0	1	KGAF	
O=C(Nc1ccc(OCCO)cc1)Nc1ccc(-c2nc(N3[C@@H]4CC[C@@H]3COC4)nc(N3[C@@H]4CC[C@@H]3COC4)n2)cc1	101335830	JIYAJGRQHOMQIB-ZGFBMJKBSA-N	573.654	3.289	0	1	KGAF	
COC(=O)/C=C1/C[C@@H](C)[C@H](C)[C@@H](OC(=O)c2ccccc2)c2cc3c(c4c2[C@]1(C(=O)C(=O)OC)CO4)OCO3	139457081	YCWBIIJFJQIHOP-NPEAQFTNSA-N	536.533	3.461	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3OC/C=C\Cc4ccccc4C(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@@H]3C(C)=C1C2(C)C	169298686	XXRKFYBASWOAKI-PJDIRFQBSA-N	899.987	3.437	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	169319379	VMOWTFKEBHEKNC-XJBRGVOTSA-N	842.044	3.066	0	1	KGAF	
COc1cc(C(=O)NCCN2CCN(C)CC2)ccc1Nc1nc(Cc2c(Cl)cccc2Cl)n2ccnc2c1C(N)=O	200847357	BDEJDZZDQGTVBN-UHFFFAOYSA-N	611.534	3.455	0	1	KGAF	
O=C(Nc1nc2c(s1)C[C@H](C(=O)O)CC2)[C@@H](OC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1	220907593	ZQJYEMRBJZEGPK-VFNWGFHPSA-N	520.629	3.144	0	1	KGAF	
CC(C)CCn1c(Cn2c(=O)n(C3CCN(S(C)(=O)=O)CC3)c3ccccc32)nc(=O)c2ccccc21	230473930	LEVFDGAPMJNOGM-UHFFFAOYSA-N	523.659	3.204	0	1	KGAF	
O=C(NCC(F)(F)F)[C@@H]1CN(CC2=C[C@H]3C=CS[C@@H]3S2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O	253756964	RCVJADBDODGTDD-FMZJDUSJSA-N	719.852	3.100	0	1	KGAF	
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1O	257394168	CEMJRABGGWOEJQ-UNAWFMIRSA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
C[C@@H]1C(O)=N[C@H](CCCNC(=N)N)C(O)=N[C@H](Cc2ccc3ccccc3c2)C(O)=NCC(O)=N[C@@H](Cc2ccc(O)cc2)C(=O)N1C	328577279	DOIPLWFMCRABRU-ONUFWSPISA-N	658.760	3.386	0	1	KGAF	in-vitro
O=c1c(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc(Br)cn1Cc1ccccc1	587006957	VFYSXZDJGAICJY-UHFFFAOYSA-N	529.416	3.223	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2c(C)c(Br)cnc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587129221	VZQQMGDZXVVKPW-LJWNLINESA-N	931.724	3.171	0	1	KGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3cc(Br)ncc3[nH]2)c1F)N1CCOCC1	587137374	XFPZVQYXKXADBM-UHFFFAOYSA-N	520.178	3.310	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587230594	ITVJGLZKJABKSI-UHFFFAOYSA-N	879.043	3.362	0	1	KGAF	
COCOc1ccc([C@@]2(c3ccccc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587286806	TXQVCVHORZQSIO-CBECFOCPSA-N	693.101	3.476	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2F)([C@H]2C[C@H]4CC[C@H]2C4)[C@H]1[C@@H](c1ccc(O)cc1)O3	587292460	BOZHXQNOTCNGRK-LQMAWBJTSA-N	634.653	3.367	0	1	KGAF	
COc1cccc(-c2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587307538	NDWFRFQMXCGVPY-NVGCTPTOSA-N	642.657	3.487	0	1	KGAF	
O=C1CCCC(=O)C1[C@H]1C2=C(CCC[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)Oc2ccccc21	587318922	JZRSYSNQJBMNDW-BHQMDZALSA-N	726.731	3.187	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2cnc(Cc3ccc(F)cc3)nc2)cc1	587947071	RJVMXBDGKGUXTD-VNIORNAZSA-N	773.675	3.415	0	1	KGAF	
CCOC(=O)[C@@H](Oc1ccc(Cl)cc1)[C@@]1(C)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961788123	QMKQQIDBBYWOCJ-NAQGONTDSA-N	608.091	3.258	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(c1ccccn1)C(C)(C)C	961955971	XELNHHCJAPZIOV-QRQMUESOSA-N	514.626	3.063	0	1	KGAF	
CS(=O)(=O)NC(=O)c1ccc(-c2c(CCc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1	1772639061	ADDUATGDHWNHMN-UHFFFAOYSA-N	556.648	3.256	0	1	KGAF	
CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)N5CCOCC5)CCC[C@]4(C)[C@@H]2C[C@H]1[C@@H]1C(=O)N(CCO)C(=O)[C@H]13	2356344041	YBWSFBMTGQZOMO-RNVDDZJGSA-N	512.691	3.264	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@]14O[C@](CC)(OC)O[C@@H]4[C@@]14O[C@@]5(C)O[C@]1(CC(=O)OC)[C@](C)([C@H](OC(C)=O)c1ccoc1)C[C@H](O)[C@]4(O5)[C@]3(C)[C@H]2CC(=O)OC	2356482842	UHYLXNDBODUIRM-CYEJRKERSA-N	818.866	3.281	0	1	KGAF	
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]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]2[C@@H]1C	2356560347	WMEIEXHVUODGAD-PJLKKFIASA-N	750.967	3.377	0	1	KGAF	
COc1cc(C[C@H](OC(=O)C=Cc2ccc(O)c3c2[C@@H](C(=O)O)[C@@H](c2ccc(O)c(OC)c2)O3)C(=O)O)ccc1O	2356658384	QQPFHBFQFCFWRM-HDYLNDSGSA-N	566.515	3.375	0	1	KGAF	
CC(=O)OC[C@]12[C@H](Oc3ccccc3)C(=O)[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@](C)(O)C[C@@H](OC(C)=O)[C@H]2Oc1ccccc1	2356668590	UYXVZENRQIZTDR-IJDPWHNMSA-N	610.656	3.196	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H](C)O[C@@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@]56O)[C@@H]4C[C@@H]3O[C@]12O	2356670938	INVXRWZQRHPHRX-XPIBBMOESA-N	546.657	3.002	0	1	KGAF	
COc1cc([C@@H](O)[C@H](CO)Oc2ccc3[nH]cc(CCNC(=O)C=Cc4ccc(O)cc4)c3c2)ccc1O	2356671782	LMWMSKRQOYZVFO-LMSSTIIKSA-N	518.566	3.433	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5[C@@](C(=O)O)(CC[C@@H](C)[C@@]5(C)O)CC[C@@]34C)[C@@]2(C)CO)[C@@H](O)[C@H](O)[C@H]1O	2356752850	WYLAEPYZLFYENC-PSGCVDGASA-N	678.860	3.182	0	1	KGAF	
CCN[C@H](CCC(=O)O)COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@@H](O)[C@H]2CCO)cc(OC)c1O	2356758821	KBKIDQQFHIUHON-DRVCZBRVSA-N	577.671	3.159	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95728999	AFYXQRFWUCURAD-VFCRVFHLSA-N	570.462	3.110	0	3	KGAF	
CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1	3833854	CGBDAHCDSVOMCF-FYZVQMPESA-N	631.751	3.226	0	1	KGAF	in-vivo
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O	8214970	XRWQBDJPMXRDOQ-VEEOZDSPSA-N	534.690	3.254	0	1	KGAF	in-vitro
C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCNC3=O)c2ccccc2N(C)C1=O	13587621	HVQJORYFWKZQOB-YHAMSUFESA-N	516.548	3.386	0	1	KGAF	
COCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc2n(CCCOC)c1=O	13678845	KGPICPIDHRCEQG-UHFFFAOYSA-N	520.586	3.249	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@@H](O)[C@@H](c1ccccc1)N(C)C	27312500	BAMOWEPNOWRITR-UTPYVNHNSA-N	683.795	3.390	0	1	KGAF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1	27328359	YVQGWXFRALVDJS-CLJLJLNGSA-N	530.625	3.336	0	1	KGAF	
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	27865755	KQCLFDVDJZCTSY-RKKBFEMASA-N	646.696	3.317	0	1	KGAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]2(COC(=O)C(C)C)[C@H]1OC(=O)c1cccnc1)[C@H]3OC(C)=O	28536702	QHIFRVWZXVEPKK-CNRUQPFCSA-N	671.696	3.197	0	1	KGAF	biogenic
COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)[C@H](C(=O)NCCCN2CCC(c3ccccn3)CC2)C(O)=N1	28760600	RLZUJMCQGKSUPO-AZGAKELHSA-N	556.610	3.489	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(I)cc4)n3)nc2n(CCC)c1=O	29061219	BDKKTEUTBKNFAA-UHFFFAOYSA-N	575.411	3.122	0	1	KGAF	
CS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@H](NS(=O)(=O)c3ccc4cn[nH]c4c3)C2=O)c(F)c1	29125888	UXNRJAGTOYJBPK-NRFANRHFSA-N	542.614	3.246	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCCN2CCOCC2=O)cc1)NC(=O)OC(C)(C)C	29570131	SJLKQIOVIJCRQA-GASGPIRDSA-N	700.874	3.198	0	1	KGAF	
COc1ccc2nccc([C@@H](O)CN3CC[C@H](NCc4nc5c(cc4F)SCC(=O)N5)[C@@H](F)C3)c2c1	38414119	VAJYNKKDUHJUSD-VCOUNFBDSA-N	515.586	3.057	0	1	KGAF	
CC(=O)O[C@H]1C=C2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)c1ccccc1O	43021689	IUCHWPNAQOIPNG-IPGTZRFSSA-N	560.596	3.187	0	1	KGAF	
CCCCC[C@H]1OC(=O)C(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](COCc2ccccc2)C(=O)C(=O)NCC(=O)OC)=C[C@H]1C	49778014	BWKIVUQLJBPTNN-FQYQUSJJSA-N	655.789	3.070	0	1	KGAF	
CC(C)OC(=O)CN1C=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)[C@@H](C)C(C(=O)N[C@H](C)c2ccccc2)=C1	49807795	RZQUFKGAXOEZNP-SVIHCMKNSA-N	588.749	3.375	0	1	KGAF	
CC(C)Oc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)n(C(=O)NCc2ccccc2S(=O)(=O)C(C)C)n1	73198526	MIMKSIRCNKIACO-UHFFFAOYSA-N	570.720	3.083	0	1	KGAF	
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)CF)CC1(CC(O)C1)O2	84652295	QDNYUOBQNJAFJZ-KDZQJVERSA-N	517.617	3.174	0	1	KGAF	
O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](NC[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)C3)c(F)cc2c1=O	84711773	PQFDGMFYHVYEOD-DEXQXJORSA-N	603.001	3.453	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	95610991	FCMGXYOFDLQWFD-YYXVVQPZSA-N	811.881	3.165	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(OC)c2)O3)cc1	95818590	MHRQZQJMJWJFRC-VKIDHGPPSA-N	569.680	3.307	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95824566	UMLSKRZUIZLNCO-RRQZXNHTSA-N	514.667	3.158	0	1	KGAF	
Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1	95837710	YJZQJXHMOOPQPU-RAWGQGSESA-N	604.129	3.175	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2	95853687	QYYXGHRGMRCFCC-BFIDETRKSA-N	538.601	3.148	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95861681	YHPGSYJSBQWSKM-IZVMNLJQSA-N	566.680	3.183	0	1	KGAF	
CCC[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)CC12Cc1ccccc1C2)C(=O)C(=O)NC1CC1	96939022	DZJXWLLTQVFUEB-XSBVVTFOSA-N	580.770	3.082	0	1	KGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1	104375692	NVWHPDXZZHEPGH-WDYNHAJCSA-N	607.752	3.472	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)nc(NCCCN3CCOCC3)c2cc1OC	105113949	NUVZVYNADUYCEI-UHFFFAOYSA-N	585.105	3.406	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1nc(C)c(CCNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1O	150342138	OOTASVYBVWGNJP-HFBBVDEISA-N	897.090	3.500	0	1	KGAF	in-vivo
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150561499	SECJFIWVSDVGKT-YIDKJQQESA-N	974.129	3.187	0	1	KGAF	
CC(=O)c1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	169715223	DJKJNQXZDZNJFO-SKXFTCKDSA-N	854.962	3.455	0	1	KGAF	
CC[C@@H](C)C(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)c1ccoc1)[C@H]3OC(C)=O	195821341	QDQMEZHVPUKELZ-FSTPEVBWSA-N	708.754	3.076	0	1	KGAF	
O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1nc2ccc([N+](=O)[O-])cc2s1	207197719	BWUJKTVYTPKYHW-UHFFFAOYSA-N	566.571	3.452	0	1	KGAF	
CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)nc2c1C1(CC1)CN2	221702746	ZZRKSVVUHLKPCX-UHFFFAOYSA-N	512.592	3.355	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3cc(CO)cnc3o2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O	253635907	HGLNUSNAKTZJGO-KZSHPEKSSA-N	683.850	3.105	0	1	KGAF	
COCCOCO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C	253635936	VEPRTCLPNWCXAQ-GBCUFRQGSA-N	581.710	3.441	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)C=CC[C@@H]([C@H](C)[C@H]3O[C@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)CCNC2=O)cc1	253850852	GSEOUHKVJXZNML-FDLODSAMSA-N	605.732	3.408	0	1	KGAF	
C[C@]12CC[C@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	255272373	UXTGZQCKFDJZIH-DYBBNMTPSA-N	682.807	3.398	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C(=O)O)C[C@H]1O	257451253	JAJHTUPNVRLALX-WETVXLLASA-N	650.850	3.001	0	1	KGAF	endogenous,in-man
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(-n8cnnn8)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C	586912795	PHOYHSRIEMEUTN-AESZEDMYSA-N	636.794	3.444	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(C(=O)OC)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587203287	DUVTWDWNVIVYDE-NCMZGWBGSA-N	589.649	3.371	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(F)c(OCc4ccccc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290284	IYUMNRWDLUCRMM-XJSBJYOESA-N	646.620	3.355	0	1	KGAF	
C[C@@]1(c2cccc(-c3ccccc3C(=O)O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314875	BREYFPULEUZZBG-JLJSDRHTSA-N	656.640	3.177	0	1	KGAF	
CS(=O)(=O)c1ccc([C@]2(CNC(=O)CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587360460	NPXRAUAARFPRFF-BDYUSTAISA-N	541.553	3.170	0	1	KGAF	
O=C(O)[C@@H]1[C@H]2c3cc4c(O)nc(O)nc4nc3C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21	587556725	DBUPKUPBOHCKKN-RMNNGRMQSA-N	510.506	3.410	0	1	KGAF	
CN(C)c1ccc([C@@H]2CC(=O)C[C@]3(N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)[C@H]2n2cncn2)cc1	962970310	RSZALSZLELGVHG-JSVHANRVSA-N	515.948	3.458	0	1	KGAF	
COCCOCCOCCOCCOCCOCCOCCOCC[C@@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963183155	NXJJWFSAFOIVPD-BJKOFHAPSA-N	646.096	3.152	0	1	KGAF	
O=C(C=Cc1ccc(O)c(Cc2cnc[nH]2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@]1(C(=O)O)C=C1C[C@H](CO)C[C@@H]3C[C@H]4Cc5cccc(O)c5[C@@]5(CCCC[C@@H]45)[C@]132	2356380641	MQPLRXIQSZHACS-FFOMWDCISA-N	934.008	3.232	0	1	KGAF	
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(=CC[C@@H]6[C@@H]5CC[C@]5(C)[C@H]([C@@H](C)O)CC[C@@]65O)C4)O[C@H]3C)O[C@H]2C)C[C@H](O)[C@H]1O	2356450986	QLHFZUMWECUDIA-XXZVXKDYSA-N	724.929	3.065	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C1C)[C@@H]1OC(=O)[C@](C)(O)[C@@H]1[C@H](OC(=O)[C@H](C)CC)C[C@]2(C)OC(C)=O	2356671508	BALRXIOODPNKNW-SATOSJTDSA-N	506.592	3.177	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(C(C)C)ccc(C)c2O)[C@H](OC(=O)C(C)=CC)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]1O	2356706235	YOJHCAJJTKUCCG-SKQDYBCASA-N	664.745	3.487	0	1	KGAF	
CC(C)=CC[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)=CC=CC(C)=C[C@](C)(O)CC=CC=CC(=O)O	2356758851	LUVNAVZCRYWYPQ-DTNINEERSA-N	506.636	3.342	0	1	KGAF	
COC(=O)C[C@@H]1[C@H](C)[C@@]23O[C@]4(O)CC[C@@]5(C)[C@H](CC(=O)O[C@H]5c5ccoc5)[C@@]4(O2)[C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)C1(C)C	2356796442	NFVSJGMMXFNNGF-UZBWPPENSA-N	604.649	3.203	0	1	KGAF	
O=C(/C=C/[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCC(c1ccccc1)c1ccccc1	95600271	YJCLWJSCPBFKCF-XEPGRSLRSA-N	590.640	3.202	0	3	KGAF	
CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	777824	YYQVHFKIMPEBNM-CLJLJLNGSA-N	577.751	3.296	0	1	KGAF	
COC(=O)[C@]1(C)Nc2c(O)cc3c(c2C1=O)[C@H](C)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1	3872392	WQAYQZWERWNDPV-RPHGYIDUSA-N	509.515	3.203	0	1	KGAF	in-vitro
N=C(N)c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1	26745191	CHQNQZTUBMLBST-RUZDIDTESA-N	541.633	3.265	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(N(CCF)CCF)cc4)cn3C)cn2C)cc1C(=O)NCCC(=N)N	26817011	UJBUJYUKEIXDQI-UHFFFAOYSA-N	664.718	3.260	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1CN(S(=O)(=O)c2cccc3cccnc23)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	27092511	VBXNXLBIEHWXSR-VVRVXINASA-N	713.901	3.209	0	1	KGAF	
COc1cc(N[C@@H](C)CCCN[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)O)c2ncccc2c1	28002569	VAVHMTIFAZUYKL-IMBWNBOCSA-N	572.751	3.031	0	1	KGAF	
OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(-n4cc(-c5nccc6ccccc56)cn4)nc32)[C@H](O)[C@@H]1O	28387235	FIQBKQNBKDSJOA-VGSCBBJJSA-N	676.475	3.055	0	1	KGAF	
O=C1NC(=O)[C@H](Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)N1	29123801	HRXNUIDRDQCOBI-ZDUSSCGKSA-N	550.090	3.144	0	1	KGAF	
CC(C)COC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	29347538	HSFWMLBQAHNYKT-LGTXBLIGSA-N	587.762	3.137	0	1	KGAF	
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CS[C@H]12	39072099	YLOQFPCGJCRAPQ-UFHPHHKVSA-N	514.603	3.208	0	1	KGAF	
Nc1c(C(=O)NCC2CC2)ncn1[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O	43532124	GAXZXLAWQXEJFF-QWOIFIOOSA-N	554.647	3.233	0	1	KGAF	
COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@@H](N)C(=O)c3ccccc3)C2(C)C)c2ncccc2c1	45496329	BBMSRHBFIRGPNE-DFBJGRDBSA-N	517.630	3.441	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O	49723282	PZCSYTKHAKPNOQ-RVFPNTRESA-N	631.795	3.227	0	1	KGAF	
Cc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)NCCCN3CCN(C)CC3)co2)cc1	82071562	WVLDJHKTHPEYGM-AREMUKBSSA-N	535.714	3.436	0	1	KGAF	
COc1cc2nc(NCCCN3CCN(C)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	82130641	LUFORIPUFFJKHJ-UHFFFAOYSA-N	524.666	3.368	0	1	KGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC	82196674	OWLHOINAXDWZEW-NMFNBJARSA-N	512.647	3.460	0	1	KGAF	
Cc1ccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccccc3)nn4CC(=O)NC[C@@H]3CCCO3)C2)cc1	82200976	MJNIWJVVPAJZFF-QFIPXVFZSA-N	525.609	3.194	0	1	KGAF	
Cc1ccc([C@](O)(CN[C@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)Cn2cncn2)cc1	84707148	REXDMQBQSPHJGX-SLQAJWMNSA-N	581.048	3.483	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C	95819365	MHWCNAZAHRWTDB-ZYLNGJIFSA-N	516.683	3.404	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95821479	LJZXIHRRBJCZJL-ATLLOTDBSA-N	564.104	3.158	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1)O2	95826231	JOPAXEBPAKBGEG-VKIDHGPPSA-N	570.712	3.373	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	95833360	NIUDDBFIHGCLHP-RHGYRFJNSA-N	576.716	3.351	0	1	KGAF	
CCc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1	101588040	XXKBVJAXKISXMR-RXAXNXDRSA-N	510.582	3.085	0	1	KGAF	
COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)NC(=O)OC(C)(C)C	103297989	URJKETWQDCHULI-ZEQRLZLVSA-N	577.686	3.101	0	1	KGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)Cc1cccs1)CC3)NC[C@@H]1CCCO1	105228311	OEOLQKTUONIGIV-IBGZPJMESA-N	531.638	3.288	0	1	KGAF	
COc1ccc(F)cc1C(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1	118803848	KERVZMOHTHESEC-UHFFFAOYSA-N	514.565	3.198	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349340	JPNUBJMDNMABFC-DDSNZFQGSA-N	832.950	3.445	0	1	KGAF	
NC(=O)c1c(Nc2ccc(N3CCNCC3)cc2F)nc(Cc2c(Cl)cccc2Cl)n2cnnc12	200851788	PLESVVHYTZSQQI-UHFFFAOYSA-N	515.380	3.413	0	1	KGAF	
CC(C)N(CC(=O)NC[C@@H]1CN(c2ccc(C(F)(F)F)cc2)CCO1)S(=O)(=O)c1ccc(F)cc1	209397301	BPKDWFGRTCABEJ-HXUWFJFHSA-N	517.545	3.265	0	1	KGAF	
NC1=N[C@@]2(c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1	219838416	LNRQLHAIEKKCPQ-SAHAZLINSA-N	503.485	3.074	0	1	KGAF	
CS(=O)(=O)[C@@H](c1nnc(C[C@@H]2SC(=O)NC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1	222024347	FOURCEVMOOIJLT-RDJZCZTQSA-N	500.583	3.374	0	1	KGAF	
CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@]3(C)C4=C(CC[C@@H]3C2)C2=CC=C(C3=CC(=O)O[C@H]3O)[C@@]2(C)CC4)[C@@H]1O	255257721	PAKNXXANXAHILQ-JJODJBOCSA-N	528.642	3.218	0	1	KGAF	
CC1=C[C@@H](OC(=O)CCNC(=O)CNC(=O)OCc2ccccc2)C(=O)C=CC=Cc2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O	299813658	IJGFLMIZMMZFQF-KLTPTXRCSA-N	772.924	3.360	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1	587218966	ANSBSHQIJGFSNH-QQMNAOGKSA-N	577.711	3.333	0	1	KGAF	
C[C@]1(c2ccc(-c3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311247	PURILBRLSMVYLO-XJSBJYOESA-N	612.631	3.478	0	1	KGAF	
CC(C)(Sc1ccc(Cl)cc1)[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312773	CSBBXNQNKDBLTR-VYXARDAWSA-N	631.099	3.489	0	1	KGAF	
CCCCc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1	587318311	QCMLYIRPYGRCRU-PZXWAXCLSA-N	584.643	3.041	0	1	KGAF	
COC1(OC)[C@@]2(Cl)[C@@H]3[C@H]4C(=O)[C@@H]5[C@H]([C@]36CC(=O)c3cc(C)cc(N)c3O6)[C@@]2(Cl)[C@]5(Cl)[C@]41Cl	587380451	FEWXVQZATMPNSD-ZPZWOXDTSA-N	519.208	3.283	0	1	KGAF	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)[C@@]2(C)[C@@]12CO2	587536682	VTZGXUQNPQFLNB-SOKIANBXSA-N	552.664	3.473	0	1	KGAF	
Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O	587744725	SOMIHKVWDPLMOY-RTLXYVQQSA-N	772.713	3.251	0	1	KGAF	
CC(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@H](CO[P@](=O)(N[C@H](C(=O)OCc2ccccc2)C(C)C)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1857540954	AGOXXGJTMBXOOK-YSBFWYBISA-N	692.655	3.204	0	1	KGAF	
COc1ccc2c(c1)CCN(C(=O)C[C@@H]1SC(=O)NC1=O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1	1857763118	QKZZXQLQWKYGRH-PZJWPPBQSA-N	547.656	3.325	0	1	KGAF	
CC(=O)O[C@H](C[C@H]1C[C@H](C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2	2356432409	ZWAMUWXPVAELPG-FEMNOXSESA-N	708.886	3.283	0	1	KGAF	
CNC(=N)N1C=C[C@]2(CNCCO)C=C[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@@]52C1	2356537953	MDIZQOHHMGYTKT-ZURHPVGVSA-N	604.792	3.200	0	1	KGAF	
CC(C)=C[C@H]1C[C@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CC[C@]3(C)[C@@H]2[C@@H](C[C@@H]2[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4[C@H](O)C[C@@]23C)O1	2356683268	NUMKZMRCFMHDGU-FZXODMCNSA-N	636.867	3.312	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(=C1C[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)ON1)NO2	2356752729	MSUQRBGGMAYWIP-XLAORIBOSA-N	677.966	3.338	0	1	KGAF	
COC(=O)CCCNC(=O)[C@@H](CCSC)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	2356761930	NBMKPCAGCJBIDU-LADGPHEKSA-N	615.749	3.466	0	1	KGAF	
CCCC[C@@H]1OC(=O)CCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H](C(C)C)NC(=O)C1(C)C	2356785263	SDJBPKPHAINOQW-ATJLQDCWSA-N	587.758	3.413	0	1	KGAF	
COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1O	14944182	JOOTZGPUMCZHLH-AVRDEDQJSA-N	535.505	3.035	0	1	KGAF	
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c1nnc(-c2ccccc2)o1	28528524	CFSBAIDDRYZITD-RUWCLMROSA-N	679.362	3.493	0	1	KGAF	
C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	29341495	GEIQHELMJSOSMY-ADSJLHQOSA-N	625.858	3.037	0	1	KGAF	
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@H](Cc2ccccc2)[C@H]1C(=O)N1CCOCC1	29415585	DDPPBKSFIPPHAN-OSJIZEKLSA-N	668.901	3.357	0	1	KGAF	
CCN1CCN(c2nc(Nc3nc(SC)cc(-c4ccc(OC)c(OC)c4)n3)nc(N3CCN(CC)CC3)n2)CC1	42965553	AHLYUROPHSSFTQ-UHFFFAOYSA-N	580.763	3.095	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1	82236754	HCOIXJCNLLKBOR-RPWUZVMVSA-N	527.065	3.353	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccoc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O	83924249	HQLOFLBDTWVMDC-ZFABGWHFSA-N	671.839	3.180	0	1	KGAF	in-vitro
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O	95809962	FJCMZQMNRAVQQH-UDKTZTBJSA-N	675.812	3.408	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95854932	OVHINVBMPIPKPN-FHAGJXEFSA-N	510.635	3.138	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95860037	KUULAZFVSMPUFO-DPOKWSEZSA-N	509.603	3.085	0	1	KGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1	95886248	NCLXJUWBJLBIJP-OJJQZRKESA-N	514.022	3.155	0	1	KGAF	
O=C(Cn1c(=O)n(-c2nccs2)c2ccccc21)Nc1ccc2c(c1)C[C@@]1(C2)NC(c2ccccc2)=NC1=O	96175853	OYLRKUYFUWIGPJ-GDLZYMKVSA-N	534.601	3.301	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cc(OC)ccc3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626748	OPZFSMIKCIRTNI-VMPREFPWSA-N	589.689	3.330	0	1	KGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5C[C@@]5(N(C)C)C4)cn3)nc2n1C1CCCC1	118727750	SRXMHCDCBDEWCA-UZTOHYMASA-N	502.623	3.163	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(C[C@H]4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)c3)nc2n(CC)c1=O	149247050	VTWJQIYQJKMCSP-OAHLLOKOSA-N	529.523	3.252	0	1	KGAF	
CCn1cc(-c2nnc(-c3cn(C4CC4)c4cc(N5CCNCC5)c(F)cc4c3=O)o2)c(=O)c2cc(F)c(N3CCNCC3)cc21	197969204	ICFGMNSSZNDVRH-UHFFFAOYSA-N	628.684	3.486	0	1	KGAF	
C[C@@H]1CC[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)(C)[C@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O	257534789	RRIMLWHUVCZACL-YEQXYIIQSA-N	634.851	3.463	0	1	KGAF	endogenous,in-man
O=C(CCN1CCCC[C@H]1CO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCC[C@H]3CO)ccc1-2	261079797	BNVMSUQCMMPETM-ZEQRLZLVSA-N	548.684	3.249	0	1	KGAF	
CC(C)[C@]1(n2cc(-c3ccc4c(c3)OCCO4)nn2)Oc2c(cc3ccc(=O)oc3c2CN2CCN(C)CC2)C1=O	473083307	BMCBNLGIQDWWHP-PMERELPUSA-N	557.607	3.154	0	1	KGAF	
COC(=O)c1cc(Cl)c2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1	586935902	KCSASOAQRHYNAG-OAHLLOKOSA-N	520.416	3.111	0	1	KGAF	
COC(=O)c1cc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cn1	586999236	WNHSYBLXNWYSSJ-KWONYSJQSA-N	679.480	3.480	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc([C@@H](N)N=O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587202592	BMODWKXBTHZLOC-PRNXOBOZSA-N	589.653	3.308	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccccc2F)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294210	MFWOVPGMYKTVPG-AVZIZDPMSA-N	630.621	3.173	0	1	KGAF	
CCCCn1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21	587299116	PRCZPHYISRDZJA-HJSWHDQHSA-N	617.651	3.392	0	1	KGAF	
COc1ccc(Oc2ccccc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587304818	ASZQVQMNUVHQEU-XJSBJYOESA-N	644.629	3.438	0	1	KGAF	
CCCCOc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCC	587306122	DTFDJKNGZUVMIZ-CUOCVEGISA-N	638.666	3.215	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(OCc4ccccc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587309023	WIGIAZUPHYERTC-XJSBJYOESA-N	628.630	3.216	0	1	KGAF	
C[C@@]1([C@@H]2C[C@H]2c2ccc(Cl)s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587316898	IFNCOHLITADXQZ-IWICQERQSA-N	617.072	3.173	0	1	KGAF	
COc1cc(OC)cc([C@]2(c3c(N)sc4c3CCCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587322631	WJWVSHAQULKRJY-ZSXJVWRXSA-N	733.792	3.379	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C(C)C	587552705	BKUQJBCLSYPDOW-WPTVGCKDSA-N	822.840	3.004	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1Oc1ccc(O)n1-c1ccc(O)c(-c2ccccc2)c1	587924955	CQKHFZVGRQJLFU-HATPXFROSA-N	578.478	3.138	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](C)c1ccc(N2Cc3ccccc3C2=O)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1	653748852	XYIKGLDYJXJMRI-NGXZDTIWSA-N	617.707	3.288	0	1	KGAF	
CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(C)(C)C)c1ccccc1	653787743	PWSWZVIGSPCUEW-IGSLSKDWSA-N	543.557	3.356	0	1	KGAF	
Cc1cc(NC(=O)[C@H]2N(C)S(=O)(=O)c3ccccc3[C@]23c2[nH]c4ccccc4c2C[C@@H]([C@@H](O)CC(=O)O)N3C(=O)OC(C)(C)C)no1	963077804	RTPBRKRWTYQXPN-YKJWDUALSA-N	665.725	3.347	0	1	KGAF	
C[C@]1(c2nn(-c3ccc(F)cc3F)c(=O)nc2O)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963173600	DXOGKUYSPMBXDU-XOBRGWDASA-N	516.810	3.146	0	1	KGAF	
O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1	1772640569	KISLLAVVUQSKFA-BEFAXECRSA-N	527.475	3.114	0	1	KGAF	
CC(=O)N[C@@H](CCCCN)c1nc(C)sc1C(=O)N[C@@H](C)c1nc(CCCCN)sc1C(=O)N[C@@H](C)c1nc(C)sc1C(N)=O	1911585315	BMJJOEYDBAWEGT-DOXZYTNZSA-N	677.923	3.341	0	1	KGAF	
CSc1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC(=O)N4CC[C@H](O)C4)[C@H](O)CC[C@@H]3[C@@]2(C)CO)c1	2356381888	FCYCHHPRDNBMRN-UYBRZTCRSA-N	520.692	3.495	0	1	KGAF	
CC[C@H](C)CC(=O)N[C@H](CC)C(=O)N[C@@H]1CCCNC(=O)[C@H](Cc2c(Br)[nH]c3ccc(O)cc23)NC(=O)C=Cc2coc(n2)[C@H](C)NC(=O)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O	2356385714	WBJZDQXXOJMOJW-CSTTVEASSA-N	980.959	3.359	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)O)c2nccs2)[C@H](C)c2ccccc2)C(C)(C)C)[C@@H](C(C)(C)C)NC1=O	2356477146	XNEHMJCUBKZYMV-OHFUIVDJSA-N	809.047	3.389	0	1	KGAF	
C[C@H]1CC[C@H]2[C@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@@]6(C)[C@H]5CC[C@]43C)N2C1	2356479896	IDGKMGZVTKHZDA-YOHFVUPHSA-N	559.788	3.479	0	1	KGAF	
CC[C@H](C)CC(=O)O[C@@H]1[C@@H](O[C@]2(OC(=O)CC(C)C)O[C@H](COC(=O)CC(C)C)[C@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](COC(=O)CCC(C)C)[C@H](O)[C@H]1O	2356505694	LSWRDXAOPNJSSA-KUTUCPHSSA-N	776.914	3.327	0	1	KGAF	
COCCCNC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C	2356599295	STBKDNCPRRVXIZ-AMGIVPHBSA-N	555.672	3.452	0	1	KGAF	
C[C@@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@H]3C[C@](C)(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@]3(C(=O)O)CC[C@]21C	2356618937	OZBCNHSINXPGIA-OHPNBKLUSA-N	650.850	3.003	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](OC=O)C[C@@]43O)C2)O[C@H](C)[C@H]1O	2356639824	FYENBLJQTNVLLU-QEACLWHPSA-N	562.700	3.291	0	1	KGAF	
Cc1ccc2c(c1)N[C@@H]1N3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]3C[C@@]21[C@]12C[C@@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1Nc1ccccc12	2356659935	YMPCTLWOPCGTCT-HTXJEIFCSA-N	678.793	3.358	0	1	KGAF	
COc1cc([C@@H](O)[C@@H](CO)Oc2ccc3[nH]cc(CCNC(=O)C=Cc4ccc(O)cc4)c3c2)ccc1O	2356671784	LMWMSKRQOYZVFO-XRKRLSELSA-N	518.566	3.433	0	1	KGAF	
C[C@@H](CCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356814075	BXGYARXZDLDHJA-JKQQORTNSA-N	548.769	3.226	0	1	KGAF	
CNCO[C@]1(CNCNC[C@H](C)O)Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)c2c1[C@H](C3)[C@H](c1ccc3c(c1)=CCN=3)C=C2	2356822487	FVYVGKDCLIIPSP-VJLRMPCCSA-N	788.942	3.449	0	1	KGAF	
COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21	4356373	LZBNSJSSFBNVTQ-NDEPHWFRSA-N	579.694	3.308	0	1	KGAF	
COC(=O)[C@H](Cc1ccc(O)c(Br)c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C	5923856	LLPRWYROJYMXJJ-OALUTQOASA-N	537.407	3.197	0	1	KGAF	
COc1c(I)cc(C[C@@H]2NCCc3nc(N)sc32)cc1I	14114387	OIXLSYRKUYDFOB-NSHDSACASA-N	527.169	3.373	0	1	KGAF	
COC(=O)[C@H](Cc1ccccc1)O[P@](=O)(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1	26491770	VWCUANLUSQBJLX-WIHVIGOGSA-N	605.625	3.281	0	1	KGAF	in-vitro
CCCN(C(=O)[C@H](CC(=O)O)C(=O)O)C1=C(C)C[C@@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O	28869583	JBDGQWLVCASPKI-VXKWHMMOSA-N	520.586	3.132	0	1	KGAF	
C[C@@H]1C(=O)N(C(=O)NCc2ccccc2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]12	29468128	KUJZKBBIVJFYOX-HYTXAXAPSA-N	603.745	3.417	0	1	KGAF	
CC(C)O[C@H]1[C@H](COC(=O)CCCC(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1OC(C)C	34799959	MLTIRIPPEVCTBF-ORHKCXNXSA-N	612.640	3.460	0	1	KGAF	
O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3ccccc3Cl)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088898	JIMINBGQNCMUIO-IFMALSPDSA-N	545.042	3.369	0	1	KGAF	
O=C(NC1[C@H]2CC3C[C@@H]1CC(C(=O)O)(C3)C2)[C@H](C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	36286316	KRSITBCUJXKYET-VNNDHOPPSA-N	506.569	3.397	0	1	KGAF	
CCN1CCS/C1=C\C=c1/s/c(=C/c2sc3c4ccccc4ccc3[n+]2CCO)n(CC)c1=O	38146399	FTXGCIHWFSLQPW-IINORCHSSA-N	510.730	3.097	0	1	KGAF	
CNCc1cc(OC)c(OC)c2c1[C@@H]1[C@@H]3Cc4cccc(c4)Cc4ccc(O)cc4-c4cc5c(c(c4[C@@H]1O2)O3)N[C@@H]1C=C[C@]2(C(=O)O)O[C@@]1(O5)[C@H](O)[C@@H](O)[C@@H]2O	85488382	XZIWQEPJAZISJK-XVGZJIIPSA-N	764.784	3.296	0	1	KGAF	biogenic,in-vitro
CCNCOc1cc(OCCNC)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OCCCO)c1)CO4	85567477	KBDHDERVMQMJPS-LLUCYPRPSA-N	637.730	3.098	0	1	KGAF	biogenic,in-vitro
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[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]2N(C3CN(Cc4c(OC)cnc5ncccc45)C3)C(=O)O[C@]12C	95536816	TYACOHHGAUBQJM-SXINSBJWSA-N	826.001	3.372	0	1	KGAF	
COc1cc(OC)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]4OC)[C@@H](OC)[C@H](OC)[C@H]3OC)c(-c3ccc(OC)c(OC)c3)oc2c1	95551776	DUEWOIURGPXKOB-IDHYXCNDSA-N	750.791	3.450	0	1	KGAF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	95596466	APGQPPIXNOCMOK-KAYWLYCHSA-N	582.698	3.470	0	1	KGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2	95889354	JBTIQANUJJTSSX-RZFNWQHOSA-N	515.994	3.012	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@@H]2CCOCOC2)Cc2ccccc2)cc1	96169915	NYCCFEYQXQFWJD-DFZDUAMZSA-N	549.686	3.258	0	1	KGAF	
O=C(Nc1ccc(OCCO)cc1)Nc1ccc(-c2nc(N3[C@H]4CC[C@H]3COC4)nc(N3[C@@H]4CC[C@@H]3COC4)n2)cc1	101335841	JIYAJGRQHOMQIB-IHHOGKELSA-N	573.654	3.289	0	1	KGAF	
CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cnc2c(=O)n3cc[nH]c3nc21)OCOC(=O)C(C)(C)C	103025495	XCJMAVILKCCYAO-BQYQJAHWSA-N	537.510	3.248	0	1	KGAF	
Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)Cc3ccccc3)C(=O)O)C2)cc1	103266054	BRGYYPBOMLRWHG-IGKIAQTJSA-N	585.661	3.306	0	1	KGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(C[C@@H]4CC(=O)N(c5cccc(OC(F)(F)F)c5)C4)c3)nc2n(CC)c1=O	115151252	NIFOWRVYKLNFMI-HNNXBMFYSA-N	545.522	3.131	0	1	KGAF	
CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCS(=O)(=O)CC5)c4n3)nc2)CC1	117696316	NBXIWLVMKUNTTP-UHFFFAOYSA-N	520.663	3.398	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150617553	KKXOTMSGRHEYHS-PAUZEOSASA-N	916.093	3.344	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	165667629	WTZSNXJTILQGJJ-RUHGTMQNSA-N	730.973	3.134	0	1	KGAF	
O=C(NCc1cnc(Br)s1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1	168425839	DWCFMSPSZNUHTH-FCGDIQPGSA-N	507.498	3.342	0	1	KGAF	
CCN(CC)C(=O)/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@@H](N2)C(=O)O1	169328635	IZWXKEAKTQOBRU-PPKBMXGGSA-N	836.040	3.198	0	1	KGAF	
CN(C)c1ccc(-c2cn(C3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)nn2)cc1	169353848	UJVARDMWLQCUSW-SANMLTNESA-N	508.577	3.106	0	1	KGAF	
CO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C2CC2)CC[C@@H]1N	169699438	VRZLMIQDXYQFMM-DOTOQJQBSA-N	503.579	3.397	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C	169718396	MLGIRVRCUGJSDP-CANUHLNWSA-N	767.965	3.401	0	1	KGAF	
O=C(O)[C@H]1CCc2nc(NC(=O)[C@@H](OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2C1	220907720	ZQJYEMRBJZEGPK-BTYIYWSLSA-N	520.629	3.144	0	1	KGAF	
C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)N3CCOCC3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	253666756	NZQNPOXGLNVZDM-KQBVCUEBSA-N	560.623	3.152	0	1	KGAF	
COC(=O)/C=C\[C@]12COC(C)(C)[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)[C@H]2CC[C@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	255205862	DJFLHRMMRIDIKR-DROIPOERSA-N	586.634	3.455	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)c1ccccc1)[C@H](C)O	261084898	CIZNXIPAQXGUOX-JAMRXKKDSA-N	653.780	3.161	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCN1C(=O)COc2ccc(C(=O)O)cc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1	299854404	YDUCAOCKDMXEPY-IQDMKPNHSA-N	829.996	3.368	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3ccco3)C2)c1	299875854	DPAVGPMQMBHXEN-NNWRFLSQSA-N	513.591	3.214	0	1	KGAF	
Cc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O	473229077	VWPVQPLAYPSLDG-KSNOWIBYSA-N	533.625	3.296	0	1	KGAF	
CCS(=O)(=O)c1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2c1	586933541	PSPDXARSOOQMEB-IBGZPJMESA-N	606.771	3.384	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	587128505	LWTWERKXYKQMRT-AMEOFWRWSA-N	960.718	3.166	0	1	KGAF	
CC[C@@H](C)Oc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cl	587287410	XGWLKWFRANYEKD-JHHZBSRYSA-N	629.058	3.468	0	1	KGAF	
Cc1c(F)cccc1-c1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1	587288804	JEHKPJZBEYJXSE-NSBDNBHFSA-N	620.582	3.345	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1cccc(F)c1	587293939	LSGZJHVGIIFGLA-BGQHGEOJSA-N	676.646	3.364	0	1	KGAF	
CCc1ccc([C@@]2(c3ccccc3C(=O)O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587321623	UHFCIUFYMQENPU-VXUDEVRBSA-N	670.667	3.100	0	1	KGAF	
COc1cc2c3c(c1)O[C@](C(N)=O)([C@@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]4[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C4(C)C)[C@@H](C2)C3=O	587435742	JFJDOUWOSUERAS-NMBFDLOLSA-N	679.859	3.337	0	1	KGAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1Oc1ccc(O)n1-c1cnc2cc(Br)ccc2c1	587940195	NHKPZCNVJQXERE-NSOPBCBCSA-N	616.325	3.076	0	1	KGAF	
N=C(N)NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)s1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1	653790989	YUYIICNYVXPKIF-WSZLSEGOSA-N	726.904	3.312	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1n[nH]c2cccc(Br)c12	961950127	LNHCAEGHPYEEDP-JCYRPKCISA-N	576.451	3.106	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCCCSc1nc2ccccc2s1)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O	1772593540	QDUMYXTUAXDHEI-CPCREDONSA-N	805.081	3.198	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC[C@H](COC(=O)N2C[C@H]3[C@H](CNC(=O)c4ccc5nc(O)oc5c4)[C@H]3C2)C1	1857748558	JDALEHPCRNASDD-DSLXNQLJSA-N	514.579	3.225	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OCCCNC(=O)c2c(C)nn(C)c2Cl)[C@]1(C)O	1857770751	SVCOREXDGDWVPL-SEIGXRAKSA-N	962.664	3.440	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](CO)O[C@H](O[C@@H]2[C@H](O)CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1OC(C)=O	2356328982	NQZJUEANUWEVDA-XRCOAFLOSA-N	967.156	3.126	0	1	KGAF	
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2OC(=O)C=Cc1ccc(OC)c(OC)c1	2356356940	OSGULNOCFPGGSK-TXUNADEUSA-N	597.749	3.159	0	1	KGAF	
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CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H](O)[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)[C@@]3(C)CC[C@@]23C[C@@]32CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@H]12	2356811755	BGABBPGRYJSRGX-RNFCENSXSA-N	664.877	3.471	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)O)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C	2356839027	MFLOERPGEKLIJM-RBCBAVLFSA-N	677.887	3.319	0	1	KGAF	
C[C@@H]1CCc2cc(OCNC(=N)N)ccc2[C@@H]1C[C@H](CC=C[C@@H](O)c1ccc(O)cc1)S(=O)(=O)O	2356860216	UCUMKYYULLXFGQ-OAVPIMDZSA-N	503.621	3.204	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O	95544200	LWBFDADHSVYUPS-KIUOACIMSA-N	738.956	3.242	0	3	KGAF	
COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1	758405	XBFCNJSSEFITGD-FTJBHMTQSA-N	534.657	3.088	0	1	KGAF	
CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	777070	GNFNRMDSMZIUPL-LADGPHEKSA-N	530.735	3.260	0	1	KGAF	
NCCC[C@@H](N)[C@H](O)CN[C@H](CCc1ccccc1)c1nc(C(=O)Nc2cnc3ccccc3c2)co1	13587026	JCTGRQQTEPWZBB-QIGHUWCUSA-N	502.619	3.166	0	1	KGAF	
CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	26172357	HMADXAQGJPJKOM-NHKHRBQYSA-N	630.742	3.344	0	1	KGAF	
C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC1CC1	34803892	OKZQHKPYNKHJKC-BXOOBUKZSA-N	637.778	3.310	0	1	KGAF	
CN(Cc1ccc(-n2cnn(Cc3ccccc3F)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	44053134	DOBQVTSBZISSMK-MUUNZHRXSA-N	549.557	3.111	0	1	KGAF	
COCCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1	44417483	LHPWXQGWRROKPC-XUEUYAKLSA-N	587.146	3.068	0	1	KGAF	
CO[C@H]1[C@@H](C(=O)c2cnc3sc(C(=O)c4ccc(Br)cc4)cn23)O[C@@H]2OC(C)(C)O[C@@H]21	66112483	ZWJROBIFPMJKOT-FCGDIQPGSA-N	507.362	3.463	0	1	KGAF	
O=C(N[C@@H]1CCN(Cc2ccccc2)C1)[C@@H]1CN(CCOc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1	84705934	SZCWHOKUMBLXDB-WEAWZCMZSA-N	540.708	3.363	0	1	KGAF	
CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1	95605388	ZQAIRSWGSLNDJM-GSHUGGBRSA-N	553.530	3.337	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C	95679278	CJSPVPVOAPYWHP-LGVUCKNBSA-N	531.694	3.284	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@H]1CN(C)CC1CCCCC1	95832786	AZOGVJPARJJFPC-MOMDTQCHSA-N	558.764	3.009	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)C3CC3)cccc2C1=O	95833064	ZIJFJOAGUVTJFO-STSQHVNTSA-N	500.640	3.229	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95861379	YSVOKJWJLAKWCL-PHKGMDLESA-N	651.786	3.434	0	1	KGAF	
COc1ccc(-c2nc(C)c(Cl)c(NC[C@H](NC(=O)CCCN3CCNCC3)c3ccccc3)n2)nc1	96271231	XCAJLUVLKKMRAC-QHCPKHFHSA-N	524.069	3.464	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5[C@H]6CC[C@H]5COC6)n4)cc3)cc2)CC1	101366766	MEENXBJHESDXRJ-NSOVKSMOSA-N	599.740	3.134	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104358733	CMVUXEGGRADZQH-AZGAKELHSA-N	557.091	3.304	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104375786	IJCPOUIYDYORBQ-WUFINQPMSA-N	550.700	3.494	0	1	KGAF	
Cc1cc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc3ccccc3)sc2cc1-c1ccc(C(=O)O)cc1	145523933	FGYILSKPCFDTDS-HSZRJFAPSA-N	587.701	3.031	0	1	KGAF	
Cn1cc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1	169710794	JRRUCSDRVUIDSF-XMMPIXPASA-N	514.051	3.299	0	1	KGAF	
CC(=O)O[C@H]1CC[C@H]2[C@@]34CO[C@@]5(C)O[C@]3(C[C@@H](C)[C@]23C[C@@H](c2ccoc2)O[C@@H]3OC(C)=O)OC[C@@]14O5	238770954	DVJHEQZGVQCVQF-PMQWJNOLSA-N	504.532	3.201	0	1	KGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3ccns3)CC2)C1	261172386	UAISHSJUKZZNTF-CIEDQVTBSA-N	506.554	3.148	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)CNc2ccnc3ccccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	299815428	JNCOMFUHJWIUFF-RHSNAQLASA-N	832.093	3.166	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4nccc5ccccc45)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	299884380	SXRYSNWNIZCAPU-KNQAVFIVSA-N	555.639	3.285	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(I)c4[nH]3)cccc12	586938257	VTRDSAAWNRGPKX-KRWDZBQOSA-N	563.421	3.282	0	1	KGAF	
COC(=O)C1(c2cccc(Br)c2)CCC2(CC1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587282214	MQPNQJMXAVASFQ-LYELIJLUSA-N	727.557	3.082	0	1	KGAF	
CC(C)(Br)[C@@]1(c2ccc(F)c(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587290296	JFKPADKPSNPSQH-PZMWWKPESA-N	679.463	3.243	0	1	KGAF	
CC(C)(C)C(=O)Nc1c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(I)nc1Cl	587294445	MEUQZQQYTFDIBJ-MNDZPTBDSA-N	782.968	3.275	0	1	KGAF	
COC(=O)c1cccc(-c2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587305554	FYXRLACMLQZOIV-VXUDEVRBSA-N	670.667	3.265	0	1	KGAF	
C[C@@]1(c2cccc(-c3cccc(O)c3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587313753	DWQMZVSXAHIZIK-LMQCMXTLSA-N	628.630	3.184	0	1	KGAF	
CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587318795	HYUUECMALBGBAL-RZTAJOAJSA-N	724.715	3.090	0	1	KGAF	
CCOC(=O)C[C@@]1(COCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587580404	CICNZWVWJXOGQI-OUTSHDOLSA-N	531.517	3.359	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@]23F)N1	587713343	CQEWCMLETYRSPA-KBSHGBLASA-N	608.520	3.383	0	1	KGAF	
CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NN=C4C(F)(F)F)cc2CS1(=O)=O	653843515	QCGCKUCRBUABID-UHFFFAOYSA-N	513.929	3.316	0	1	KGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@](c3ccsc3)(c3ccc(Br)c(F)c3)N2C(=O)[C@@H]2CCCN12	963212056	CRBURLKVUHYIAA-NPPFBWRTSA-N	501.381	3.423	0	1	KGAF	
Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3S(=O)(=O)c3ccc(F)cc3)CC2)cc1	1857596216	XXTGBJPWGXACHT-UHFFFAOYSA-N	526.615	3.421	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C[C@H]3[C@H](OC(=O)c4ccccc4)[C@@]1(OC3(C)C)[C@](C)(O)C[C@@H](O)[C@@H]2OC(C)=O	2356333117	NQIMWYUGXRUKFK-KVFOAMMESA-N	610.656	3.002	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C2=C(C)[C@H](O)C[C@@](C(C)(C)O)([C@H](OC(C)=O)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(C)=O)[C@]3(C)[C@H]1OC(C)=O)C2(C)C	2356333267	OZIMPKBLWPXMGY-BIXLHUCWSA-N	692.799	3.265	0	1	KGAF	
C[C@@H]1O[C@H](OC(=O)[C@]23CCC(C)(C)[C@H](O)[C@@H]2C2=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]2(C)CC3)[C@H](O)[C@@H](O)[C@H]1O	2356390980	NYDXNTGDGHLJKP-NNGUPWSKSA-N	634.851	3.461	0	1	KGAF	
CC(=O)OC[C@@]12[C@H](OC(=O)c3ccoc3)[C@@H](OC(=O)c3cccnc3)[C@H]3[C@H](OC(C)=O)[C@@]1(OC3(C)C)[C@@](C)(O)CC[C@H]2OC(=O)c1ccoc1	2356403779	URQPCKDYFMWKKX-JUHZBXFGSA-N	695.674	3.448	0	1	KGAF	
C[C@@H](CCC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)COS(=O)(=O)O	2356804036	AAGBBYVUUYYMQU-UBLVNMBASA-N	532.740	3.325	0	1	KGAF	
N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1	14956013	ANQBXKZWDGUESC-UHFFFAOYSA-N	530.032	3.401	0	1	KGAF	
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4CN4CCCC4)CC2)CC3)cc1	14969577	DPXWCKIVLONPSP-UHFFFAOYSA-N	528.657	3.243	0	1	KGAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2cccs2)C3=N1	17654345	SZLBNZLGUWYNQG-YJHYVVDTSA-N	621.693	3.023	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccccc1Cl	27099118	OPACFFJINGAWIU-ACRUOGEOSA-N	619.106	3.428	0	1	KGAF	
COC(=O)[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12	27756187	UQUFRFSCUYVXBM-HHGIERFQSA-N	655.796	3.263	0	1	KGAF	
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	27867434	FPRYYLFGRJZXPA-BSOPGMNQSA-N	616.670	3.308	0	1	KGAF	
CC[C@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	28109469	PIKMEJCYGLUULJ-YHCBXFNRSA-N	700.922	3.260	0	1	KGAF	
CCOC(=O)c1c[nH]c2ccc([C@]3(CCC(=O)CCc4ccc(OC)c(OC)c4)CCC(=O)NC3=O)cc2c1=O	28256480	NSSSIJMLNJBASA-PMERELPUSA-N	548.592	3.379	0	1	KGAF	
CC(C)OC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1	35953398	XXFVNYOVKCSHGL-UHFFFAOYSA-N	507.421	3.236	0	1	KGAF	
O=C(N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccccc1	40791289	RAESMYVKYOFPGB-WMZOPIPTSA-N	500.353	3.014	0	1	KGAF	
COc1ccc(S(=O)(=O)N2c3ccccc3CC[C@@H]2CCS(=O)(=O)N2CCC(NCC3CCOCC3)CC2)c(OC)c1	49694995	BPRTVWSFENDHFX-AREMUKBSSA-N	621.822	3.414	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)[C@@H](O)C[C@@H](C)C(=O)NCc1ccccc1	49780339	ZWNYNDSQVLAYNK-IIAGWMAASA-N	577.644	3.430	0	1	KGAF	
CCN(CC)CCCNc1nc(N2CCN(C(=O)c3ccncc3)CC2)nc2cc(OC)c(OC)cc12	82118437	IDACNUBPJMXHNP-UHFFFAOYSA-N	507.639	3.148	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1	82236116	KWHCJVRCUAPULI-RPBOFIJWSA-N	506.647	3.008	0	1	KGAF	
CC(C)CN/C=C1\C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21	84704093	RCURNQPGPUZLCD-VQCAEXBHSA-N	670.829	3.332	0	1	KGAF	
Cc1cccc(CNC(=O)N2CCC(N3CCC[C@H](C(=O)N4CCN(c5cccc(C)n5)CC4)C3)CC2)c1	87721784	LNQLGEDPYMNZDZ-SANMLTNESA-N	518.706	3.433	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccncc2)O3)cc1	95665127	MUKJFPBMZZWRIE-BALWLHIASA-N	568.696	3.243	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95781621	ZWCSBFNYZAQHEG-DIBPYXDISA-N	614.721	3.102	0	1	KGAF	
O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(Cc2ccco2)C(=O)Cc2ccccc2)C1	95783760	YMTUFXZFLILGFD-NIYJGHKDSA-N	616.452	3.071	0	1	KGAF	
COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1OC	104198555	VVHUXYRJYKQLAJ-ISKFKSNPSA-N	531.053	3.211	0	1	KGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1cccc(F)c1)CC3)NC[C@H]1CCCO1	105229092	UGSFIIUFLBBYHT-OAQYLSRUSA-N	529.572	3.437	0	1	KGAF	
COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](OC(C)=O)[C@H](C(=O)NCCCCO)[C@H]3c2ccccc2)cc1	135932090	DGATUVHVVGFTOX-SEOGXEBRSA-N	591.657	3.422	0	1	KGAF	
CC[C@@H](C)[C@@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349320	ZZWUQYGFPYGYRB-AWBQOKDCSA-N	798.933	3.248	0	1	KGAF	
CCCC(=O)N1CCC(N2C(=O)NC(=O)[C@@H]2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1	205344988	PAYMNIONGIBHLQ-DEOSSOPVSA-N	550.637	3.257	0	1	KGAF	
CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)NCC(C)(C)O)c(F)c3)c2C1=O	225305230	JMZPIIJSVOVVIB-HDICACEKSA-N	556.639	3.176	0	1	KGAF	
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NC(CO)CO)n1	225978771	JCQCZVGYVYKECZ-UHFFFAOYSA-N	531.535	3.325	0	1	KGAF	
CC[C@H]1OC(=O)CC[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO	253675521	IBYMOKAONAMZRG-ATSOPFQPSA-N	565.748	3.461	0	1	KGAF	
COc1cc(/C=C\C(=O)OC[C@@H]2O[C@H](O[C@]3(COC(=O)/C=C/c4ccc(O)cc4)O[C@H](COC(=O)/C=C\c4ccc(O)cc4)[C@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)ccc1O	263638093	RNXDQKHOEWIRNH-ZNLYYTTRSA-N	998.940	3.063	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CNC(=O)OCc2ccccc2)C1	299880040	LQPUUQVJZGUEQC-FCEKVYKBSA-N	578.710	3.134	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)CCOc4ccc(F)cc4)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	299882618	QBINAKVEEPFGQJ-DENIHFKCSA-N	566.634	3.031	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)CCc4ccc(F)cc4)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	299887703	ZHCORRFLLXWVBJ-IRLDBZIGSA-N	550.635	3.194	0	1	KGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)cc2[nH]1	586934481	CHVYLTXGSOQSPL-HNNXBMFYSA-N	506.831	3.433	0	1	KGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(OCCN(C)C)cc3[nH]2)cc1	586952961	ONQJRMWKOCGOBQ-QFIPXVFZSA-N	517.652	3.356	0	1	KGAF	
O=[S@](CCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(Br)cc1	586960352	OZWYOSKBNDVWCY-GDLZYMKVSA-N	512.451	3.087	0	1	KGAF	
COc1cc(OC)c2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc2c1	587140302	YATSGEHTEBDMOA-UHFFFAOYSA-N	500.346	3.170	0	1	KGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(C(N)=O)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587176780	GCRIHNKIOGHLQJ-TXEJJXNPSA-N	507.545	3.026	0	1	KGAF	
N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cnc(Cl)[nH]c-2n1	587180059	FMVXBEGHCHOFOZ-MRVPVSSYSA-N	541.518	3.115	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(F)c(Cl)c(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289810	PTEAXYYJTDQRFW-IWSDUILQSA-N	609.386	3.083	0	1	KGAF	
C/C=C/COc1ccc(CC[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587309628	YTVCJMHTJYBNSH-JQPUTEBFSA-N	634.678	3.242	0	1	KGAF	
CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CCCN(S(=O)(=O)CC)C3)c(=O)c3ccccc23)c(O)c1	587667509	MUHSJWXLQRXQNP-GOSISDBHSA-N	512.632	3.317	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3cccs3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC	587849367	TYVHSNRTCAZZPF-WSVYEEACSA-N	523.384	3.292	0	1	KGAF	
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	618005696	MYEJFUXQJGHEQK-NUNBODQTSA-N	530.658	3.014	0	1	KGAF	
CC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCc1ccccc1)C(C)C	653721908	DXJANTQAOFGBHB-QUUJSONZSA-N	666.864	3.430	0	1	KGAF	
CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)C(F)(F)CN1Cc1ccccc1	963238325	YEVHBZCKUFXZEF-SODQHWRNSA-N	567.589	3.291	0	1	KGAF	
Nc1nc(O[C@H](c2ccc(Cl)cc2-n2ccc(C(=O)O)n2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@@H](C(=O)O)C3)n1	1772636999	POEMDYYYIOCCSR-OXQOHEQNSA-N	595.966	3.312	0	1	KGAF	
COc1ncc(-c2ccc3ncc(C(=O)NCc4cn(CCN5CCCC5)nn4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857561931	CCLGICLXKOTGBL-UHFFFAOYSA-N	637.673	3.101	0	1	KGAF	
COc1cc(C(=O)N2CCC(O)CC2)ccc1N=c1ccc2c([nH]1)N(Cc1ccccc1)[C@H](C)C(=O)N2C	1857568890	ZKBQMZPFWKZUJV-LJQANCHMSA-N	515.614	3.224	0	1	KGAF	
COc1ncc(-c2ccn3c(-c4nnc(CCN5CCN(C)CC5)o4)cnc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857601706	KAXMTNFUCLRSGS-UHFFFAOYSA-N	610.647	3.324	0	1	KGAF	
COC[C@@H]1CN(c2ncc(Cl)c(=Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)[nH]2)CCC1(F)F	1857618939	UMOMRWVRGOTDAT-HNNXBMFYSA-N	525.000	3.218	0	1	KGAF	
CN1CCN(c2cc(Nc3nccc(=Nc4ccc(F)c(Cl)c4F)[nH]3)cc(S(C)(=O)=O)c2)CC1	1857629079	IHVMCASLVYXTQR-UHFFFAOYSA-N	508.982	3.473	0	1	KGAF	
CC(C)Oc1cc(NC(=O)c2cc(Br)c(Br)[nH]2)ccc1C(=O)NCC(=O)O	1857632470	WIJDXVKSDUYBTL-UHFFFAOYSA-N	503.147	3.394	0	1	KGAF	
CC=C(C)C(=O)O[C@H](C)[C@@]1(O)CC[C@@]2(O)[C@]3(O)C=C[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@@]21C	2356404386	MPSUNEYIVKMSKH-SAOJEFOKSA-N	610.744	3.375	0	1	KGAF	
CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC=CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@H]1C	2356424341	OLPMWTXTIALTJI-OLUWHARWSA-N	708.930	3.080	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(=O)c2ccco2)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H](OC(=O)C(C)C)[C@H](OC(=O)c4cccnc4)[C@@]12COC(=O)C(C)C)[C@H]3OC(C)=O	2356424360	SOGJLGVGJBDBSD-QVSQCJPMSA-N	757.786	3.375	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C	2356476758	PFSHVBJLBKINQV-BKNMONHFSA-N	534.701	3.379	0	1	KGAF	
COc1ccc([C@@H]2[C@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCCCN2)cc1	2356664840	KDRHYFNTQHAJJK-NJFISIKYSA-N	622.763	3.445	0	1	KGAF	
CC1(C)CC[C@@]2(C(=O)O)[C@@H]([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)C[C@](C)(C(=O)O)[C@@H]5CC[C@@]43C)[C@H]2C1	2356737129	WUGWTCJZTVXURN-BBPAEMMDSA-N	648.834	3.367	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC(=O)[C@@H](N(C)C)C(C)(C)C)[C@@H](C)CC)Oc2ccc(OC)c(c2)C=CNC1=O	2356742988	RCKFUKVJGBBKDD-DYJPOHNRSA-N	627.827	3.182	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC1=O	2356761323	XYNAVBNWRSKIDD-DBNDBAKVSA-N	712.977	3.382	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2C[C@H]3C[C@@]45CCC[C@@H]4C=C3C[C@H]2c2cccc(c2)C[C@H]2C[C@@](C)(C[C@H](N)N2)NC[C@](O)(CC(=O)O)CC5)[C@H](N2CC=NC2)C[C@H]1O	2356841777	MHPKRPLSYGEZBC-BAKHZYQYSA-N	747.038	3.415	0	1	KGAF	
CCOC(=O)C1=CC(=C2C[C@@H](c3ccc4c(c3)=CCN=4)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCC1)C3	2356852983	QVDRFKQQBLQHSO-WERWPQFHSA-N	657.760	3.194	0	1	KGAF	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)[C@@H](O)[C@H](O)[C@]3(CO)[C@H](O)[C@H](O)[C@]21C	95568698	DZVVEETZRZUXLI-YFACHRJKSA-N	506.724	3.025	0	3	KGAF	
O=C1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2CN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3)[C@H]12	199356324	WTQJGRMKQLIJDK-AEFDYNLKSA-N	500.576	3.443	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](NCCCN1CCCC1=O)c1cc(C(=O)NCc3ccccc3)ccc1O2	2491833	LRRNKWFJUFUKMY-SANMLTNESA-N	518.658	3.423	0	1	KGAF	
O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1	3932414	VSANDTNNMCAWJM-IBGZPJMESA-N	521.686	3.057	0	1	KGAF	
COCCOCCCc1cc(O)c([C@@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1	13756564	MEMPZWYMKIENFT-HSZRJFAPSA-N	517.604	3.017	0	1	KGAF	
O=S1(=O)CCc2ccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)cc21	13983855	UWGUEILEOYAYSM-SANMLTNESA-N	505.677	3.437	0	1	KGAF	
CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@H]2CC(=O)N2CCC(C(=O)O)CC2)cc1	26186455	YHXZONLQFOMVSY-RUZDIDTESA-N	672.229	3.475	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)OC[C@@H]2Cc2ccccc2)cc1	27200090	MJZRNKNFJITYEZ-XZOQPEGZSA-N	502.633	3.301	0	1	KGAF	
O=C1c2ccccc2C(=O)N1CC[n+]1ccc(CCCc2cc[n+](CCN3C(=O)c4ccccc4C3=O)cc2)cc1	27984037	HLUKJECPCWDFDB-UHFFFAOYSA-N	546.627	3.029	0	1	KGAF	
C[C@@H](NCCN1CCOCC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	28345841	DKMUIQJKELMNOP-WTWHSOPRSA-N	659.275	3.413	0	1	KGAF	
Cc1c(CN(C)C[C@@H](O)c2ccccn2)sc2c(=O)c(C(=O)NCc3ccc(Cl)nc3)cn(C)c12	28822540	AUPMVQHQUVCDNJ-LJQANCHMSA-N	512.035	3.447	0	1	KGAF	
COc1cccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cn(CCCN(C)C)cn4)n(C)c3)n(C)c2)c1	28863576	FDJWIDVPVVSYMJ-UHFFFAOYSA-N	546.632	3.277	0	1	KGAF	
CC1(C)CN=C([C@H](Cc2ccc([C@H]3CC(O)=NS3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1	28977464	MPATWCVMQRCFQR-RBUKOAKNSA-N	558.604	3.106	0	1	KGAF	
O=S(=O)(N[C@@H](Cc1ccc([C@@H]2CC(O)=NS2(=O)=O)cc1)C1=NC[C@@H](Cc2ccccc2F)N1)c1cccc(F)c1	28977589	HRQDONKCLCDEJL-ZODMCCGTSA-N	588.658	3.199	0	1	KGAF	
CC(C)Cn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(Br)cc4)nn3C)nc2n(CC(C)C)c1=O	29226058	FZNUJUKLAFMKBH-UHFFFAOYSA-N	572.464	3.379	0	1	KGAF	
CC(=O)Oc1ccc([C@@H]2Oc3cccc(OC(C)=O)c3[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(OC(C)=O)c1	86043841	KQDAWEWEMDSTBA-GVAUOCQISA-N	500.456	3.132	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95826277	LFTYQKNHTUVECK-DMPWYTOCSA-N	604.648	3.042	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1	95900777	DFSRPXMSRAMRJF-IIKILRQQSA-N	509.603	3.460	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1	104534793	QABQEMZIWRFVQD-PKTZIBPZSA-N	557.644	3.041	0	1	KGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1	104945330	CJQJQXADGXMBEA-XMMPIXPASA-N	572.753	3.037	0	1	KGAF	
Cn1cc([S@](C)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12	150520460	ZPFIHEYGLZTEPN-PSXMRANNSA-N	525.034	3.233	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1	150575677	IGOVYDOKSXDRRG-CJKMZNBCSA-N	710.729	3.114	0	1	KGAF	
C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2C[C@@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C	169292264	FINYNECBRYBQJR-MSVIOBHWSA-N	659.817	3.132	0	1	KGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	169299184	HLAQKRNXANUYHB-BTOTXXJNSA-N	575.194	3.318	0	1	KGAF	
CN[C@H](Cc1ccccc1)C(=O)N(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C	169692106	IHDGRMXKGXPBRQ-VYLJALPRSA-N	853.974	3.309	0	1	KGAF	
COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@@H](O)[C@@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1	238734546	DAPAQENNNINUPW-CNOAYUONSA-N	505.567	3.051	0	1	KGAF	
CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N[C@@H]12)C(C)C	238775037	IMOPNDYCCIZBPJ-DTVKCYKWSA-N	530.581	3.095	0	1	KGAF	
COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](C)N1CCC([C@H](C)N(C)[C@@H](C)C(=O)O)=C[C@@H](Cc2ccccc2)C1)C(C)C)C(C)C	261084050	CFBIDGRJQSJSBP-LPXVLEFPSA-N	600.801	3.114	0	1	KGAF	
COC(=O)[C@H](N[P@](=O)(OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@H]1F)OCC(Cl)(Cl)Cl)C(C)C	299808496	WUBZKMYXKOPVEY-BYTLEVQQSA-N	568.750	3.182	0	1	KGAF	
CCOC(=O)c1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586938034	UFALOHJSPQVMDP-OAQYLSRUSA-N	551.673	3.242	0	1	KGAF	
CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1	586948901	MQTLBZNZAHOOQR-UHFFFAOYSA-N	521.559	3.422	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cc(OCCC(C)C)c(Br)cc2[nH]1	587224743	MWLJJNVDOKIFHO-FVJLSDCUSA-N	609.566	3.243	0	1	KGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)OCc1ccccc1	587227062	YHZXKDMAOPVTCE-LQFQNGICSA-N	731.854	3.194	0	1	KGAF	
C[C@@]1(c2cccc(-c3cccc(N)c3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587297528	HXXTXAWVYWRTKW-LMQCMXTLSA-N	627.646	3.061	0	1	KGAF	
COc1cccc(COc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587306625	KNNLTKMRHOQCSA-BGQHGEOJSA-N	658.656	3.225	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2scc(Br)c2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587313384	HACLXALQDJOCRS-GKZIPNETSA-N	686.327	3.224	0	1	KGAF	
CCOc1ccc(OCc2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)cc1	587313733	DRAKRCKETAOGHF-ZRNVJYDMSA-N	662.644	3.208	0	1	KGAF	
CCOC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C(=O)OCC	587426536	DEIZWAINZHWCKS-DWXRJYCRSA-N	509.490	3.122	0	1	KGAF	
COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O	587437114	DEDFXZOEBMIPNI-KCWXNJEJSA-N	552.587	3.243	0	1	KGAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc4c(c1)OCCOCCOCCOCCOCCO4)[C@@H](C2)C3=O	587452723	KUYGFMZKWAPASV-RBISFHTESA-N	514.571	3.196	0	1	KGAF	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1	587789646	AHHICUSNVAEMBW-IVZQSRNASA-N	544.425	3.498	0	1	KGAF	
CC(C)C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@](C)(Cl)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)C	1772570517	NNZAJJMHHFXHDL-VWXWTAOGSA-N	587.994	3.364	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@](C)(O)[C@](C)([C@H](CC2=CC(=O)OC2)OC(C)=O)[C@H]2CCC=C(C)[C@@]12C	2356335788	CXZGGRDSOZLEIU-QGUQYADKSA-N	520.619	3.424	0	1	KGAF	
CC=C(C)C(=O)O[C@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2cc[nH]c(=N)c2CCC[C@@]1(C)O3	2356362550	GHRNHSKZXDJVHA-RBTNQOKQSA-N	506.555	3.297	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O	2356388218	XAIMRQJRAHWSLF-JMOFZHCBSA-N	569.655	3.279	0	1	KGAF	
CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(O)cc2CCN1O[C@]1(C)OC[C@H](O)[C@H](O)[C@H]1O	2356436991	CKIJLHKLOAUUBM-KQRHYRRESA-N	628.763	3.114	0	1	KGAF	
COc1cc([C@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@@H]2CO[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)ccc1OC(C)=O	2356526798	MFQUSXBHUGRXAB-OBOFOWAESA-N	774.769	3.442	0	1	KGAF	
CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](O)(CCN)[C@@H](C[C@@H](O)C=CC=CC1CCCCC1)OP(=O)(O)O	2356637794	GAIPQMSJLNWRGC-JRYGSTJPSA-N	513.568	3.052	0	1	KGAF	
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O[C@@H]1c3cc(O)cc(O)c3C(=O)O[C@@]1(C)O)C(=O)OC2	2356648543	HFLIGULWCMOSDN-SHQCIBLASA-N	528.510	3.223	0	1	KGAF	
CO[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@H]([C@@](C)(O)CCC=C(C)CO[C@H]5O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]34C)C2(C)C)[C@@H](O)[C@@H](O)[C@H]1O	2356680854	WSHMMKXNPQFVHR-KMUPGFSVSA-N	785.025	3.374	0	1	KGAF	
CC=C(C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)[C@](C)(O)[C@@H](C)OC(=O)C(C)=CC	2356719491	ZRIPUCKVADXGIX-KQRICDDGSA-N	622.664	3.238	0	1	KGAF	
CC(=O)Nc1ccc(NC(=O)CCNC(=O)[C@H]2Cc3cc(NC(C)=O)ccc3N3C[C@H]4C[C@@H](c5cccc(=O)n5C4)[C@@H]23)cc1	2356767124	PWGRUUJIILIZTP-COYZCZGYSA-N	596.688	3.075	0	1	KGAF	
CCCCC[C@H]1CCC[C@@]1(O)[C@H]1O[C@@H](Oc2cc(C(=O)O)cc3cc(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O	2356767679	FQGLFEBVICMQDN-VGYPSXERSA-N	546.613	3.053	0	1	KGAF	
CCN[C@H](CCC1=CCNC(N)=C1)COc1cc([C@@H]2C[C@@H](O)C[C@@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O	2356814786	CLDKKSHLFNGAKV-RAKSCHNQSA-N	599.725	3.116	0	1	KGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC	4075593	RMACZRJSFHDYIQ-ZFJSRUIDSA-N	559.461	3.409	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@@H](C2CCCCC2)CCN1C(=O)[C@H](NC(=O)[C@H](N[C@H](O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1	28095269	JRCBDJUHNKIGTH-KARPEBQVSA-N	723.960	3.467	0	1	KGAF	
Cc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)c(S(=O)(=O)c2ccccc2F)c1	28526419	LVSUJQTXHIJZSG-INIZCTEOSA-N	511.618	3.410	0	1	KGAF	
CCOc1ccccc1-n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2cc(OC)c(OC)cc2c1=O	36382835	KVRGCXHKVNSMJL-UHFFFAOYSA-N	518.570	3.353	0	1	KGAF	
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](CS(C)(=O)=O)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	44431450	WWQJVAJFVHSUTB-ADLFWFRXSA-N	564.133	3.007	0	1	KGAF	
CC1(C)[C@H]2[C@H]3C(=O)N[C@H](C(=O)C(N)=O)CCCCCCCCC[C@H](NC(=O)N[C@H](C(=O)C4CC4)C4CCCCC4)C(=O)N3C[C@H]21	49898842	WRVODXMWQBCAPK-KNGAAHSMSA-N	627.827	3.129	0	1	KGAF	
CN1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC(F)(F)C(=O)N4C)cc2)CC1	59223233	BAVKHKJJAGWXBX-UHFFFAOYSA-N	513.593	3.405	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	82125384	BOKGMKMDYWXZHS-JOCHJYFZSA-N	504.635	3.438	0	1	KGAF	
C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1	85595239	RZIQFNYLYZSSCW-HSNAVMNPSA-N	629.714	3.330	0	1	KGAF	biogenic,in-vitro
Cc1cccc2cc(Cn3nc(-c4cnn(CCO)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12	88346073	PFRLTIZDNKOVEF-UHFFFAOYSA-N	510.533	3.064	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1	95549225	WYFXWUPYXCJJHI-FJOVIRCFSA-N	771.960	3.436	0	1	KGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95568362	MRHMXTIRULDPKA-FBNDAJROSA-N	509.509	3.313	0	1	KGAF	
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](Oc4ccccc4)[C@H]21)C3(C)C	95612416	FBJUKXHZSSWCOY-JBXYBXCZSA-N	779.880	3.482	0	1	KGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)Cc1ccccn1)[C@H](C)CO2	95690641	MKBXFNPKCUJSKG-UMEGOILYSA-N	510.635	3.396	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95773784	VFBXZESSZXKRAU-DKGMKSHISA-N	597.709	3.477	0	1	KGAF	
CCCC(=O)N(CCc1c[nH]c2ccccc12)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O	95783749	PKSGJRYGBNSHAS-ALTZYDRJSA-N	691.563	3.060	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O	95848600	VVANIYUOJDKOTI-VXLXPWSCSA-N	575.622	3.447	0	1	KGAF	
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95852839	UGHRLCJQQBYBPV-YRKFHGTDSA-N	512.651	3.349	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95861455	LZNPRJDEOAAYQM-DGGJZMOXSA-N	550.616	3.323	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1	95885402	HVUATDLDOVDXQF-GRSYGWAWSA-N	518.010	3.196	0	1	KGAF	
CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C(=O)OCOP(=O)(O)O)C4CC4)ccc3C)c2c1C	96928073	XVNYGLUOANXPFY-UHFFFAOYSA-N	560.504	3.038	0	1	KGAF	
CC(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(O)(C6)C5)c4ccccc43)nc2)CC1	101676309	VANVYRKGPFYCRZ-UXGPCAGPSA-N	530.673	3.357	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCOc3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104626681	FJHXUFYJIJDQCC-NSOVKSMOSA-N	545.636	3.149	0	1	KGAF	
O=C(N[C@H](CSCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(Nc2ccccc2)n1	104962070	SVIVQFAYYYMSPJ-RUZDIDTESA-N	569.753	3.384	0	1	KGAF	
O=C(NCCCC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N[C@H]1CCCCNC1=O)OCc1ccccc1	104963620	ZCMZHNZWMAUIKC-GOTSBHOMSA-N	605.648	3.050	0	1	KGAF	
CC[C@@H](COC)Nc1nc(N2CCN(CCNC(=O)c3cc(F)ccc3C)CC2)nc2cc(OC)c(OC)cc12	105126403	QSJMYOKHYCSCST-NRFANRHFSA-N	554.667	3.483	0	1	KGAF	
CC(C)[C@@H](N)C(=O)N1[C@H]2CC[C@H]1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2	118598506	LAUNQECSFQRQEV-JCYRPKCISA-N	587.729	3.186	0	1	KGAF	
NC(=O)c1cc(Br)cc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1	148397244	OZPVSKRHRKXXSP-ACJLOTCBSA-N	531.342	3.013	0	1	KGAF	
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCCN2CCCC2=O)n1	148459788	XIWRKNQYDLSGCU-UHFFFAOYSA-N	536.555	3.073	0	1	KGAF	
CONC(=O)[C@@]12CC3C[C@@H](C1)[C@@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2	150530549	OPLQSNBBJNOQAA-WEZGPEBFSA-N	649.818	3.236	0	1	KGAF	
NC(=O)C1=c2ncnc(N[C@H](CCN3CCCC3)c3cccc(NC(=O)c4ccc(Br)cc4)c3)c2=CCC1	166951758	PDULEZONFAQVLI-RUZDIDTESA-N	575.511	3.341	0	1	KGAF	
CCOC(=O)C1=C(N)N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2N=C1	169332695	FTXNPYIPSVJOQQ-UHFFFAOYSA-N	582.440	3.009	0	1	KGAF	
COC(=O)c1cccc(N2CC(=O)[C@H](C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)c1	169717343	DKWABUDIZOTFHX-XMMPIXPASA-N	510.543	3.448	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O	203742773	CPFXCSLAAJOPLW-IHJNOYNJSA-N	801.875	3.120	0	1	KGAF	
CC(C)[C@H](N)C(=O)OCN1C(=O)N/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O	205051696	FADMBQWEFQDAJU-KFBXQALZSA-N	556.986	3.216	0	1	KGAF	
CCOC(=O)C1=C(CN2CCO[C@H](CC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br	211073701	DKIVMEDHCYQDRF-VLIAUNLRSA-N	567.437	3.129	0	1	KGAF	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35C[C@@H](O)[C@]2(C)[C@H]1[C@]1(C)CC[C@H](C(C)(C)O)O1	255243626	NECJXTJQUCDULP-IHWNBUOKSA-N	664.877	3.471	0	1	KGAF	
Oc1ccc([C@@]23Oc4cc(O)cc(O)c4[C@@H](c4c(cc(O)c5c4O[C@H](c4cc(O)cc(O)c4)[C@@H](O)C5)O2)[C@H]3O)cc1	257413142	FCJSPNBYCRWDHZ-FIBQZXEASA-N	560.511	3.088	0	1	KGAF	endogenous,in-man
CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCC(O)CC4)CC3)n2)CC1	261079144	BKDFUBKUTUBYSW-HZCBDIJESA-N	580.755	3.388	0	1	KGAF	
N=C(N)c1cccc(COc2cc(OCc3cccc(C(=N)N)c3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)c1	261173991	UKPKEJBTCDGYRU-RQNOJGIXSA-N	514.630	3.412	0	1	KGAF	
NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)cc2)cc1	261193323	ZZSBXPCSUXHMJJ-UHFFFAOYSA-N	550.618	3.153	0	1	KGAF	
O=C(c1ccc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1	586960276	NYCVXKVLUGFMEG-PSXMRANNSA-N	502.640	3.351	0	1	KGAF	
O=S(=O)(NCc1nc2c(Br)cnc(Br)c2[nH]1)c1ccc(F)c(F)c1F	587134704	VXUZKCJAGNURQZ-UHFFFAOYSA-N	500.094	3.379	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Br)cc(C(F)(F)F)c2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587290678	KRVPPWACCVXYJJ-OLWZCUMPSA-N	685.398	3.124	0	1	KGAF	
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CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)c1	95568010	UGLMBUHVXGSGAG-UHFFFAOYSA-N	540.624	3.000	0	3	KGAF	
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CCCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1	26182855	RIYUIUNKMCLGDL-CDJBGAEWSA-N	521.507	3.214	0	1	KGAF	
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C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57C[C@@H](O)[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O	255210011	FTBSUGCQOXDFJU-BZNLTHMLSA-N	620.824	3.121	0	1	KGAF	
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COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5[C@@](C)(O)[C@H](C)CC[C@@]5(C(=O)O)CC[C@@]34C)[C@@]2(C)CO)[C@@H](O)[C@H](O)[C@H]1O	2356752847	WYLAEPYZLFYENC-GZBOAVDQSA-N	678.860	3.182	0	1	KGAF	
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CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1-c1cccnc1	13558432	VCRUNBGAELNLJL-UHFFFAOYSA-N	519.048	3.166	0	1	KGAF	
C[C@H](O)COc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1	14943111	SPEPPPKXFJRIFN-AVFWISQGSA-N	617.784	3.329	0	1	KGAF	
O=C(O)CCCCCCC(=O)Nc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1	26576511	ACGGZTKDDKCUTM-GJEUYDLNSA-N	586.670	3.398	0	1	KGAF	
C[C@@]1(O)[C@H](O)[C@@H](CO[P@]2(=O)OCC[C@H](c3ccc(Cl)c(Cl)c3)O2)O[C@H]1n1cnc2c(N)ncnc21	28710203	CUECTOOFUJAKIT-ZTABDABISA-N	546.304	3.028	0	1	KGAF	
CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C1CCCCC1	29390708	NRXQAECBMWPEJK-OVHUPFAXSA-N	661.866	3.212	0	1	KGAF	
CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1	43860786	QWTDCDSWAVIWER-DVZRJHCKSA-N	562.700	3.027	0	1	KGAF	in-vitro
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@@H](OCC5CC5)C4)cc3)nn3cccc23)n[nH]1	72182184	XQBLYDOGTIKRAE-VXKWHMMOSA-N	534.646	3.066	0	1	KGAF	
CC(C)(C)CC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1	82201308	HTOHUAQNUAUYMD-IBGZPJMESA-N	505.619	3.008	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCCN(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95848126	PMLHJQWQXDUQJQ-LGVUCKNBSA-N	569.703	3.360	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@@H](CC(=O)Nc3cc(F)ccc3F)CC[C@@H]21	95868298	FYGJZVUUIYIWHF-OUPRXKBMSA-N	537.523	3.417	0	1	KGAF	
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1	95899300	OHODHYUDYLBOHG-WUHHYYHUSA-N	500.617	3.321	0	1	KGAF	
COc1cc(OC)c(F)c(-c2ccc(C(=O)NC3=NC(CN4CCOCC4)=CC3)c3nccnc23)c1F	96173420	FTDQCEJGPLQTFT-UHFFFAOYSA-N	509.513	3.340	0	1	KGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](CN1CC2)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1	100406030	BENLNNHVUOCUNH-RQBNJVACSA-N	510.587	3.275	0	1	KGAF	
C[C@@H]1O[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[C@@H](O)[C@H]1O	118937662	NQOMDNMTNVQXRR-URGLVJKQSA-N	504.664	3.485	0	1	KGAF	in-man
O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@@H](CCS(=O)(=O)c1ccccc1)NC(=O)N1CCOCC1	150592958	HEQKSWIZMNJEOX-XIFGZPMMSA-N	639.796	3.366	0	1	KGAF	
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@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	169304461	JRXJHMSKXWRYCH-XQHJWMCWSA-N	849.883	3.413	0	1	KGAF	
CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(O)C(=O)[C@@H](C)C=CC(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C	254088405	MBPOQWRCOVCSFD-OMBSYNSOSA-N	752.851	3.483	0	1	KGAF	
Cc1cc(Nc2nc(N[C@H]3CC[C@H](O)CC3)c(Cl)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1	261151500	OZHDGGPIVQKPDI-XYWHTSSQSA-N	557.143	3.213	0	1	KGAF	
CN(CCC1CCNCC1)C(=O)N1CCN(C(=O)O[C@H]2CCC[C@@H](OC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CCC2)CC1	299807573	FOGMJDRQXKYARN-QRRGNZNSSA-N	726.924	3.243	0	1	KGAF	
COC(=O)c1cc(Br)c2[nH]c(CNS(=O)(=O)c3ccc(Br)s3)nc2c1	586942275	JGYFWVVBEATAIR-UHFFFAOYSA-N	509.201	3.415	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2ccc(OC(F)F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289104	LIUKQOACCQLAQT-HAGJMFOQSA-N	664.610	3.441	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Br)cc2OC(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291326	ZEYOVWZALQWMEL-RNPBDUJBSA-N	685.398	3.298	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(Cl)cc2)(c2cc(F)ccc2O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293553	JONAQYMMZQPNLD-NDEKLWFNSA-N	667.038	3.338	0	1	KGAF	
CC(C)(C)OC(=O)N1CCCc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc21	587304092	XIKCTBKTRZTNQB-HJSWHDQHSA-N	677.703	3.325	0	1	KGAF	
CC(C)C[C@@H](c1ccccc1)[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310770	LOFREZFBZZNMHM-QZERHOKQSA-N	592.641	3.094	0	1	KGAF	
COc1ccc(-c2nc(C)c([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1	587318500	QHNBRJWGXXMKLE-RPVTYELGSA-N	663.701	3.252	0	1	KGAF	
Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)C(=O)N2C)o1	587338631	UETDMYGMIDSBMQ-IJPIXGRMSA-N	672.645	3.224	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@](Cn2ccccc2=O)(c2ccc(Cl)cc2)N1	963687515	NTEJKIIRQVQJQJ-NCZODNFJSA-N	558.034	3.478	0	1	KGAF	
CCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCCC[C@@H]1O[C@H]3[C@H]4C[C@@H]([C@H]3O1)[C@@H](C(=O)NCCNC(=N)N)[C@@H]4C(=O)NCCNC(=N)N)C2=O	1857540430	CPJCWCSEMZIUIX-XDMYKQCTSA-N	803.022	3.349	0	1	KGAF	
COc1cc(CN2CC3(COC3)C2)ccc1OC1CN(C(=O)c2nnc(-c3ccc(C(F)F)cc3)o2)C1	1857571704	KIWXHABKMOJHAM-UHFFFAOYSA-N	512.513	3.418	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5[C@H](O)C[C@@]43C)[C@@]2(C)C1	2356380290	ZINJZSRETRVXCD-MSOBLNIOSA-N	650.850	3.001	0	1	KGAF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)CC[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCCO)COC[C@@H]6C[C@@]78CCC[C@@H]7NN[C@@]4(C8)[C@@H]65)[C@@H](O)[C@H]3O)c2c1O	2356697131	KQAKHTGRGOWWEK-HKIXSPOWSA-N	844.955	3.425	0	1	KGAF	
O=C(O)CNC(=O)C=CCCCCC[C@@H]1O[C@@]2(CCCCC[C@H](O)[C@@H](O)CCCCCCCOC[C@@H](CO)NS(=O)(=O)O)CCC[C@H]1O2	2356789232	DAVDCTJXQUAOEC-MZFRIXKKSA-N	708.912	3.141	0	1	KGAF	
CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21	763259	OCOAKHQJIZQCQX-QHCPKHFHSA-N	512.651	3.339	0	1	KGAF	
CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1	765494	YEAHEUKYQXLYJD-MUUNZHRXSA-N	592.737	3.271	0	1	KGAF	
CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	787870	BFUQFOAPDYEAAO-BVAGGSTKSA-N	565.740	3.389	0	1	KGAF	
COCCCN(C(C)=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	2491748	WDJZXIAWIIQPDQ-AREMUKBSSA-N	522.646	3.289	0	1	KGAF	
CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1OCCO1	13780897	ZUISPZKCFZDABE-YZIHRLCOSA-N	504.624	3.466	0	1	KGAF	
CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NCc1ccccc1	14946709	MEZXDYQEWYAFNS-NSVAZKTRSA-N	643.826	3.278	0	1	KGAF	
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C	14947862	PWBQMVUCCVWDEJ-PGTXEGAYSA-N	630.783	3.146	0	1	KGAF	
C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)Nc1nnc(S)s1	14948792	QJVFJOYLFWWFDX-OXJNMPFZSA-N	584.749	3.079	0	1	KGAF	
CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O	28472073	PBBYYGCXAHKQFJ-YLMNRMNTSA-N	574.623	3.164	0	1	KGAF	
CC(=O)c1ccccc1NC(=O)c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1	28771391	GCGFNLKBMXKEBC-UIOOFZCWSA-N	527.577	3.445	0	1	KGAF	
Cc1c(CN(C)C[C@@H](O)c2cccnn2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12	28822543	MDPSRUKFOJRZDR-HXUWFJFHSA-N	512.035	3.447	0	1	KGAF	
CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC[C@H](C(N)=O)C3)cc2OC)ncc1Br	49708518	GJBCCJLNWRJQSU-HNNXBMFYSA-N	590.504	3.345	0	1	KGAF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)CON1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	58584340	ASYDZESOXVSRHJ-XCEDRNMUSA-N	587.673	3.363	0	1	KGAF	
CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)ccc1OC	82196529	GCAUFBQSGQKRIU-VWNXMTODSA-N	504.587	3.043	0	1	KGAF	
COc1cc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc(OC)c1	82197685	MHJOACORXVKEFK-VPUSJEBWSA-N	518.614	3.085	0	1	KGAF	
CC(C)CCC1=[N+](O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@H]2O)C=C2C=CN=C21	85504351	JBGPPINHVQYNRH-GELYNZBESA-O	675.667	3.065	0	1	KGAF	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2CC3(CN(Cc4ccncc4)[C@@H](CO)c4[nH]c5cc(OC)ccc5c43)C2)cc1	95664205	KBILZCBQCXBYER-VWLOTQADSA-N	534.638	3.072	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(C(=O)O)cc1)O2	95754955	FKZLNMHMENBKSO-GOHWNWGWSA-N	540.661	3.196	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C	95775156	XMJORTYFQKAEEV-LZCXECNNSA-N	524.662	3.067	0	1	KGAF	
CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)C2=O	95837137	UGWYHUMMXSJLSL-GGUMNFRJSA-N	555.632	3.329	0	1	KGAF	
C/C(=C\C(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	96085534	JIEMCPGFAXNCQW-XVYZEKPJSA-N	640.821	3.432	0	1	KGAF	in-vitro
CNC(=O)Nc1ccc(-c2nc(N3[C@H]4CC[C@H]3COC4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	101286066	PMAPHSJLODNDBF-PMACEKPBSA-N	520.594	3.016	0	1	KGAF	
CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	104497852	MASQXLKRBFRSHY-PVHODMMVSA-N	539.673	3.055	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC	104598885	UYMBIEANIMKRCC-ISJGIBHGSA-N	565.648	3.473	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4ccc(Br)cc4)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105130174	GTYGSLZFIMTGEK-ICSRJNTNSA-N	583.487	3.499	0	1	KGAF	
COc1ccc(C(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCNC(=N)N)N2)c(OC)c1	118689271	OJOHMJHTJUYUDU-SVEHJYQDSA-N	586.737	3.088	0	1	KGAF	
O=C(Nc1nnc(CCSCCc2nnc(NC(=O)c3ccccc3CO)s2)s1)c1ccccc1CO	169697961	SRMKZRLDTVVSOD-UHFFFAOYSA-N	556.695	3.397	0	1	KGAF	
Cc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-c4cc(Cl)cc(F)c4-c4nnn(C)n4)cc3F)COC2)on1	169710382	XEPXEQLAYKAMTP-CYBMUJFWSA-N	557.945	3.148	0	1	KGAF	
CC[C@H]1CCCCN1CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1	195413844	VYJVJQGVILDYNS-HPFOHCSSSA-N	564.727	3.498	0	1	KGAF	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CNNc4ccc([N+](=O)[O-])cc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1	219453168	WKEIWHWLHVMMTM-SEFGFODJSA-N	544.004	3.377	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1	299826795	MULWYLFLHDMZRF-DTUIHZRSSA-N	761.965	3.208	0	1	KGAF	
O=C(CO)O[C@H]1CC[C@H](N2CCN(C(=O)c3nc4c(C(F)(F)F)cc(C5CC5)cn4c3Cl)CC2=O)CC1	299845628	FZYZMBASDKYKEK-WKILWMFISA-N	542.942	3.015	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CCCCN)C(=O)N2	299885697	VVTOWOHIRNQZDI-YEOMKBMOSA-N	637.822	3.415	0	1	KGAF	
O=C(c1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1)N1CCN(CCO)CC1	587092207	STGRLYUUKPVEBG-UHFFFAOYSA-N	517.430	3.335	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(N3CCN(C)CC3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587204981	MUUUINZCVWNNKS-OYKDXHIPSA-N	629.762	3.336	0	1	KGAF	
COc1cc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2cc1Cl	587231120	MRBCNDQZVHAOJI-UHFFFAOYSA-N	678.220	3.425	0	1	KGAF	
C[C@]1(c2ccc3ncc(Br)cc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284753	DJFPLMQHHUAZPP-JQEKMVKZSA-N	666.477	3.122	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OCc4ccccc4)c(F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289052	BKHSNFUMRRBZNS-ZRNVJYDMSA-N	646.620	3.355	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2nn(Cc4ccccc4)c4ccccc24)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587297238	ANNGHKMNXLSGBX-BYXPOVJDSA-N	652.656	3.035	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cnc(-c4ccc5ccccc5c4)nc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587301669	JJGKNKBWYZPDDT-DPCMOAADSA-N	650.640	3.247	0	1	KGAF	
Cc1c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccn2c1C(=O)c1ccccc1	587304253	GNTOHGMIKKNMPA-NRDBGHATSA-N	679.678	3.429	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3CCC(C(N)=O)CC3)nc12	587789992	BDGAEPNAPVZKHQ-QKKBWIMNSA-N	528.426	3.230	0	1	KGAF	
CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](NC)CO3)c2n1	653714992	SGTPEULULIFDRG-RXAXNXDRSA-N	506.994	3.485	0	1	KGAF	
Cc1cn(CCC(=O)N[C@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)cn1	1857608720	WQIMFWBSMIFVJQ-AWEZNQCLSA-N	501.946	3.117	0	1	KGAF	
COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)Oc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC	1857655975	ZDEIOYAKMUNFOA-ZRBLBEILSA-N	583.634	3.136	0	1	KGAF	
COc1cc(C[C@@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)[C@@H](CO)[C@@H](c2ccc(O)c(CO)c2)O3)ccc1O	2356674219	ZKBZZOUBKBLDJG-ZTFFSLEMSA-N	536.577	3.391	0	1	KGAF	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C	2356680835	WAQCRPPEESZBBB-XTHOYBABSA-N	550.733	3.340	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H]4[C@](O)(CC[C@H]5CCC[C@]54O)[C@@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1	2356768959	YHWUGQWUQASDQB-HKEWGSRYSA-N	592.641	3.249	0	1	KGAF	
O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)NCCO	72135921	WSDXRSJABXGJPH-ZYVBRBOESA-N	535.616	3.201	0	3	KGAF	
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CC(=O)OCc1ccccc1	14946640	RKTCQUKRUWVINW-OZNIXHKMSA-N	545.680	3.307	0	1	KGAF	
CCCC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O	25996064	UIJGLNLFNCUJOR-XCWBOAQFSA-N	505.358	3.225	0	1	KGAF	
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	26260410	HEVRJSCSSRQFER-AUAHOFGGSA-N	661.866	3.212	0	1	KGAF	
CCO/C(O)=C1\C(COCCNc2n[nH]c(=O)[nH]2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl	27652423	KWUWBNSVYMXREC-TXCMAPRMSA-N	526.377	3.325	0	1	KGAF	
COC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12	27756172	UQUFRFSCUYVXBM-MGORBXMFSA-N	655.796	3.263	0	1	KGAF	
O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(CN4CCNCC4)c23)c(F)c1	29040616	VSHBKTLTOHLWDO-UHFFFAOYSA-N	521.528	3.096	0	1	KGAF	
CC(C)COC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	29346091	RUMOJKZUMOVWRI-MZURWIMNSA-N	521.699	3.192	0	1	KGAF	
CNC(=O)c1cnc(Nc2ccc(OC[C@H](O)CN(C)C)cc2)nc1Nc1cccc(Br)c1	45323941	CYLIMBAEMIWOFX-GOSISDBHSA-N	515.412	3.387	0	1	KGAF	
CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(NS(C)(=O)=O)c1	49881809	PUNOHVAFQIIDRY-UHFFFAOYSA-N	526.984	3.089	0	1	KGAF	
COc1ccc(CCCC(=O)N(C)CCN(C)c2nc(NC[C@@H](C)O)c3cc(OC)c(OC)cc3n2)cc1	82118213	JEDLZVZCAUBJKM-LJQANCHMSA-N	525.650	3.366	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1	82166251	NMPVJPUASUIDBT-KAYWLYCHSA-N	520.674	3.398	0	1	KGAF	
COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC	82197677	RVWCDGQPLKCWOW-NOZRDPDXSA-N	518.614	3.085	0	1	KGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C	82236903	ZALRJGAFTYXTLG-GOTSBHOMSA-N	507.075	3.402	0	1	KGAF	
COc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\OCC3(C)CC3)C(=O)Nc3cccc(Cl)c3)CC2)cc1N	84652209	IFXFZRFLZSPXHF-ZHSDHNBTSA-N	591.134	3.199	0	1	KGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(Cc2ccccc2)CC1	95663681	GVEIPJLKEVVEJI-XMMPIXPASA-N	535.670	3.182	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C	95691867	HLIQDYQETVADJC-IECBHUPTSA-N	512.607	3.310	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCCN(C)C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95848874	PMLHJQWQXDUQJQ-BUEREQSYSA-N	569.703	3.360	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O	95861554	QIAXFYSMNZCFQH-GGJMMHKRSA-N	554.688	3.048	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@H]21	95891810	MZLAOYNCCFHIEG-QGPMSJSTSA-N	511.522	3.450	0	1	KGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CCNC(=O)OCc1ccccc1	104612149	NAQSWDHCUHUGRQ-VPIUVCPKSA-N	555.672	3.021	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)COc4cccc5ccccc45)CC3)nc(NCCCN3CCOCC3)c2cc1OC	105126924	CJNBBAYULGVLQF-UHFFFAOYSA-N	643.789	3.252	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CN(CC(F)(F)F)C3)c2)c1	114734648	YCWLCZRTIDHAIQ-UHFFFAOYSA-N	508.566	3.136	0	1	KGAF	
Cc1c(N2CCN[C@@H](c3ccccc3)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	116976436	ADEOHPQTUJXQAG-RRPNLBNLSA-N	531.607	3.496	0	1	KGAF	
CC(C)C(=O)NC[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149143265	DLDVMCFFRYADLW-UWUNEBHHSA-N	506.573	3.192	0	1	KGAF	
COc1cc([C@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@@H]2COC(C)=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	162502988	BVKLRJRBEWRCFB-AWMUEYROSA-N	774.769	3.442	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)O)C(C)C	169710412	UBTGPGOCOVJAAP-TTYQAKDZSA-N	995.280	3.320	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@@H](C[C@]1(C)[C@@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1	238752278	JPFTWOXTEMZXOG-YARPZTAUSA-N	592.682	3.456	0	1	KGAF	
CC(C)CC(=O)O[C@@H]1/C=C\C=C\C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C	263614949	ZAVYYYQORHVVFN-GONPTSPMSA-N	794.935	3.038	0	1	KGAF	in-vitro
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3ccco3)C2)c1	299875852	DPAVGPMQMBHXEN-FCEUIQTBSA-N	513.591	3.214	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2	299881840	OTGVZYXRZRMJEG-HDYLNDSGSA-N	543.753	3.166	0	1	KGAF	
COC(=O)c1cc(Br)c2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1	587039865	GEXVYNPIWZYDHH-DBSRCYSRSA-N	581.537	3.124	0	1	KGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cccc(S(=O)(=O)N(C)C)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587176737	QEFPZBXEHJYNMB-OKILXGFUSA-N	571.654	3.177	0	1	KGAF	
O=C1c2ccccc2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(Cl)cc21	587283140	AINQPVJABCABJS-BFIDWZSYSA-N	659.043	3.038	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccn2-c2ccccc2C(F)(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587291062	YBVFEYMUBNPXAS-JQEKMVKZSA-N	655.578	3.447	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(I)cc2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292112	DCRYVRMJLSOTES-ABPSVTMWSA-N	727.298	3.004	0	1	KGAF	
C[C@@H]1N(C(c2ccccc2)c2ccccc2)C[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587302961	YBKWXFDSEUISLL-MOAKDHCGSA-N	667.711	3.128	0	1	KGAF	
C[C@]1(C[C@H](c2ccccc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587320094	NVZKUQQUXLEKFM-KRGBRZASSA-N	724.715	3.247	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)COc1c(C)cccc1C	961950517	MFEQRBWCNSEHPP-HEWUYBSCSA-N	529.637	3.289	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CCN(C3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772603249	LYAVIEYAONIMLB-UHFFFAOYSA-N	615.041	3.423	0	1	KGAF	
CCCNc1ccc(S(=O)(=O)NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1	1772635400	PJNGOEGZUBTGAF-IIFRUBFJSA-N	551.709	3.171	0	1	KGAF	
O=S(=O)(Nc1ccc([C@@]2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccccc1N1CCOCC1	1857744487	RDMAKZDUNYCYBT-VWLOTQADSA-N	542.708	3.398	0	1	KGAF	
COC1=C(CO)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@@H]5N4[C@@H]3CC[C@]5(O)[C@@H]3C=CC[C@H](C)C3)[C@H]2[C@H]1CO	2356293492	NBARSXZEHHLLFC-BJNGEJIGSA-N	537.653	3.075	0	1	KGAF	
CC(C)[C@@H]1Oc2ccc(cc2)C=CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C	2356587004	VQVWXDPUQDBOFU-CRNKYVSFSA-N	559.711	3.470	0	1	KGAF	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@@]3(C(=O)O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(=CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	2356643676	AXUIMUKZDQBKRQ-WLYRSESPSA-N	648.834	3.413	0	1	KGAF	
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(=O)[C@@]2(C[C@@H](OC)[C@@H]5C[C@@H]3[C@@H]2[C@H]5OC)[C@@H]14	2356676053	MQOIQKHNDYFUQO-KEEXKYSESA-N	664.796	3.128	0	1	KGAF	
COc1c2c(c(C)c3c1[C@H](OC(C)=O)[C@@H]1[C@](C)(C[C@H](O)[C@@]45O[C@@](OC)(CC[C@]14C)OC5(C)C)O3)COC2=O	2356717234	LAWHMUYVIUCKNM-VODTYJDGSA-N	532.586	3.475	0	1	KGAF	
CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C	2356742703	ULQXKOIGVXLOOC-WJYDCKGNSA-N	500.684	3.183	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@]5(O)CCC[C@@H]5CC[C@]4(O)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1	2356768960	YHWUGQWUQASDQB-MBYPRGGPSA-N	592.641	3.249	0	1	KGAF	
CNC(=N)N1CC[C@]2(CNCCO)CC[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@]52C1	2356866810	WHOBCNXQSQECBY-XDGIUYTHSA-N	608.824	3.301	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1	61946447	JAQAZMIPBREYNO-DCLXLUIPSA-N	514.671	3.264	0	3	KGAF	
CC(C)(C)NC(=O)N(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C1CCCCC1	26296283	AXYPLAIABYULIK-KCHLEUMXSA-N	609.768	3.388	0	1	KGAF	
N=C(N)N1CCC[C@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccc(Cl)cc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1	26501063	MUGUPBQORMXUFS-FPNNDXFKSA-N	678.259	3.374	0	1	KGAF	
C[C@H]1C(CN(c2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12	27740101	RXDQNJMPSDCZSF-SMGXNKOPSA-N	506.580	3.231	0	1	KGAF	
COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCc4ccncc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O	29045623	KJIKZGJCLCJFAU-UHFFFAOYSA-N	593.710	3.307	0	1	KGAF	
CC(C)S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)C1	38155325	NZILHJXIEFUDNZ-HXABMTEBSA-N	619.829	3.162	0	1	KGAF	
O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1	43527400	ZCUREEXBPWKEEY-JXALWOEJSA-N	507.075	3.290	0	1	KGAF	biogenic
COc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(O)c5)nc43)CC2)cn1	45336181	OEKPVDAQJATZGK-UHFFFAOYSA-N	501.591	3.276	0	1	KGAF	
CCOC(=O)CNC(=O)C(=O)[C@@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C)cc1	49777578	VEKLNYRHPODERA-RRPNLBNLSA-N	579.694	3.014	0	1	KGAF	
CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1	72126780	KLGSIEGKQXHQIC-VECIQGBVSA-N	733.310	3.315	0	1	KGAF	
COC(=O)c1ccc(O)c([C@H]2C3=C(O[C@H]2C(C)(C)O)[C@@H](C(=O)CCc2ccccc2)[C@@H](O)C=C3OC)c1	84154073	BUYHVQYKLADDJT-HZMCFHPPSA-N	508.567	3.409	0	1	KGAF	biogenic,in-vitro
COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1	95570562	HVUATDLDOVDXQF-GBAAUQCPSA-N	518.010	3.196	0	1	KGAF	
Cc1ncc(C2(O)CCC(N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)s1	95593115	AFSXROFWADTOSY-UHFFFAOYSA-N	520.581	3.456	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@H](C)[C@H](OC)CN(C)C3=O)c1	95690387	CTXMNAKEZUVJQX-IHMCZWCLSA-N	610.733	3.466	0	1	KGAF	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1	95701105	KTVMNORRSVWUCL-CEYNDMKZSA-N	516.660	3.389	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95818974	HQJOFRMQAQJUMZ-MPCDZSKCSA-N	581.135	3.340	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CCOCC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95854619	ZEKILAREJWKWNV-QQMNAOGKSA-N	557.648	3.041	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95860731	FRMOMYIPMMJEFV-KHCICDEESA-N	623.775	3.098	0	1	KGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC	104337360	MWPJKLPUJBHEAH-CLLDFNAGSA-N	578.776	3.253	0	1	KGAF	
NCCN(CCO)CCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1	104935547	IJVZIDQQCRVTBM-HNNXBMFYSA-N	566.499	3.028	0	1	KGAF	
N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cncc(C(F)(F)F)n3)CC2)C1	118807480	XXKCOXXPYUNIQL-UHFFFAOYSA-N	535.534	3.465	0	1	KGAF	
CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1	138847949	RETOYYSEVCBIRN-JIPXPUAJSA-N	525.548	3.174	0	1	KGAF	
Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1Nc1ncnc2c(N)nc(N3CCN(C)CC3)nc12	148051504	WXLONMCUYHCHGR-UHFFFAOYSA-N	538.538	3.472	0	1	KGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CNS(=O)(=O)c2cccc(Br)c2)c2ccccc21	148302051	ZZYQPVBRKCLHGJ-CABCVRRESA-N	538.399	3.253	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O	162132426	RDFYNJULNCUNKD-KNDPMYCDSA-N	730.951	3.039	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)Cc3ccccc3)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O	169361087	YVNHZWRYCWOTFK-DUPCYKGUSA-N	812.051	3.148	0	1	KGAF	
C[C@H]1CN([C@@H](C)c2cccc(Nc3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)c2)C[C@@H](C)O1	205012715	NJSAKNWAULOJDA-UVPBKYNPSA-N	516.606	3.398	0	1	KGAF	
COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc(=O)c4c([nH]3)CCCCC4)CC3CC3)CC2)cc1	208817439	GABWOUPESSRDHY-UHFFFAOYSA-N	506.647	3.381	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2sccc2N)C(=O)N[C@@H](Cc2cscn2)C(=O)NCc2ccc(CN)cc2)cc1	217083737	HDDOGAGGUYGJLQ-FTJBHMTQSA-N	606.774	3.029	0	1	KGAF	
CC(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)no1	220112679	ADNJJTXQKPAHMD-GOSISDBHSA-N	503.515	3.166	0	1	KGAF	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCN(C)C)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	253635636	YTJKDYXWJQXARE-WHMVJVQLSA-N	637.903	3.412	0	1	KGAF	
CO[C@H]1[CH][C@H]2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H]3[CH][C@H]4OCO[C@@H]4[C@H](OC)[C@H]3[C@@H]2[C@@H](OC)[C@@H]1OC	255226721	LLHYXWZVDSUJBJ-MFEQUWRESA-N	588.694	3.132	0	1	KGAF	
CCCCCC(=O)O[C@@H]1[C@@H]2O[C@@H]2[C@]2(C)[C@@H](OC(C)=O)CC/C(C)=C(/Cl)[C@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](O)[C@H]2[C@H]1C	255277303	WOHCPDUCDZSFFA-QCPORRLDSA-N	557.080	3.410	0	1	KGAF	
CO[C@H]1[C@H](OC)CO[C@@H](O[C@H]2C[C@H]3C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@@H]4O[C@@H](C[C@H](O[C@@H]5OC[C@@H](OC)[C@H](OC)[C@H]5O)[C@H]4C)C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@H](O3)[C@@H]2C)[C@@H]1OC	255288137	ZZLBPQQRKCZRLW-ZCHDHAOGSA-N	843.017	3.202	0	1	KGAF	
CC(C)(C[C@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(N)(=O)=O	299819659	BAOUXBDVAPNGRU-HSZRJFAPSA-N	526.581	3.251	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cnncc3[nH]2)c(C)c1	586931771	DKHYQXGQGMQREY-KRWDZBQOSA-N	530.655	3.127	0	1	KGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(F)cnc(Br)c3[nH]2)c1	586943609	ATRPAIOZXGCYEW-UHFFFAOYSA-N	530.807	3.471	0	1	KGAF	
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cccc(C(N)=O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	586995093	CYBOLSRIEPAOTJ-KWONYSJQSA-N	663.481	3.398	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCCc4ccc(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287433	XXDXVSHYHVUSON-ZWCJEHAESA-N	611.043	3.171	0	1	KGAF	
Nc1ccc(Cl)cc1[C@]1(c2ccccc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587291611	RWYCLRXKALQTOI-WVTCYKEDSA-N	666.054	3.214	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(-c4cccc(F)c4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587292834	CWAYILACEBTGPD-CYMJBIMMSA-N	616.594	3.443	0	1	KGAF	
CC[C@@]1(C(C)(C)c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311356	QTINVSGRSAJJLM-PMZIPTTOSA-N	592.641	3.023	0	1	KGAF	
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(c1ccc(O)cc1)=CO2	587358804	QLNLUZPRKSRGEQ-BDRRSWKMSA-N	674.630	3.112	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12C=C(C)OC(=O)/C2=C\NNc1ccc(Cl)cc1	962045079	OCNPSWOZRGAGRQ-WRDSUCCRSA-N	630.101	3.188	0	1	KGAF	
COc1ccc(F)cc1[C@]1(CCC(=O)O)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963704956	PSBVQNCEMGRAKE-MOMDTQCHSA-N	536.556	3.056	0	1	KGAF	
CS(=O)(=O)NC(=O)CCc1ccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cn1	1772582421	KWXMRBDWCNHIAN-ZRDIBKRKSA-N	583.674	3.355	0	1	KGAF	
COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(CCO)c2ccccc2)cc1	1772658034	OKJNSIXPKPPYHK-LFIBNONCSA-N	511.625	3.409	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@H](OC(C)=O)C(C)(C)C=C[C@@](C)(O)[C@@H](O)[C@@]2(OC(C)=O)[C@@H](O)[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2C=C1C	1857577170	VENXDSIXYLVNIV-OPSJTKEOSA-N	616.704	3.048	0	1	KGAF	
COc1cc(OC)c(-c2nc3ccc(/C=C4\SC(=O)N(CC(=O)N5CCOCC5)C4=O)cc3[nH]2)cc1OC	1857759649	FJOMOFRDPTVLMF-JJFYIABZSA-N	538.582	3.151	0	1	KGAF	
CC1=C(CCC(=O)O)C2=NC1=Cc1[nH]c(c(C)c1CCC(=O)O)C[C@H]1N=C(C=c3[nH]c(c(CC(=O)O)c3CCC(=O)O)=C2)C(CCC(=O)O)=C1C	2356285156	QDDLLFZOMVJQEQ-AREMUKBSSA-N	700.745	3.111	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)O[C@H]([C@H](C)CCCC[C@H](C)O)C[C@H](O)[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C	2356323407	CBHIZUMFCYMQFI-NUCHKASZSA-N	532.722	3.477	0	1	KGAF	
CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@]2(CCc3c(OC)c(O)c(OCCc4ccccc4)c(O)c3C(=O)OC2)[C@H](O)[C@@H](O)[C@@H]1O	2356350586	FPDQLJHXZYYPOK-BUESFTGNSA-N	826.897	3.103	0	1	KGAF	
CC(C)CCC[C@@H](C)[C@H]1[C@H](OS(=O)(=O)O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356377981	RPBKOEWTHXHPHQ-OIYLQZOISA-N	532.740	3.323	0	1	KGAF	
CC(=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356553795	MJAUJWRRQODXKO-LHSRQJAUSA-N	638.883	3.297	0	1	KGAF	
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]3CC[C@@H]4C(C)(C)[C@H](O)[C@H](O)C[C@@]4(C)[C@H]3C[C@H](O)[C@@]12C	2356629151	RUVWABZVHJXINJ-AMJKDIDUSA-N	638.883	3.296	0	1	KGAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O[C@H]3CC[C@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@@]54O)C3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	2356694965	OQQLWHSEFACXNN-NJMWVLNGSA-N	712.833	3.407	0	1	KGAF	
NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1C[C@]2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1ccccc1	8774776	IXEPKFWSWNUOEB-FPXMNAGOSA-N	678.771	3.109	0	3	KGAF	
COc1cc([C@@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C	2160712	QPICWSILHSKEHS-GTYOFVGBSA-N	546.668	3.327	0	1	KGAF	biogenic
COC[C@@]12CN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC(=O)N1CC1(CCN(c3ccncc3)CC1)O2	6199166	OCCGRNQFQCNISA-MHZLTWQESA-N	557.072	3.133	0	1	KGAF	in-vitro
COc1ccccc1-c1cncc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)c1	13803196	FWUBZVPKPDMTEU-BWKNWUBXSA-N	522.646	3.408	0	1	KGAF	
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C	26257238	GYCBDZKROMUPOU-KRCBVYEFSA-N	659.894	3.240	0	1	KGAF	
CCCC(=O)Nc1cc(C(=O)NCCOc2ccc3nc4c(cc3c2)Cn2c-4cc3c(c2=O)COC(=O)[C@@]3(O)CC)n(COC)c1	26296006	JHHSWZXAYHITOJ-MGBGTMOVSA-N	629.670	3.032	0	1	KGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCC(=O)O)C2	27323112	MZGYVFASNBATET-SBQVMTCPSA-N	502.677	3.472	0	1	KGAF	
CCCS(=O)(=O)NCCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC	28018631	RQNOIZBVICJIJP-UHFFFAOYSA-N	650.780	3.142	0	1	KGAF	
COC(=O)c1ccc2oc(C(=O)[C@H](Cc3ccccc3)NC(=O)Cn3c(-c4cccc(C)c4)ncc(N)c3=O)nc2c1	28756300	YFZBJEZECVJTBZ-DEOSSOPVSA-N	565.586	3.339	0	1	KGAF	
CO[C@H]1[C@@H](OC(=O)c2[nH]cnc2C)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C	29396468	DEYGWLUFPIVBEH-LBCJCTBSSA-N	593.589	3.206	0	1	KGAF	
CCCC1=C(C(=O)OCc2ccc(C(=O)NCCN3CCOCC3)cc2)[C@@H](c2cccc(C)c2)NC(=O)N1	40801455	FWBFLVNHTFQLIX-AREMUKBSSA-N	520.630	3.209	0	1	KGAF	
CC(C)[C@@H]1C(=O)N2CCC[C@@]2(O)[C@H]2O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)CN12	43815533	SXABZWSEWJTRJP-WNMCCXHTSA-N	626.596	3.276	0	1	KGAF	
CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@H](OC(=O)c1ccccc1)C4=O	49899515	HVQVEQMVCYOICQ-MFCPUAEASA-N	726.772	3.301	0	1	KGAF	
O=C(Nc1ccccc1)N[C@H]1C(=O)N(CCN2CCOCC2)c2ccccc2N(CC2CCCCC2)C1=O	72178058	VZSCLGCZQLTGMF-SANMLTNESA-N	519.646	3.469	0	1	KGAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C	95541344	ZVXCJOOKLVCHKW-KOMDZNNPSA-N	794.003	3.377	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95605984	GDWNAJGFHLZQOE-NNBORQRHSA-N	812.018	3.091	0	1	KGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)O3)cc1	95702588	AYJZFOXVHHOHQX-SWYRRKHMSA-N	502.615	3.373	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ncc(-c3cccnc3)cc2C1=O	95717186	SVYILJWPMMKFJF-UZEJHQAJSA-N	533.585	3.256	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)O3)cc1	95835067	LRVBMWIPYPVUEO-HNFJUSDZSA-N	639.837	3.483	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O	95860080	CZAFVARVLMUHDY-IOKPGSKQSA-N	605.710	3.167	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O	95860124	NEJFTABTHXHYFG-YDIMBITNSA-N	593.749	3.090	0	1	KGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1	95884691	LGPONOAYVPFFDU-ZVBOOHQUSA-N	515.610	3.205	0	1	KGAF	
CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cn1	96270490	QKTUTYYRRYUCPR-PBEJRMEISA-N	506.022	3.045	0	1	KGAF	
CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CNC(=O)OCc1ccccc1	104615119	RDRQAXHNKWPJMJ-RRPNLBNLSA-N	555.672	3.431	0	1	KGAF	
C[C@@H]1CC[C@@H]2[C@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@H](O[C@@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1	118936960	IDGKMGZVTKHZDA-YJTUDZSFSA-N	559.788	3.479	0	1	KGAF	endogenous,in-man
COc1cc(C[C@@H](OC(=O)/C=C/c2ccc3c(c2)O[C@@H](C(=O)O)[C@@H](c2ccc(O)c(OC)c2)O3)C(=O)O)ccc1O	147245793	ZMVVNRHMWPOVBT-JYTAJFLVSA-N	566.515	3.333	0	1	KGAF	
CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1	150594205	VHDWPJBFJNLMRE-XTHXZNCLSA-N	662.707	3.172	0	1	KGAF	
CCCCc1nc(N)c2nc(Sc3ccc(Cl)cc3)n([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@H]3O)c2n1	169339026	RODYQIMVYICTQD-BGIGGGFGSA-N	527.927	3.330	0	1	KGAF	
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=C3[C@]2(C)C[C@@H]3OC(=O)C[C@@H](C)[C@@H]3[C@@]12C	255202015	CGINNTBXSXMOJN-ZRSMWYTASA-N	588.738	3.273	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]2CC[C@]13C	255261194	QMYWPOINIAPWPV-FVKFIPEVSA-N	748.951	3.441	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)[C@H](O)[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O	255261248	QNQZERWQMBAHAP-RGXLDYINSA-N	794.932	3.004	0	1	KGAF	
COc1ccccc1Nc1nc2cc(C(=O)NC[C@H]3CC[C@H](C(N)=O)CC3)ccc2n1CCN1CCOCC1	299876745	GFEDDQUUFSVICR-MEMLXQNLSA-N	534.661	3.142	0	1	KGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O	473135250	MYXGRELDMLDHFS-IIZANFQQSA-N	620.791	3.085	0	1	KGAF	
COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587297326	BKEUKVCDCRZUTH-ZQMHRICISA-N	694.693	3.499	0	1	KGAF	
CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587534323	YQXYYFUBBWAOMF-HHHXNRCGSA-N	513.612	3.400	0	1	KGAF	
O=C(O)CCOCCOCCOCCOCCNC(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587569737	HCAPRJMDHAIDFW-IZEXYCQBSA-N	609.628	3.366	0	1	KGAF	
COc1ccc([C@]2(CCCC(=O)O)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c(C)c1	961947226	CGXZPLRKEKCWOM-XNMCCTNNSA-N	587.673	3.194	0	1	KGAF	
CC(C)[C@@H]1NCCOc2ccccc2C=CCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(Cc3ccccc3C2)NC1=O	1857627783	TVYQXNGBURBTGW-SMCANUKXSA-N	580.729	3.204	0	1	KGAF	
CO[C@]1(C)C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H]([C@H](C)SC)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@@H](C)[C@H]1O	2356455875	KIZRHQYLFABJAA-QFORNNOZSA-N	764.032	3.012	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](O)C(=C[C@@H](OC(C)=O)[C@@H]3C[C@@H](OC(C)=O)C(C)=C1C3(C)C)C2(C)C	2356485936	YWUVEGOMQGRBPM-RKTJGFOYSA-N	562.656	3.382	0	1	KGAF	
C[C@H](CCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356828454	IGVZUMPVFZKTRH-FXGPYDDHSA-N	548.769	3.226	0	1	KGAF	
CC=C(C)C(=O)O[C@]1(C)CC=C[C@@H](C2=C[C](N)NC=C2CC(=O)N2CC(CNC)C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356853972	RPWLNGNARNYUJC-HBOJKDLWSA-N	599.708	3.240	0	1	KGAF	
COc1ncnc2c1ncn2CCCN(CCCc1ccccc1)CCCn1cnc2c(OC)ncnc21	61922645	IVXTZXAHMAFGAS-UHFFFAOYSA-N	515.622	3.398	0	3	KGAF	
Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O	786635	PCQNRMSDYNTMOP-WDYNHAJCSA-N	570.690	3.156	0	1	KGAF	
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)OCc1ccccc1	26015030	RKTCQUKRUWVINW-HZFUHODCSA-N	545.680	3.307	0	1	KGAF	
COc1cc([C@@H]2c3cc(OC(C)=O)c(OC(C)=O)cc3[C@H](OC(C)=O)[C@H]3COC(=O)[C@H]23)cc(OC)c1OC	26665227	LVYFLMOFNWSRDT-PVUOONDNSA-N	528.510	3.102	0	1	KGAF	
CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O	27086578	IQYFRRLUZSIOTL-XMMPIXPASA-N	663.680	3.211	0	1	KGAF	
O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCOCCn1cc2c2ccccc21	27321541	QLNNQGZYMRYENG-UHFFFAOYSA-N	573.646	3.260	0	1	KGAF	
CC(C)NC[C@@H](O)COc1ccc(NC(=O)CNCCCCCCCCNCC(=O)Nc2ccc(OC[C@H](O)CNC(C)C)cc2)cc1	27847775	RXXIPMJYAYLXDR-ROJLCIKYSA-N	672.912	3.259	0	1	KGAF	
CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(N)=O	28460852	KHDJJHQOPWRTEH-RZBRXQIYSA-N	616.759	3.265	0	1	KGAF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1	43322853	ZDFGKRBKHGJHPV-SZQFYZSGSA-N	606.716	3.379	0	1	KGAF	
CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1	44419068	DRNQQVHLNODFOO-AYRHNUGRSA-N	571.696	3.428	0	1	KGAF	
COC(=O)c1ccc(O)c(-c2nc(C(=O)NCCOCCOCCNC(=O)c3csc(-c4cc(C(=O)OC)ccc4O)n3)cs2)c1	49746643	KCCNTCIOWZTREH-UHFFFAOYSA-N	670.722	3.111	0	1	KGAF	
O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc2ccccc2c1)CC3)N1CCOCC1	82201104	NYTFGSMGGOUSLP-UHFFFAOYSA-N	525.609	3.203	0	1	KGAF	
CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1	82237190	HYMOSHOSRIEMAC-BPUDTRNYSA-N	517.070	3.322	0	1	KGAF	
CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(C(=O)CN(C)C)CC3)nc2C1=O	84633393	CYGDBXVUEQBTGM-UHFFFAOYSA-N	527.673	3.253	0	1	KGAF	
COc1ccc(C2=NN(CCCCNC[C@H](O)c3ccc(O)c(CO)c3)C(=O)[C@H]3CCCC[C@@H]23)cc1OC	95589986	LOLOJUCTWYOWPX-CUYJMHBOSA-N	525.646	3.358	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1	95604562	PNAJLPKSBCVWQH-CTWZREHQSA-N	579.719	3.338	0	1	KGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95775699	MBBKRZVZTMIJAL-GNBJCERTSA-N	538.645	3.357	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95782487	RTHYFSWASVTFQP-GBXOJDCZSA-N	709.863	3.476	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O	95853185	OXMRNLOAPCUKTE-HHJKRLRDSA-N	501.649	3.049	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1	95855376	ZPKIBRRZDOWINY-CUVVAGTFSA-N	546.624	3.384	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCC(F)(F)F)O[C@H](CO)[C@H]2O3)cc1	95903046	SPGVKSWBRQENOP-ZLLBNUPZSA-N	509.481	3.402	0	1	KGAF	
O=C(NN1CCN(CCO)CC1)OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2CS(=O)(=O)c2ccc(F)c(F)c2)CC1	96142717	ZBBNNLOJSFKHQY-IZZNHLLZSA-N	596.672	3.215	0	1	KGAF	
CN1CCN(c2cccc(Nc3nc4c(-c5cccc(CN(C)S(C)(=O)=O)c5)cccn4n3)c2)CC1	96169698	DKEWGUUKVYCSAF-UHFFFAOYSA-N	505.648	3.283	0	1	KGAF	
COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN(C)CC(N)=O)cn3)c3nccnc23)c1F	96173421	BOJDCSUWXWBKRQ-UHFFFAOYSA-N	522.512	3.157	0	1	KGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1	104338862	BGLQEWIHRXMCEL-LOSJGSFVSA-N	584.739	3.017	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2	104374280	KENRSZFGQPEGOL-FQLXRVMXSA-N	607.752	3.328	0	1	KGAF	
COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(C)n1	113897830	XHTDBODTEOVGSP-PMACEKPBSA-N	518.617	3.034	0	1	KGAF	
N#CCC1(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc(C#N)cc(C#N)c3)CC2)C1	118806971	AOWQKMUADIXHEC-UHFFFAOYSA-N	540.591	3.271	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1	150529598	DMUNWDRJYSJGNH-IEOSBIPESA-N	633.764	3.405	0	1	KGAF	
CC(C)CC(=O)O[C@H]1/C=C\C=C/C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)CC2CCC1CC2	169357566	QVIUACDGRCSSBR-WFJRSUQYSA-N	794.935	3.182	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1/C=C/C2=C3CC(=O)O[C@H](C4=CC(=O)O[C@H]4O)[C@@]3(C)CC[C@H]2[C@@]2(C)C(=O)C[C@]1(C)[C@H]2CC(=O)OC	238789228	NVRUGCDITIZAAF-CSCNEMNTSA-N	582.646	3.429	0	1	KGAF	
C[C@H](CC[C@](C)(O)C(C)(C)C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2O)C(C)(C)[C@@H]1CC3	253664536	FWFBFASIWFTQFR-HMHLCQPHSA-N	827.062	3.023	0	1	KGAF	
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	255262003	RAQNTCRNSXYLAH-KJFZVOSESA-N	638.883	3.296	0	1	KGAF	
C[C@H]1O[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[C@H](O)[C@H]1O	257495942	NQOMDNMTNVQXRR-ZQAMRUBCSA-N	504.664	3.485	0	1	KGAF	endogenous,in-man
CCCN1CO[C@@H]2[C@@H](C)[C@@H]1[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O)[C@@H](C)[C@H](O[C@@H]1C[C@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O	299805047	GZXCXGYLXDXFCM-NEKKXMJVSA-N	789.061	3.293	0	1	KGAF	
S=C(NCCCNCCCCCNCCCNC(=S)NCc1ccccc1)NCc1ccccc1	299853834	QSQNABRUGVLPPR-UHFFFAOYSA-N	514.809	3.445	0	1	KGAF	
O=C(NCC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCc1ccccc1	299874664	BTDWHLUKVZBAOJ-JCYYIGJDSA-N	551.684	3.199	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(Cc4ccccc4NS(C)(=O)=O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586949596	VTIGAHJQUCHAHI-UHFFFAOYSA-N	566.665	3.124	0	1	KGAF	
CSc1sc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c(I)c1S(=O)(=O)C(C)C	587182241	CJMRXGSFNIFFKO-UHFFFAOYSA-N	557.482	3.447	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)F)ncc2[nH]1	587230237	BIGXWIJEEMJANI-UHFFFAOYSA-N	682.734	3.177	0	1	KGAF	
CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(Cl)c1OCC	587286474	YPOYZIWHHGIJSW-WSWROVAQSA-N	645.057	3.088	0	1	KGAF	
C[C@@H](c1ccccc1C(F)(F)F)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289301	OFKGNJGJMMOVNO-QMHUCTJJSA-N	632.584	3.477	0	1	KGAF	
CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc(F)ccc1O2	587293346	LUAPINRHUNOPRQ-NLNQMDSGSA-N	751.757	3.483	0	1	KGAF	
O=C1c2ccc(O)cc2O[C@@]2(C(c3ccc(O)cc3)=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc32)[C@H]1c1ccc(F)cc1	587356448	JVBLOTAJTCIFND-YLNACANRSA-N	644.604	3.104	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@H](c1c(N3CCN(C(=O)OCC)CC3)nc3ccccn3c1=O)CC2=O	587484423	OZKRDJKIZQLDPO-NRFANRHFSA-N	506.559	3.338	0	1	KGAF	
COC(=O)[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)/C=C/[C@H](CO)NC(=O)[C@@H](C)[C@H]([C@H](C)CCCCCCCCCCCCC(C)C)OC1=O	653737548	YTZHVWMBYNHSKK-ZIKWMNKPSA-N	653.858	3.032	0	1	KGAF	
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccccc2)CC1	653830169	VYGDVMFFLIASKU-ILBGXUMGSA-N	500.684	3.342	0	1	KGAF	
COc1ncccc1C(=O)Nc1cc(S(C)(=O)=O)ccc1N1CCN(C(=O)c2ccc(F)cc2C)CC1	1857550889	GIKIVZWLOXRDGG-UHFFFAOYSA-N	526.590	3.156	0	1	KGAF	
CC[C@@]1(OC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	1857563271	AGQQSPIXXKDSBV-LHEWISCISA-N	758.818	3.003	0	1	KGAF	
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C(=O)NCCC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N1C	1857744280	BWJITOQVFKJGPT-LAOKEDLQSA-N	786.024	3.325	0	1	KGAF	
C[C@@H]1OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)[C@@H]1OC(=O)c1ccccc1	2356523731	CDFGTWCLDDDNOL-PKKMYDFWSA-N	574.586	3.020	0	1	KGAF	
CC(=O)OC[C@@H](C[C@H](O)C=C(C)C)[C@H]1CC[C@]2(C)C3=CC[C@@H]4[C@@](C)(CCC(=O)[C@@]4(C)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3C[C@H](OC(C)=O)[C@@]12C	2356751087	SMIXWDJGSDWLEP-XGRMBARCSA-N	734.924	3.395	0	1	KGAF	
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC(C)(C)C)c1cccs1	6511840	RGCUORFGFABYSJ-OAQYLSRUSA-N	501.657	3.129	0	3	KGAF	
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	71928211	OZVBMTJYIDMWIL-CBGNLOECSA-N	654.606	3.193	0	3	KGAF	in-man
CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1	72137499	SFSOZWFXIRWYHG-WJFJWEARSA-N	710.832	3.470	0	3	KGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(=O)OC)cc4)cc3)nc2n(CCC)c1=O	13806287	KRCHPUAHJLFBTQ-UHFFFAOYSA-N	519.558	3.177	0	1	KGAF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC[C@H](O)c1ccccc1	34803177	ZTHSETGUYKRPPC-IARZGTGTSA-N	559.663	3.474	0	1	KGAF	
Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)Oc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O	43683275	JESUGKJWOCLEPF-ZZVMLABSSA-N	527.470	3.086	0	1	KGAF	
Cn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cn(C)c(C(=O)NCCN5CCCCC5)n4)cc3)cc2)nc1C(=O)NCCN1CCCCC1	49616095	ISUNBNMTQNKUOQ-UHFFFAOYSA-N	736.878	3.321	0	1	KGAF	
CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(CC)CC)nc(NCCc5cn(CC)cn5)nc43)[C@H](O)[C@@H]2O)c1	49761774	AYBJHLYAHKWZEU-BPJRBCGYSA-N	550.712	3.212	0	1	KGAF	
CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5[C@H]6CC[C@@H]5COC6)n4)cc3)cc2)CC1	64540784	MEENXBJHESDXRJ-HNRBIFIRSA-N	599.740	3.134	0	1	KGAF	
CN1C[C@](C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccc(F)cc3)C(=O)C(=O)O)cc21	73273563	KWNXTVNWYDGVFG-HHHXNRCGSA-N	506.534	3.394	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)Cc3ccccc3OC)C2)c1	82213798	UIXZMPAEELXEDF-KJYTXNCISA-N	532.637	3.152	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3ccco3)C2)c1	82214321	DPAVGPMQMBHXEN-HJNYFJLDSA-N	513.591	3.214	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCn1ccnc1	95607180	NSOBJSHXZLHPGH-AWSJBNSNSA-N	777.001	3.425	0	1	KGAF	
COc1cc(-c2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4cc(OC)c(O)c(OC)c4)[o+]c4cc(O)cc(o2)c43)ccc1O	95620525	QARRSDFIUQJIHX-QPZIMESWSA-O	639.586	3.115	0	1	KGAF	in-man
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC1=O	95825190	AZOGVJPARJJFPC-UAABGXCFSA-N	558.764	3.009	0	1	KGAF	
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95856116	YFTRPLDSKVYZRV-RPPIVITFSA-N	615.709	3.485	0	1	KGAF	
CS(=O)(=O)c1ccc(F)cc1C(=O)N1CC[C@@H](N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1	103251094	QLDINCOHLBIUPI-QGZVFWFLSA-N	534.553	3.316	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1	104338884	ZBNGMUVPMLCPKR-UIOOFZCWSA-N	598.766	3.407	0	1	KGAF	
CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104377713	RYGPSKGJQDSMCU-USOMCTOXSA-N	639.819	3.423	0	1	KGAF	
CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1	104577158	HBORJXXFCJYCBD-ZNZIZOMTSA-N	570.731	3.451	0	1	KGAF	
COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)[C@H]5CC[C@@H](O)CC5)C4)c3C2)cc1C(F)(F)F	113753064	UFKJHIYLVKAHJG-BQFCYCMXSA-N	520.556	3.026	0	1	KGAF	
Cc1nnc(CNC(=O)[C@H](c2nc3ccc(-c4ccc(C(=O)N5CC(F)(F)C5)cc4)cc3s2)S(C)(=O)=O)o1	145502779	KFCBOBCRPNNROK-HXUWFJFHSA-N	561.592	3.148	0	1	KGAF	
O=C(O)c1ccc(NC(=O)[C@H]2c3cnccc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1	145834220	YVRBPDXSXXGIRZ-YYFLCNPESA-N	529.944	3.187	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@@H](NC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)[C@H](C)O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	150561732	XJXOJWMYJAJDKH-YJDFMXOTSA-N	698.746	3.073	0	1	KGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NCC(F)F)c3)nc2n1	168819244	WIORGJMMZNNDQZ-IRXDYDNUSA-N	512.561	3.137	0	1	KGAF	
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O	169292276	XOPYFXBZMVTEJF-PDACKIITSA-N	656.773	3.244	0	1	KGAF	in-vivo
CCCCN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	169305659	ROOOFEGTVDXADL-LJJRVUPSSA-N	522.690	3.265	0	1	KGAF	
CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@H]1C	253667026	JXOFEBNJOOEXJY-BKBGUAGCSA-N	879.109	3.096	0	1	KGAF	
CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H]3OC(=O)[C@@H](C)[C@@H](C)c4ncccc4C(=O)OC[C@]4(C)O[C@@]2([C@H](OC(=O)c2ccccc2)[C@@H]14)[C@@]3(C)O	255237201	MSSOSOXUURLBHN-UQNHUSQDSA-N	901.915	3.441	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)c3cc(OC)ccc3OC)C2)c1	299883068	QTCDYIFNJWIPOH-FXVJXKIMSA-N	534.609	3.362	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(Cl)nc4[nH]3)cccc12	586938824	YJFDEUYMKLZHNI-QGZVFWFLSA-N	515.043	3.113	0	1	KGAF	
NS(=O)(=O)c1ccc2nc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1	587225660	UJRDOBKGCZOEMR-KYJUHHDHSA-N	654.749	3.092	0	1	KGAF	
C[C@@]1(c2cc(Cl)cc(OC(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288968	MUUULTBPONGPDJ-OQTUKKHTSA-N	654.974	3.363	0	1	KGAF	
CC(C)[C@]1(c2ccc(Cl)cc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289392	CWANTMGAYBDCSW-CVIZDBQZSA-N	617.022	3.240	0	1	KGAF	
CC(C)[C@@]1(c2cc3ccccc3o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587314878	JUEVWISZSLFYEI-GYEITWLLSA-N	604.608	3.194	0	1	KGAF	
CC1=C(C)C[C@@H](C(=O)O)[C@@H]([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1	587315751	IFNZWSHFONDQMQ-JCZOMGHWSA-N	674.699	3.239	0	1	KGAF	
CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962660355	HDSJBEHMBUBQAE-FQLXRVMXSA-N	551.665	3.315	0	1	KGAF	
CC(C)c1nn(C)c2c1[C@@](C)(c1ccc(C(=O)N3CCO[C@@H](CNC(=O)OC(C)(C)C)C3)cc1)NCC2	962919443	PDSCYEMDQRTTMT-RBTNQOKQSA-N	511.667	3.318	0	1	KGAF	
Cc1ccc(C(c2ccc(C)cc2)(c2ccc(C(=O)NCCCN)[nH]2)c2ccc(C(=O)NCCCN)[nH]2)cc1	1772583559	FFWVGACVLWRIKX-UHFFFAOYSA-N	526.685	3.500	0	1	KGAF	
COc1ccc2c(c1)COCC=CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O	1857628525	QVQZOHIOYHJWJV-SQQOACJHSA-N	630.760	3.402	0	1	KGAF	
CCCCC[C@H](CCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@H](O)CCOC[C@@H](O)CO)OC(C)=O	2356798146	OXPBKSINQNPEAH-IRXUJKQFSA-N	550.774	3.383	0	1	KGAF	
CN[C@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3C=CN=C3[C@@H]2c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356817031	DGXIGJUNMXIXAY-HPPFXZMMSA-N	739.734	3.033	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](O)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC)CC[C@@H]1CNCCO	2356847471	OWOUVQRAKFSJOM-HUCZQHNESA-N	618.860	3.109	0	1	KGAF	
CC(C)CCC[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)C3=CC[C@]21C	2356850870	QBGPQXFJYCTUNH-ZUQFUWTESA-N	674.850	3.074	0	1	KGAF	
COc1ccccc1-c1cncc([C@@H](CC(=O)O)NC(=O)[C@H]2CCCN(C(=O)CCC3CCNCC3)C2)c1	13803198	FWUBZVPKPDMTEU-SQJMNOBHSA-N	522.646	3.408	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O	16032658	CUTOLBXTRSOVQN-IVCQMTBJSA-N	508.571	3.111	0	1	KGAF	biogenic
CCCCCC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCOCC1	43554311	ZFOQUTXUBIFEQN-KBARMUAMSA-N	507.697	3.326	0	1	KGAF	biogenic
CCC1=C2C(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)=NC=N[C@@H]2N=C1NC(=O)OC[C@@H]1COCCN1	49722969	IWUDGWPMXMXFFH-KDYSTLNUSA-N	544.591	3.235	0	1	KGAF	
O=C(OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC2(CCN2)CC1	64527582	ZDDBSJXDOTZFGP-IFMALSPDSA-N	524.083	3.395	0	1	KGAF	
CCc1cccc(-c2c(F)cccc2[C@](O)(CCCCOC)[C@H]2CN(C(=O)[C@@H]3C[C@H](O)[C@H](N)C3)CCO2)c1	72118436	GINXSGVWXWGOTE-QHXQRBBOSA-N	528.665	3.385	0	1	KGAF	
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](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]21)C3(C)C	95545519	SFEMPLKMQDVJNF-OGAQIQNESA-N	801.883	3.308	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(/C=C/c3ccccc3)cc2C1=O	95700705	URQNQCCFRRMTHQ-NAGFRQJUSA-N	507.631	3.357	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95846238	LPGYQMOCGVTLEG-GTNJKRJXSA-N	647.772	3.045	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2	95853441	DREOLLAWVILHHY-UYXZNNOOSA-N	599.710	3.405	0	1	KGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1	95900781	DFSRPXMSRAMRJF-GKYRZQBGSA-N	509.603	3.460	0	1	KGAF	
CC(=O)N[C@H](CC1=CC=C(OP(=O)(O)O)CC1)C(=O)N[C@@H](C)c1ccc(OC2CCCCC2)c(C(N)=O)c1	96142622	UIGSZEXKPUTMEQ-QMHKHESXSA-N	549.561	3.282	0	1	KGAF	
NCCCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1	104332405	SRDKIPSGWZMZIO-IGYGKHONSA-N	583.733	3.228	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2	104454837	FPACQFDGUPFRGY-VEEOACQBSA-N	634.774	3.040	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1	104610244	ZXVGCKYCKWNFKJ-KHUZKVALSA-N	570.683	3.444	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1	147491998	ZJOWQMMGXYFDHJ-CJFMBICVSA-N	542.659	3.149	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349258	WMCAEQASQDNTCO-UVMHPYBRSA-N	796.917	3.456	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)C(C)C)[C@H](OC(=O)c4ccccc4)[C@]2(COC(=O)C(C)C)[C@H]1OC(C)=O)[C@H]3OC(C)=O	162027594	TYLUOCMJAUPHRG-NAPMYBKZSA-N	704.766	3.093	0	1	KGAF	
CO[C@H]1/C=C\C=C(\C)C(=O)Nc2cc(O)c(N)c(c2O)/C=C(\C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O	169713692	VWTYNHIROMEOBP-IRLLHXPFSA-N	545.633	3.365	0	1	KGAF	
Cc1cc(CN(CC2CC2)[C@H](CC(=O)O)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O	225122562	BPZDYOBYHIQUAE-RUZDIDTESA-N	533.625	3.297	0	1	KGAF	
CC[C@H](C)[C@@]1(NC(=O)[C@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O	238774806	JCEYHVMGOLYGIX-IXQXNUGJSA-N	623.754	3.017	0	1	KGAF	
COC(=O)/C=C\[C@]1(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]2(C)[C@H](OC(C)=O)C(=O)[C@@]1(O)C(C)(C)C	238780416	VSYKNMDLGJBZOH-JZBCCNPTSA-N	558.624	3.465	0	1	KGAF	
CO[C@H]1CN(c2nc(-c3cncnc3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	299823865	AHFWNEDKDLPNEU-NEPJUHHUSA-N	511.391	3.265	0	1	KGAF	
N#CCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	299879229	KJYBSGOQRSKZMU-DSITVLBTSA-N	510.635	3.384	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Cl)cc(C(F)(F)F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288360	HVDIYRNSBSNJNA-ABPSVTMWSA-N	624.948	3.309	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(Cc4ccc(Cl)nc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587289273	DNHIUXMDNGDCOB-KOFFQZOCSA-N	648.064	3.276	0	1	KGAF	
Cc1ccc2cc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(Cl)nc2c1	587291477	PISNSVDOYAENJC-WSWROVAQSA-N	622.026	3.147	0	1	KGAF	
COc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(OC)c1OCc1ccccc1	587306041	HHWJICZGYJHEJC-MNWQGOSSSA-N	688.682	3.233	0	1	KGAF	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4[C@]3(C)CCC(=O)[C@@]43Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@@H]1CCC2=O	587314024	XCWAQVKGGLDBAF-WLGIBKEOSA-N	718.796	3.426	0	1	KGAF	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@]21CC(=O)c2cc(C)cc(N)c2O1)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1	587389247	JNPRLJGAGQVZRP-BASVHVNLSA-N	774.820	3.121	0	1	KGAF	
CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@@H]2c3ccccc3CCN2C(=O)[C@@H]2CCCN2C1=O	653689413	JGYFQZXDARDZLE-JYGBJLKQSA-N	832.946	3.029	0	1	KGAF	
CCC(=O)O[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)S(=O)(=O)O	1772634077	XEWZBEDBWLJGAF-QOAPGFADSA-N	616.133	3.083	0	1	KGAF	
CCCn1c(O)nc2nc(-c3ccc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)[nH]c2c1=O	1857560562	OCEXCRHJHSRHEK-UHFFFAOYSA-N	529.022	3.067	0	1	KGAF	
COC(=O)[C@@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)c1	1857766652	VBMLMJGLKWZTLY-DEOSSOPVSA-N	540.617	3.318	0	1	KGAF	
COC[C@@H]1OC(=O)[C@]12N(C)C(=O)[C@H](C)[C@]2(O)[C@H](C[C@H](C)[C@@H](O)C=CC=CCNC(=O)C(C)(C)[C@@H](O)C(C)=CC=CCC=Cc1cnc(C)o1)OC	2356378729	UWVACVANDOOIFF-BJONDJIXSA-N	713.869	3.056	0	1	KGAF	
CC(C)[C@H](C)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4COC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356817451	DLBLYAWIXBZHLH-RWECPHDHSA-N	608.813	3.193	0	1	KGAF	
C[C@H](CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356825108	HBYDOWCFSJCMMZ-RISFZKAOSA-N	549.753	3.411	0	1	KGAF	
CCCCC[C@@H]1CC[C@H](NC)C[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC)CC[C@@H]1CNCCO	2356838554	MBCRPVIKTHMWHR-XAAXUHNESA-N	631.903	3.337	0	1	KGAF	
C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	61948373	LTIGQXAZCWNCKZ-DPALRSEGSA-N	510.606	3.410	0	3	KGAF	
COCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2ccc3c(c2)OCO3)C1=O	95602337	OZKPYYYFABWTDN-XHCCPWGMSA-N	500.592	3.170	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2	777816	UUWJEYODQUCUJT-JWQCQUIFSA-N	504.631	3.080	0	1	KGAF	
O=C(N[C@@H]1CCC[C@H]1OC(=O)c1ccc(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	13474180	AOKOQPGMOAIBCE-DENIHFKCSA-N	505.479	3.241	0	1	KGAF	
COc1ccc(C2=NN(CC(=O)Nc3ccc(C4=NNC(=O)C[C@H]4C)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC	26165553	OZUHZRXDNSSAMN-VOQZNFBZSA-N	529.597	3.331	0	1	KGAF	
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)N3CCCCC3)C2)cc(OC)c1OC	26265464	LMTTXXOMMAPCJS-JOCHJYFZSA-N	615.680	3.328	0	1	KGAF	
COP(=O)(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC	27626979	KYPJHOXMTZIWER-OXCBMLQPSA-N	591.642	3.201	0	1	KGAF	
COc1c(Br)cc2c(c1Br)CN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2	29410503	VAQUOHIPGUNOLA-ROUUACIJSA-N	556.251	3.451	0	1	KGAF	
CC1CCN(C(=O)C[C@@H]2c3nc(NC(=O)N4CCOCC4)sc3C[C@H]3[C@]2(C)CC[C@@H](O)[C@@]3(C)CO)CC1	43553406	LFJOUIQCBUNFNU-CLQMSADSSA-N	534.723	3.071	0	1	KGAF	biogenic
COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(C(N)=O)cc3OC)n1)CCN(CC(=O)N(C)C)CC2	66258461	NJPLUFOJYZAGOK-UHFFFAOYSA-N	554.051	3.222	0	1	KGAF	
CN1C[C@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3cccc(F)c3)C(=O)C(=O)O)ccc21	73274065	DQCJRHMCCRKYTG-HHHXNRCGSA-N	506.534	3.394	0	1	KGAF	
COc1ccccc1CNc1nc(N2CC[C@@H](NC(=O)c3cnccn3)C2)nc2cc(OC)c(OC)cc12	82119146	IENXSBWRCQBILZ-GOSISDBHSA-N	515.574	3.066	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2cccc(OC)c2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	95611022	OXIQUUNBADGXPO-HEBBGKIDSA-N	723.901	3.388	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C	95693039	WKDBULKSLWTRKP-NOMHHCBYSA-N	524.662	3.453	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2	95781952	GOLGPKZUGFBYOC-LRZFZUCMSA-N	560.651	3.344	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@H]21	95888350	DPTUGZGKCKYDIY-QQSVUBKYSA-N	539.604	3.278	0	1	KGAF	
O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cn2)c2ccccc21	101676318	UPRHNSFKNOMQKG-COHGASJSSA-N	592.766	3.303	0	1	KGAF	
Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)N(CC(=O)N2CCOCC2)Cc2ccc(Cl)cc2)c1	149194931	MLDFIPPSVHQBPV-MUUNZHRXSA-N	512.050	3.378	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)[C@@H](C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCOP(=O)(O)O)C(C)C)C(=O)NCc1ccccn1	150540122	JNZVHVKLIVQYNX-WIPBGCTJSA-N	996.157	3.184	0	1	KGAF	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1	163115890	JLYHKCNVTQVIQC-PWVGCQFRSA-N	724.877	3.438	0	1	KGAF	
COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1cccc(OC)c1	169355494	BHIKQNGJWZISKN-WWPVKYPJSA-N	501.532	3.472	0	1	KGAF	
O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)s1)[C@@H](O)c1ccccc1	169697809	NQTDSXJWWJFUJP-PMACEKPBSA-N	524.628	3.299	0	1	KGAF	
COc1cc(O)c(C(=O)O[C@H](C)CC(=O)O)c(C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)c2c(O)cc(O)cc2C[C@@H](C)OC(=O)C[C@@H](C)O)c1	238788838	CMDJCHRKKBHENM-LASHMREHSA-N	678.684	3.187	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2C[C@H]3CC[C@H]4[C@H](CC[C@]5(C)C(C6=CC(=O)OC6)=CC[C@]45O)[C@@]3(C)C[C@H]2O)O[C@H](C)[C@@H]1O	255219519	IHMOHRFETWTCGG-CQKATDSESA-N	532.674	3.030	0	1	KGAF	
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O	255253106	OHESFZVJCGEPFC-BJNXWBGPSA-N	506.724	3.025	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@]2(C)C1	255287131	ZINJZSRETRVXCD-CFIPBNEWSA-N	650.850	3.001	0	1	KGAF	
COc1ccc(Cn2c(=O)c3[nH]c(-c4ccc(OCCN(C)c5ccccn5)cc4)nc3n(C)c2=O)cc1	299827923	OZEITJOVNZFYIH-UHFFFAOYSA-N	512.570	3.057	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1)OCC	299885107	UYMBIEANIMKRCC-UBFVSLLYSA-N	565.648	3.473	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OCc4cccc(F)c4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587293133	FJZGIFNCAZAQAK-XJSBJYOESA-N	646.620	3.355	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(F)cc2)(c2cc(Cl)nc(Cl)n2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587295486	VBJNYDPBHKTYPR-SYQWMPMZSA-N	687.460	3.076	0	1	KGAF	
Cc1ccc(-c2nc3ccccn3c2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587301784	KGMDZIOBSHAOSG-BMNFKJGUSA-N	652.656	3.260	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1ccc(OCc2c(C(=O)O)noc2C)cc1	961949106	IPLUXYLRJAUDTK-XEVVZDEMSA-N	612.639	3.041	0	1	KGAF	
COc1cccc(O[C@H](C)[C@]2(C)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1	962045488	PNDOVRUNIVPMAE-JSRSPGIJSA-N	545.636	3.070	0	1	KGAF	
COC(=O)[C@H](Cc1cnc(-c2ccccc2)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc(-c2ccccc2)[nH]1	1772657727	DHKZLDDCIFIYQM-ASVWTAOFSA-N	644.736	3.446	0	1	KGAF	
COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)C[C@H](Cc5ccccc5)C4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC	1857571887	MEOGYVPRZOVECA-DOEKTCAHSA-N	598.700	3.441	0	1	KGAF	
COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCN(C(=O)OC(C)(C)C)CC4)nc3n2)cc1Cl	1857594987	WAMTXNWCVRQVAB-UHFFFAOYSA-N	532.045	3.495	0	1	KGAF	
O=C1Nc2ccccc2C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12	2356324322	QBZDCNZHEJSWAI-OZNIXHKMSA-N	549.631	3.180	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@H](O)[C@H]3O)OC3(CCCCC3)[C@H]21	2356350039	SWJNCEPFCJNOKE-SPNDDZNWSA-N	801.846	3.298	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC2CCCCC2)C=C[C@H]1CNC	2356374014	MAZCBFJCYYJMOK-HNDMZWGHSA-N	514.711	3.483	0	1	KGAF	
COC[C@@]12CC[C@H](OC)[C@@]34[C@@H](CN(C)CC1)[C@@H]([C@H](OC)[C@@H]23)[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	2356431399	OSOKHVIUAUBKGK-VUAVUCECSA-N	627.819	3.410	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCn3c(=O)c(=O)[nH]c4ccccc43)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2	2356553311	VGRPANREUKPXAP-XJFCNFDWSA-N	671.751	3.119	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]34C)C2(C)C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356579949	LVKXCIPLRWSMDA-PXRANYFJSA-N	809.003	3.063	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](O)C[C@@H](O[C@@H]4[C@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(C)=O)[C@]6(C)[C@H](C(C)=O)CC[C@@]76O)C5)C[C@@H]4OC)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@H]1O	2356672592	QJCQLSCHXQYDCB-RXWKTNSZSA-N	955.145	3.119	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(C)(C)C)cc2)OCc2cnnn2CCCC1=O	61946422	JAQAZMIPBREYNO-JXALWOEJSA-N	514.671	3.264	0	3	KGAF	
Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)NCC4CCCCC4)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(O)C2)cc1	72121525	GUBLWMWAHUMRQH-URLMMPGGSA-N	624.757	3.398	0	3	KGAF	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OC(F)(F)O3)n1)C1CCCCC1	95755253	GNBATSJGENIVHB-HNNXBMFYSA-N	504.538	3.270	0	3	KGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O	4077103	GRUOPCCKRJXKGY-UNWVZKJWSA-N	529.435	3.400	0	1	KGAF	
CN(CCCC1CCNCC1)C(=O)c1ccc2c(c1)CN(CCc1ccccc1)C(=O)[C@H](CC(=O)O)N2	13760500	UHHDYMXTEYGGTM-SANMLTNESA-N	506.647	3.379	0	1	KGAF	
Cc1nccn1CCCCc1ccc([C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)cc1	26146588	XSCWSEUDIADRCA-YYXXCONNSA-N	610.844	3.495	0	1	KGAF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@H](CCCCNc3cc4ccccc4cn3)C2)C(=O)O)c(C)c1	27315043	VIXCZHQOFMNKKK-NOZRDPDXSA-N	581.695	3.435	0	1	KGAF	
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F	28000206	RQBJCPKLQFRGBI-IPMKNSEASA-N	513.557	3.386	0	1	KGAF	
O=C(CN1CCOCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1	28353337	QUAXYWWCJLRJOY-MFEFFIJZSA-N	510.081	3.144	0	1	KGAF	
O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CC=CC1)c1cc2ccccc2s1	28711593	CLYMYRLHCBZXHF-RUZDIDTESA-N	560.720	3.286	0	1	KGAF	
O=C(Nc1cc(-c2cccnc2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1	29128940	SRVCWBKCJAOREZ-UHFFFAOYSA-N	513.480	3.380	0	1	KGAF	
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N(CC(=O)O)C1Cc2ccccc2C1	29345512	WNXRBCWDGWSLKY-CONSDPRKSA-N	727.280	3.491	0	1	KGAF	
COc1ccc(NC(=O)N[C@H]2C(=O)N(CCC(C)C)c3ccccc3N(CCN3CCOCC3)C2=O)c(C)c1	72176781	YENOKYXCYVAULL-SANMLTNESA-N	537.661	3.252	0	1	KGAF	
CCCCCO[C@H](CN1C(=O)N(C[C@@H](COCCCC)OC(N)=O)C(=O)[C@@](CC)(c2ccccc2)C1=O)OC(N)=O	73140659	DXCDTAQKDOXTKV-RXYILKCJSA-N	578.663	3.034	0	1	KGAF	
COc1cc2nc(N3CCCN(C(=O)c4nccc5ccccc45)CC3)nc(NC[C@H](C)O)c2cc1OC	82118882	LKZKWVNXRWPNER-SFHVURJKSA-N	516.602	3.340	0	1	KGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1	82197767	CHYUFMXCNGPGQU-BPHNFWMXSA-N	510.631	3.356	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)NC(C)C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95663388	WIRBBZYHXKWEBD-ROKPMTFOSA-N	546.690	3.066	0	1	KGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C	95688656	UCVSNTHCJARTNZ-BVFVYWQFSA-N	573.691	3.366	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@@H](C)CO)C2=O	95847094	YCBAHVPGHXUZCR-UAVUOLJFSA-N	641.168	3.286	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1	95855155	GAZXHMFIMHCKKU-YFUNBVQMSA-N	576.760	3.381	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95862417	AFFDOWPWANEFDA-VPYPWEPUSA-N	601.747	3.337	0	1	KGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1	95891981	QLGZFZUBHHPYSN-IEIRFRATSA-N	515.632	3.093	0	1	KGAF	
C[C@@H](CCC[C@H](CO)COS(=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]1C[C@H]3O	118913133	KAOLEMQCYWHOJQ-MWZFNLIGSA-N	532.740	3.182	0	1	KGAF	in-vitro
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN4CCCCC4=O)cc2)CC3)cc1	146607034	BCRNMWOVSSOCIE-UHFFFAOYSA-N	515.614	3.473	0	1	KGAF	
O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCCO)nc56)(CC3)OC4)nc2N1	149189577	DDGUECXQOLRLTK-UHFFFAOYSA-N	537.592	3.060	0	1	KGAF	
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](Nc3nc4ccccc4o3)CN2C1=O	150601415	FAXLDRJDHFWKSB-ZRFYAHPXSA-N	684.816	3.106	0	1	KGAF	
COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2cccc(OC)c2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(C)=C1C2(C)C	169297195	OAUQIKZSWUJXRD-BRKAOKFASA-N	887.851	3.249	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccn2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169366712	VXEXFIIXBOBHEG-BUAPSFARSA-N	854.906	3.131	0	1	KGAF	
O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H](O)c3ccccc3)s2)s1)[C@H](O)c1ccccc1	169697946	NQTDSXJWWJFUJP-WOJBJXKFSA-N	524.628	3.299	0	1	KGAF	
COC(=O)[C@@H]1CCCN1C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(C)o3)[C@H]3CCCS3)c(=O)c2=O)c1O	207381497	HDQNDRCZSVEGSG-SXLOBPIMSA-N	539.610	3.460	0	1	KGAF	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCO)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C	253634414	SQOGRSWXCXOFAQ-VVVHOIKISA-N	624.860	3.184	0	1	KGAF	
CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(C)=O)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1	255225055	KYHVIMFXQJIBSR-YEEFEUBCSA-N	855.028	3.007	0	1	KGAF	
CC(C)C[C@H](NC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)C(=O)NCCCNC(=N)N	261084916	CJLAURITKRILJJ-UBMZPLQQSA-N	602.824	3.395	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	299876949	GMDGFJQMXMJZPQ-GKBBYZSKSA-N	522.646	3.002	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(F)c(F)c(F)c(F)c4[nH]3)cccc12	586937877	VHYFOHDZDDELPW-LBPRGKRZSA-N	509.485	3.234	0	1	KGAF	
O=C(c1ccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2c1)N1CCN(CCO)CC1	587165942	IJOBNQKLECHNJV-UHFFFAOYSA-N	504.591	3.419	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1	587759031	ZXFZKLMNFKLYOF-WINIVTDRSA-N	611.505	3.483	0	1	KGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1ccc(S(N)(=O)=O)o1	962986820	KRHLBNWYLASAPF-DEOSSOPVSA-N	518.975	3.345	0	1	KGAF	
COc1cc2c(cc1OC)[C@H](c1c(N3CCC4(CC3)OCCO4)nc3ccccn3c1=O)N(C(=O)c1ccccc1N)CC2	963141214	KOEWBFYGKFPQBO-GDLZYMKVSA-N	597.672	3.425	0	1	KGAF	
CN(C)C(=O)CN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1	1772574803	XVXPIRIZYGRTFB-UHFFFAOYSA-N	644.083	3.111	0	1	KGAF	
C=CC(=O)N1CCN(CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1	1772580580	PZMMTZOZIZQHCK-UHFFFAOYSA-N	547.443	3.154	0	1	KGAF	
CC(C)C(=CCO[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)CC[C@H](C)[C@@H]1C[C@H](O)C2=C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C	2356449850	AJGNSLVGGULVMR-NBSPUAKYSA-N	592.814	3.466	0	1	KGAF	
COC(=O)C[C@@H]1[C@@]2(C)C[C@@]3(O)O[C@]4(CC(=O)[C@@H]2OC(C)=O)[C@@H](CC[C@@]2(C)[C@@H](c5ccoc5)OC(=O)C[C@@H]42)[C@@]13C	2356683625	BAUVGOFRJVLOQU-ZMNOTWMASA-N	544.597	3.258	0	1	KGAF	
CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@]4(C)C5=C(CC[C@H]4C3(C)C)[C@]3(C(=O)O)CC[C@H]([C@H](C)CC[C@](C)(O)C(C)(C)C)[C@@]3(C)CC5)O[C@H](CO)[C@H](O)[C@H]2O)O[C@@H](CO)[C@@H](O)[C@@H]1O	2356696871	XJDGQBYYBQOMDU-VSGAGDDKSA-N	868.115	3.167	0	1	KGAF	
CC[C@H](C)[C@H](OC(=O)C=Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OC	2356787440	BLBGDRJUWRFEDQ-OFWNFZIMSA-N	887.088	3.376	0	1	KGAF	
CNC(=N)N1CC[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)([C@@H]2CC[C@@H]4CC[C@@H]5C=CC=C[C@@H]5[C@@H]4O2)C(C(=O)O)=C3C1	2356845951	OJALZYYJTZLZFF-PWRZLYJESA-N	608.824	3.299	0	1	KGAF	
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H]([C@H](Cc1ccccc1)C[C@@H]2C)[C@]31CN(C(=N)NC)CC[C@H]1CNC	2356864011	VKEQDSFTFMTPSW-BCMMKAQISA-N	538.733	3.126	0	1	KGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2	768144	FKSBKQRXJZMLLV-XRKRLSELSA-N	591.705	3.450	0	1	KGAF	
CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1	786892	OTQPCWSXXXRPDT-NSOVKSMOSA-N	544.652	3.024	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC	4080821	UBXCBWAWOXYSJI-LMNJBCLMSA-N	501.967	3.243	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1N)OCC	4201462	TVUKTVBMHLHDHO-JTHBVZDNSA-N	503.536	3.337	0	1	KGAF	
O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@H](O)Cc2ccccc2)c(F)c1	26257566	OVLXXPRVSJGOGV-CSZVXOJQSA-N	643.634	3.450	0	1	KGAF	
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1cc(=O)c(O)co1	26731858	QVVNUFOTYLPXCI-CPCREDONSA-N	721.723	3.391	0	1	KGAF	
CCC[C@H](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)NC[C@@H](C)CC	28385699	HEYZRIKYGFPDQJ-UOIYUCQCSA-N	709.933	3.330	0	1	KGAF	
Cc1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1	36139704	FHGXAASKOJAWKN-XNJVZLJXSA-N	627.830	3.175	0	1	KGAF	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCNc4ccccc4)ccc3OCC)nc12	40956604	DDDBSNBQLYVDKA-UHFFFAOYSA-N	510.620	3.065	0	1	KGAF	
CCC[C@@](C)(COC)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C1(C)CCCCC1	42834785	VKCUQCNBORXPQU-SLOVFSCOSA-N	617.832	3.042	0	1	KGAF	
CCN(CC)C(=O)c1ccc(C[n+]2cn3cc(C4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc3c2SC)cc1	42835719	SLXSUSZFJUQQQC-LGFFLQIISA-O	569.729	3.194	0	1	KGAF	
CC(=O)Nc1ccc(S(=O)(=O)NC2=NC(C)(C)N(OCc3ccc(Cl)c(Cl)c3)C(=N)N2)cc1	45202977	IQKZGFVEWJIPDC-UHFFFAOYSA-N	513.407	3.294	0	1	KGAF	
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C/2CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O	49769806	XOPYFXBZMVTEJF-WUZNWEQCSA-N	656.773	3.244	0	1	KGAF	
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)cc2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1	64447012	WXROPDAOPXHFJI-IARZGTGTSA-N	598.697	3.168	0	1	KGAF	
CN1CCN(C(=O)[C@@H](CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)Cn2ccc(=O)[nH]c2=O)CC1	71296371	QSBURRKLBHKRBM-SANMLTNESA-N	552.675	3.326	0	1	KGAF	
C[C@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1cc(Br)c(Br)o1	72104197	UOLJLCJKXHYZKR-CQSZACIVSA-N	540.256	3.351	0	1	KGAF	
N[C@H](CNC(=O)CCN1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1	95601164	CSQGYQISXCTURZ-INIZCTEOSA-N	651.283	3.102	0	1	KGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95730798	YZGVRROAGSWMNC-YZZKKUAISA-N	507.628	3.313	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	95771936	ZSEYPCRPEDKTKW-NBCVKUGOSA-N	697.902	3.399	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95846144	BAMNGKQCGRVHPF-MPCDZSKCSA-N	594.130	3.246	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)O2	95852768	IVCWXLSTMUVHLA-OSWQYVSFSA-N	526.634	3.267	0	1	KGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCNC(=O)OCc1ccccc1	104335500	YDTHHPWJIQOAPQ-VSGBNLITSA-N	593.725	3.163	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	104365170	MENNGRXOOGJAPK-DQEYMECFSA-N	543.064	3.058	0	1	KGAF	
O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(N4CCNCC4)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1	148058874	DGIYUTOQJDQDST-QSISKDRPSA-N	613.078	3.201	0	1	KGAF	
CCS(=O)(=O)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(-c4cnn(C)c4)c2)CC3)n1	205268418	KVKJFFOOZLJLIE-UHFFFAOYSA-N	557.684	3.342	0	1	KGAF	
CCC[C@@H](C)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C	255206206	DKIUPYQQKPBTAW-QJRAMRGSSA-N	522.723	3.136	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](OC(=O)[C@]23CC[C@H](C)[C@@H](C)[C@@H]2C2=CC[C@@H]4[C@]5(C)CC[C@H](O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@]2(C)CC3)[C@H]1O	255269398	SWZMTTVYUGMJST-MEZMYWHYSA-N	793.004	3.382	0	1	KGAF	
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O	257516471	PUBXIIADYBXHSN-CDMZTLBKSA-O	800.916	3.471	0	1	KGAF	endogenous,in-man
CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2ccc(Cl)cc2)CC1	261182882	WMGYEIBNNLSEIF-XYPXSHIHSA-N	883.495	3.329	0	1	KGAF	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(C(C)(C)C)nc2[nH]1	587231285	OVVHZIOVBWSHHT-UHFFFAOYSA-N	670.845	3.455	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc4ccccc4nc2N2CCCCC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587302900	QWUUGLCZCIFFGA-YRQNYXDJSA-N	656.688	3.176	0	1	KGAF	
CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587534331	YQXYYFUBBWAOMF-MHZLTWQESA-N	513.612	3.400	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)OC)[C@@]1(CF)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587557378	RKNUTANOCAFXHM-ABQHSYFGSA-N	902.930	3.340	0	1	KGAF	
COC(=O)c1nnn(C[C@]2(c3ccc4c(c3)OCO4)NCCc3cc(-c4ccccc4)ccc32)c1C(=O)OC	962673186	XYDAFIOHAMFSHX-GDLZYMKVSA-N	526.549	3.337	0	1	KGAF	
COc1ccc(Cl)cc1C[C@@H]1CN=C(NN(C)C)CN([C@@H](C)C(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O	1857637437	DSGGHYFLLSBJAD-GHTZIAJQSA-N	552.079	3.242	0	1	KGAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C(=C(C)[C@@H]3[C@@H]2[C@H]2C[C@H]4O[C@@]5(C)CC[C@@H]6[C@H](C)C(=O)O[C@@H]6[C@@]34[C@@H]25)[C@@H]2OC(=O)[C@@H](C)[C@H]12	2356309378	AKZQBLRYXJCNGK-YECUWEGGSA-N	540.653	3.194	0	1	KGAF	
CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC=CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H]1C	2356424340	OLPMWTXTIALTJI-HUSCDGTASA-N	708.930	3.080	0	1	KGAF	
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@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3[C@H](O)C[C@]12C	2356467491	SVONIFWOMWTUKZ-LVVNPESTSA-N	638.883	3.296	0	1	KGAF	
C[C@]12CC[C@H](OC(=O)CCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O	2356521392	VSYAVGJIENUTGR-HSVBHREESA-N	642.794	3.406	0	1	KGAF	
CCCCC[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1	2356534115	HDDHDDSDLAXXTL-CDCQYTEESA-N	586.774	3.176	0	1	KGAF	
CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@H](OC(=O)CC(C)C)[C@@]2(O)COC(=O)CC(C)C	2356607027	NDHTVWHEZTVRJI-VPIUVCPKSA-N	524.607	3.214	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H](C)O[C@@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](C7=CC(=O)OC7)CC[C@]56O)[C@@H]4C[C@H]3O[C@@]12O	2356670935	INVXRWZQRHPHRX-DRTRZLGOSA-N	546.657	3.002	0	1	KGAF	
CNC(=N)N1CC[C@]2(CNCCO)CC[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H]5C=CC=C[C@@H]54)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@@]52C1	2356866813	WHOBCNXQSQECBY-ZURHPVGVSA-N	608.824	3.301	0	1	KGAF	
Cc1cccc2c1NC(=O)CN([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)C2=O	786840	OXNGHJFGCOUOOP-LJAQVGFWSA-N	526.637	3.038	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5732253	CPBZCNMRRNNNMB-IDFBPUONSA-N	598.630	3.086	0	1	KGAF	
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)OC)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2	14966477	MNEZWRIUOPOINT-RUZDIDTESA-N	512.517	3.145	0	1	KGAF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H](C)CC)C(C)C)C(=O)OC	27087228	YDVUFIDLGRBLSG-PQQZDNAISA-N	634.762	3.116	0	1	KGAF	
Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(C(=N)NO)cc3)C(C)C)C2=O)cs1	28523345	OTCQJTJPPZIOEV-YPKYBTACSA-N	713.927	3.453	0	1	KGAF	
CC(=O)n1cc(C[C@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21	29398534	NAPRVHFRCLJTHE-SWLZYUEXSA-N	730.866	3.373	0	1	KGAF	
O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccccn1)N1CCC(CCF)CC1	36093441	IAGAHCDOJFPPDY-HOFKKMOUSA-N	555.676	3.110	0	1	KGAF	
O=C1CCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccncc2)cc1	40981245	MVVIFAMQVDXPOZ-RPLLCQBOSA-N	505.596	3.373	0	1	KGAF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCOc1c(Br)cc([C@H](O)CN)cc1Br)[C@@H]2O	95543922	UAXHDVNKHYRWNX-WNYOCNMUSA-N	735.018	3.052	0	1	KGAF	
COc1cc(OCc2ccccc2)c(C(=O)c2ccc(OCc3ccccc3)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	95577312	LBCWUUWSJHBPMI-GJUAJPGXSA-N	602.636	3.263	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2	95832585	VCXGROJQVVTXEO-MPCDZSKCSA-N	581.135	3.340	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2c(NC(=O)c3cnccn3)cccc2C1=O	95834177	CPPFQQQOTXHNMM-NXMSCROESA-N	550.591	3.252	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95836949	RWCHNWIJGTXRBV-MZLICYQSSA-N	607.776	3.398	0	1	KGAF	
CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2nnco2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1	96142886	GBTYWORHUBEAJT-KYOSZXBKSA-N	776.213	3.499	0	1	KGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2	164254514	ITPHVASQGPHCTG-CONSDPRKSA-N	687.794	3.233	0	1	KGAF	
CCc1[nH]c2nc(Sc3ccc4c(N5CC[C@@H](N)C5)nc(C(=O)O)nc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl	169295726	NKTFEWUSDITPCC-CHWSQXEVSA-N	554.080	3.041	0	1	KGAF	
COc1ccc(Cl)cc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC2CCCCC2)CC1	169340730	APSDMYIZRNUFGQ-UHFFFAOYSA-N	501.049	3.057	0	1	KGAF	
COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)cc1	169350993	RFKZTLNYMPTTKB-ZNMCVZJHSA-N	564.727	3.355	0	1	KGAF	
N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	206604747	VFRKSPPEJFXMLX-VXKWHMMOSA-N	541.549	3.160	0	1	KGAF	
COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NC[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2	238755164	TXXZXTFOPHJWJG-WIHVIGOGSA-N	816.136	3.158	0	1	KGAF	
OC[C@@H]1O[C@H](Oc2cc(O)cc([C@@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@H]1O	257772037	ZJIBDVBTKQSZQZ-SFHPVSFBSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
CN1C(=O)Cc2cc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)cnc3N3CCN(S(=O)(=O)c4ccc(N)nc4)CC3)ccc21	299828531	NKJWMVLVWIYOFZ-UHFFFAOYSA-N	630.571	3.068	0	1	KGAF	
CN(CCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1)c1ccccc1	299877611	HOZNOENXIMARJS-VPUSJEBWSA-N	501.631	3.352	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1	299885375	VJVKBLTVJLPNJY-XKCSPQBFSA-N	501.649	3.135	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(Br)cnc(Cl)c4[nH]3)cccc12	586934063	BULOPWOGGNDIRI-AWEZNQCLSA-N	551.854	3.488	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cccc(CN4C(=O)c5ccccc5C4=O)c2)(c2ccccn2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300069	KDEBLRMFLAZUHG-LPULFCCSSA-N	758.736	3.031	0	1	KGAF	
CC(C)(C)c1ccc(CC[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587313823	VYLRZEDZIMRQSK-WCPYMVCQSA-N	606.668	3.195	0	1	KGAF	
COc1cc2c3c(c1)O[C@H]([C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H](C2)C3=O	587429563	PUOLBFZDCKUWQF-SALHDBGSSA-N	644.814	3.030	0	1	KGAF	
Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2nc(=N)nc(N3CCC4(CC3)CN[C@@H](C(=O)O)C4)[nH]2)C(F)(F)F)n1	653790484	KUTKMIMQJOVUMH-SJLPKXTDSA-N	566.972	3.147	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1c(Br)cnn1[C@H]1CCCCO1	961949123	JDCUFLBLPAHARX-QEGGNFSNSA-N	610.509	3.126	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1c[nH]nc1C1CCCCC1	961950063	KWBRVACSJFQSSI-UNCTUWKVSA-N	529.641	3.238	0	1	KGAF	
Cc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)[C@@H]4CCC(F)(F)C4)[C@@H](C)C3)c2C)cn1	1857558234	KSONTCNSIWBUPP-PKOBYXMFSA-N	511.577	3.462	0	1	KGAF	
Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OC4CCOCC4)cc3)n(C)c2c1	1857601179	APVNKLYIHKHNOF-JOCHJYFZSA-N	549.045	3.099	0	1	KGAF	
O=C(O)C[C@H](NC(=O)C1CCN(C(=O)Oc2ccccc2F)CC1)C(=O)COc1c(F)c(F)cc(F)c1F	1857642626	CTHVKTTVSZCSQC-INIZCTEOSA-N	544.429	3.201	0	1	KGAF	
O=C1C[C@H](N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@H]3CCC(F)(F)C3)[nH]2)CN1c1ccccn1	1857653262	JXQUUPVCXHTUAY-KBPBESRZSA-N	520.466	3.008	0	1	KGAF	
CC(=O)N1CCC(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(c4ccccn4)CC3)C[C@@H]2C(C)C)CC1	2356286046	MGRMEQCVPSADRH-GMQQYTKMSA-N	523.722	3.350	0	1	KGAF	
CC(=O)O[C@H]1[C@@H]2[C@]3(CC[C@]45C[C@@]46CC[C@H](O[C@@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]6CC[C@H]5[C@]3(C)[C@H]1OC(C)=O)CO[C@@]1(C(C)(C)O)CC[C@@]2(C)O1	2356481588	UZSZTNKGIQMEOL-XBBKAKOASA-N	720.897	3.380	0	1	KGAF	
CC(C)=CCC[C@](C)(OC[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)[C@@H]3[C@H](O)C[C@]12C	2356515905	FSQHHEGNMRZTBQ-DSCDUOLKSA-N	652.910	3.338	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccc(F)cc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccc(F)cc34)C[C@H]12	2356554666	VFABKFCAGLDENT-SXJAIGIASA-N	700.746	3.328	0	1	KGAF	
CCC(=O)O[C@@H]1[C@]23O[C@@]4(C)O[C@@]2(CC[C@]2(C)C3=CC(=O)O[C@@H]2c2ccoc2)[C@]23COC(=O)C[C@@H]2[C@@]2(C)C[C@@]3(O4)[C@]1(OC(C)=O)[C@@H]2OC(C)=O	2356695047	QZUIJRKASIZSMV-MWPNGAOVSA-N	682.675	3.113	0	1	KGAF	
CO[C@H]1C[C@H](C)[C@]2(O)O[C@@H]1[C@H](OC)C[C@H](C)CC(C)=C[C@H](C)C(=O)C[C@H]([C@H](C)[C@H](O)C(C)=C[C@@H]1CC[C@H](O)[C@H](O)C1)OC(=O)[C@@H]1CCCCN1C(=O)C2=O	2356703677	OSXGQVZIMZVZGT-OQDJELIXSA-N	763.966	3.429	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]2CSC(=N2)[C@@H](CCSC)NC(=O)c2csc1n2	2356780170	NONYKTILKVVZNQ-BHMVDGPWSA-N	679.960	3.125	0	1	KGAF	
Nc1ccc(CCOc2ccc(-c3cc(=O)c4c(O)c(OCc5cccc(O)c5)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(C6([C@@H]7CNCN7)CCCCC6)[C@@H](O)[C@@H]5O)cc4o3)cc2)[nH]1	2356833760	KJQUEYDTHGDVIZ-FHDUEKJDSA-N	828.872	3.093	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2	72120105	ZINXVNZVRYRPDH-WJONJSRFSA-N	530.626	3.205	0	3	KGAF	
CC(=O)Nc1cccc(CNC(=O)c2[nH]c3ccc(CCN4C(=O)NC(C)(C)C4=O)cc3c2CCN(C)C)c1	13557210	DQSSWUOTGYWGSE-UHFFFAOYSA-N	532.645	3.033	0	1	KGAF	
CC(=O)N(CCCCNC(=O)[C@H]1CSC(c2ccccc2O)=N1)CCCCNC(=O)[C@@H]1CSC(c2ccccc2O)=N1	25992067	LLLVWPRMQMUHDD-PSWAGMNNSA-N	611.790	3.163	0	1	KGAF	
Cc1cn([C@H]2C=C[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O	26176386	VLLLITYCMXJBJW-GRLJKOHDSA-N	521.507	3.070	0	1	KGAF	
CC[C@H](NC(=O)[C@H](N)[C@@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	26651072	ZAUCAQQIQLXSFM-LQBCTSRJSA-N	628.767	3.103	0	1	KGAF	
Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)c2nc3cc(C(=O)O)ccc3o2)c1=O	28265686	WCVIFBQCHLWPOT-QFIPXVFZSA-N	555.522	3.081	0	1	KGAF	
CN(C)CCCOc1ccc([C@H](NC(=O)c2ccc(-c3cccc(NC(=O)c4cnccn4)c3)o2)C(=O)N2CCNCC2)cc1	28396957	NUYDTCWXJYZXTB-PMERELPUSA-N	611.703	3.222	0	1	KGAF	
CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4cccc(Cl)c4Oc4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O	29398797	OOMJWTYBJMNACZ-HOBQYKGVSA-N	550.370	3.056	0	1	KGAF	
O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H]1CC(Br)=NO1)OCc1cnc2ccccc2c1	43543968	PIFGNWBIBJGKIT-CTNGQTDRSA-N	527.375	3.391	0	1	KGAF	
COc1cc2nc(N3CCN(C(=O)c4cnccn4)CC3)nc(NCCCc3ccccc3)c2cc1OC	82118340	SGTSMDBEGPJABX-UHFFFAOYSA-N	513.602	3.444	0	1	KGAF	
CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)[C@@H](CCCCNC(=O)OCc4ccccc4)NC(=O)OC(C)(C)C)cc3)nc2n(CC)c1=O	95539628	HWGIPRHFVJEOKJ-MUUNZHRXSA-N	762.865	3.194	0	1	KGAF	
CC[C@@H](C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]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	95540407	OKEKLOJNCOIPIT-XXFIPLHFSA-N	833.928	3.468	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1c(C)noc1C)O2	95771991	PZWZDFFWBYHACP-NPGVVQFXSA-N	604.686	3.081	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccncc1	95824719	ALGTYRAGJZQKOC-DQCZWYHMSA-N	552.697	3.163	0	1	KGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@H](C)O2	95846865	HWNPXKMEKYPYHZ-LAWREARLSA-N	636.816	3.066	0	1	KGAF	
CCOC(=O)N1CCN(CCCN2[C@H]3CC[C@@H]2C[C@H](NC(=O)c2cc4ccccc4n(C(C)C)c2=O)C3)CC1	102912574	YFJVXDKQWHEAPD-QEIWAGNOSA-N	537.705	3.472	0	1	KGAF	
CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C	104340296	ZPMURLOGCDWWGT-LIKDZFNVSA-N	546.709	3.156	0	1	KGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)[C@@H](O)c3ccccc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104613299	YDPPZGPZROZRNG-LFNOOQKTSA-N	559.663	3.192	0	1	KGAF	
CC(=O)c1cn(CC(=O)N2C[C@@H](N(C)C)[C@H](F)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12	147978575	FEGUXOCIYGFNIL-ZODMCCGTSA-N	516.976	3.432	0	1	KGAF	
NC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1	222076647	TWIDOJMJZMOKPF-JOCHJYFZSA-N	656.686	3.022	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1C[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)CC[C@]2(C)[C@H]1[C@H](C)CCC=C(C)C	255226798	LLRVTRDXVLZGTJ-ZSFDVCMRSA-N	795.020	3.135	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1	586950078	OWSNZKSKNOXAPX-UHFFFAOYSA-N	512.613	3.360	0	1	KGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(N6CCN(C)CC6)cc5[nH]4)nc3n2)cn1	587129017	AMYLFMPAMQQTKE-UHFFFAOYSA-N	506.565	3.359	0	1	KGAF	
CCc1ccc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1	587129138	UMWQZKAKKQCFMR-MCEBTLFFSA-N	865.867	3.268	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CC2CC2)(c2ccc(Br)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281444	GPGDEPFOBBZCHD-ZWCJEHAESA-N	655.494	3.354	0	1	KGAF	
CCn1ncc(-c2nn(-c3ccccc3)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1C	587297468	CFAVXDHSWDRXPP-IOIOPVOKSA-N	696.713	3.015	0	1	KGAF	
O=C(OCCC[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)c1ccc(O)cc1	587307846	LNYADEXYUFMXSO-GIBSYWDMSA-N	700.693	3.134	0	1	KGAF	
C[C@]1(c2ccc(O[C@@H](C(=O)O)c3ccccc3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587310140	WMQFJSCNCAZGCK-ZFJCBXDQSA-N	686.666	3.016	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4nc(-c5ccccc5)sc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318103	GFGBHSQQMJBJOF-UQCZGKLKSA-N	645.686	3.251	0	1	KGAF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]12C(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc12	961774603	HQYNSAGFZWKHBJ-NDEPHWFRSA-N	554.669	3.055	0	1	KGAF	
COc1cccc([C@]2(C)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1Br	961945995	AMBQMRYAPJYRGK-MOMDTQCHSA-N	580.479	3.413	0	1	KGAF	
COc1cc2c(cc1OC)[C@](c1ccncc1)(c1nc[nH]n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963795443	FQPYUNUIUJZWLB-MUUNZHRXSA-N	508.538	3.258	0	1	KGAF	
C=CC(=O)N[C@@H]1CCCN(c2nc(=Nc3ccccc3)[nH]c3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1	1857637050	WEFQZVAPJGXAMW-HSZRJFAPSA-N	564.698	3.352	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1C2=C(C)[C@H](O)C[C@@](C(C)(C)O)([C@H](OC(C)=O)[C@H]3[C@@](C)([C@@H](OC(C)=O)C[C@H]4OC[C@]43OC(C)=O)[C@@H]1OC(C)=O)C2(C)C	2356333270	OZIMPKBLWPXMGY-YVBPYMKVSA-N	692.799	3.265	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@H](O)[C@H]3O)OC3(CCCCC3)[C@@H]21	2356350037	SWJNCEPFCJNOKE-KAOJLBOSSA-N	801.846	3.298	0	1	KGAF	
CCCCC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@H]5[C@@H]([C@H](CC[C@H](N)O)c6cnc[nH]6)NC(=O)[C@H]5CO)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]21C	2356368129	IKHNXUXVWOBGSM-JOCHDNBDSA-N	987.286	3.322	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C(C)(C)O)O[C@@H]3C[C@H]4[C@@H]5[C@H](O)C=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@]1(C)O2	2356458577	PQPVNZKBIQOQRQ-UJTOXCLISA-N	504.664	3.484	0	1	KGAF	
COC(=O)CCCNC(=O)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C	2356762750	RCZHZRZBILOAKM-RBISFHTESA-N	583.682	3.369	0	1	KGAF	
COc1cc(C=C(C[C@@H]2c3cc(CCO)cc4c3C(=C[C@@H]2CO)[C@H](CC(C)C)CC4)C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](O)[C@H]3CNC[C@@]2(O)O3)ccc1O	2356773295	VWRYAUHLDBUNSC-ULAVNWBZSA-N	721.844	3.002	0	1	KGAF	
COc1cccc(-c2cn(-c3ccc(C(=O)NCCC[P@](=O)(O)CP(=O)(O)O)cc3)c3ncnc(N)c23)c1	26835180	ZCZUEGQEDAZTFU-UHFFFAOYSA-N	559.456	3.204	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H](C)CC)C(C)C)C(=O)OC	27087235	YDVUFIDLGRBLSG-GUCLMQHLSA-N	634.762	3.116	0	1	KGAF	
CCCCN(C)CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	28101114	FOPISODUPUNAHD-LOSJGSFVSA-N	548.640	3.465	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(F)(F)F	29227596	MNXXHYPUKXIJKZ-NUNVBAQMSA-N	712.717	3.220	0	1	KGAF	
CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnnn3CC(=O)O)cc2)C1=O	29484860	ILNJILKDYXWDKM-RUZDIDTESA-N	567.650	3.183	0	1	KGAF	
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)OCC	29567767	JCVOQMKUHSUGEJ-CTUHWIOQSA-N	526.630	3.063	0	1	KGAF	
OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O	49767768	WDXRABFGXOYHAL-CTDWIVFPSA-N	538.608	3.425	0	1	KGAF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@@H]4CC(c5ccc(C(F)(F)F)cc5)=NO4)CC3)c(F)c2)C(=O)O1	49783766	LTVPBIFMVMINKO-RDPSFJRHSA-N	577.535	3.148	0	1	KGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	82165292	VWKBGANTVCSYDJ-IDNYDCHQSA-N	520.674	3.172	0	1	KGAF	
CNC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	82167275	YDQSCYARSRQDSX-RUZDIDTESA-N	507.679	3.498	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2ncc(/C=C/c3ccccc3)cc2C1=O	95711406	PYTNMJPAALFGKU-QTNDNZOYSA-N	501.587	3.034	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95826137	XMJORTYFQKAEEV-YZIHRLCOSA-N	524.662	3.067	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)O3)cc1	95856750	VIFDCVGSJWJUQF-VDWGHMIBSA-N	566.724	3.472	0	1	KGAF	
C[C@@H](O)[C@@H](NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)CCC(=O)c4ccccc4)CC3)CC2)nc1)C(N)=O	96283472	UNYDCPZBDQWQEG-SLGOVJDISA-N	591.753	3.335	0	1	KGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCCN1CCN(C)CC1	104187627	AUYVJHUZJNFHBX-VWNXMTODSA-N	515.452	3.303	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	104484313	GDHOTVGVWLQGLP-WPGFFSIVSA-N	505.615	3.022	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3OC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1	104613358	JLSFGNNDCZGIHZ-SXOMAYOGSA-N	545.636	3.279	0	1	KGAF	
COc1ccc(OC)c(CC(=O)NCC(C)(C)CNc2nc(NC[C@H](C)O)c3cc(OC)c(OC)cc3n2)c1	105137449	QPBTWXLBZNSIHL-KRWDZBQOSA-N	541.649	3.254	0	1	KGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNS(C)(=O)=O	137890820	RHPPSEKINPIOTC-UHFFFAOYSA-N	524.372	3.328	0	1	KGAF	
CC(=O)c1csc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCc2nc4ccccc4[nH]2)C32CC2)n1	168302116	HZTJKVZCSQNDLY-UOIPHLHCSA-N	503.628	3.416	0	1	KGAF	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)C=C(C)C)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@@H]1C[C@H]2O	169371152	WOVSJGHVUPQNQC-LVIBGADNSA-N	807.931	3.156	0	1	KGAF	
O=c1[nH]cc(O)n1-c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1	169729146	SKHNKEKIDWMDQR-SANMLTNESA-N	513.635	3.292	0	1	KGAF	
CSc1cnc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc2)nc1N1CCOCC1	205767025	ROXFEEDIRHROOW-UHFFFAOYSA-N	520.663	3.493	0	1	KGAF	
Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)c2cccnc2)c1=O	221064799	IFABVSSPEQYGNT-UHFFFAOYSA-N	538.608	3.174	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)[C@@H]1c1ccc(O)cc1	238786057	FVPDUDYEXLJTDB-JNRWAQIZSA-N	654.672	3.247	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	587205277	OUZMUUZXYUWOMB-GUXXDCGNSA-N	550.591	3.119	0	1	KGAF	
Cc1nn(-c2ccccc2)c2nc(Cl)c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc12	587290789	MHEVCOYACMEJQC-UVDZEYRZSA-N	688.089	3.333	0	1	KGAF	
Cc1cc(C)cc(-c2nc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cs2)c1	587322430	VOZLBTLZRHYGPQ-QSPQLFMXSA-N	633.675	3.378	0	1	KGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	587839288	GKAWGHDXZJZVID-DMZKTXOQSA-N	508.413	3.493	0	1	KGAF	
CCc1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1	1772640602	NEJNEOLVTCBNDV-OXNLFADQSA-N	724.881	3.437	0	1	KGAF	
O=C(N[C@@H]1c2ccccc2C[C@@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc(Cl)cc1	1772657944	RGQGBLNTPGIYTF-KPAGWKSRSA-N	529.058	3.003	0	1	KGAF	
O=C(Cc1cccc(OC(F)(F)F)c1)N=c1ccc([C@@H]2CCN(c3nnc(NC(=O)Cc4ccccn4)s3)C2)n[nH]1	1857617757	BWIXTYCDRRHEFX-QGZVFWFLSA-N	584.584	3.400	0	1	KGAF	
COc1c(N2C[C@H]3CCCN(Cc4cn(CCCN5C(=O)C(=O)c6ccccc65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	1857631329	CHDWUWLUSILNNQ-NGOKVRLYSA-N	669.714	3.494	0	1	KGAF	
CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	2356286060	NEAZVCFXRYQFAR-YLGSOMAFSA-N	520.747	3.030	0	1	KGAF	
CC1(C)C[C@H]2C3=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@@]4(C)[C@@]3(C)C[C@@H](O)[C@]2(CO)[C@H](OC(=O)c2ccccc2)C1	2356477761	GRNFGBBADZIGAQ-VUMVGBRMSA-N	873.090	3.235	0	1	KGAF	
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](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H]7CC[C@]65O[C@H]5NC(=O)C[C@H]57)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O	2356573338	KALLBFLAZMGDIU-ZJUBLUKRSA-N	763.966	3.264	0	1	KGAF	
CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCN1CCCC1=O	2356763877	WHNOIRJAVYEUNO-UPULCKDPSA-N	608.736	3.428	0	1	KGAF	
CC(C)[C@H](C)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4COC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356817450	DLBLYAWIXBZHLH-NMUCSZEBSA-N	608.813	3.193	0	1	KGAF	
C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	61948612	LTIGQXAZCWNCKZ-FKPWSKSASA-N	510.606	3.410	0	3	KGAF	
COc1ccc(CCN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1OC	771303	UMROKPZXISMELL-RUZDIDTESA-N	539.673	3.459	0	1	KGAF	
CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	777701	LFQHGQRDAQVPHL-SANMLTNESA-N	550.725	3.495	0	1	KGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC	4208200	RSBIZTVIZXSUMD-AGHHOFFYSA-N	501.967	3.195	0	1	KGAF	
CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1	14961845	NWXMMDTWUBTQIQ-AWDZXFJFSA-N	501.697	3.404	0	1	KGAF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](OC(=O)CCC(N)=O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C	27654560	LUYXDJBOUNYGES-QZFRTWIZSA-N	654.830	3.182	0	1	KGAF	
COC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1CC(C)(C)OC1=O	27902266	NICBREYYYUTSSY-ASDGIDEWSA-N	573.731	3.349	0	1	KGAF	
COCc1ccoc1C(=O)N(c1ccc(OC)cc1OC)[C@@H](C(=O)NC[C@@H](C)O)c1ccccc1F	40395640	FPGMKZRKIUKJOT-WAIKUNEKSA-N	500.523	3.467	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCCCCC(=O)NCc1cccnc1	64526874	KLLBQRUFCCGKRM-DDZLNHKNSA-N	568.719	3.272	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3nccc4ccccc34)nc(NC[C@H](C)O)c2cc1OC	82118146	NKCKXHQVZVTQAF-KRWDZBQOSA-N	504.591	3.196	0	1	KGAF	
CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C	82166390	KSUATJZFUKNQEO-NQHRYMMQSA-N	500.684	3.447	0	1	KGAF	
COc1ccc(Nc2nc3cc(C(=O)NCc4cccc(C(N)=O)c4)ccc3n2CCN2CCOCC2)cc1	82191436	RDRSRZFITNSNNT-UHFFFAOYSA-N	528.613	3.150	0	1	KGAF	
O=C1OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)[C@H]2[C@@H]1[C@H](c1ccc(O)cc1)[C@@H]2c1ccc(O)cc1	95540774	FJUGWGGYGGSGCO-FAXYJIGKSA-N	724.671	3.390	0	1	KGAF	
CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C)C(=O)NCC(C)C	95578666	LWOMHNWWEBISDH-NSGJQZOKSA-N	625.836	3.216	0	1	KGAF	
COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C	95692640	ZQFWKBSGTDYKBN-YTZAWJCFSA-N	530.597	3.449	0	1	KGAF	
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1	95752901	LNVPLDSXTNAJPQ-HTWFIQDWSA-N	709.863	3.476	0	1	KGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95824055	HQJOFRMQAQJUMZ-RRQZXNHTSA-N	581.135	3.340	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cccs1)O2	95854547	ILIYURMIYKSCIB-SAHWJRBASA-N	605.739	3.467	0	1	KGAF	
Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95861151	RBLAJUHVOYBQPD-CJYOKPGZSA-N	619.737	3.476	0	1	KGAF	
COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@@H]3[C@H](CO)O2)cc1	95900189	SQCXDLWHKVIWRB-FMWRLIIDSA-N	556.612	3.336	0	1	KGAF	
CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(C)=O)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1	96174197	ZBSXBKJYFUQTEU-UHFFFAOYSA-N	562.490	3.317	0	1	KGAF	
CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	100822877	OMVRKRVDDRUXPW-UONXBKCISA-N	500.684	3.183	0	1	KGAF	endogenous,in-man
CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(O)(C6)C5)c4ccccc43)cc2)CC1	101676275	WSPHZWFOMITWJU-UXGPCAGPSA-N	565.740	3.376	0	1	KGAF	
CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	104357433	SCSDQNBFPZPYJO-RPWUZVMVSA-N	559.132	3.306	0	1	KGAF	
COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC	104516802	LRFOPAZPRIGFLS-YUMULWMASA-N	579.694	3.082	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104607719	NFLGVIVOPDAMAS-SXOMAYOGSA-N	561.635	3.433	0	1	KGAF	
Cc1noc(C)c1CC(=O)Nc1n[nH]c2c1CN(C(=O)N1C[C@@H](C)N(CC3CCOCC3)C[C@@H]1C)C2(C)C	114180326	MUALRCZUJQNJGX-SJORKVTESA-N	527.670	3.188	0	1	KGAF	
C[C@@H]1O[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[C@@H](O)[C@@H]1O	118937664	NQOMDNMTNVQXRR-JHZCCXLHSA-N	504.664	3.485	0	1	KGAF	in-man
C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1	150586401	RTHYFSWASVTFQP-ZUHGBKBGSA-N	709.863	3.476	0	1	KGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	165667753	WTZSNXJTILQGJJ-AFEGNUHBSA-N	730.973	3.134	0	1	KGAF	
CCCCCn1c(O)c(Cc2ccc(N(C(=O)C(=O)O)c3ccccc3C(=O)O)c(CC)c2)n(C(C)=O)c(=O)c1=O	169729072	CRLPFHAEDBIASK-UHFFFAOYSA-N	565.579	3.167	0	1	KGAF	
C[C@H](Nc1ncnc(N)c1C#Cc1cc(C(N)=O)ccn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1	219111089	PDHLRAOCHITXEB-INIZCTEOSA-N	536.983	3.478	0	1	KGAF	
COCCNC(=O)c1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)[C@@H]2C(=O)Nc1ccc(C(=O)O)cc1	224064943	HHRDHMWATFLYMC-XFNDTEKISA-N	630.061	3.168	0	1	KGAF	
CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	253752330	KWJAFFUEDWUZAR-KEZSLLOOSA-N	649.833	3.041	0	1	KGAF	
CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]([C@H](C)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)[C@H](C)C(=O)O[C@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)C)C(=O)N1C	255209161	FHDYETHRKSGXJQ-HVSXERHESA-N	893.136	3.486	0	1	KGAF	
CC(=O)OC[C@@H]1O[C@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	299814308	CPBZCNMRRNNNMB-SVNGMSFNSA-N	598.630	3.086	0	1	KGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1	299883116	QUXKAONCUPSQLZ-VDKIKQQVSA-N	505.640	3.323	0	1	KGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1)OCC	299883193	QXTZLHSNISHIIU-WXFUMESZSA-N	518.547	3.289	0	1	KGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cccc(I)c4[nH]3)c2c1)N1CCOCC1	586960546	NBYSAVTWGCKRIF-UHFFFAOYSA-N	536.351	3.109	0	1	KGAF	
Cc1cnc2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc2c1	587181327	YCXBYQHLKAESHO-LLVKDONJSA-N	520.112	3.424	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2ccc(Cl)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587285350	KUSBCHLPJCZNJH-QVOCDDILSA-N	633.049	3.493	0	1	KGAF	
CCC[C@@]1(c2c[nH]c3ccccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587305680	ZDMIGCWZTWXQJH-ZKMUMBDFSA-N	603.624	3.073	0	1	KGAF	
COc1cccc(COc2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)c1	587306626	KNNLTKMRHOQCSA-NVGCTPTOSA-N	658.656	3.225	0	1	KGAF	
COC(=O)[C@@H](Oc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1)c1ccccc1	587308873	PYLOPLNYVGTWLV-RFXAAIESSA-N	700.693	3.104	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc(Cl)s2)(C2CCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317120	IYNKATKRBMGCTR-FOOLFTMPSA-N	617.072	3.306	0	1	KGAF	
COC(=O)C[C@@H]1C(=O)N(Cc2ccc(OC)c(OC)c2)C=C[C@]12NCC1(CCOCC1)c1cc(OC)c(OC)cc12	963194119	XGPGTBUHETUIKS-SLGOVJDISA-N	566.651	3.303	0	1	KGAF	
COC(=O)c1ccc2c([C@]3(C)N[C@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)Cc4ccccc43)c[nH]c2c1	963707660	ZZXGGSNVKFSZEV-BRWNIOCJSA-N	527.577	3.250	0	1	KGAF	
CC1(C)CC(=O)N(CC(=O)N2CCC(N3N=C(c4ccc(F)cc4)[C@H]4CC=CC[C@H]4C3=O)CC2)C(=O)C1	1857534572	QCQZBFMOPHFNOO-FCHUYYIVSA-N	508.594	3.121	0	1	KGAF	
CC1(C)CC(C(=O)NCCCC[C@H](N)C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CC(C)(C)N1[O]	1857535467	RBQCTIPYWDSONQ-VWLOTQADSA-N	641.765	3.051	0	1	KGAF	
CCOC(=O)C(=O)CSC(=S)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(=Nc4ccccc4C(=O)NC)[nH]3)cc2)CC1	1857551257	SOJDTXKJCFQTHK-UHFFFAOYSA-N	656.190	3.307	0	1	KGAF	
C[C@H]1C(=O)N[C@H](Cc2cccc(Cl)c2)C(=O)NCC=Cc2ccccc2OCCNC2(CCCC2)C(=O)N1C	1857627733	UQMRORDMCABYAC-SQJMNOBHSA-N	553.103	3.339	0	1	KGAF	
CCCC(=O)O[C@@H]1C=C[C@@]2(C)[C@H]([C@H]1C)[C@@H](OC(C)=O)[C@]1(O)[C@H](C=C(C)CC[C@H]2OC(C)=O)OC(=O)[C@@H]1C	2356525548	SBIJGYIQYCQWIF-DHDRGOTMSA-N	520.619	3.423	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2[C@H](O)C=C3C[C@@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]3OC(=O)C=Cc1ccccc1	2356577876	VMOOHFUGVODOEB-SQCGFXBBSA-N	538.637	3.298	0	1	KGAF	
CC(=CC=CC[C@H](O)C[C@@H]1CCC[C@H]2O[C@@](O)(CC[C@H]3CC[C@@H](O3)C(=O)O1)[C@H](O)[C@@H](O)[C@@H]2C)CC=CC=CCCO	2356586649	JJIXDMGVTIOVNJ-DXEUIPPDSA-N	578.743	3.384	0	1	KGAF	
CC(=O)OC1=C(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)C(CO)=C[C@H](OC(C)=O)[C@H]2C[C@@H](OC(C)=O)C(C)=C([C@H]1OC(C)=O)C2(C)C	2356588477	WSNAVAQCPMPRBC-NWGLUCTRSA-N	636.691	3.167	0	1	KGAF	
CCCC[C@H](O)C[C@@H](CCCCCCCCCCC(=O)c1c(O)cc(O)cc1O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356655323	AUIAPTZZCKLELT-MNXHSTDHSA-N	586.719	3.013	0	1	KGAF	
COC(=O)[C@H](NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C	2356687476	RLAATJLKZLDHKY-RBISFHTESA-N	583.682	3.369	0	1	KGAF	
C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356844151	NRZUDIYVZCKVDP-HYQAHHIXSA-N	507.668	3.437	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	66167147	SRKCEMBSQANSEK-JIQFQSSQSA-N	604.686	3.081	0	3	KGAF	
COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](/C=C/c1ccccc1)N1C(=O)CN(Cc3ccc(-c4ccccc4)cc3)C(=O)[C@@]21C	95570178	QZCXZJFSCRMOKC-GPYCYJKVSA-N	577.637	3.153	0	3	KGAF	
CCN(CC)C(=O)[C@H]1C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C	95571287	MWDSPOSOUXIFGC-WUNWZQPTSA-N	545.684	3.425	0	3	KGAF	
COc1ccc(C(=O)OCCCN(C)[C@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)cc1OC	96020450	UWMIMZCBAPZGKC-QFIPXVFZSA-N	611.643	3.055	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2	4357061	PHMFNCZXSQKENC-PMERELPUSA-N	632.758	3.284	0	1	KGAF	
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@H](O)[C@H](NC)[C@H]3O)c21	14685277	BQFGJGXSYGFOCH-WVZOUDHNSA-N	507.539	3.235	0	1	KGAF	biogenic
COc1cc(CNS(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc(OC)c1OC	26377614	NSEKNXMDWSTZJL-LJQANCHMSA-N	526.917	3.096	0	1	KGAF	
CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)CCc2ccccn2)c1=O)C(=O)C(F)(F)F	26981105	JHVZTTFEBHUISO-QHCPKHFHSA-N	564.586	3.167	0	1	KGAF	
Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Cl)c(Cl)c3)C(=O)OC(C)C)c(=O)n21	29226321	UOZVEYJBWXHWGW-LEWJYISDSA-N	607.520	3.116	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1	95606252	UQRLTDGJFDZWII-QAKPMMFZSA-N	797.991	3.221	0	1	KGAF	
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	95636313	WJMMBVSOQPALFO-JRZVUWIXSA-N	634.851	3.465	0	1	KGAF	in-vitro
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C	95680633	QRICJNQKSXKMBF-JXXFODFXSA-N	564.652	3.453	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O	95824728	DHJSQFVITGVFNQ-IOKPGSKQSA-N	601.125	3.457	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)C3CC3)cc2CC1=O	95852795	WXJCYEGRNWVSCE-RYTUXRKISA-N	523.630	3.045	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)CC1CC1	95861749	IWLVCZMDKVXRSC-RPPIVITFSA-N	519.639	3.188	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	104392545	QIRVSEJJNCCZBA-SGNDLWITSA-N	606.786	3.420	0	1	KGAF	
CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H](C)CC	253643385	CLNVJQAYQULTSY-TZWCSUAMSA-N	529.719	3.302	0	1	KGAF	
CC(C)C[C@H](NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)C(=O)NCCCCN	253752062	JWKZUHLNUALVKF-VGSRLOCTSA-N	631.862	3.377	0	1	KGAF	
Cc1c(Br)ccc2c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c[nH]c12	587282160	MBDBLRWVGRWEIF-PDOHALIKSA-N	654.466	3.189	0	1	KGAF	
CC(C)Oc1ccc(Cl)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587287143	VOFHAEJHEDONTD-CVIZDBQZSA-N	615.031	3.078	0	1	KGAF	
COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1OCc1cccc(F)c1	587293125	FFLXMLIKZUETMN-BGQHGEOJSA-N	676.646	3.364	0	1	KGAF	
C[C@]1(c2cc(Cl)sc2Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587317085	IOQKZMRZTNDASR-OTMLEHIVSA-N	611.452	3.180	0	1	KGAF	
O=C(N[C@H]1COC[C@@H]1O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1	1772574650	HOGJVCQYWDYRBI-GOTSBHOMSA-N	521.936	3.469	0	1	KGAF	
O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1)C(=O)COc1c(F)c(F)cc(F)c1F	1857642613	YGQPWSXOYBTPER-KRWDZBQOSA-N	544.885	3.356	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C)Oc2ccc(cc2)C=CNC1=O	2356711254	QIIAHRYZRXDYGH-KNIQQNQGSA-N	631.818	3.370	0	1	KGAF	
CN[C@@H](C(=O)O)C(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3C=CN=C3[C@H]2c2cc(C)cc(C)c2)[C@H](O)[C@H]1O	2356817033	DGXIGJUNMXIXAY-YWPVPJJWSA-N	739.734	3.033	0	1	KGAF	
CC(=O)O[C@@H]1C[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@H]1[C@@H](C)C=C[C@H](C)C(C)C	2356825759	HFUCIIVEICGGNB-FKZKZISISA-N	522.723	3.060	0	1	KGAF	
Nc1ccccc1CNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4201686	ZVJDEDRQUWEYJM-XCZPVHLTSA-N	544.652	3.430	0	1	KGAF	
CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2I)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C	26750020	NWQAJABKOGMVNQ-FXSPECFOSA-N	723.565	3.194	0	1	KGAF	
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/c1ccccc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	28096603	HXGFAZCCECFMQQ-NGDAAYTRSA-N	704.820	3.454	0	1	KGAF	
CCc1ccc(NC(=O)c2cccc3ccccc23)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1	28764400	MRRYDJDMUYCCIP-SANMLTNESA-N	555.587	3.424	0	1	KGAF	
CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1	36216327	VCTWEJIUVCJXEY-CPCREDONSA-N	613.759	3.262	0	1	KGAF	in-vivo
COc1cccc(S(=O)(=O)N(C[C@@H]2CCCO2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)c1	49776358	YZANKHXQXBZCRU-OGAWYMSISA-N	641.718	3.118	0	1	KGAF	
NS(=O)(=O)n1cc(C(=O)NC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c2ccccc21	72123768	FGXOKBIHOOPRTG-QFIPXVFZSA-N	692.965	3.465	0	1	KGAF	
Cc1ccc(C(=O)Nc2ccc(CP(=O)(O)O)cc2CP(=O)(O)O)cc1NC(=O)c1cccc(N)c1	73407526	WMAYLMUZFCUDDH-UHFFFAOYSA-N	533.414	3.437	0	1	KGAF	
CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](NCCCN2CCCC2=O)CC2(CCCCC2)O3)CC1	82181215	LOFAQANKYNOLQT-SANMLTNESA-N	525.738	3.183	0	1	KGAF	
C[C@@H](CC(=O)C[C@](C)(O)C1=C[C@H](O)[C@@]2(C)[C@]34O[C@H]3C[C@H]3C(C)(C)C(=O)CC[C@]3(C)C4=CC(=O)[C@]12C)C(=O)O	85690952	DYPIHYCSZZORMA-ULANQGOESA-N	528.642	3.183	0	1	KGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)[S@](=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	95546996	NBIRSMNKLQGFQM-SVZFUSBWSA-N	830.106	3.001	0	1	KGAF	
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CCOCC4)c4ccc(Cl)cc4)CC3)c21	95573430	ROHAVZMZAUESFZ-SXSPYAJSSA-N	514.070	3.119	0	1	KGAF	
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3ccc(-c4ccc(F)cc4)n3)ncnc12	95596676	QDBXKNCFHWIHOB-UHFFFAOYSA-N	523.528	3.117	0	1	KGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)C1CCOCC1	95901817	AJGJMULVCJFZBU-GJPOJPNFSA-N	506.599	3.021	0	1	KGAF	
CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1cccnc1)C(=O)c1nc2ccccc2o1	96907128	LNJULBMGDGYGLG-GIWBLDEGSA-N	546.605	3.058	0	1	KGAF	
CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccc(O)cc2)N(CC2CCCC2)C(=O)C1=O	169311285	YDWPLDCELAEATF-OKDNLZPVSA-N	673.855	3.073	0	1	KGAF	
O=C(N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	169684985	GQCWIZZVARXZGR-BPRJDFOMSA-N	547.516	3.192	0	1	KGAF	
Cc1c([C@@H](O)CN2CCC3(CC2)CCN(C[C@H](O)c2ccc4c(c2C)COC4=O)C3)ccc2c1COC2=O	205489557	LZALSLLIVJZSJV-SVBPBHIXSA-N	520.626	3.199	0	1	KGAF	
CCOc1ccc(C[C@@H](NC(=O)c2ccncc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1	206336105	KUPKLNUHJXRSMI-IOWSJCHKSA-N	579.701	3.324	0	1	KGAF	
Cc1ccc([C@H](Nc2c(Nc3ccc(Cl)c(S(=O)(=O)N4CCN(C)CC4)c3O)c(=O)c2=O)[C@H]2CCCS2)o1	207401482	SPLGZZDGUQTEHE-MOPGFXCFSA-N	581.116	3.272	0	1	KGAF	
CN(C)C(=O)c1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1F	221379973	XDXANTJXBNVGTM-CPUCHLNUSA-N	522.553	3.293	0	1	KGAF	
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]3Nc3cc(F)ccc34)c3ccccc3N[C@H]21	238734512	MFFIWHOOXAKPKX-BJHDJDSNSA-N	682.756	3.189	0	1	KGAF	
COC(=O)[C@@](C)(O)[C@](O)(C[C@H](C)CC/C=C(/C)CCC/C(C)=C/CCC1=CCN(CC(=O)O)C1=O)C(=O)OC	238737006	UNARJTBOHKBFRP-GVVIRIQUSA-N	551.677	3.317	0	1	KGAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC/C=C(\C)CO)[C@@H](O)C[C@@]2(C)[C@@H]4C[C@H](O)[C@H]3C1(C)C	255218588	HTFXGXDOSNTRNI-IAKNIYQESA-N	678.904	3.478	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC	299874050	ATYXHAQWMGWJQQ-NQHRYMMQSA-N	512.647	3.142	0	1	KGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H](C)CN(C)C	299875320	CTLZALNOXFVSAM-PKAUSPCKSA-N	500.552	3.169	0	1	KGAF	
CCCCNS(=O)(=O)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1	587003845	XLYSLBFDPNMMLD-UHFFFAOYSA-N	507.410	3.372	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(Br)c2Br)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587282924	QOGWVNUCSVUDNH-OLWZCUMPSA-N	680.298	3.162	0	1	KGAF	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@]3(C[C@@]21C)N[C@H]1Cc2c3ccnc2C1=O	963288847	GCPBXDULJPMDMU-NNQJXQOWSA-N	534.653	3.073	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2C2(CCN(C(=O)Oc3ccccc3)CC2)N1	963688049	PYFJROBQDDDWCD-UIOOFZCWSA-N	529.593	3.209	0	1	KGAF	
COC(CNC(=O)[C@H]1C(=O)N2CCc3cccc(c32)[C@]12c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)OC	963842540	YKWTVDJSDVRCGZ-FKEGGDLNSA-N	593.677	3.129	0	1	KGAF	
CN(C[C@H](O)CO)C(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1	1772569902	SBXGCSMIMVAGQY-KRWDZBQOSA-N	523.952	3.404	0	1	KGAF	
C/C=C(/C)C(=O)OC[C@@]1(C)[C@@H]2C[C@@H](C)[C@@]34C=C(C)[C@H](OC(=O)/C(C)=C\C)[C@@]3(O)[C@H](O)C(COC(C)=O)=C[C@H](C4=O)[C@@H]21	1857772609	NNUPVFIXTQOMDD-YKTLAGEFSA-N	570.679	3.393	0	1	KGAF	
COC(=O)C(C(=O)OC)[C@@H]1C(C)(C)[C@H](O)[C@H]2C(=O)[C@@]1(C)[C@@H]1CC[C@@]3(C)C(=C21)CC(=O)O[C@H]3c1ccoc1	2356463893	QLAWTTLLJHMDFW-DSUWKOTOSA-N	514.571	3.165	0	1	KGAF	
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)c1cccnc1CC[C@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O	2356690347	UASPCJAJXBQHDM-NYYDGGKASA-N	987.961	3.136	0	1	KGAF	
CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCOC	2356761728	XJNSFUVATOOXPC-NIIFMQKASA-N	555.672	3.452	0	1	KGAF	
CNC[C@H](CN)C[C@H](c1cnc[nH]1)[C@@H]1NC(=O)C[C@@H]1C[C@@H]1[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@](C)(CO)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@](C)(CO)C[C@@H]6CCC[C@@H](C[C@]65C(=O)O)[C@]43C)[C@]12C	2356768728	ULNOBPKLFPOLLC-PWDOZYEHSA-N	954.260	3.061	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C	2356804777	ZKZOWKZRKLXMAA-HTRMHDHBSA-N	895.241	3.285	0	1	KGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1c(C)noc1C)O2	64653761	PZWZDFFWBYHACP-JIQFQSSQSA-N	604.686	3.081	0	3	KGAF	
CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1	72142806	MANGTLLTMYARQL-SSEXGKCCSA-N	610.781	3.363	0	3	KGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1	787285	AWPTWHGTNHIRCN-XYHYBEPMSA-N	543.064	3.347	0	1	KGAF	
COC(=O)[C@@H](Cc1cccc(O)c1)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	5957515	UYAHRKPRJYGHTE-JWQCQUIFSA-N	534.565	3.021	0	1	KGAF	
CNC(=O)c1cnc2c(c(C)nn2C)c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1	13764595	BOCOQKWHWGXVMJ-UHFFFAOYSA-N	519.572	3.202	0	1	KGAF	
CS(=O)(=O)c1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)CC1	14969532	FTPSVXUIIJXBJT-UHFFFAOYSA-N	521.565	3.152	0	1	KGAF	
CN1CCN(CCCNc2cc3nc(NCCCN4CCN(C)CC4)c(-c4ccccc4)cc3cn2)CC1	22933818	FYWYYGLUFUROPO-UHFFFAOYSA-N	516.738	3.396	0	1	KGAF	
N=C(N)N1CCC[C@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2CC2CCCCC2)C(=O)c2nccs2)C1	26503962	PHTPDNUYIUJPMG-PKTNWEFCSA-N	649.862	3.449	0	1	KGAF	
COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CNCCN3)=NN[C@@H]2CCc2ccccc2)c(OC)c1	28870868	JUWUBTRCLVHZON-FUWNPBJGSA-N	595.748	3.152	0	1	KGAF	
CC(C)C[C@@H](C)n1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O	29047000	BOQPAOMLJGMGLC-CYBMUJFWSA-N	551.672	3.217	0	1	KGAF	
OC[C@@H]1O[C@H](n2cnc3c(NCc4cccc5ccccc45)nc(Sc4ccccc4)nc32)[C@@H](O)[C@@H]1O	29407684	OBIGJKQYTBWBCG-VBZBYZBJSA-N	515.595	3.354	0	1	KGAF	
CCC(O)(CC)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N	38456550	ZDOFYNXQSVARQS-QFIPXVFZSA-N	508.585	3.460	0	1	KGAF	
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(OCC3CCN(C)CC3)cc(-c3ccccc3)n2)CC1	49680184	VPHHVNRANJJJOV-SANMLTNESA-N	638.766	3.298	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C	49776218	JUXBXTDPLFNOCQ-YWOIOTBYSA-N	637.815	3.076	0	1	KGAF	
CC(C)(CNC(=O)[C@@](C)(O)C(F)(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64559211	GAKQXDXJHZRVJC-OAQYLSRUSA-N	501.502	3.237	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O	71295071	IEGIUOMUNYHCKN-GSLPQVRNSA-N	528.627	3.458	0	1	KGAF	
COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC[C@H](O)CO)c(OC)c4oc3=O)ccc2OC)c1	72172061	TXTOBBNJHWDUCD-LJQANCHMSA-N	521.522	3.470	0	1	KGAF	
COc1ccc(CCCC(=O)NCCCNc2nc(NC[C@H](C)O)c3cc(OC)c(OC)cc3n2)cc1	82118756	XJDFONFNNGRNDT-SFHVURJKSA-N	511.623	3.389	0	1	KGAF	
CC(=O)N(CC(=O)N(CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N(CC(=O)N(CC(=O)N(C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)Cc1ccccc1	95539739	MMBKKUMPIYXYCO-ZPGRZCPFSA-N	782.040	3.374	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(OCC(=O)O)c1	95609618	NESGNQWWRZOIPE-WIZSLEGPSA-N	836.000	3.166	0	1	KGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCc4ccccn4)O[C@@H](CO)[C@H]2O3)cc1	95901900	FWDZHOQSJMEDFJ-HFFYFMGZSA-N	518.570	3.435	0	1	KGAF	
O=C(CNc1nccc2ncc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1	101657578	SMYCACLLALUJTH-MIRVZWSXSA-N	506.554	3.148	0	1	KGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(-c2ccc(Cl)cc2)n1	104953233	UZVBWBOSIGLOPF-HSZRJFAPSA-N	543.089	3.270	0	1	KGAF	
CCOC(=O)CN1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc(OC)c(OC)cc3n2)CC1	105139933	UDDVQMADECMSFG-UHFFFAOYSA-N	548.688	3.409	0	1	KGAF	
C[C@@H]1[C@@H]2CC[C@@H](C)CN2[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12	118936957	IDGKMGZVTKHZDA-LWYYGSRESA-N	559.788	3.479	0	1	KGAF	endogenous,in-man
CC[C@H](C)[C@H](NC(=O)[C@H](C[P@](=O)(O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O	150544859	HPZGANFHMGQHPX-RCYTZTELSA-N	913.071	3.413	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1C	150592627	DJUMEXJIAGEPER-UREKBZJASA-N	654.690	3.356	0	1	KGAF	
O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(O)[nH]c2=O)CC1	169719668	ZUCDUJUHDSRPGL-QFIPXVFZSA-N	542.518	3.001	0	1	KGAF	
O=C(CC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C[C@H]2CC[C@H](C1)N2CCO	195068231	FXFOLNQQHHEMOR-YQIMAOPZSA-N	536.138	3.500	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1[C@@H]2[CH][C@H](OC)[C@@H](OC)[C@@H](OC)[C@H]2[C@@H]2[C@H](OC)[C@H](OC)[C@@H](O)[CH][C@H]2[C@H](OC(=O)CCCCC)[C@H](C)[C@]1(C)O	255261040	QKIRHLFHUKQBGJ-PPVAKDOQSA-N	640.811	3.094	0	1	KGAF	
OC[C@@H]1O[C@H](Oc2cc(O)cc([C@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@@H]3c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@H]1O	257772035	ZJIBDVBTKQSZQZ-JUKNWYHBSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
Cc1c(NS(=O)(=O)c2ccc3nc(CSc4cccc[n+]4[O-])[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586968826	JQHZASRDAKEPPB-UHFFFAOYSA-N	522.612	3.087	0	1	KGAF	
CC(C)[C@]1(Cc2ccccc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587281401	GBUNUBKSTJMZKI-WQXFPOCQSA-N	657.510	3.296	0	1	KGAF	
Cn1cc([C@]2(c3ccc(Cl)cc3Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C=O	587286473	RKMWRGQJJUKUDA-HJSWHDQHSA-N	698.508	3.298	0	1	KGAF	
Cc1nn(Cc2ccccc2Cl)c(Cl)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289125	CGVQEOIXRSAFQV-XBAMPFPCSA-N	685.513	3.497	0	1	KGAF	
O=C1c2ccccc2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cccc(Cl)c21	587291275	OEFNYAUDCWOGON-QIMPWMGPSA-N	659.043	3.038	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(OCc4ccccc4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587307777	PLIGFOLGYRRBQD-XJSBJYOESA-N	628.630	3.216	0	1	KGAF	
C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](c2ccnc(C(N)=O)c2F)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)CC1CCCCC1	653909274	UJEPKJRQKACXMA-MCFUVVSASA-N	579.562	3.203	0	1	KGAF	
Cc1cccn2c(=O)c([C@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)c(N3CCN(Cc4ccccc4)CC3)nc12	962920792	MCBUUJOINHKWLV-AHWVRZQESA-N	527.600	3.153	0	1	KGAF	
O=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)Nc2ccc(-n3cccn3)cc2)C1	2356429614	BRBWHFSOOANHIM-MZMYBFAWSA-N	543.741	3.150	0	1	KGAF	
CC1(C)C[C@H](OC(=O)c2ccccc2)[C@]2(CO)[C@@H](C1)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@@H]5OC[C@H](O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O	2356477763	GRNFGBBADZIGAQ-ZXXHRYKSSA-N	873.090	3.235	0	1	KGAF	
CC(=O)OC(C)(C)[C@@H]1O[C@@]23O[C@H]1CC[C@@H]2[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@@H]3O	2356494848	UXFGCQAPZOJGMS-ARZANVMKSA-N	646.818	3.366	0	1	KGAF	
CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@@]3(O)C(=O)[C@@](C)(OC(C)=O)[C@H]1[C@H]1[C@@H](C[C@H]2OC(C)=O)C1(C)C	2356497534	QJMXHGRSTYIVBE-IAEOIDMNSA-N	656.725	3.209	0	1	KGAF	
COc1ccc2c(c1OC)O[C@@H]1c3c(Cn4cc5cc[nH]c5c4)cc(O[C@H]4O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC3(CCCC3)[C@@H]21	2356510103	NPHKBVJKTKABID-YQBSUQSTSA-N	720.728	3.162	0	1	KGAF	
COc1cc(OC)c2c(c1)=C(c1ccc3cc4c(c(O)c3c1O)C(=O)C[C@](C)(O)C4)[C@@H]1C[C@H](C)O[C@@H](C)[C@@H]1C=2O	2356572686	JPZXJOJPYHMRTB-NZLWWXCMSA-N	546.616	3.457	0	1	KGAF	
CCC[C@H](C)[C@@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35CC[C@@]12C	2356627999	DKIUPYQQKPBTAW-FPSFJNOKSA-N	522.723	3.136	0	1	KGAF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(COC(C)=O)[C@]3(OC(C)=O)[C@@H](O)C[C@@]21C)C(C)C	2356633250	RHVLTXUOZDWYNE-HAWIGLLNSA-N	592.770	3.057	0	1	KGAF	
CO[C@@H](C)[C@@](C)(OC)[C@@H](O)[C@H]1C[C@@H](OC)[C@@H](C)[C@]2(O1)O[C@](C)([C@@H]1CC[C@H]([C@@H]3CC[C@H]([C@@H]4O[C@](C)(O)[C@H](C)[C@H](O)[C@@H]4C)O3)O1)[C@H](OC)[C@H]2C	2356689985	HRLMVMVJBWJIGC-HZVZKMSOSA-N	688.896	3.199	0	1	KGAF	
COc1ccc(C(=O)Nc2nc3c(s2)C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]3CC(=O)NC2CC2)cc1	2356772950	MTNNJCRLYSVDIU-CYFHSJPUSA-N	513.660	3.488	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O	2356800147	PSONGBSQTWWKPY-IRQFDKMSSA-N	915.190	3.074	0	1	KGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2	756055	GBZICNBNOOJLES-IZLXSDGUSA-N	548.684	3.104	0	1	KGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC	4053241	GCXNLTMXIJVIOK-ZNLUXHQJSA-N	516.392	3.343	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cccc(N)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	5732568	JMRUILHDLBCBSY-LVEBQJTPSA-N	518.522	3.126	0	1	KGAF	
COC(=O)C[C@]1(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1	26379371	QNIDUDSVRHVHHV-MHZLTWQESA-N	534.594	3.106	0	1	KGAF	
O=C(N[C@H]1CCC[C@@H]1OC(=O)c1ccc(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	26578276	AOKOQPGMOAIBCE-UGKGYDQZSA-N	505.479	3.241	0	1	KGAF	
CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	27104720	OEJIVAWEKRZHJP-SKXFTCKDSA-N	675.830	3.033	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cnc5ccccc5c4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	27308965	JTPCJMRNDNXHJJ-UHFFFAOYSA-N	608.703	3.484	0	1	KGAF	
COc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](O)Cc2ccccc2)C(C)(C)C)cc1	27555642	YMXUTVFFISQPQW-LZDZUTQFSA-N	736.910	3.151	0	1	KGAF	
CC[C@@H](C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O	29047292	BSBHCJLHJHKTAI-CYBMUJFWSA-N	551.672	3.046	0	1	KGAF	
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N4CCc5ccccc54)cnc3OC(C)(C)[C@H]2O)cc1	29056457	MRHCDXIBLVGAJI-RPWUZVMVSA-N	507.612	3.398	0	1	KGAF	
C[C@@H](Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)N1CCN(c2ccccc2Cl)CC1	29058884	PISRJZTUJLQZAW-QGZVFWFLSA-N	522.005	3.002	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC(=O)NCc3ccncc3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	29409278	QNVRVGVVFLLGEE-DPCYWBTJSA-N	532.549	3.258	0	1	KGAF	
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C	40525911	CTXABLDXCRFKKK-JPYYHWIRSA-N	540.790	3.148	0	1	KGAF	
CCOc1cc(CCNC(=O)c2c(F)cccc2OCC(=O)N[C@H](CO)Cc2ccccc2)ccc1OC	49071471	UESIHPFOHHEWBT-QFIPXVFZSA-N	524.589	3.304	0	1	KGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(Br)c(OCCCOC)c1)C(C)C	70631613	FLYYEPGUPIYISO-COPCDDAFSA-N	544.531	3.346	0	1	KGAF	
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1	71294218	ZODQAVKTZZHBLD-ZKAIWDGKSA-N	509.691	3.086	0	1	KGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	82165712	XNMBIRMDKQWZBR-SXOMAYOGSA-N	536.673	3.104	0	1	KGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC	82218946	ATYXHAQWMGWJQQ-TUSQITKMSA-N	512.647	3.142	0	1	KGAF	
O=C(OCc1ccccc1)[C@H](Cc1ccccc1)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1	95576890	POINEIDSWWNBDH-QBMDOCKLSA-N	639.573	3.472	0	1	KGAF	
Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95732012	HHBQEZHNSWTNJC-YZIHRLCOSA-N	510.660	3.353	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)CC1CC1	95818985	BEJIDMDQQCKBCC-LJKQEARRSA-N	533.666	3.117	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1	95835234	CPPFQQQOTXHNMM-XFAGBWLFSA-N	550.591	3.252	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1	95836351	WJHODSHFSGDTTO-YYULODDRSA-N	526.609	3.487	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1	95853052	BAMNGKQCGRVHPF-OSWQYVSFSA-N	594.130	3.246	0	1	KGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1	95891983	QLGZFZUBHHPYSN-NWSQWKLXSA-N	515.632	3.093	0	1	KGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1	95891986	QLGZFZUBHHPYSN-RRPUWOKSSA-N	515.632	3.093	0	1	KGAF	
CC1(C)NC[C@@H](c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C1=O	96284523	QBRQTPINXSSUJO-MUAVYFROSA-N	531.563	3.239	0	1	KGAF	
O=C(O)C[C@@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=CC[C@H](O)CN3)c2)CC1)c1cnc2ccccc2c1	100057640	KLOOZQSECCCWDS-AZGAKELHSA-N	543.624	3.027	0	1	KGAF	
OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc4c(c3)[C@@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)c2)[C@@H](O)[C@@H](O)[C@@H]1O	100824477	FICNVOULKMUCLH-AFDIRDBDSA-N	616.619	3.124	0	1	KGAF	endogenous,in-man
CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1	104487187	JYTFMBHUOKQGLH-KKUQBAQOSA-N	564.683	3.071	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	165596085	AURMUEQORREHFB-WUFINQPMSA-N	662.850	3.221	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C(=O)[C@H](CCCN1CCN(c3ccccc3)CC1)C(=O)N2CCCN(C)C	169319143	WUCDOPSJVNHBEN-VWLOTQADSA-N	505.663	3.345	0	1	KGAF	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O	232405525	GPSKQWIOURHOEX-OVZQWKPISA-N	648.727	3.137	0	1	KGAF	
C=CC[C@@H]1C=C(C)C[C@H](C)C(=O)OCC(C)(C)C(=O)C(=O)N2CCCC[C@H]2C(=O)OCCCOC1=O	299808739	ZXZATFUPLVXTMJ-HBMCJLEFSA-N	505.608	3.161	0	1	KGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cccnc2Oc2ccccc2)C1	299879898	LKNORQBVYQYLSZ-HYZYYIOASA-N	528.609	3.411	0	1	KGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cc(F)ccc4C)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	299885477	VOLADRZSKYQAIU-RXVVDRJESA-N	536.608	3.184	0	1	KGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	586936311	KZKFSKVLHYKTKS-JTQLQIEISA-N	532.353	3.084	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Cl)cnc4[nH]3)cccc12	586937878	VHZYBWXKFCOLNJ-KRWDZBQOSA-N	515.043	3.113	0	1	KGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587176531	PCYWIBUXRCELSC-TXEJJXNPSA-N	544.584	3.173	0	1	KGAF	
Cc1cncc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12	587179002	BUEVMCYSBHYYNT-LLVKDONJSA-N	520.112	3.424	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](CCCc2cccc(C(F)(F)F)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587288120	FEOSPQZYPKKHSH-PDPOQYFFSA-N	632.584	3.306	0	1	KGAF	
Cc1ccc(S(=O)(=O)n2ccc([C@]3(c4ccsc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1	587318494	HTCMWXPYOGYDOS-QPBKTWBUSA-N	747.800	3.248	0	1	KGAF	
CN1C(=O)C[C@@H]2CN[C@@](CO)([C@]3(O)CC[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5C(=O)C[C@@]43C)c3cccc1c32	963021359	GPUYKUSMKNBTMP-NLDAUQKOSA-N	536.713	3.241	0	1	KGAF	
CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)N=c4cc[nH][nH]4)cc32)CC1	1857603419	GITMCOKERSELKJ-UHFFFAOYSA-N	551.698	3.006	0	1	KGAF	
O=S(=O)(Nc1ccc([C@]2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccc2c(c1)OCCO2	1857746430	CLBWNWMPPMNQLY-HSZRJFAPSA-N	515.638	3.333	0	1	KGAF	
Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)[nH]c(=N[C@@H](CO)c3ccccc3)c2c1	1857769823	UXTYMIFHCDXKFX-SANMLTNESA-N	515.662	3.153	0	1	KGAF	
C[C@@H]1N[C@H](C[C@H](O)[C@@H]2CCCCCC[C@](O)(CC(=O)O)CN[C@@]3(C)CCN[C@@H](Cc4cccc(c4)C2)C3)CC[C@H]1O	2356291497	WBQPKRFDEDBGJU-KJWLVWHNSA-N	573.819	3.301	0	1	KGAF	
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C[C@H]4CCC[C@@]35CC[C@H]3[C@](C)(C[C@@H](O)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@]3(C)CO)[C@@H]45)[C@H]2C1	2356365712	QUCDCJHHXUGGSI-HSBSNZORSA-N	662.861	3.003	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC=C2[C@H]4[C@@](C(=O)OC[C@H]5O[C@H](O)[C@@H](O)[C@H](O)[C@H]5O)(CC[C@H](C)[C@@]4(C)O)CC[C@]23C)C(C)(C)[C@H]1O	2356378895	CBXQOLAGWKNVAH-YEFYUNLTSA-N	692.887	3.005	0	1	KGAF	
C[C@@H]1CC[C@@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@H]2C	2356379826	JDRMNHOIHYWSFN-MIZSOHIWSA-N	577.803	3.191	0	1	KGAF	
C[C@@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@H]2C	2356379828	JDRMNHOIHYWSFN-QLIBPGSMSA-N	577.803	3.191	0	1	KGAF	
O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3Nc4ccccc4[C@@]3([C@]34C[C@@H]5C(=O)N[C@H](Cc6cccc(F)c6)C(=O)N5[C@@H]3Nc3ccccc34)C[C@H]12	2356525352	XPRGXKQMWIQGEU-MDMYPXSFSA-N	682.756	3.189	0	1	KGAF	
CC(=O)[C@H]1CC[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@@H](CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	2356593117	XGTSZCYGNZQCIQ-RPYADWGSSA-N	620.824	3.361	0	1	KGAF	
CC(C)C(=O)CC[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35C[C@@H](O)[C@@]12C	2356754044	AGMJUPUULBHOMX-HRGCPLARSA-N	636.867	3.194	0	1	KGAF	
COC(=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)C=C3C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356811696	BQBXFQABJZSBGW-HDKMEHQZSA-N	584.618	3.159	0	1	KGAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C(C)(C)C	27648002	ZCCKTWONJLKNEI-PUYIFOOESA-N	564.628	3.355	0	1	KGAF	
CC(=O)N[C@H](C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)c1ccccc1)[C@@H](C)O	27708056	CIZNXIPAQXGUOX-WFRYARAQSA-N	653.780	3.161	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1	28528621	YTYNYIZOPRJABA-YVYLOCOQSA-N	747.890	3.034	0	1	KGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCCCCCNC(=O)[C@@H]1Cc2ccccc2CN1	28530047	SIUMEPYYYNRSSX-DHWXLLNHSA-N	625.814	3.340	0	1	KGAF	in-vivo
O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3ccccc3Cl)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1	36088895	JIMINBGQNCMUIO-IRLDBZIGSA-N	545.042	3.369	0	1	KGAF	
COC(=O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12	36774676	UQUFRFSCUYVXBM-OUUVOGBVSA-N	655.796	3.263	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1	71317385	CFRXEDVVVVCCFS-FIPFOOKPSA-N	555.653	3.049	0	1	KGAF	
CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(F)c1F)CC3	82201540	QDEKELAINGCGCM-MRXNPFEDSA-N	527.572	3.010	0	1	KGAF	
CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C	82236066	XNEBFGGQFWHURI-SDUSCBPUSA-N	500.684	3.447	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CCN(CC(C)C)C(=O)CN(Cc2ccccc2)C1=O	95553753	PSCFMVIDBWGFLD-OZXSUGGESA-N	542.721	3.165	0	1	KGAF	
C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C	95610561	SRFUTTYRAGMHTI-NHTYUWJJSA-N	827.877	3.409	0	1	KGAF	
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95852301	SBBCZPBEKAUNBW-MVYHEMRASA-N	590.743	3.280	0	1	KGAF	
CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@@H]21	95892345	FVXBGMBMLZPPSG-NBHGPNQESA-N	559.538	3.076	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccccc4F)O[C@@H](CO)[C@H]2O3)c1	95901829	UQAGOAYYXRCKNS-MSUVVHHUSA-N	556.612	3.336	0	1	KGAF	
O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ncc2ccccc2c1O	96910463	ZPOAEHPRIWDCTN-STKWSZKVSA-N	513.594	3.009	0	1	KGAF	
COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c1	104480849	OUFRZPNINNETRA-NSOVKSMOSA-N	575.662	3.475	0	1	KGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	104542867	YSWORSGLIAKKMX-DNQXCXABSA-N	541.645	3.075	0	1	KGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CN(C)C(=O)c1ccccc1	104619679	CYDFCAIIDJESEJ-SXOMAYOGSA-N	539.673	3.277	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3nccc4ccccc34)nc(N[C@H]3CCCCNC3=O)c2cc1OC	105110809	KSPMLQHKQYMVGR-QFIPXVFZSA-N	557.655	3.484	0	1	KGAF	
CN(C)CC(=O)Nc1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl	141935068	CQPSXCWKTFVIMO-UHFFFAOYSA-N	520.381	3.360	0	1	KGAF	
CC[C@H](C)[C@@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC1N=CC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	150349285	ZZWUQYGFPYGYRB-OQIPGWKFSA-N	798.933	3.248	0	1	KGAF	
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)N3CCc4cccc(F)c4C3)CN2C1=O	150602831	UHDVBMGRYZTUFE-MSNYVICMSA-N	745.871	3.187	0	1	KGAF	
COC(=O)[C@H]1C(C)=NC(=O)N(CC(=O)NCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc(F)c(F)c1	169716221	VSNJJGGZANSWQT-UIOOFZCWSA-N	584.620	3.015	0	1	KGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@H](C)CC	299874240	BBCNIXABYBLYOW-WIOYSNFSSA-N	546.709	3.300	0	1	KGAF	
C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@@H](O)c1ccccc1	299877027	GPUQMMIACRMZMK-LZLJGXJWSA-N	529.637	3.183	0	1	KGAF	
CC(=O)OCON[N+](=O)N1CCC[C@H]1COC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1	377815895	SFWMVCLGTSEQEB-QFIPXVFZSA-N	640.617	3.162	0	1	KGAF	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)OCC(=O)N5)cn3C2CC2)CC1	587173033	RCOSOZRCZVKHNJ-UHFFFAOYSA-N	502.550	3.492	0	1	KGAF	
NS(=O)(=O)c1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1	587178891	NTYUANXNBCISOJ-UHFFFAOYSA-N	525.109	3.087	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Cl)cc(Br)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587283791	WAVPNRNKGAQXIF-ABPSVTMWSA-N	635.847	3.053	0	1	KGAF	
CC[C@]1(c2ccc(OC(F)(F)F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587289736	RKMMZIDYORORQV-VYXARDAWSA-N	634.556	3.100	0	1	KGAF	
Cc1ccc(C[C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587310118	FRBUNTDWELGUCP-CBECFOCPSA-N	626.658	3.343	0	1	KGAF	
CCOC(=O)[C@@H]1[C@H](c2cc3ccccc3[nH]2)N[C@H](c2cc3ccccc3[nH]2)[C@H](C(=O)OCC)S1(=O)=O	653795624	GSYGVWVLIVFISX-WAPCQROESA-N	509.584	3.313	0	1	KGAF	
COCCCN1CCc2ccc(OC)cc2[C@@]12CC(=O)N(c1cccc(C(F)(F)F)c1)N=C2C(N)=O	961318166	FSGJKBUAJNYWFO-XMMPIXPASA-N	504.509	3.082	0	1	KGAF	
Cc1cccn2c(=O)c([C@@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)c(N3CCCC3)nc12	963152151	UMKMAORQKBMYEH-SJLPKXTDSA-N	511.604	3.395	0	1	KGAF	
CN[C@H](C)C(=O)Nc1cc(-c2nc(C)nc3c(C)nn(C)c23)cc(NC(=O)c2ncc(Cl)cc2F)n1	1772598039	NSFLHGPXAPXKSS-LLVKDONJSA-N	511.949	3.028	0	1	KGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)C[C@H]1c1ccc(Cl)s1	1772650008	JSJMLRWZDZXJHN-ZDUSSCGKSA-N	508.975	3.425	0	1	KGAF	
O=C(NCc1ccccn1)c1cn(CCCCc2nnc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)nn1	1857559072	GAJMNOAQYDJVPO-UHFFFAOYSA-N	560.562	3.306	0	1	KGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCOCCOCCOCCNc6cccc7c6C(=O)N([C@H]6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O	1857592423	GZJGPSZLUFRTMQ-LHEWISCISA-N	960.066	3.033	0	1	KGAF	
CC(=C[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N1C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H]1C	2356307411	WUDOHQDGKDLFRQ-KLEIYGSUSA-N	550.096	3.057	0	1	KGAF	
COc1c2ccc3c1O[C@@H]1c4c(Cn5cc6cc[nH]c6c5)cc(O[C@H]5O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc4O[C@H](Cc4ccc(cc4)CCO2)[C@@H]31	2356364141	UILZJWAVKOXJAL-WATBYHGGSA-N	768.772	3.387	0	1	KGAF	
COc1cc(C2(CO)CCCC2)c2c(c1OC)O[C@H]1c3c(cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3-c3ccccc3)OC[C@H]21	2356380523	IZQJINNLBRLCIJ-FLKLATGCSA-N	650.677	3.056	0	1	KGAF	
Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@H](C)O[C@@H]2C=C1NC(=O)[C@H](C[C@@]2(O)c3ccccc3N3C(=O)C4(CC4)N[C@@H]32)n2c1nc1ccccc1c2=O	2356629498	HPHYQZNMDQIWSH-ZQHCCUDGSA-N	705.724	3.176	0	1	KGAF	
CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O[C@H]5[C@@H](CO[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)O[C@H](O)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C)C(C)C	2356689519	LWNLIMWYZJSLNC-CKBGJMDQSA-N	855.116	3.164	0	1	KGAF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@H](O)CNC=O)cc1Br)[C@H]2O	2356732308	ACLQABYEWNXQAA-CNDZOEFASA-N	777.055	3.229	0	1	KGAF	
CC(C)C(=O)CC[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35C[C@@H](O)[C@@]12C	2356754046	AGMJUPUULBHOMX-SJQMKPOZSA-N	636.867	3.194	0	1	KGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)N(C)CCCN(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	28521272	LLZSSAONGJRPMB-DLTDCEFJSA-N	542.585	3.134	0	1	KGAF	
CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccco1	28714433	ZIJTXZAMPUCYSG-FLNYCKEOSA-N	574.579	3.216	0	1	KGAF	
NCCOCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1	28825171	JIIINXQERGVSIC-VWLOTQADSA-N	580.751	3.170	0	1	KGAF	
C[C@@H]1C(=O)N(c2nccs2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]12	29414991	SLJHTSYXYRQUPC-WLZNGNGHSA-N	553.710	3.168	0	1	KGAF	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ccccc5OC)CC4)ccc3OCC)nc12	44405668	FVIYAPYVMNFXKW-UHFFFAOYSA-N	566.684	3.194	0	1	KGAF	
CC(=O)Nc1ccc(C[C@H](NC(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2ccc(OC(C)=O)cc2)OC(C)=O)cc1	44430853	ZVYWHSJHZYCKOG-URLMMPGGSA-N	559.619	3.468	0	1	KGAF	
C[C@H]1CCCCN1C[C@@H](O)Cn1nc(-c2ccc(C(F)(F)F)c(SCC(=O)N3CCOCC3)c2)c2c1CCN(S(C)(=O)=O)C2	49802175	HCWXJCDBLQPFAD-RBBKRZOGSA-N	659.797	3.073	0	1	KGAF	
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCN(O)CC3)c2)n1	71318158	CNOHNKNCBNUFBT-UHFFFAOYSA-N	505.623	3.137	0	1	KGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	82197703	INDMAFNVDWEOFL-XFPHCTNBSA-N	533.669	3.454	0	1	KGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1	82198747	QABCTGUAJDKWJO-UNMCSNQZSA-N	530.618	3.446	0	1	KGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	82199666	VBDVIPDNZBHMHG-VJGNERBWSA-N	521.658	3.331	0	1	KGAF	
COc1ccc(OCCOC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc3ncsc3c2)cc1OC	95602808	WMMCUKFDSUJWAI-LJQANCHMSA-N	506.602	3.479	0	1	KGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)O3)cc1	95712164	FSMSFAKZRWTXCQ-DYLHXGEVSA-N	518.614	3.073	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O	95859432	PQISFPUWRZWONM-PBDKAQRYSA-N	587.720	3.028	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCCN3CCCCC3)CC[C@H]21	95891753	IAFVJPYOGKOLFQ-BGWNEDDSSA-N	540.686	3.373	0	1	KGAF	
COCCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1	96270964	TZDQUJKVEDFIHZ-ZDUSSCGKSA-N	507.506	3.446	0	1	KGAF	
CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3ccc(F)c(F)c3)N(C(=O)c3coc4ccccc34)C2)n(C)n1	103238608	OYJJIHOUYJEDCG-KOSHJBKYSA-N	535.551	3.336	0	1	KGAF	
COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1	104290687	CLFPCHNYWGZFFL-UKILVPOCSA-N	501.027	3.203	0	1	KGAF	
COC[C@@H](Oc1cc(C[C@@H]2C[S@](=O)C[C@H](NCc3cc(C(C)(C)C)ccn3)[C@H]2O)cc(F)c1N)C(F)(F)F	138339951	PMIMNVFAGLMWQP-NNWAQCLVSA-N	561.642	3.497	0	1	KGAF	
CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)c1ccccc1	150528932	VAQVHYUGAUVNMW-AGNXTVHFSA-N	750.938	3.146	0	1	KGAF	
Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OC[C@H]3NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1	169697144	WPZQFRGWZRSMKV-OAHLLOKOSA-N	524.862	3.097	0	1	KGAF	
CC1(C)NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O	207668577	QHCLGONIMQXKQY-KVOGHMLTSA-N	553.103	3.387	0	1	KGAF	
O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1ccc2ccccc2c1Br	211944656	KNDHLRVWIIUWJW-UHFFFAOYSA-N	522.447	3.151	0	1	KGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(F)(F)c4ccccc4)cc32)[C@@H](CN2CCCC2=O)CN1	219017613	HWWPTUIPLTUDQJ-DENIHFKCSA-N	511.617	3.131	0	1	KGAF	
CCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cc(F)cc3c2cnn3-c2ccccc2C#N)C1=O	220134311	NSAFEIQIDVWJTB-MBSDFSHPSA-N	526.572	3.445	0	1	KGAF	
C/C=C(\C)C(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@H]3[C@H](OC(=O)[C@H](C)CC)[C@H](O)[C@H]4C(C)(C)[C@@H]1C[C@]234	255271138	UCYIORGKGNGOAR-KXRCGAHLSA-N	548.629	3.210	0	1	KGAF	
CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1OC(C)=O	299818482	XOPYFXBZMVTEJF-SUZMBVQTSA-N	656.773	3.244	0	1	KGAF	
CC[C@@H](C)C(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@]23OC(C)(C)[C@H]1[C@H]3OC(C)=O	299831039	NGPBJNRCCJBPGZ-QADCXWOMSA-N	632.703	3.161	0	1	KGAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C	299848400	ORJUFFWHQSMCPV-BBZPBCHYSA-N	792.028	3.006	0	1	KGAF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)CC2)CC1	586956188	YWUPHFUZEVOMSW-UHFFFAOYSA-N	523.965	3.428	0	1	KGAF	
CC(C)(C)[C@]1(c2ccc(Cl)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587284536	HDXMLZKECSMOTK-WSWROVAQSA-N	613.059	3.491	0	1	KGAF	
Cc1ccccc1-c1nc2ccccn2c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587300550	AWIKMPNRTJEWRH-BMNFKJGUSA-N	652.656	3.260	0	1	KGAF	
COc1ccc([C@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)cc1	587314308	GHZYQHQPJFKDFW-DHOKOLDPSA-N	784.767	3.423	0	1	KGAF	
Cc1cc(O[C@@H](C)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(C)c(C)c(=O)oc2c1	587315353	MOTODQJZAORORH-AJEFHQDTSA-N	690.698	3.154	0	1	KGAF	
CCCc1c(O)ccc2c1O[C@@](C)(C[C@@H]1[C@@H](O)[C@H]3O[C@@H]4C=C(C)[C@@H](O)C[C@]4(COC(C)=O)[C@]1(C)[C@@]31CO1)CC2=O	587493246	UFDPZXNXPKGSOG-XEBWKIFFSA-N	556.652	3.253	0	1	KGAF	
C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O	653716352	NPUZJIOVBIDKGO-PDDLMNHVSA-N	516.617	3.361	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12C=C(C)CC(C)(C)[C@@H]2C(C)=O	961790319	UWYRDFNOYSUDSY-KCKIENPLSA-N	531.653	3.155	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CCCC[C@@H]2[C@@H]1CCCCCN1	962041910	GWZTYGGRLMEFKM-HYXNBOCESA-N	546.712	3.296	0	1	KGAF	
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(NC(=O)CCCC(=O)NCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)cc3)c3ccccc23)cc1	1857597766	SUBCRQHVMPHGLA-WOGPBLNHSA-N	982.129	3.475	0	1	KGAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H](OC(=O)C=Cc4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@@H]3O	2356337172	RKQBXPZSTLHXPR-BPBAJVLTSA-N	636.694	3.400	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@@H]4[C@H](O)C[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](O)[C@]6(C)[C@H](C(C)=O)CC[C@@]76O)C5)O[C@@H]4C)C[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@H]1O	2356443750	XHNBLWKMNRQEDK-KPXACJKESA-N	927.135	3.202	0	1	KGAF	
CC(=O)N[C@@H]1CC(=O)OC[C@H](O)c2ccc3c(c2Cl)C2=CC=C[C@]2(O[C@@H]2OC(C)(C)[C@H](N(C)C)[C@H](O)[C@H]2O)[C@H]3Oc2c(O)cc1cc2Cl	2356550828	UOSXSYLUJCWXEX-KFJCMTJKSA-N	705.588	3.486	0	1	KGAF	
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	2356702498	GGYYZXCSHFEPAN-QRTXSKAQSA-N	518.674	3.224	0	1	KGAF	
CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCCc1nc(-c3cccnc3)no1)[C@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O	2356767100	PDYWHTKVFDZZRW-OSJNYJEDSA-N	579.661	3.165	0	1	KGAF	
CCCC=CC=CC=C[C@@H]1OC(=O)C[C@H]2O[C@@H](CC(=O)[C@@]3(O)O[C@@H](C[C@@H]3C)C1(C)C)C[C@H](O[C@@H]1OC[C@H](OC)[C@H](O[C@@H]3OC[C@H](OC)[C@H](O)[C@H]3O)[C@H]1OC)C2(C)C	2356800100	PREVICKMOYICEF-XGLAKESKSA-N	810.975	3.303	0	1	KGAF	
CCOC(=O)C1=CC(=C2CCC(=O)[C@@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1	2356816761	DESRGZXPAFIFBH-NGOKVRLYSA-N	543.616	3.313	0	1	KGAF	
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCCc4ccccc4)O[C@H](CO)[C@@H]2O3)c1	95567538	AJAMEWYBAUQISK-FLMHHTSDSA-N	552.649	3.239	0	3	KGAF	
Cc1ccccc1CS(=O)(=O)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2ccccc2o1	3993805	DVDJVJDIRPQLQD-NSOVKSMOSA-N	632.739	3.462	0	1	KGAF	
CN(C)CCNC(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4236990	NRADUZCEAWOTPI-ORRJGVMRSA-N	508.729	3.001	0	1	KGAF	biogenic
CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	27100636	NBTQOOJUNCNMQJ-PPJSLLJVSA-N	612.815	3.472	0	1	KGAF	
CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(N)=O	28460857	KHDJJHQOPWRTEH-FCWUMZRPSA-N	616.759	3.265	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@H](OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@]12C	49733908	MUIFMBJTPUOVSS-XIXZLUOXSA-N	629.744	3.017	0	1	KGAF	
NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(F)nc4)ccc3n2)cc1	84596548	RGLQSEIBYVVVJY-UHFFFAOYSA-N	507.473	3.460	0	1	KGAF	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CCN(CC(C)C)C(=O)CN(Cc2ccc(C)cc2)C1=O	95553776	MCQASILGBKACGL-IGKIAQTJSA-N	556.748	3.473	0	1	KGAF	
COC(=O)[C@H](CSCc1ccccc1)NC(=O)/C(=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O	95562357	NDECDSGKYCXZPI-JWRUUXOFSA-N	529.567	3.032	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95832735	VFBXZESSZXKRAU-QLVXXPONSA-N	597.709	3.477	0	1	KGAF	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)O3)cc1	95835170	IUQZJOHZICLGIR-KUFVDZEESA-N	655.836	3.183	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)CC1CC1	95848733	OXMRNLOAPCUKTE-MPCDZSKCSA-N	501.649	3.049	0	1	KGAF	
CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1	95899059	FWFBMTYWKZBKQZ-JKSBSHDWSA-N	501.020	3.274	0	1	KGAF	
COc1ccc(-c2nnc(SCCCN3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)cc1	103237382	LVLVGWYLNUZCOY-MHZLTWQESA-N	571.654	3.303	0	1	KGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1	104621216	VYJYNJMUPFWQAB-KAYWLYCHSA-N	591.661	3.441	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1	104944000	YETRJCZCRUJHSE-SANMLTNESA-N	549.697	3.356	0	1	KGAF	
CSCC[C@@H](N)C(=O)N1[C@H]2CC[C@H]1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2	118588705	OPVSAEYAWVWOLS-KMDXXIMOSA-N	619.796	3.283	0	1	KGAF	
CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(S(C)(=O)=O)cc3)CC4)c(Cl)cn2)CC1	136339516	JBBGRTTXQVUQIP-UHFFFAOYSA-N	620.135	3.193	0	1	KGAF	
O=C(Nc1cccc(Cl)c1)[C@H]1[C@@H]2C(=O)N(CCN3CCCCC3)[C@H](C(=O)NC3CCCCC3)[C@]23C=C[C@H]1O3	169298729	HQJFJOMIRKJSCU-LPSUVQJGSA-N	541.092	3.364	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1	169319994	VBCBWPNKBRXXRD-AUIVBLPUSA-N	760.937	3.211	0	1	KGAF	
C/C=C/C(=O)N[C@@H](c1cccs1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cc(OC)ccc3OC)[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	169361368	DRRDXBQOCLERLQ-AHZROOQXSA-N	883.966	3.077	0	1	KGAF	
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3CO)nc2N1C1CCCC1	169697528	ACEQFPWRCAXRLR-HSZRJFAPSA-N	521.666	3.041	0	1	KGAF	
COC(=O)CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1	169706925	GKYNYPYSGJOBRE-UHFFFAOYSA-N	501.595	3.360	0	1	KGAF	
CCOC(=O)C1=C(CN2CCO[C@H](C)[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br	211057424	JCYVCUQLJYFUFA-HQOQDVMHSA-N	567.437	3.127	0	1	KGAF	
CC(C)C[C@H](N[C@H](CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	253691511	FYUUFFFGPVCJOK-BHSUFKTOSA-N	660.768	3.300	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCN(C(=O)OCC4c5ccccc5-c5ccccc54)C2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587299470	GPLHGKMTCDZYNV-GARGTIEXSA-N	723.731	3.290	0	1	KGAF	
Cc1c(C)c(C)c([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)c1C	587310845	MHSRTYRXHDVLIN-YHBOIUAFSA-N	606.668	3.353	0	1	KGAF	
C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O	653716353	NPUZJIOVBIDKGO-VIZCGCQYSA-N	516.617	3.361	0	1	KGAF	
COc1cc([C@@H]2c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)ccc1OCC(=O)N[C@H](C)c1ccco1	961947156	BYHZFZROKGKTPE-AQQXWZQPSA-N	654.720	3.325	0	1	KGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2ccc(I)o2)N1	963683578	BNBVGTPCNPOJCV-BBTUJRGHSA-N	532.334	3.006	0	1	KGAF	
C[C@H]([C@H]1C[C@@H](O)C(C)(C)O1)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35CC[C@@]12C	2356426192	ZCLRRHPKFWIDME-QYKHAJDESA-N	636.867	3.146	0	1	KGAF	
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@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3[C@H](O)C[C@]12C	2356467489	SVONIFWOMWTUKZ-AENGLRSHSA-N	638.883	3.296	0	1	KGAF	
CCC(=O)O[C@@H]1[C@]23O[C@@]4(C)O[C@@]2(CC[C@]2(C)[C@H](c5ccoc5)OC(=O)C[C@H]23)[C@]23COC(=O)C[C@@H]2[C@@]2(C)C[C@@]3(O4)[C@@]1(OC(C)=O)[C@H]2OC(C)=O	2356640257	UPPRIKHWSRZCRT-KLQCIIDZSA-N	684.691	3.193	0	1	KGAF	
COc1cc([C@H]2OC[C@H]3[C@@H](c4cc(OC)c(O[C@H]5O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)c(OC)c4)OC[C@@H]23)cc(OC)c1OC(C)=O	2356687044	BKLUEPLPMYEHOD-JROVZDRXSA-N	790.768	3.183	0	1	KGAF	
CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(CO[C@@H]2CCC[C@](O)(Cc4ccccc4)C2)C(C(=O)O)=C3C1	2356708567	UUVPTVUTLXEJKP-WCSJRQMCSA-N	636.834	3.040	0	1	KGAF	
CCCC[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@H](C)CC	2356712465	DBRQOXPBANMULX-SELDIDOQSA-N	548.633	3.480	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)OC	2356760700	FMCRXKIUGCXQQC-XUWYLJCMSA-N	583.682	3.367	0	1	KGAF	
COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@@H](C)CC[C@]2(CC(=O)O)CC2=C[C](N)NC=C2)c1O	2356820247	YWKOJTOTNXMOOJ-SODAKHQHSA-N	783.940	3.097	0	1	KGAF	
COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H]2C[C@@H](O)CCC[C@H](CCO)C2)OC(C)=O)c(C2=CCNC(N)=C2)cc1O	2356828785	IKVDJRHMVMDRCB-USOHRUNRSA-N	574.715	3.313	0	1	KGAF	
CO[C]1C(CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)=CNC(C)=C1N	2356840914	IPTQQPNAIBYFII-NRFANRHFSA-N	535.621	3.131	0	1	KGAF	
CN(CCOC(=O)c1cc2ccccc2o1)[C@@H]1CN(Cc2cn(Cc3ccccc3C(F)(F)F)nn2)S(=O)(=O)C1	96020481	JWWIOIIVUHEGKL-OAQYLSRUSA-N	577.585	3.394	0	3	KGAF	
CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1	3933986	GMQUVXSLXJHXLX-URLMMPGGSA-N	639.819	3.252	0	1	KGAF	
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O	6005081	RNVVFPQNNZBDMQ-SVBPBHIXSA-N	621.735	3.181	0	1	KGAF	
C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@@H](C)N1S(C)(=O)=O	13796160	JKGYPXKWAHMZKR-GASCZTMLSA-N	524.043	3.275	0	1	KGAF	
CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)NOCc2ccccc2)CCc2ccccc2)CC1	14140654	IILKBADPBOVSJH-CRYDKGKDSA-N	619.788	3.237	0	1	KGAF	
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)(C)C)C(=O)C(F)(F)C(F)(F)F	26494930	NPVAQLMYRQNOIS-FKBYEOEOSA-N	646.654	3.202	0	1	KGAF	
CCC(=C/[C@H](C)CCOC(=O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C	26672310	GOQVHTJYELJXDQ-OKCSDTSGSA-N	547.718	3.408	0	1	KGAF	
COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)[C@H](C)N)CC2)c(OC)c1	28705709	LJFIXBGRRGJNAO-SFTDATJTSA-N	617.682	3.480	0	1	KGAF	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)c3ccc[n+](C)c3)C(C)(C)S[C@H]12	29478596	MWTPRKCQHSLANS-ZFGGDYGUSA-O	620.491	3.300	0	1	KGAF	
Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@H]2Cc3cc(-c4ccccc4)ccc3N(Cc3cncn3C)C2)c1	44281085	NJYYUSFNCFXEEG-VWLOTQADSA-N	575.739	3.358	0	1	KGAF	
CC[C@H]1OC(=O)/C(C)=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O	49776301	NAFRLZBEICCREC-NKEQSMDASA-N	657.890	3.067	0	1	KGAF	
COc1cc(N2CCN(CC(=O)N(C)C)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	72177407	KUSDVYURZLMGDW-UHFFFAOYSA-N	521.025	3.407	0	1	KGAF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@@H](O)CN)cc1Br)[C@@H]2O	85561668	REZAYKBREJXSAG-ZRCAFCQKSA-N	749.045	3.442	0	1	KGAF	
CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1	95609736	HCQSWAXEJLAQFZ-CPDVWBMRSA-N	791.007	3.161	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	95856484	ZRYCJVWXCNEQKV-LLJLJFOGSA-N	500.640	3.229	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccncc1	95861823	VEHOFTGYFVZQOQ-UNVFRBQDSA-N	503.603	3.081	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O	95862284	IBLZDUIGNNNWTP-GOHWNWGWSA-N	553.656	3.102	0	1	KGAF	
CCNC(=O)Nc1ccc(-c2nc(N3[C@H]4CC[C@H]3COC4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	101286095	BQTUXBMTUNHMOS-SFTDATJTSA-N	534.621	3.406	0	1	KGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104358652	OEUIDFOPTQBLAE-BJKOFHAPSA-N	543.064	3.058	0	1	KGAF	
O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccc(O)cc1	104358686	ZULAIEOXVLUMEX-IDNYDCHQSA-N	567.086	3.225	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)ccc1OC	104607176	ZPBUIFZBRCUZDX-DMGDPNCRSA-N	514.619	3.036	0	1	KGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC[C@H](CN(C)C)C4)nc3n2)cc1CO	138666329	IQQFBYZQRFBXSX-VQTJNVASSA-N	506.651	3.196	0	1	KGAF	
CC(=O)c1ccc(-c2cn(C3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)nn2)cc1	169353844	APKVJMCUTRTODB-AREMUKBSSA-N	507.545	3.242	0	1	KGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2CC[C@H](F)C2)CC3)c1	199681094	UUNADMWTAYBZLA-UCGXPXSYSA-N	512.651	3.462	0	1	KGAF	
CC1(OC(=O)N2C[C@H]3COC[C@@H](C2)C3Oc2ncnc(Nc3ccc(-n4cncn4)cc3F)c2F)CC1	204472429	AFFLSSIXCBCWOQ-DBIVSCPCSA-N	513.505	3.094	0	1	KGAF	
O=C(NCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC(CO)(CO)CO	205201945	LTHUZQHBLGWNLQ-NDEPHWFRSA-N	666.672	3.222	0	1	KGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(C#Cc2ccc(OCCF)cc2)c1	207238757	VYEAVDMFFXTEBM-UHSQPCAPSA-N	578.685	3.480	0	1	KGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)c2ccc(C)cc2O[C@H]1C	208218080	GLMYCUJMYACUKQ-XWXLMPLOSA-N	519.598	3.350	0	1	KGAF	
Cc1csc(C[C@H](C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1	222805006	GUFJTLQVFGVMAQ-WGRPDLKCSA-N	710.983	3.471	0	1	KGAF	
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	255273509	VPUNMTHWNSJUOG-SYXMLUPHSA-N	534.690	3.110	0	1	KGAF	
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@H](CC(=O)O)C(=O)O	257516472	PUBXIIADYBXHSN-IRRKOHEKSA-O	800.916	3.471	0	1	KGAF	endogenous,in-man
CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	257618699	XCHARIIIZLLEBL-QOIMSVSYSA-N	664.833	3.093	0	1	KGAF	endogenous,in-man
COc1c(OCC2CC2)ncnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(=O)c3coc(NC(C)=O)n3)cc2)C1	261159810	QPMGFSYICDCJIF-HRAATJIYSA-N	536.589	3.369	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCc4c(Cl)cc(Cl)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283313	AYJLHEBNONFTMC-KMXQDNLBSA-N	617.434	3.044	0	1	KGAF	
Cc1cc(C)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1CN1CCC(C)CC1	587304023	WSAGUAUELJSWTF-FBYUKEOBSA-N	661.748	3.486	0	1	KGAF	
Cc1nc(-c2cc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cs2)cs1	587323224	YKRNKJCVQHTBMN-SYDOKRSASA-N	639.704	3.305	0	1	KGAF	
CC(=O)N1CCN([C@H]2C[C@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1	653740777	YXLQJZQRBVGUCM-ZJOUEHCJSA-N	508.598	3.245	0	1	KGAF	
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc([P@](C)(=O)OCC)c2)o1	1857583738	UDNOBGQQYHJWJT-CFVYTDDHSA-N	507.524	3.364	0	1	KGAF	
CC(C)OC(=O)C(C)(C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1	1911572451	NFCFHEGXJIEMJT-GCBVNDAMSA-N	624.809	3.061	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H]4CC5(CCCC5)C[C@@H]5COC[C@H](CCO)[C@@H]54)[C@H](O)[C@H]3O)c2c1O	2356353337	MKXOJXVIPMXGHO-GOQHHDNPSA-N	686.795	3.315	0	1	KGAF	
CC1(C)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@@](C)(CO)CC[C@@]5(CO)CC[C@]4(C(=O)O)[C@]3(C)CC[C@@H]12	2356393536	MMOWNTHMMVQHSI-UMUVZVSESA-N	650.850	3.003	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2NC1=O	2356648191	QXFNIDXRPPEGFB-UITFUAMFSA-N	654.853	3.073	0	1	KGAF	
CC(=O)O[C@@H]1[C@H](C)C[C@]2(O)C(=O)[C@@]3(C)OC[C@@]4([C@@H](OC(=O)c5ccccc5)[C@@H]12)[C@@H]3[C@H]1[C@@H](C[C@H]4OC(C)=O)C1(C)C	2356867518	WSLFSVKKVVFSHV-XNTORYIDSA-N	554.636	3.113	0	1	KGAF	
CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C(Cc4cccc5c4CCN[C@H]5N)=CN=C3C2)c1	2356871507	YBOXJEQIZVAHJT-ZNZRUVHSSA-N	574.722	3.416	0	1	KGAF	
C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	61948582	LTIGQXAZCWNCKZ-CZKRLBNLSA-N	510.606	3.410	0	3	KGAF	
CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1	787006	GNMZOQXSUJEYJR-VSGBNLITSA-N	528.653	3.318	0	1	KGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21	4337278	GGWPBHXXWOWBBQ-GOTSBHOMSA-N	565.733	3.494	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1[P@@](=O)(OC)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)NCC(C)C	25999933	CQUPDLMNSMWCST-LIUWQXTFSA-N	694.811	3.047	0	1	KGAF	
CCOC(=O)N[C@@H](N)c1ccc(C(=O)N(C)CC(=O)c2ccc(OCC(=O)OC(C)C)c(OCC(=O)OC(C)C)c2)cc1	26838842	QDSYWJOCPQOPJV-MUUNZHRXSA-N	601.653	3.006	0	1	KGAF	
COc1ccc(Cn2cncn2)c(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)c1	27206248	GTKXPAMBYZAQJP-LOYHVIPDSA-N	614.150	3.079	0	1	KGAF	
CN1CCN(CCSc2nccc(-c3ccc(-c4ccnc(SCCN5CCN(C)CC5)n4)s3)n2)CC1	27649506	FSCNSMIKGLOTIM-UHFFFAOYSA-N	556.831	3.341	0	1	KGAF	
CO[C@H]1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1	28817192	UEGFAJFCHWZVEB-DEOSSOPVSA-N	500.582	3.430	0	1	KGAF	
CN(C)Cc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1	29130775	KJUQWLSBEXCOOD-RXNMKEHESA-N	524.043	3.484	0	1	KGAF	
O=C(N[C@@H]1CSCCC[C@H]1OC(=O)c1ccc(C(=O)[C@@H]2C(O)=CC=C[C@H]2C(=O)O)c(O)c1)c1ccc(O)cc1	29335192	GMWGOKOUAIZYCL-DVJXIFHOSA-N	553.589	3.460	0	1	KGAF	
Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@@H]2C1	45350319	QEUFDDTZYXVZLP-ZRZAMGCNSA-N	523.628	3.313	0	1	KGAF	
CNS(=O)(=O)c1cc(C(N)=O)cc2nc(NCc3ccccc3Cl)n(C[C@H]3CCCCC[C@H]3O)c12	49032633	JZHYBWZNIXVTHQ-OXQOHEQNSA-N	520.055	3.250	0	1	KGAF	
CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1cc(Cl)ccc1C(=O)O	49677800	SRQYYCMRAFRVDO-RPWUZVMVSA-N	707.202	3.006	0	1	KGAF	
CC(C)C[C@@H]1CC(O)=C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1	53122826	BMFPGWCXAMBWSM-GOSISDBHSA-N	550.634	3.369	0	1	KGAF	
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCN(C)CC3)c2)n1	71316394	KRHCFMCQXRZKHH-UHFFFAOYSA-N	503.651	3.377	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)c(OCc2c[nH]cn2)c1)C(=O)O	72117036	FAUDEVXHILGZGX-RSDPBLMXSA-N	528.009	3.380	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1	82236228	DAGBCRFACBUDFC-RRPNLBNLSA-N	536.673	3.185	0	1	KGAF	
CCCC(=O)Oc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	84636027	WNVDDHUUZLVBGW-SVBPBHIXSA-N	572.662	3.051	0	1	KGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1	95599401	NCLXJUWBJLBIJP-JBXUNAHCSA-N	514.022	3.155	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2	95709401	OLXAFIGJOPTJGQ-ANSQWYIGSA-N	553.637	3.018	0	1	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95833599	ODDCKWVMRJKSCO-WIEQDCTASA-N	513.595	3.024	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1	95837675	RNRGMNIDXDVDTM-RLSLOFABSA-N	638.772	3.337	0	1	KGAF	
CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95852975	UGHRLCJQQBYBPV-BPUGDSSMSA-N	512.651	3.349	0	1	KGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1	95886681	NECOSCBZKAAWKZ-MFACLRLHSA-N	550.677	3.358	0	1	KGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1ccc(OCC(=O)N2CCC[C@H](C)C2)c(OC)c1	103205604	BQNZBCXXOWVVDN-LMKMVOKYSA-N	500.592	3.303	0	1	KGAF	
COc1cc2nc(N(C)CCN(C)C(=O)CCOc3ccc(F)cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	105112266	OKBBCCOGYMKUCH-JOCHJYFZSA-N	568.650	3.230	0	1	KGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3ccc(I)cc3)cs2)CC1	105225771	NPYDEJWKRYWAMH-HKUYNNGSSA-N	570.453	3.091	0	1	KGAF	
CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCCN6CCCC6=O)ccn5)n4)ccc3[nH]2)CC1	144211409	YDLLWPVJBCZEQE-UHFFFAOYSA-N	540.628	3.152	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O	145443750	OMVRKRVDDRUXPW-TYCDZCMWSA-N	500.684	3.183	0	1	KGAF	
CCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)O	150537666	DTHDBWXZNXEZIN-SKGSPYGFSA-N	880.056	3.208	0	1	KGAF	
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)(C)C	169721374	KRISBXWBBVUZGV-AKRDVRNISA-N	810.046	3.119	0	1	KGAF	
C[C@@H]1C([C@@H]2C(=O)[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O	169722451	KXBASBUQQNNLRI-HCVAFPHWSA-N	549.646	3.088	0	1	KGAF	
Cc1c([C@@H](O)CN2CCC[C@@]3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C3)C2)ccc2c1COC2=O	205489531	FKIKIZQDBICZRA-FEVNIDIWSA-N	520.626	3.199	0	1	KGAF	
O=C(c1ccc(NS(=O)(=O)c2cccc3c2OCCO3)cc1)N1CCC(O)(Cc2ccccc2)CC1	221280682	QOKCMTMJLPXUCG-UHFFFAOYSA-N	508.596	3.468	0	1	KGAF	
CC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)O[C@H](OC(C)=O)[C@]4([C@H](OC(=O)c5cccnc5)C[C@H]5[C@@H]([C@@H]34)C5(C)C)[C@H](OC(C)=O)[C@@H]12	255214719	HELDDHKCYSRHNP-GBEKXHNUSA-N	699.750	3.330	0	1	KGAF	
CC(=O)NC[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](NC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	299814529	LNDTXIMMLBSMGM-FGZXEIIBSA-N	530.577	3.028	0	1	KGAF	
COC(=O)c1cc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2cn1	587176563	AAINZCSTBFXXFB-TXEJJXNPSA-N	523.544	3.108	0	1	KGAF	
C[C@@]1(c2ccc(Cl)cc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282450	MTSURFDKZGSOOJ-OQTUKKHTSA-N	649.874	3.227	0	1	KGAF	
CC(C)(C)[C@H]1CCC[C@@]2(CC1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3	587313834	VYOAAPQFOHPIFC-DDXCZZBKSA-N	584.662	3.261	0	1	KGAF	
O=C(O)CCOCCOCCOCCOCCNC(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587569735	HCAPRJMDHAIDFW-GRKNLSHJSA-N	609.628	3.366	0	1	KGAF	
COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2cccc(Br)c2N)cc1	587937657	UTWRREQUXRYQLY-AWPDFEKKSA-N	757.495	3.240	0	1	KGAF	
O=C(N=c1cncc[nH]1)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1	1857645271	RHAAQOBAUCJGMD-HSZRJFAPSA-N	512.957	3.405	0	1	KGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](N)CC(C)C)C(=O)Nc1c(O)cccc1C(=O)O	2356325069	MLQHDGSFCHNUBX-IVDSKFSHSA-N	540.661	3.003	0	1	KGAF	
CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@@H](O)CC[C@@H]1CNC(=N)NCN2C[C@H]3C[C@@H](C2)CN(C3)CC12CCCC2	2356353117	IJPIZMCWYTXQRU-HOUZGCFJSA-N	668.924	3.434	0	1	KGAF	
Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)[C@@H]4CCOC[C@@H]4CCO)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1	2356566481	JCOLCDTYHLMPOT-CCVOEROSSA-N	696.790	3.368	0	1	KGAF	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)C(=O)[C@@]4(CC[C@@H]5C4=CC(=O)OC4)CC[C@]3(O)C2)O[C@@H](C)[C@H]1O	2356625939	GCVHUZMQRBSOJI-OYPFWURLSA-N	532.674	3.463	0	1	KGAF	
O=C(O)[C@H]1[C@H](CC2(c3ccccc3)CCCC2)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2N1C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1	2356776663	IRHNNVLGFBCHAC-TTZCMIAKSA-N	741.794	3.089	0	1	KGAF	
COCCCN1C(=O)[C@H](CC(=O)NC(c2ccccc2)c2ccccc2)CC(C(=O)N2CCOCC2)=C1C	61921923	UWMXZZWCLPRUIX-VWLOTQADSA-N	519.642	3.300	0	3	KGAF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95569475	BFDOTTDVHCNZQH-XCGNWRKASA-N	530.626	3.205	0	3	KGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(N)=O)ccc1O2	768158	MCZIQJQUJJPZGA-SANMLTNESA-N	546.668	3.454	0	1	KGAF	
CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2nnn[nH]2)n1Cc1ccc(C(=O)OC)cc1	13743390	SKNMDFCVYBECQT-STZFKDTASA-N	520.594	3.179	0	1	KGAF	
O=C(N[C@H]1CCC[C@H]1OC(=O)c1ccc(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	26578275	AOKOQPGMOAIBCE-SIKLNZKXSA-N	505.479	3.241	0	1	KGAF	
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@H]1C[C@H](O)CN1C(=O)OC(C)(C)C	26949325	RMHRIQDSVYDAED-HJIIPFHSSA-N	695.817	3.463	0	1	KGAF	
CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O	28386869	BOXKSUJUMGYENC-FMNCTDSISA-N	535.563	3.159	0	1	KGAF	
COc1cc(OC)cc([C@@H](CNc2nc(Nc3ccccc3)nc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ccccc2)c1	36272609	BPNMKPHMQGZYIM-WIAFNXSWSA-N	598.660	3.443	0	1	KGAF	
CN1CCN(c2ccc3nc(-c4c(N)c5cc(C(=O)NCc6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1	40429095	ZJQHYAYIOMPFGN-UHFFFAOYSA-N	507.598	3.335	0	1	KGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)c5cccc6cccc(c56)C4=O)CC3)cc21	42807739	HCUQJKFFKIJNKN-UHFFFAOYSA-N	528.540	3.388	0	1	KGAF	
CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CNC3=O)ncc1C(F)(F)F)S(C)(=O)=O	45498536	WZHYYHVLAMIXKN-UHFFFAOYSA-N	506.510	3.490	0	1	KGAF	
CCCN1CC[C@@H](NCc2ccc(SC)cc2)[C@@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1	58553489	QCBRPSGOJNPXNN-PKTZIBPZSA-N	537.652	3.498	0	1	KGAF	
Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(C(F)(F)F)cc4Cl)CCC(F)(F)CC3)CC2)nn1	72318739	MYHWPMSUZLVUEI-UHFFFAOYSA-N	584.999	3.172	0	1	KGAF	
CNC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21	82181953	LPUPWRZYQZHBPR-HSZRJFAPSA-N	500.640	3.195	0	1	KGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95716494	RGTYKWUUEJZRMQ-REHUZNOOSA-N	503.665	3.482	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95845783	HVTZBCWXWCGGCZ-NOMHHCBYSA-N	619.737	3.476	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1	95850396	LNOVPNDSNHOZQV-YHGPEZAFSA-N	619.737	3.096	0	1	KGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1	95859809	ZZJXJNRFUIXODW-ISJBWFOZSA-N	585.748	3.399	0	1	KGAF	
COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95892816	QTFAPORQFWHYLC-QKYXUNIQSA-N	508.980	3.085	0	1	KGAF	
O[C@](CN1CCN(CCCSc2nnc(-c3ccc(F)cc3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F	103237426	KTASEJRTBJZKPC-AREMUKBSSA-N	559.618	3.433	0	1	KGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1	104358723	CMVUXEGGRADZQH-AOYPEHQESA-N	557.091	3.304	0	1	KGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cc(Cl)ccc4OC)C3)nc(NCCCN3CCOCC3)c2cc1OC	105128889	BAHJSJVLHQFZGS-HXUWFJFHSA-N	585.105	3.452	0	1	KGAF	
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C	163271598	MLGIRVRCUGJSDP-DZVVIPAHSA-N	767.965	3.401	0	1	KGAF	
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	169293065	ZVTDLPBHTSMEJZ-DFXPRIHWSA-N	731.844	3.144	0	1	KGAF	in-man
CC[C@@H]1CCC[C@H](C2(OC(=O)N3C[C@H]4CC[C@H](C3)N4CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1	169362881	LXOFZYZTCPEGNV-YYTDSSBASA-N	526.099	3.472	0	1	KGAF	
COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCC1	169729341	CCRXOGOQFWDYFL-WSAABCGLSA-N	790.012	3.039	0	1	KGAF	
COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1N1CC[C@@H](OC(=O)[C@@H](N)C(C)C)C1	201941321	UCKXNQYXYRIIGV-NLFFAJNJSA-N	537.020	3.314	0	1	KGAF	
C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](OC(C)=O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@@]13[C@@H]2CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]31	255204765	CYIZQHWSHNNMLB-OIXDOQNGSA-N	642.698	3.397	0	1	KGAF	
C[C@@H]([C@H](O)[C@H](O)[C@H](O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@@]1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C	255271179	UDTMFFONQIWLJO-FYTIKPERSA-N	679.980	3.368	0	1	KGAF	
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]3OC([C@H](O)C(C)(C)O)=C[C@@H](C)[C@@H]3[C@@]12C	299824216	KTGOQQJJZLHPBH-OJRHPUNYSA-N	662.861	3.452	0	1	KGAF	
O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c2ccccc12)S(=O)(=O)c1ccccc1	473105515	SNLIUNXULFSSAY-UHFFFAOYSA-N	554.602	3.400	0	1	KGAF	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4nc(Cl)c[nH]c-4n3)c2)cc1	586953500	OMRIURRPRJRGSN-CMDGGOBGSA-N	570.031	3.256	0	1	KGAF	
CCCCCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OC	587308959	QMXGLMBKTCVCTE-CUOCVEGISA-N	638.666	3.215	0	1	KGAF	
COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)OC)[C@]1(CF)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587557390	RKNUTANOCAFXHM-QYNIOZJJSA-N	902.930	3.340	0	1	KGAF	
CCN(CC)c1ccc(-c2nn(C(=O)C3CCN(S(=O)(=O)CC)CC3)c(=O)c3ccccc23)c(O)c1	587667168	IBNXJQTWROAGPJ-UHFFFAOYSA-N	512.632	3.317	0	1	KGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12CCCN(Cc1ccccc1)CC2	961949120	JCOIVNQTHRFBHE-WSZLSEGOSA-N	554.691	3.260	0	1	KGAF	
CCOC(=O)[C@@H](C1CCCC1)[C@@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963669410	VAJFTBSPWPXBOU-VYUAFQCHSA-N	508.615	3.303	0	1	KGAF	
NS(=O)(=O)c1ccc(N2N=C(c3ccc(OCC4=NCCO4)cc3)C[C@@H]2c2ccc3c(c2)OCCO3)cc1	1772577831	YWORIYNYLCHQEE-XMMPIXPASA-N	534.594	3.268	0	1	KGAF	
CCO[P@]1(=O)NC(C2=C(O)[C@H](C3CC3)N(CCC(C)(C)C)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21	1772647542	RVLYWDACPXMLBE-WAUFSOIDSA-N	524.580	3.415	0	1	KGAF	
CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@H](CC2CC3(CCC3)C2)NC(=O)c2ccc3ccccc3c2)C1	1857591767	IAIRQJVXVUTWAB-DTXPUJKBSA-N	711.864	3.443	0	1	KGAF	
C[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O)S(=O)(=O)c1ccc(C(F)(F)F)cc1	1911570411	DPIADQRRIKEVRJ-VVMVZBAXSA-N	566.598	3.185	0	1	KGAF	
COC(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)CCCC1	1911583640	YTBBVCQPJXFQBH-VEIVPZTASA-N	609.720	3.233	0	1	KGAF	
CNCC[C@H](CC=Cc1ccccc1)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@H](O)[C@H]1O	2356290812	CAPYUBDQSPUWSR-WZMGWOQOSA-N	674.747	3.116	0	1	KGAF	
CC(C)=CCc1cc([C@@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356405710	BPXZDMDUBWPVLG-PVAHDIAXSA-N	570.635	3.350	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)CC[C@](C)(O)[C@@]13OC(C)(C)[C@@H](C[C@H]2OC(=O)C=Cc1ccccc1)[C@H]3OC(C)=O	2356567003	CQQZBDQIENVBPF-LPNSFNHVSA-N	558.624	3.137	0	1	KGAF	
COC(=O)C=C1C[C@H](C)[C@H](C)[C@@H](OC(=O)c2ccccc2)c2cc3c(c4c2[C@]1(C(=O)C(=O)OC)CO4)OCO3	2356632256	YCWBIIJFJQIHOP-LUJKNREYSA-N	536.533	3.461	0	1	KGAF	
Cc1c(NS(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NCc3ccco3)c2)c(=O)n(-c2ccccc2)n1C	6144241	IQHXEPTZLFGNRW-KRWDZBQOSA-N	573.027	3.393	0	3	KGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1cccc(F)c1	61922028	XKQPQQIDJYHFHG-CKJXQJPGSA-N	515.445	3.489	0	3	KGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccco3)C1=C[C@H](C1CCCC1)O[C@@H]2C	203461977	UGRYZPDDEXMVNW-OEFJALJLSA-N	567.683	3.120	0	3	KGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)NC[P@@](=O)(O)O[C@H](Cc1ccccc1)C(=O)O)OCc1ccccc1	205700267	VBPOAUBNKUOISK-BJKOFHAPSA-N	540.509	3.496	0	3	KGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	758311	NESHYXMXCWIZJU-ZEQKJWHPSA-N	552.672	3.242	0	1	KGAF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1	26176144	YFAVOKIBWJGPJK-UHFFFAOYSA-N	651.728	3.069	0	1	KGAF	
CCOC(=O)c1ccc(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	27865726	HRKMZDYGQKUYOP-HFBVRISDSA-N	688.733	3.485	0	1	KGAF	
O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(C(=O)c2ccccc2)CC1	29557675	CEGFSTUABMIRBD-UHFFFAOYSA-N	558.639	3.040	0	1	KGAF	
COc1cc(C(C)C)c(Oc2cnc(NC(=O)N3CCOCC3)nc2N)cc1I	35297952	XLLIAPFLGMLBHT-UHFFFAOYSA-N	513.336	3.452	0	1	KGAF	
CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCc2ccccc2)NCCOc2ccccc2CCCNC1=O	36160697	MGVYWABIRFULLL-FULLSBAXSA-N	536.717	3.145	0	1	KGAF	
CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c2ccccc2)C(C)(C)C)CSC1(C)C	49841202	PITLJSCJQDTWGC-APNLASKRSA-N	653.890	3.148	0	1	KGAF	
CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)C4CCOCC4)CC3)s2)cc1	49878729	VHHYCDSHISCLLA-HSZRJFAPSA-N	536.672	3.211	0	1	KGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(F)cc1)CC3	82201416	NZGNDKSBWOFYLK-MRXNPFEDSA-N	505.550	3.485	0	1	KGAF	
CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4c(F)cc(F)c5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1	95552514	JFGXHJQNIFKDJZ-UHFFFAOYSA-N	555.655	3.336	0	1	KGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O	95754669	RHIGXZRNAAHAOD-MVYHEMRASA-N	523.630	3.014	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95833570	RWCHNWIJGTXRBV-REHUZNOOSA-N	607.776	3.398	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1	95847362	WJHODSHFSGDTTO-QJMRKGMQSA-N	526.609	3.487	0	1	KGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1	95850784	ZRYCJVWXCNEQKV-GGUMNFRJSA-N	500.640	3.229	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95861934	GFWIMQWOPDKZKD-FHAGJXEFSA-N	607.776	3.398	0	1	KGAF	
COc1ccccc1N1CCN(CCCCn2ncc(N3CCN(C[C@H]4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1	96903427	XYROPSFBFQKSKE-VWLOTQADSA-N	609.171	3.470	0	1	KGAF	
CNC(=O)COc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2	101672305	YVCHUPRQZVUEKY-UHFFFAOYSA-N	553.543	3.356	0	1	KGAF	
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc(Br)ccc2F)CC1	104213934	BYUAFDSCQZPNLQ-ILBGXUMGSA-N	546.485	3.500	0	1	KGAF	
O=C(NCCCC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N[C@@H]1CCCCNC1=O)OCc1ccccc1	104963849	QUZKOMXVHFFXPO-RTWAWAEBSA-N	567.668	3.383	0	1	KGAF	
COc1cc2nc(N3CCN(CCNC(=O)C(N)=O)CC3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC	105127794	FJFDGYOLAQEALB-UHFFFAOYSA-N	597.720	3.005	0	1	KGAF	
CCNC(=O)[C@H](C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCCN(C)C)c(C)c12	118819549	YQTALMOCNCHGNY-HNNXBMFYSA-N	502.616	3.467	0	1	KGAF	
Cc1cn([C@H]2C[C@H](F)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc3ccccc3)N[C@@H](C)C(=O)OCc3ccccc3)O2)c(=O)[nH]c1=O	169343517	OVXBGBJWDYKKPN-XEJWYGKLSA-N	646.609	3.038	0	1	KGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3OCC3OCCO3)cc2)no1	169696419	BQPKHWXTNSWBQZ-DHIUTWEWSA-N	505.527	3.295	0	1	KGAF	
COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccs1	169729319	GRQGOTDUULJPEJ-CDOCNSCISA-N	804.020	3.283	0	1	KGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)N[C@@H](C)[C@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(OCc3ncccn3)cc12	210866428	LOJBCJLLPUCZPJ-FHCLIHGMSA-N	571.465	3.296	0	1	KGAF	
NS(=O)(=O)c1ccc(OCCCN2CCC([C@@](O)(c3cccc(F)c3)c3nccs3)CC2)cc1	211117971	NLPDQBANAXKJTJ-XMMPIXPASA-N	505.637	3.347	0	1	KGAF	
CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1	299879458	KSHDLRXDAQYLNZ-QFWMQHCXSA-N	575.131	3.010	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)cccc12	586938873	ZAVXCMSFHGKXBC-LBPRGKRZSA-N	541.943	3.091	0	1	KGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	586945614	JTAWCGAMLRGACM-CYBMUJFWSA-N	503.524	3.289	0	1	KGAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1	587048786	ALZNVVFFLOXCSE-CMDGGOBGSA-N	539.036	3.357	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4[nH]c5ccc(Cl)cc5c42)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283878	CVMRHJKTHGMOBE-IPRKBXQOSA-N	636.053	3.262	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CCOc2ccccc2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587293156	FPDMNBCDULUZQT-VBCOLLMZSA-N	660.647	3.400	0	1	KGAF	
COc1cc(-c2ccc(C=O)cc2)ccc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587304881	BRDOLTATANUBHD-BGQHGEOJSA-N	656.640	3.125	0	1	KGAF	
CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl	1772610780	WDLQIFRCPDIRFV-VMPREFPWSA-N	705.260	3.455	0	1	KGAF	
CN(C(=O)CCCc1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	1772620414	OHUYANWPIDTHBL-GLRSWSGFSA-N	518.654	3.297	0	1	KGAF	
C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C	1772621485	ORJUFFWHQSMCPV-OWNMISCFSA-N	792.028	3.006	0	1	KGAF	
CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@]3(OC2(C)C)[C@@](C)(O)C[C@@H](OC(C)=O)[C@H](O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1	2356337029	QJYGVFKXJUMXAN-KPSXBSHQSA-N	610.656	3.000	0	1	KGAF	
CO[C@H](C[C@H](C)[C@H](O)C=CC=CCNC(=O)C(C)(C)[C@H](O)C(C)=CC=CC=CCc1cnc(C)o1)[C@]1(O)[C@H](C)C(=O)N(C)[C@]12C(=O)O[C@@H]2C	2356411894	AIFNQWJNODEFQR-HHPHVHQASA-N	683.843	3.125	0	1	KGAF	
COC(=O)[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@]4(C)[C@H](c5ccoc5)CC(=O)[C@@H]4[C@]3(C)[C@H](O)C[C@@H]12	2356422446	CWTDSZFZZNGELD-FTHQVAFMSA-N	660.757	3.357	0	1	KGAF	
CCN[C@H](CCc1cc[nH]c(=N)c1)COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O	2356510037	LJTQIPYVUUCVQY-GFTLAFLXSA-N	641.762	3.055	0	1	KGAF	
CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H](OC(C)=O)[C@H]([C@H](C)CC[C@H](O)C(C)(C)O)[C@]3(C)CC[C@@]23C[C@]32CC[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(C)(C)[C@H]12	2356516882	NJIQQXHLXWPSBN-WZGLCCDLSA-N	738.956	3.242	0	1	KGAF	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356533566	KKQQPVXVNRLUKV-WVSUDHRTSA-N	564.760	3.228	0	1	KGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCN3CCCC3=O)c(=O)cc1[C@H](NC(C)=O)CC2	2356614957	PMKXOQVXLVOSJT-NOZRDPDXSA-N	626.776	3.135	0	1	KGAF	
CCC[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)OC(=O)[C@@H]1C	2356630956	LOMSNBSLWHBACM-FMWKKIILSA-N	607.818	3.450	0	1	KGAF	
CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)C(C)=O)C3)O[C@@H]2C)O[C@H](C)[C@@H]1O	2356640756	PKYCKHLMHMYUBV-DGKDFGGVSA-N	758.902	3.112	0	1	KGAF	
CO[C@@H]1C(=O)O[C@H](C)[C@H](C)C=C(C)C[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2c(Cl)[nH]c3ccccc23)C(=O)N[C@@H]1c1ccc(O[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2C(=O)O)c(Cl)c1	2356714690	HAVFZVFKBRZERX-LSEFQIJTSA-N	891.799	3.251	0	1	KGAF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COCC[C@@H]6[C@@H]5C)CO4)[C@H](O)[C@@H]3O)c2c1O	2356772705	GZIMMDUTHKDGCH-JVGPDMCPSA-N	694.774	3.420	0	1	KGAF	
CCCS(=O)(=O)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1	3985867	DXOIECNJJMTINR-UHFFFAOYSA-N	550.699	3.296	0	1	KGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1	4381800	QUXKAONCUPSQLZ-JBRSBNLGSA-N	505.640	3.323	0	1	KGAF	
CC[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@@H]2C(=O)NC(C)(C)C)CCS1(=O)=O	14942883	DQMCOXURPZMVFV-LOVIROQSSA-N	591.815	3.446	0	1	KGAF	
CN([C@@H](CNC(=O)C1=NO[C@H](CCCCNc2ccccn2)C1)C(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1	27313166	UKQQNICRUFWBLJ-BVAGGSTKSA-N	579.679	3.366	0	1	KGAF	
CN(C)C(=O)Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1	29056438	GXHITOPMFSLORI-UHFFFAOYSA-N	568.099	3.284	0	1	KGAF	
CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCS(=O)(=O)CC2)n3CC(F)(F)F)CC1	35261426	LBUFUUDCYSRUFS-UHFFFAOYSA-N	501.571	3.326	0	1	KGAF	
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(CCOC)CC3)cc(-c3ccccc3)n2)CC1	49709395	GXDLGDXARBRYGK-NDEPHWFRSA-N	653.777	3.282	0	1	KGAF	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(N3CCCCC3=O)cc2F)C1	58592656	PSGHCZSDUSXVOD-OALUTQOASA-N	537.013	3.081	0	1	KGAF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OC[C@H]1CCCN1C	82084371	ZIBYXBBIRYIMHZ-MJGOQNOKSA-N	511.069	3.026	0	1	KGAF	
CC(C)[C@H](NC(=O)CNC(=O)Nc1ccccc1F)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1)C(C)C	95549544	RYUSVQKRDNZXRV-RMFXYIPJSA-N	766.847	3.023	0	1	KGAF	
COc1ccc2c(c1)cc(CN1C(=O)[C@@]3(NC(=O)c4ccccc4N3)c3ccccc31)n2S(C)(=O)=O	95591446	AEULQILFPMTPGG-SANMLTNESA-N	502.552	3.013	0	1	KGAF	
Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)CCCN)C(=O)N[C@H](Cc1c(C)[nH]c2ccccc12)C(=O)N[C@H](Cc1c(C)[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O	95627871	DFXFDNPRHWLXON-HPVVNECPSA-N	831.035	3.376	0	1	KGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1cccs1	95819240	ZSEYPCRPEDKTKW-MTPWMDRRSA-N	697.902	3.399	0	1	KGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1	95850839	GFWIMQWOPDKZKD-WZOHSFFVSA-N	607.776	3.398	0	1	KGAF	
CC(C)C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1	96935227	XLUYKDBBKIMNQG-NDXORKPFSA-N	546.653	3.211	0	1	KGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@@H](C)CC	104341333	BBCNIXABYBLYOW-CHZKFRDHSA-N	546.709	3.300	0	1	KGAF	
COc1cc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc(OC)c1OC	104478709	YFXMPZCKMZZKLI-FTJBHMTQSA-N	575.662	3.287	0	1	KGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1	104548500	BQIRUEMGJBCSKD-RRPNLBNLSA-N	555.672	3.465	0	1	KGAF	
CCNc1nc(N2CCN(CCNC(=O)c3cc4cccc(OC)c4o3)CC2)nc2cc(OC)c(OC)cc12	105127087	ZXOKDVOTIPOHQD-UHFFFAOYSA-N	534.617	3.386	0	1	KGAF	
CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)c1ccccc1	162833555	OJPMNLJZJIAKSU-FNOQMQAJSA-N	975.242	3.132	0	1	KGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3O)c3ccccc3)C(C)=C1C2(C)C	169307178	AOZFJWNNNKWOSD-MZXODVADSA-N	869.917	3.441	0	1	KGAF	
CC#CCOc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCOC(N)=N2)c2cc(Cl)nc(F)c2O3)cn1	205171193	SVWPGEUMPZVNFG-DEOSSOPVSA-N	508.897	3.403	0	1	KGAF	
COc1ccc2c(c1)OCCCCC=CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O	253677950	OTLVIMXDRAAFAE-ZLBJCVPKSA-N	616.733	3.265	0	1	KGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O	253856352	YGRHVRGPDQTMER-RRJRARGRSA-N	803.088	3.071	0	1	KGAF	
CC(C)(c1ncc(-c2ccccn2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@@H]3C=CC=C[C@@H]32)[C@H](C(=O)NCC(F)(F)F)C1	253930921	ZMDPMEASHHHORY-SLHQFBTOSA-N	752.835	3.233	0	1	KGAF	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(CO)[C@@H](O)[C@H](O)[C@]3(CO)[C@H](O)C[C@]21C	255266937	SQLNCNLALRPMOM-FAEOWCEFSA-N	506.724	3.026	0	1	KGAF	
CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12	256114878	RVSNXISMZROFAY-VTYOEMTHSA-N	767.010	3.218	0	1	KGAF	endogenous,in-man
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@](O)(COc3cccc(F)c3)C2)CC1	261173027	UELPLEVILPPJKF-NYUJMHJJSA-N	531.654	3.328	0	1	KGAF	
COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@@H]1CCCC(=O)[C@H]13	299845466	HMSNLNAQKOGORB-GLOIUFBFSA-N	530.577	3.114	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	299885457	VNXRVSSLADSTRE-QWMXJGQVSA-N	553.700	3.445	0	1	KGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(C(F)(F)F)ncc4[nH]3)cccc12	586935597	LZGZWAAZXMEAOV-INIZCTEOSA-N	548.595	3.479	0	1	KGAF	
COC(=O)c1cc(-c2ccc([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)o2)ccc1Cl	587287223	WTMLAPUVCYUJQP-NZWDZGGHSA-N	681.046	3.337	0	1	KGAF	
COC(=O)c1cccc(-c2ccccc2[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587304996	CLQLTIOIVUZPKV-VWDUUNGPSA-N	670.667	3.265	0	1	KGAF	
C[C@@]1(c2ccc3c(c2)-c2ccccc2C3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587311943	XTZASZLOQSWUOS-CBECFOCPSA-N	624.642	3.383	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCC[C@@H]2Cc2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587312618	PQPFHYPCXLYTKW-SQFDBNOESA-N	604.652	3.068	0	1	KGAF	
CCOC(=O)C[C@H](C(=O)c1ccc(C)cc1)[C@]1(c2ccc(C)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963200620	FJKJXUABDTVQTK-YZONCWGNSA-N	554.647	3.480	0	1	KGAF	
Cc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)[C@H]4CCC(F)(F)C4)[C@@H](C)C3)c2C)cn1	1857558233	KSONTCNSIWBUPP-HKUYNNGSSA-N	511.577	3.462	0	1	KGAF	
CC=C(C)[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)OC(=O)C(C)=CC[C@H](O)[C@@H]1C	2356379861	JUJXAYASADIXIM-ZVMNRYCMSA-N	826.045	3.238	0	1	KGAF	
COC(=O)[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@@]5(C(=O)O)[C@H](O)C[C@@]34C)[C@@]2(C)CO)[C@@H](O)[C@H](O)[C@H]1O	2356405539	WHNZFHPZVSSPNC-RXTSIRFZSA-N	678.860	3.182	0	1	KGAF	
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	2356448124	PWDIAPLOLMCRTB-RPDBVFMDSA-N	534.572	3.415	0	1	KGAF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@]35C[C@@H](O)[C@]2(C)[C@@H]1[C@@]1(C)CC[C@@H](C(C)(C)O)O1	2356510083	NECJXTJQUCDULP-ZIKYFOKESA-N	664.877	3.471	0	1	KGAF	
CC(=O)C[C@@H]1[C@H]2[C@H](OC(C)=O)[C@]3(OC2(C)C)[C@@](COC(=O)C(C)C)([C@H]1OC(=O)c1ccoc1)[C@@H](OC(=O)c1cccnc1)[C@@H](OC(C)=O)C[C@@]3(C)O	2356630992	MMLRWEZYNXWLGH-WUPWSARNSA-N	727.760	3.402	0	1	KGAF	
CC=CC=C[C@@H]1O[C@](O)([C@H](C)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)[C@H](O)[C@H](O)C1(C)C	2356641142	FINYNECBRYBQJR-VXZIOGAMSA-N	659.817	3.132	0	1	KGAF	
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C	2356794731	ICNZKSPVMAZBDY-SYQQMUBMSA-N	771.042	3.258	0	1	KGAF	
CCC1=NCN=C1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@@H](C4(c5ccccc5O)CCCCC4)C=C[C@@]32C(=O)O)ccc1O	2356864968	WIFCSHNOLPGGBH-KLHQZTOFSA-N	839.895	3.163	0	1	KGAF	
C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1	786928	DWQQZQOIQZNRPS-JIPXPUAJSA-N	514.626	3.072	0	1	KGAF	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1	787335	ZNAKLLWJNPDROK-VSGBNLITSA-N	577.081	3.111	0	1	KGAF	
COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(Cl)ccc3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1	787432	VVGDMOYRYORDRH-IZLXSDGUSA-N	593.080	3.250	0	1	KGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	4417104	IWZLTGAVGFJPHM-PZYJALBSSA-N	525.646	3.012	0	1	KGAF	
COc1ccc2c(C)c(CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)c3ccccc3)c(=O)oc2c1C	15959634	FVMFAHOQBBJOKK-RPWUZVMVSA-N	508.571	3.434	0	1	KGAF	biogenic
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	26165881	OTJDEIZGUFRGLL-FQLPYIGMSA-N	537.620	3.059	0	1	KGAF	
CCCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)[C@H](SC(C)=O)C(C)C)CCCC1	26935182	OEQZEIQVQBKPKM-FCHUYYIVSA-N	506.665	3.496	0	1	KGAF	
CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(NC[C@@H]2C[C@H]2C)nc(N(C)S(C)(=O)=O)c1	28953567	NWXMMDTWUBTQIQ-PVSGBFIBSA-N	501.697	3.404	0	1	KGAF	
COc1cc([C@@H](O)[C@H](CO)Oc2ccc3[nH]cc(CCNC(=O)/C=C/c4ccc(O)cc4)c3c2)ccc1O	33831933	LMWMSKRQOYZVFO-SWBAOWADSA-N	518.566	3.433	0	1	KGAF	
CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N(C)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1	49745633	SJVKITYMAURJMH-LFGITCQGSA-N	722.994	3.079	0	1	KGAF	
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Cc1cc(C[C@H](N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)cc(C)c1O	72123675	KHUWTVYBCSURGW-YZKFEUJJSA-N	684.813	3.115	0	1	KGAF	
CC(=O)Nn1c(Cc2c(NC(=O)c3ccccc3)sc3c2CCCC3)nnc1SCc1nnc(S)n1N	72173164	GRQHXNBOGUBHMU-UHFFFAOYSA-N	555.715	3.038	0	1	KGAF	
C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[C@@H]1CCCCNC1=O	82088051	CRORUZYZYQGTJO-QMTHXVAHSA-N	506.403	3.282	0	1	KGAF	
CC(C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1	82235535	TZONAIMOKIFHJJ-QDSKXPNFSA-N	500.684	3.385	0	1	KGAF	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O	95613486	KEYXCQSIKSZIRX-RNATXAOGSA-N	816.916	3.376	0	1	KGAF	
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CN(C)CCCN[C@H]1CC(=O)N([C@H]2C[C@@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	100014361	ZHPPDUIKQXCRCG-BWHVHDHSSA-N	584.827	3.160	0	1	KGAF	
CNC(=S)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	104451460	SFLZKDOELFHJPY-RUZDIDTESA-N	553.729	3.246	0	1	KGAF	
CC[C@H](C)[C@@H]1NC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc(n2)[C@@H](CC(=O)O)NC(=O)c2csc1n2	142957438	SWMDBTHOKJGFQB-XQDRIVNHSA-N	546.631	3.163	0	1	KGAF	
COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1C[C@H](OC(=O)[C@@H](N)C(C)C)[C@H](OC(=O)[C@@H](N)C(C)C)C1	163589473	YWWUXDKBDZZVAB-XJYHXZFBSA-N	651.164	3.424	0	1	KGAF	
COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(-n3cc(-c4cncn4C)nn3)ccc1OC)CC2	169344545	DHBXXQLHAFZLFT-UHFFFAOYSA-N	545.644	3.262	0	1	KGAF	
COC1CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1	221964525	NACVKCOLDCPLQV-AREMUKBSSA-N	726.777	3.394	0	1	KGAF	
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COc1ccc(Cl)cc1CN1C(=O)CS(=O)(=O)c2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21	299856525	JJCNKZBEXUKXJR-UHFFFAOYSA-N	535.987	3.005	0	1	KGAF	
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C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(F)cnc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O	586911330	RLEWHBWIZBFFSY-ONEIXTHHSA-N	555.647	3.494	0	1	KGAF	
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COc1cc(-c2ccccc2)ccc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587309186	VNIZXDZIKRLFSO-XJSBJYOESA-N	628.630	3.313	0	1	KGAF	
Cc1ccccc1[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587309804	DZGDADFEMGPRSI-XJSBJYOESA-N	612.631	3.148	0	1	KGAF	
Cc1cccc(C2(c3cccc(C)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1	587310166	GBFZKBHHWMKNBG-UOSWPLJASA-N	626.658	3.457	0	1	KGAF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Sc4ccccn4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3	587314632	MFBOSGUCJXQGSP-CMGOAQFESA-N	631.659	3.183	0	1	KGAF	
CCOc1ccc(-c2nc3sccn3c2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1	587321381	JHVIWYWJEFCSMD-WSCOZLQXSA-N	688.711	3.412	0	1	KGAF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1O	587650930	XMSZRNXVWIRAHQ-YHBNNMBDSA-N	586.707	3.498	0	1	KGAF	
CC1=C(C(=O)Nc2ccc3c(c2)OCO3)[C@H](c2ccc(F)c(C(=O)NCc3ccccn3)c2)NC(=O)N1	653825220	CBBCUNUDUOFOKM-QHCPKHFHSA-N	503.490	3.146	0	1	KGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1ccc(OCC(=O)N2CCC(C)CC2)cc1	961947192	FBDIIDJGKBLHOW-PHDGFQFKSA-N	612.727	3.105	0	1	KGAF	
CCOP(=O)(OCC)[C@@H]1C[C@@H](Cn2c(=O)n(C(=O)c3ccccc3F)c(=O)c3ccccc32)ON1C	1772612246	WQWTWLVWOSMELQ-HRAATJIYSA-N	519.466	3.219	0	1	KGAF	
O=C(Nc1cn(CC(=O)N2CCC(N3CCS(=O)CC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12	1772621543	TWEDEAOMADZBEM-UHFFFAOYSA-N	647.108	3.155	0	1	KGAF	
CCCOc1ccc(S(=O)(=O)NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1	1772646830	KREXZANGNYLPFU-MVJSRWOSSA-N	552.693	3.138	0	1	KGAF	
CC(C)[C@@H]1NC(=O)CCCCC=Cc2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O	1857628130	WIJBQRFTIYKBPM-RDMBEQIISA-N	512.651	3.019	0	1	KGAF	
COc1cc2c(O[C@@H]3O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3	1857757238	UEUPVNIPBSNYQL-JEHIEQBDSA-N	696.614	3.343	0	1	KGAF	
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](OC(=O)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	2356369712	YTJWCVAKZWQSRJ-QNKGHBKOSA-N	664.833	3.258	0	1	KGAF	
C[C@H](CCC[C@@H](CO)COS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356374914	KAOLEMQCYWHOJQ-PSRNSAAXSA-N	532.740	3.182	0	1	KGAF	
C[C@@H]1OC(=O)[C@H](Cc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](C)OC(=O)[C@H]1NC(=O)c1cccc(NC=O)c1O	2356523729	CDFGTWCLDDDNOL-FYZVWSQASA-N	574.586	3.020	0	1	KGAF	
CC(=O)O[C@H]1C[C@H](O)C[C@@H]2C=C[C@H]3[C@@H]4CC[C@@H]([C@](C)(O)[C@H](O)C[C@@H]5OCC(=O)[C@H]5C)[C@@]4(C)CC[C@@H]3[C@@]12C	2356544426	OQGUJEDWFILVGV-ACIGCJAKSA-N	518.691	3.430	0	1	KGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3cccnc3)C[C@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1cccnc1)[C@@H]3OC(C)=O	2356552589	VVKMSBJVPBLQCZ-LYZRXDHASA-N	774.776	3.198	0	1	KGAF	
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6CC[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	2356713827	SWEDHYDINFEBFW-VXOYTVIKSA-N	764.994	3.300	0	1	KGAF	
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@H](C)C(=O)O	2356762733	QRDHMMYWAXJDPI-JMOFZHCBSA-N	569.655	3.279	0	1	KGAF	
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@H](C4(c5ccccc5O)CCCCC4)C=C[C@]32C(=O)O)ccc1O	2356779572	AVRNIQRPMIFZEB-HEQXTJCESA-N	839.895	3.234	0	1	KGAF	
CC(C)[C@@H](O)CC[C@@H](C)[C@@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356823998	GQYJROWZIAIKNI-YXRWIVDJSA-N	532.740	3.323	0	1	KGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@H](NCC)C=C1	2356867932	WXMMWOBRZFGUIJ-NYULUDCUSA-N	510.587	3.322	0	1	KGAF	
CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@@H]21	95888349	DPTUGZGKCKYDIY-DSBYRVASSA-N	539.604	3.278	0	3	KGAF